From 61b570a585cad29c764e0510b951a3d01c89b5dc Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 29 Oct 2019 17:41:10 +1100 Subject: [PATCH 01/26] added add_TopologyObjects --- package/MDAnalysis/core/topology.py | 4 + package/MDAnalysis/core/topologyattrs.py | 8 ++ package/MDAnalysis/core/universe.py | 121 ++++++++++++++++++ .../MDAnalysisTests/core/test_universe.py | 98 ++++++++++++++ 4 files changed, 231 insertions(+) diff --git a/package/MDAnalysis/core/topology.py b/package/MDAnalysis/core/topology.py index 2f431b1b115..1855dde24c6 100644 --- a/package/MDAnalysis/core/topology.py +++ b/package/MDAnalysis/core/topology.py @@ -583,3 +583,7 @@ def add_Segment(self, **new_attrs): attr.values = np.concatenate([attr.values, np.array([newval])]) return segidx + + def add_Bond(self, values, types=None, guessed=None, order=None): + pass + diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index dff46f4e478..19cd8f8443f 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1719,6 +1719,14 @@ def get_atoms(self, ag): order) def add_bonds(self, values, types=None, guessed=True, order=None): + values = [tuple(x) for x in values] + if not all(len(x) == self._n_atoms + and all(isinstance(y, (int, np.integer)) for y in x) + for x in values): + raise ValueError(("{} must be an iterable of tuples with {}" + " atom indices").format(self.attrname, + self._n_atoms)) + if types is None: types = itertools.cycle((None,)) if guessed in (True, False): diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index 4b7f47a3536..3bde185dff8 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -127,6 +127,7 @@ AtomGroup, ResidueGroup, SegmentGroup) from .topology import Topology from .topologyattrs import AtomAttr, ResidueAttr, SegmentAttr +from .topologyobjects import TopologyObject logger = logging.getLogger("MDAnalysis.core.universe") @@ -992,6 +993,126 @@ def add_Segment(self, **attrs): self.segments = SegmentGroup(np.arange(self._topology.n_segments), self) # return the new segment return self.segments[segidx] + + def add_TopologyObject(self, value, type=None, types=None, guessed=False, + order=None): + """Add a new TopologyObject to this Universe + + Parameters + ---------- + value : tuple of ints, AtomGroup, or TopologyObject + A tuple of atom indices, or an appropriately-sized AtomGroup, + or a TopologyObject. If value is a TopologyObject, all other + keywords are ignored. + type : {'bonds', 'angles', 'dihedrals', 'impropers'} (optional) + The type of TopologyObject to add. If this is not provided and + ``value`` is not a TopologyObject, it is guessed from the number + of atoms. + types : types (optional) + guessed : bool (optional) + Whether this connection has been guessed. + order : int (optional) + """ + if isinstance(value, TopologyObject): + type = value.btype + 's' + order = value.order + guessed = value.is_guessed + try: + types = value.type + except AttributeError: + types = None + value = value.indices + elif isinstance(value, AtomGroup): + value = value.indices + + value = tuple(x.index if isinstance(x, AtomGroup) else x for x in value) + + if type is None: + try: + type = {2: 'bonds', + 3: 'angles'}[len(value)] + except KeyError: + raise ValueError('TopologyObject type must be specified for four atoms') + elif not type.endswith('s'): + type += 's' + + try: + attr = getattr(self._topology, type) + except AttributeError: + self.add_TopologyAttr(type, []) + attr = getattr(self._topology, type) + + attr.add_bonds([value], types=types, guessed=guessed, order=order) + if type == 'bonds': + try: + del self._cache['fragments'] + except KeyError: + pass + + def add_TopologyObjects(self, values, type=None, types=None, guessed=False, + order=None): + """Add new TopologyObjects to this Universe + + Parameters + ---------- + values : iterable of tuples, AtomGroups, or TopologyObjects + An iterable of: tuples of atom indices, or AtomGroups, + or TopologyObjects. If every value is a TopologyObject, all other + keywords are ignored. + type : {'bonds', 'angles', 'dihedrals', 'impropers'} (optional) + The type of TopologyObject to add. If this is not provided and + ``value`` is not a TopologyObject, it is guessed from the number + of atoms. + types : types (optional) + guessed : bool (optional) + Whether these connections has been guessed. + order : int (optional) + """ + values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) + else x for x in values] + if all(isinstance(x, TopologyObject) for x in values): + first = values[0] + type = first.btype + 's' + try: + types = value.type + except AttributeError: + types = None + guessed = first.is_guessed + order = first.order + + if type is None: + if len(set(len(x) for x in values)) == 1: + try: + type = {2: 'bonds', + 3: 'angles'}[len(values[0])] + except KeyError: + raise ValueError('TopologyObject type must be specified') + elif not type.endswith('s'): + type += 's' + + try: + attr = getattr(self._topology, type) + except AttributeError: + self.add_TopologyAttr(type, []) + attr = getattr(self._topology, type) + + attr.add_bonds(values, types=types, guessed=guessed, order=order) + if type == 'bonds': + try: + del self._cache['fragments'] + except KeyError: + pass + + + + def add_Bond(self, value, types=None, guessed=None, order=None): + self.add_TopologyObject(value, type='bonds', types=types, + guessed=guessed, order=order) + + def add_Bonds(self, values, types=None, guessed=None, order=None): + self.add_TopologyObjects(values, type='bonds', types=types, + guessed=guessed, order=order) + # TODO: Maybe put this as a Bond attribute transplant # Problems: Can we transplant onto Universe? diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index 08161790c91..a49aa8a74b0 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -664,7 +664,105 @@ def add_connection_error(self, universe, attr, values): with pytest.raises(ValueError): universe.add_TopologyAttr(attr, values) +class TestAddTopologyObject(object): + @pytest.fixture() + def universe(self): + return make_Universe() + + def test_notype_fail(self, universe): + with pytest.raises(ValueError): + universe.add_TopologyObject('silly') + + def test_wrong_number_of_atoms_fail(self, universe): + with pytest.raises(ValueError): + universe.add_TopologyObject((0, 1, 2), type='bonds') + + @pytest.mark.parametrize( + 'attr,value', ( + ('bonds', (0, 1)), + ('angle', (2, 1, 2)), + ('dihedral', (1, 2, 3, 4)), + ('impropers', (1, 2, 3, 4)) + ) + ) + def test_add_index(self, universe, attr, value): + universe.add_TopologyObject(value, type=attr) + if not attr.endswith('s'): + attr += 's' + assert hasattr(universe, attr) + attrgroup = getattr(universe, attr) + assert len(attrgroup) == 1 + + def test_add_bond(self, universe): + bond = universe.atoms[:2].bond + universe.add_TopologyObject(bond) + assert len(universe.bonds) == 1 + assert tuple(universe.bonds[0].indices) == (0, 1) + + def test_add_improper(self, universe): + improper = universe.atoms[:4].improper + universe.add_TopologyObject(improper) + assert len(universe.impropers) == 1 + assert tuple(universe.impropers[0].indices) == (0, 1, 2, 3) + + def test_add_atomgroup(self, universe): + universe.add_TopologyObject(universe.atoms[:3]) + assert len(universe.angles) == 1 + assert tuple(universe.angles[0].indices) == (0, 1, 2) + + def test_add_atomgroup_notype_error(self, universe): + with pytest.raises(ValueError): + universe.add_TopologyObject(universe.atoms[:4]) + + def test_add_atomgroup_type_error(self, universe): + with pytest.raises(ValueError): + universe.add_TopologyObject(universe.atoms[:4], type='angle') + + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [(1, 0), (1, 2)]), + ('bond', [[1, 0], [1, 2]]), + ('bonds', set([(1, 0), (1, 2)])), + ('angles', [(1, 0, 2), (1, 2, 3), (2, 1, 4)]), + ('angle', [(1, 0, 2), (1, 2, 3), (2, 1, 4)]), + ('dihedrals', [[1, 2, 3, 1], (3, 1, 5, 2)]), + ('impropers', [[1, 2, 3, 1], (3, 1, 5, 2)]), + ) + ) + def test_add_indices(self, universe, attr, values): + universe.add_TopologyObjects(values, type=attr) + if not attr.endswith('s'): + attr += 's' + assert hasattr(universe, attr) + attrgroup = getattr(universe, attr) + assert len(attrgroup) == len(values) + + def test_add_topologyobjects(self, universe): + indices = [(0, 1, 2), (2, 3, 0), (4, 2, 1)] + angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] + universe.add_TopologyObjects(angles) + assert len(universe.angles) == len(indices) + + def add_topologyobjects_notype_error(self, universe): + indices = [(0, 1, 2), (2, 3, 0), (4, 2, 1)] + angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] + mixed = angles + [(4, 5, 1)] + with pytest.raises(ValueError): + universe.add_TopologyObjects(mixed) + + def add_mixed_topologyobjects_type(self, universe): + indices = [(0, 1, 2), (2, 3, 0), (4, 2, 1)] + angles = [universe.atoms[i, j, k].angle for i, j, k in indices] + mixed = angles + [(4, 5, 1)] + universe.add_TopologyObjects(mixed, type='angle') + assert len(universe.angles) == len(indices) + 1 + + def add_bonds_refresh_fragments(self, universe): + universe.add_TopologyObject(universe.atoms[:2]) + assert len(universe.atoms.fragments) == len(universe.atoms)-1 + universe.add_TopologyObject(universe.atoms[2:4]) + assert len(universe.atoms.fragments) == len(universe.atoms)-2 class TestAllCoordinatesKwarg(object): @pytest.fixture(scope='class') From 8a5478849a8d9471df120ec40eb11a832b43cf23 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 29 Oct 2019 17:50:45 +1100 Subject: [PATCH 02/26] removed accidental addition --- package/MDAnalysis/core/topology.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/package/MDAnalysis/core/topology.py b/package/MDAnalysis/core/topology.py index 1855dde24c6..8a151eb7e37 100644 --- a/package/MDAnalysis/core/topology.py +++ b/package/MDAnalysis/core/topology.py @@ -582,8 +582,4 @@ def add_Segment(self, **new_attrs): newval = new_attrs[attr.singular] attr.values = np.concatenate([attr.values, np.array([newval])]) - return segidx - - def add_Bond(self, values, types=None, guessed=None, order=None): - pass - + return segidx \ No newline at end of file From 2dd1a8a587686e2ed366f27be7a57c2a5dfc652d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Wed, 30 Oct 2019 19:55:03 +1100 Subject: [PATCH 03/26] added delete_TopologyObject/s --- package/MDAnalysis/core/topologyattrs.py | 64 ++++++-- package/MDAnalysis/core/universe.py | 115 ++++++++++++-- .../MDAnalysisTests/core/test_universe.py | 147 +++++++++++++++++- 3 files changed, 293 insertions(+), 33 deletions(-) diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index 19cd8f8443f..3adeb73b1d9 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1643,17 +1643,28 @@ def _get_named_segment(group, segid): transplants[SegmentGroup].append( ('_get_named_segment', _get_named_segment)) +def check_values(func): + """ + Checks values passed to _Connection methods for appropriate number of + atom indices and coerces them to tuples of ints. + """ + @functools.wraps(func) + def wrapper(self, values, **kwargs): + values = [tuple(x) for x in values] + if not all(len(x) == self._n_atoms + and all(isinstance(y, (int, np.integer)) for y in x) + for x in values): + raise ValueError(("{} must be an iterable of tuples with {}" + " atom indices").format(self.attrname, + self._n_atoms)) + return func(self, values, **kwargs) + return wrapper class _Connection(AtomAttr): """Base class for connectivity between atoms""" + + @check_values def __init__(self, values, types=None, guessed=False, order=None): - values = [tuple(x) for x in values] - if not all(len(x) == self._n_atoms - and all(isinstance(y, (int, np.integer)) for y in x) - for x in values): - raise ValueError(("{} must be an iterable of tuples with {}" - " atom indices").format(self.attrname, - self._n_atoms)) self.values = values if types is None: types = [None] * len(values) @@ -1718,15 +1729,8 @@ def get_atoms(self, ag): guessed, order) + @check_values def add_bonds(self, values, types=None, guessed=True, order=None): - values = [tuple(x) for x in values] - if not all(len(x) == self._n_atoms - and all(isinstance(y, (int, np.integer)) for y in x) - for x in values): - raise ValueError(("{} must be an iterable of tuples with {}" - " atom indices").format(self.attrname, - self._n_atoms)) - if types is None: types = itertools.cycle((None,)) if guessed in (True, False): @@ -1736,6 +1740,12 @@ def add_bonds(self, values, types=None, guessed=True, order=None): existing = set(self.values) for v, t, g, o in zip(values, types, guessed, order): + # We always want the first index + # to be less than the last + # eg (0, 1) not (1, 0) + # and (4, 10, 8) not (8, 10, 4) + if v[0] > v[-1]: + v = v[::-1] if v not in existing: self.values.append(v) self.types.append(t) @@ -1746,6 +1756,30 @@ def add_bonds(self, values, types=None, guessed=True, order=None): del self._cache['bd'] except KeyError: pass + + def delete_bonds(self, values): + # values = set(tuple(v) for v in values) + clean = [] + for v in values: + if v[0] > v[-1]: + v = v[::-1] + clean.append(tuple(v)) + + to_check = set(clean) & set(self.values) + idx = [self.values.index(v) for v in to_check] + for i in sorted(idx, reverse=True): + del self.values[i] + + for attr in ('types', '_guessed', 'order'): # faster + arr = np.array(getattr(self, attr), dtype='object') + new = np.delete(arr, idx) + setattr(self, attr, list(new)) + # kill the old cache of bond Dict + try: + del self._cache['bd'] + except KeyError: + pass + class Bonds(_Connection): diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index 3bde185dff8..c92bfa1b659 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1025,8 +1025,6 @@ def add_TopologyObject(self, value, type=None, types=None, guessed=False, elif isinstance(value, AtomGroup): value = value.indices - value = tuple(x.index if isinstance(x, AtomGroup) else x for x in value) - if type is None: try: type = {2: 'bonds', @@ -1044,10 +1042,7 @@ def add_TopologyObject(self, value, type=None, types=None, guessed=False, attr.add_bonds([value], types=types, guessed=guessed, order=order) if type == 'bonds': - try: - del self._cache['fragments'] - except KeyError: - pass + self.refresh_fragments() def add_TopologyObjects(self, values, type=None, types=None, guessed=False, order=None): @@ -1080,14 +1075,17 @@ def add_TopologyObjects(self, values, type=None, types=None, guessed=False, guessed = first.is_guessed order = first.order - if type is None: - if len(set(len(x) for x in values)) == 1: + if len(set(len(x) for x in values)) == 1: + if type is None: try: type = {2: 'bonds', 3: 'angles'}[len(values[0])] except KeyError: raise ValueError('TopologyObject type must be specified') - elif not type.endswith('s'): + else: + raise ValueError('Cannot pass in multiple kinds of TopologyObjects') + + if not type.endswith('s'): type += 's' try: @@ -1098,10 +1096,7 @@ def add_TopologyObjects(self, values, type=None, types=None, guessed=False, attr.add_bonds(values, types=types, guessed=guessed, order=order) if type == 'bonds': - try: - del self._cache['fragments'] - except KeyError: - pass + self.refresh_fragments() @@ -1112,6 +1107,91 @@ def add_Bond(self, value, types=None, guessed=None, order=None): def add_Bonds(self, values, types=None, guessed=None, order=None): self.add_TopologyObjects(values, type='bonds', types=types, guessed=guessed, order=order) + + def delete_TopologyObject(self, value, type=None): + """Delete a TopologyObject from this Universe + + Parameters + ---------- + value : tuple of ints, AtomGroup, or TopologyObject + A tuple of atom indices, or an appropriately-sized AtomGroup, + or a TopologyObject. If value is a TopologyObject, ``type`` + is ignored. + type : {'bonds', 'angles', 'dihedrals', 'impropers'} (optional) + The type of TopologyObject to remove. If this is not provided and + ``value`` is not a TopologyObject, it is guessed from the number + of atoms. + """ + if isinstance(value, TopologyObject): + type = value.btype + 's' + value = value.indices + elif isinstance(value, AtomGroup): + value = value.indices + + if type is None: + try: + type = {2: 'bonds', + 3: 'angles'}[len(value)] + except KeyError: + raise ValueError('TopologyObject type must be specified for four atoms') + elif not type.endswith('s'): + type += 's' + + try: + attr = getattr(self._topology, type) + except AttributeError: + raise ValueError('There are no {} to delete'.format(type)) + + attr.delete_bonds([value]) + if type == 'bonds': + self.refresh_fragments() + + def delete_TopologyObjects(self, values, type=None): + """Delete TopologyObjects from this Universe + + Parameters + ---------- + values : iterable of tuples, AtomGroups, or TopologyObjects + An iterable of: tuples of atom indices, or AtomGroups, + or TopologyObjects. If every value is a TopologyObject, ``type`` + is ignored + type : {'bonds', 'angles', 'dihedrals', 'impropers'} (optional) + The type of TopologyObject to add. If this is not provided and + ``values`` are not all TopologyObjects, it is guessed from the number + of atoms. + """ + values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) + else x for x in values] + if all(isinstance(x, TopologyObject) for x in values): + first = values[0] + type = first.btype + 's' + try: + types = value.type + except AttributeError: + types = None + guessed = first.is_guessed + order = first.order + + if len(set(len(x) for x in values)) == 1: + if type is None: + try: + type = {2: 'bonds', + 3: 'angles'}[len(values[0])] + except KeyError: + raise ValueError('TopologyObject type must be specified') + else: + raise ValueError('Cannot pass in multiple kinds of TopologyObjects') + if not type.endswith('s'): + type += 's' + + try: + attr = getattr(self._topology, type) + except AttributeError: + raise ValueError('There are no {} to delete'.format(type)) + + attr.delete_bonds(values) + if type == 'bonds': + self.refresh_fragments() # TODO: Maybe put this as a Bond attribute transplant @@ -1151,6 +1231,15 @@ def _fragdict(self): fragdict[a.ix] = fraginfo(i, f) return fragdict + + def refresh_fragments(self): + """ + Refresh the cache of fragments. + """ + try: + del self._cache['fragments'] + except KeyError: + pass # TODO: what is the point of this function??? diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index a49aa8a74b0..3cffdeeb2d6 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -718,6 +718,17 @@ def test_add_atomgroup_type_error(self, universe): with pytest.raises(ValueError): universe.add_TopologyObject(universe.atoms[:4], type='angle') + def add_bond_refresh_fragments(self, universe): + universe.add_TopologyObject(universe.atoms[:2]) + assert len(universe.atoms.fragments) == len(universe.atoms)-1 + universe.add_TopologyObject(universe.atoms[2:4]) + assert len(universe.atoms.fragments) == len(universe.atoms)-2 + + +class TestAddTopologyObjects(object): + @pytest.fixture() + def universe(self): + return make_Universe() @pytest.mark.parametrize( 'attr,values', ( @@ -758,12 +769,138 @@ def add_mixed_topologyobjects_type(self, universe): universe.add_TopologyObjects(mixed, type='angle') assert len(universe.angles) == len(indices) + 1 - def add_bonds_refresh_fragments(self, universe): - universe.add_TopologyObject(universe.atoms[:2]) - assert len(universe.atoms.fragments) == len(universe.atoms)-1 - universe.add_TopologyObject(universe.atoms[2:4]) - assert len(universe.atoms.fragments) == len(universe.atoms)-2 + def add_mixed_topologyobjects_error(self, universe): + indices = [(0, 1, 2), (2, 3, 0), (4, 1)] + with pytest.raises(ValueError): + universe.add_TopologyObjects(indices, type='angles') + + +class TestDeleteTopologyObject(object): + @pytest.fixture() + def universe(self): + TOP = {'bonds': [(0, 1), (2, 3), (3, 4), (4, 5), (7, 8)], + 'angles': [(0, 1, 2), (3, 4, 5), (8, 2, 4)], + 'dihedrals': [(9, 2, 3, 4), (1, 3, 4, 2)], + 'impropers': [(1, 3, 5, 2), (1, 6, 7, 2), (5, 3, 4, 2)]} + u = make_Universe() + for attr, values in TOP.items(): + u.add_TopologyObjects(values, type=attr) + return u + + def test_notype_fail(self, universe): + with pytest.raises(ValueError): + universe.delete_TopologyObject('silly') + + def test_wrong_number_of_atoms_nofail(self, universe): + n_bonds = len(universe.bonds) + universe.delete_TopologyObject((0, 1, 2), type='bonds') + assert len(universe.bonds) == n_bonds + + @pytest.mark.parametrize( + 'attr,value', ( + ('bonds', (0, 1)), + ('angles', (0, 1, 2)), + ('dihedrals', (4, 3, 2, 9)), + ('impropers', (1, 3, 5, 2)) + ) + ) + def test_delete_index(self, universe, attr, value): + n_attr = len(getattr(universe, attr)) + universe.delete_TopologyObject(value, type=attr) + if not attr.endswith('s'): + attr += 's' + assert hasattr(universe, attr) + attrgroup = getattr(universe, attr) + assert len(attrgroup) == n_attr-1 + def test_delete_bond(self, universe): + assert tuple(universe.bonds[0].indices) == (0, 1) + n_bonds = len(universe.bonds) + bond = universe.atoms[:2].bond + universe.delete_TopologyObject(bond) + assert len(universe.bonds) == n_bonds-1 + assert tuple(universe.bonds[0].indices) != (0, 1) + + def test_delete_improper(self, universe): + n_impropers = len(universe.impropers) + improper = universe.atoms[[1, 3, 5, 2]].improper + universe.delete_TopologyObject(improper) + assert len(universe.impropers) == n_impropers-1 + + def test_delete_atomgroup(self, universe): + assert tuple(universe.angles[0].indices) == (0, 1, 2) + n_angles = len(universe.angles) + universe.delete_TopologyObject(universe.atoms[:3]) + assert len(universe.angles) == n_angles-1 + assert tuple(universe.angles[0].indices) != (0, 1, 2) + + def test_delete_atomgroup_notype_error(self, universe): + with pytest.raises(ValueError): + universe.delete_TopologyObject(universe.atoms[:4]) + + def test_delete_atomgroup_type_noerror(self, universe): + n_attr = len(universe.angles) + universe.delete_TopologyObject(universe.atoms[:4], type='angle') + assert len(universe.angles) == n_attr + + def delete_bond_refresh_fragments(self, universe): + n_fragments = len(universe.atoms.fragments) + universe.delete_TopologyObject(universe.atoms[[2, 3]]) + assert len(universe.atoms.fragments) == n_fragments + 1 + +class TestDeleteTopologyObjects(object): + @pytest.fixture() + def universe(self): + TOP = {'bonds': [(0, 1), (2, 3), (3, 4), (4, 5), (7, 8)], + 'angles': [(0, 1, 2), (3, 4, 5), (8, 2, 4)], + 'dihedrals': [(9, 2, 3, 4), (1, 3, 4, 2)], + 'impropers': [(1, 3, 5, 2), (1, 6, 7, 2), (5, 3, 4, 2)]} + u = make_Universe() + for attr, values in TOP.items(): + u.add_TopologyObjects(values, type=attr) + return u + + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [(1, 0), (2, 3)]), + ('bonds', set([(1, 0), (2, 3)])), + ('angles', [(2, 1, 0), (3, 4, 5)]), + ('dihedrals', [[9, 2, 3, 4]]), + ('impropers', [[1, 3, 5, 2], (5, 3, 4, 2)]), + ) + ) + def test_delete_indices(self, universe, attr, values): + n_attr = len(getattr(universe, attr)) + universe.delete_TopologyObjects(values, type=attr) + if not attr.endswith('s'): + attr += 's' + attrgroup = getattr(universe, attr) + assert len(attrgroup) == n_attr-len(values) + + def test_delete_topologyobjects(self, universe): + indices = [(0, 1, 2), (3, 4, 5)] + angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] + universe.delete_TopologyObjects(angles) + assert len(universe.angles) == 1 + + def delete_topologyobjects_notype_error(self, universe): + indices = [(0, 1, 2), (2, 3, 0), (4, 2, 1)] + angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] + mixed = angles + [(4, 5, 1)] + with pytest.raises(ValueError): + universe.delete_TopologyObjects(mixed) + + def delete_mixed_topologyobjects_type(self, universe): + mixed = [universe.atoms[[0, 1, 2]].angle, (3, 4, 5)] + universe.delete_TopologyObjects(mixed, type='angle') + assert len(universe.angles) == 1 + + def ignore_topologyobjects_not_in_universe(self, universe): + n_bonds = len(universe.bonds) + bonds = [(0, 1), (99, 100), (22, 2)] + universe.delete_TopologyObjects(bonds, type='bonds') + assert len(universe.bonds) == n_bonds-1 + class TestAllCoordinatesKwarg(object): @pytest.fixture(scope='class') def u_GRO_TRR(self): From deda689478be53fc251b36805aad5a38dfd99d2a Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Wed, 30 Oct 2019 19:56:21 +1100 Subject: [PATCH 04/26] updated CHANGELOG --- .../MDAnalysisTests/data/adk_autopsf-temp.pdb | 3343 + .../data/adk_autopsf-temp.pdb_4P1.pdb | 3341 + .../MDAnalysisTests/data/adk_autopsf-temp.top | 50968 ++++++++++++++++ .../data/adk_autopsf-temp.xbgf | 10030 +++ .../data/adk_autopsf_formatted.pdb | 3341 + 5 files changed, 71023 insertions(+) create mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb create mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb_4P1.pdb create mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf-temp.top create mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf-temp.xbgf create mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf_formatted.pdb diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb new file mode 100644 index 00000000000..72dd533942a --- /dev/null +++ b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb @@ -0,0 +1,3343 @@ +CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1 +ATOM 1 N MET 4 1 -11.053 26.680 12.742 0.00 0.00 4AKE +ATOM 2 HT1 MET 4 1 -10.557 27.134 11.954 0.00 0.00 4AKE +ATOM 3 HT2 MET 4 1 -11.565 27.408 13.276 0.00 0.00 4AKE +ATOM 4 HT3 MET 4 1 -11.767 26.028 12.338 0.00 0.00 4AKE +ATOM 5 CA MET 4 1 -10.097 25.954 13.632 0.00 0.00 4AKE +ATOM 6 HA MET 4 1 -9.303 26.646 13.886 0.00 0.00 4AKE +ATOM 7 CB MET 4 1 -10.869 25.530 14.911 0.00 0.00 4AKE +ATOM 8 HB1 MET 4 1 -11.365 24.545 14.758 0.00 0.00 4AKE +ATOM 9 HB2 MET 4 1 -11.686 26.258 15.124 0.00 0.00 4AKE +ATOM 10 CG MET 4 1 -9.993 25.509 16.181 0.00 0.00 4AKE +ATOM 11 HG1 MET 4 1 -10.547 26.033 16.994 0.00 0.00 4AKE +ATOM 12 HG2 MET 4 1 -9.068 26.105 16.010 0.00 0.00 4AKE +ATOM 13 SD MET 4 1 -9.555 23.853 16.769 0.00 0.00 4AKE +ATOM 14 CE MET 4 1 -11.146 23.543 17.595 0.00 0.00 4AKE +ATOM 15 HE1 MET 4 1 -12.000 23.597 16.888 0.00 0.00 4AKE +ATOM 16 HE2 MET 4 1 -11.328 24.280 18.409 0.00 0.00 4AKE +ATOM 17 HE3 MET 4 1 -11.161 22.534 18.063 0.00 0.00 4AKE +ATOM 18 C MET 4 1 -9.484 24.769 12.896 0.00 0.00 4AKE +ATOM 19 O MET 4 1 -10.210 23.949 12.352 0.00 0.00 4AKE +ATOM 20 N ARG 4 2 -8.155 24.716 12.738 0.00 0.00 4AKE +ATOM 21 HN ARG 4 2 -7.563 25.457 13.113 0.00 0.00 4AKE +ATOM 22 CA ARG 4 2 -7.477 23.806 11.838 0.00 0.00 4AKE +ATOM 23 HA ARG 4 2 -8.177 23.121 11.390 0.00 0.00 4AKE +ATOM 24 CB ARG 4 2 -6.746 24.609 10.745 0.00 0.00 4AKE +ATOM 25 HB1 ARG 4 2 -6.241 23.910 10.040 0.00 0.00 4AKE +ATOM 26 HB2 ARG 4 2 -5.956 25.213 11.249 0.00 0.00 4AKE +ATOM 27 CG ARG 4 2 -7.630 25.576 9.934 0.00 0.00 4AKE +ATOM 28 HG1 ARG 4 2 -8.642 25.663 10.378 0.00 0.00 4AKE +ATOM 29 HG2 ARG 4 2 -7.756 25.124 8.929 0.00 0.00 4AKE +ATOM 30 CD ARG 4 2 -7.013 26.977 9.855 0.00 0.00 4AKE +ATOM 31 HD1 ARG 4 2 -5.908 26.897 9.963 0.00 0.00 4AKE +ATOM 32 HD2 ARG 4 2 -7.396 27.635 10.671 0.00 0.00 4AKE +ATOM 33 NE ARG 4 2 -7.357 27.538 8.504 0.00 0.00 4AKE +ATOM 34 HE ARG 4 2 -7.993 27.046 7.925 0.00 0.00 4AKE +ATOM 35 CZ ARG 4 2 -6.663 28.532 7.937 0.00 0.00 4AKE +ATOM 36 NH1 ARG 4 2 -5.740 29.204 8.611 0.00 0.00 4AKE +ATOM 37 HH11 ARG 4 2 -5.508 28.887 9.528 0.00 0.00 4AKE +ATOM 38 HH12 ARG 4 2 -5.228 29.935 8.188 0.00 0.00 4AKE +ATOM 39 NH2 ARG 4 2 -6.898 28.852 6.667 0.00 0.00 4AKE +ATOM 40 HH21 ARG 4 2 -7.598 28.372 6.157 0.00 0.00 4AKE +ATOM 41 HH22 ARG 4 2 -6.375 29.585 6.248 0.00 0.00 4AKE +ATOM 42 C ARG 4 2 -6.428 22.993 12.568 0.00 0.00 4AKE +ATOM 43 O ARG 4 2 -5.577 23.543 13.263 0.00 0.00 4AKE +ATOM 44 N ILE 4 3 -6.474 21.656 12.431 0.00 0.00 4AKE +ATOM 45 HN ILE 4 3 -7.151 21.219 11.837 0.00 0.00 4AKE +ATOM 46 CA ILE 4 3 -5.645 20.766 13.229 0.00 0.00 4AKE +ATOM 47 HA ILE 4 3 -4.846 21.320 13.693 0.00 0.00 4AKE +ATOM 48 CB ILE 4 3 -6.475 20.079 14.320 0.00 0.00 4AKE +ATOM 49 HB ILE 4 3 -7.212 19.409 13.823 0.00 0.00 4AKE +ATOM 50 CG2 ILE 4 3 -5.542 19.237 15.215 0.00 0.00 4AKE +ATOM 51 HG21 ILE 4 3 -4.695 19.852 15.586 0.00 0.00 4AKE +ATOM 52 HG22 ILE 4 3 -5.128 18.363 14.670 0.00 0.00 4AKE +ATOM 53 HG23 ILE 4 3 -6.095 18.846 16.090 0.00 0.00 4AKE +ATOM 54 CG1 ILE 4 3 -7.306 21.073 15.176 0.00 0.00 4AKE +ATOM 55 HG11 ILE 4 3 -7.826 21.809 14.527 0.00 0.00 4AKE +ATOM 56 HG12 ILE 4 3 -6.630 21.651 15.837 0.00 0.00 4AKE +ATOM 57 CD ILE 4 3 -8.386 20.388 16.021 0.00 0.00 4AKE +ATOM 58 HD1 ILE 4 3 -7.956 19.616 16.690 0.00 0.00 4AKE +ATOM 59 HD2 ILE 4 3 -9.138 19.912 15.357 0.00 0.00 4AKE +ATOM 60 HD3 ILE 4 3 -8.909 21.131 16.659 0.00 0.00 4AKE +ATOM 61 C ILE 4 3 -5.006 19.701 12.340 0.00 0.00 4AKE +ATOM 62 O ILE 4 3 -5.671 19.161 11.460 0.00 0.00 4AKE +ATOM 63 N ILE 4 4 -3.711 19.362 12.544 0.00 0.00 4AKE +ATOM 64 HN ILE 4 4 -3.167 19.880 13.206 0.00 0.00 4AKE +ATOM 65 CA ILE 4 4 -3.074 18.168 11.972 0.00 0.00 4AKE +ATOM 66 HA ILE 4 4 -3.706 17.739 11.207 0.00 0.00 4AKE +ATOM 67 CB ILE 4 4 -1.689 18.443 11.366 0.00 0.00 4AKE +ATOM 68 HB ILE 4 4 -1.054 18.928 12.142 0.00 0.00 4AKE +ATOM 69 CG2 ILE 4 4 -0.999 17.134 10.901 0.00 0.00 4AKE +ATOM 70 HG21 ILE 4 4 -1.624 16.620 10.138 0.00 0.00 4AKE +ATOM 71 HG22 ILE 4 4 -0.810 16.431 11.736 0.00 0.00 4AKE +ATOM 72 HG23 ILE 4 4 -0.012 17.352 10.445 0.00 0.00 4AKE +ATOM 73 CG1 ILE 4 4 -1.807 19.409 10.169 0.00 0.00 4AKE +ATOM 74 HG11 ILE 4 4 -2.488 20.237 10.447 0.00 0.00 4AKE +ATOM 75 HG12 ILE 4 4 -2.271 18.866 9.315 0.00 0.00 4AKE +ATOM 76 CD ILE 4 4 -0.463 20.006 9.734 0.00 0.00 4AKE +ATOM 77 HD1 ILE 4 4 0.278 19.216 9.495 0.00 0.00 4AKE +ATOM 78 HD2 ILE 4 4 -0.036 20.641 10.540 0.00 0.00 4AKE +ATOM 79 HD3 ILE 4 4 -0.587 20.630 8.826 0.00 0.00 4AKE +ATOM 80 C ILE 4 4 -2.911 17.124 13.068 0.00 0.00 4AKE +ATOM 81 O ILE 4 4 -2.479 17.440 14.178 0.00 0.00 4AKE +ATOM 82 N LEU 4 5 -3.234 15.843 12.787 0.00 0.00 4AKE +ATOM 83 HN LEU 4 5 -3.655 15.611 11.903 0.00 0.00 4AKE +ATOM 84 CA LEU 4 5 -2.941 14.746 13.693 0.00 0.00 4AKE +ATOM 85 HA LEU 4 5 -2.727 15.144 14.676 0.00 0.00 4AKE +ATOM 86 CB LEU 4 5 -4.125 13.766 13.851 0.00 0.00 4AKE +ATOM 87 HB1 LEU 4 5 -3.880 13.034 14.650 0.00 0.00 4AKE +ATOM 88 HB2 LEU 4 5 -4.262 13.202 12.899 0.00 0.00 4AKE +ATOM 89 CG LEU 4 5 -5.473 14.430 14.196 0.00 0.00 4AKE +ATOM 90 HG LEU 4 5 -5.761 15.074 13.329 0.00 0.00 4AKE +ATOM 91 CD1 LEU 4 5 -6.539 13.343 14.366 0.00 0.00 4AKE +ATOM 92 HD11 LEU 4 5 -6.273 12.670 15.209 0.00 0.00 4AKE +ATOM 93 HD12 LEU 4 5 -6.618 12.729 13.442 0.00 0.00 4AKE +ATOM 94 HD13 LEU 4 5 -7.530 13.795 14.577 0.00 0.00 4AKE +ATOM 95 CD2 LEU 4 5 -5.432 15.316 15.452 0.00 0.00 4AKE +ATOM 96 HD21 LEU 4 5 -4.573 16.018 15.432 0.00 0.00 4AKE +ATOM 97 HD22 LEU 4 5 -5.369 14.689 16.362 0.00 0.00 4AKE +ATOM 98 HD23 LEU 4 5 -6.359 15.920 15.524 0.00 0.00 4AKE +ATOM 99 C LEU 4 5 -1.697 13.972 13.276 0.00 0.00 4AKE +ATOM 100 O LEU 4 5 -1.602 13.391 12.192 0.00 0.00 4AKE +ATOM 101 N LEU 4 6 -0.698 13.933 14.170 0.00 0.00 4AKE +ATOM 102 HN LEU 4 6 -0.817 14.371 15.069 0.00 0.00 4AKE +ATOM 103 CA LEU 4 6 0.610 13.369 13.924 0.00 0.00 4AKE +ATOM 104 HA LEU 4 6 0.679 13.057 12.892 0.00 0.00 4AKE +ATOM 105 CB LEU 4 6 1.657 14.471 14.225 0.00 0.00 4AKE +ATOM 106 HB1 LEU 4 6 2.035 14.381 15.266 0.00 0.00 4AKE +ATOM 107 HB2 LEU 4 6 1.120 15.448 14.180 0.00 0.00 4AKE +ATOM 108 CG LEU 4 6 2.849 14.603 13.255 0.00 0.00 4AKE +ATOM 109 HG LEU 4 6 3.482 13.688 13.316 0.00 0.00 4AKE +ATOM 110 CD1 LEU 4 6 2.410 14.818 11.796 0.00 0.00 4AKE +ATOM 111 HD11 LEU 4 6 1.684 15.657 11.734 0.00 0.00 4AKE +ATOM 112 HD12 LEU 4 6 1.935 13.914 11.367 0.00 0.00 4AKE +ATOM 113 HD13 LEU 4 6 3.286 15.079 11.165 0.00 0.00 4AKE +ATOM 114 CD2 LEU 4 6 3.694 15.803 13.708 0.00 0.00 4AKE +ATOM 115 HD21 LEU 4 6 4.046 15.660 14.753 0.00 0.00 4AKE +ATOM 116 HD22 LEU 4 6 3.086 16.732 13.677 0.00 0.00 4AKE +ATOM 117 HD23 LEU 4 6 4.578 15.942 13.054 0.00 0.00 4AKE +ATOM 118 C LEU 4 6 0.799 12.131 14.797 0.00 0.00 4AKE +ATOM 119 O LEU 4 6 0.167 11.973 15.838 0.00 0.00 4AKE +ATOM 120 N GLY 4 7 1.632 11.158 14.382 0.00 0.00 4AKE +ATOM 121 HN GLY 4 7 2.162 11.273 13.547 0.00 0.00 4AKE +ATOM 122 CA GLY 4 7 1.895 9.974 15.203 0.00 0.00 4AKE +ATOM 123 HA1 GLY 4 7 1.135 9.856 15.965 0.00 0.00 4AKE +ATOM 124 HA2 GLY 4 7 2.883 10.086 15.626 0.00 0.00 4AKE +ATOM 125 C GLY 4 7 1.878 8.709 14.404 0.00 0.00 4AKE +ATOM 126 O GLY 4 7 1.370 8.663 13.278 0.00 0.00 4AKE +ATOM 127 N ALA 4 8 2.392 7.617 14.993 0.00 0.00 4AKE +ATOM 128 HN ALA 4 8 2.785 7.695 15.911 0.00 0.00 4AKE +ATOM 129 CA ALA 4 8 2.606 6.328 14.367 0.00 0.00 4AKE +ATOM 130 HA ALA 4 8 3.321 6.497 13.574 0.00 0.00 4AKE +ATOM 131 CB ALA 4 8 3.276 5.409 15.411 0.00 0.00 4AKE +ATOM 132 HB1 ALA 4 8 2.620 5.235 16.289 0.00 0.00 4AKE +ATOM 133 HB2 ALA 4 8 4.215 5.876 15.786 0.00 0.00 4AKE +ATOM 134 HB3 ALA 4 8 3.563 4.421 14.994 0.00 0.00 4AKE +ATOM 135 C ALA 4 8 1.361 5.649 13.752 0.00 0.00 4AKE +ATOM 136 O ALA 4 8 0.207 6.056 13.981 0.00 0.00 4AKE +ATOM 137 N PRO 4 9 1.500 4.604 12.937 0.00 0.00 4AKE +ATOM 138 CD PRO 4 9 2.744 4.253 12.240 0.00 0.00 4AKE +ATOM 139 HD1 PRO 4 9 3.409 3.692 12.935 0.00 0.00 4AKE +ATOM 140 HD2 PRO 4 9 3.275 5.150 11.854 0.00 0.00 4AKE +ATOM 141 CA PRO 4 9 0.391 3.743 12.537 0.00 0.00 4AKE +ATOM 142 HA PRO 4 9 -0.315 4.324 11.967 0.00 0.00 4AKE +ATOM 143 CB PRO 4 9 1.080 2.644 11.701 0.00 0.00 4AKE +ATOM 144 HB1 PRO 4 9 0.417 2.185 10.947 0.00 0.00 4AKE +ATOM 145 HB2 PRO 4 9 1.477 1.840 12.369 0.00 0.00 4AKE +ATOM 146 CG PRO 4 9 2.297 3.345 11.095 0.00 0.00 4AKE +ATOM 147 HG1 PRO 4 9 3.104 2.633 10.811 0.00 0.00 4AKE +ATOM 148 HG2 PRO 4 9 2.015 3.953 10.212 0.00 0.00 4AKE +ATOM 149 C PRO 4 9 -0.333 3.147 13.733 0.00 0.00 4AKE +ATOM 150 O PRO 4 9 0.263 2.366 14.444 0.00 0.00 4AKE +ATOM 151 N GLY 4 10 -1.607 3.478 14.023 0.00 0.00 4AKE +ATOM 152 HN GLY 4 10 -2.103 4.132 13.468 0.00 0.00 4AKE +ATOM 153 CA GLY 4 10 -2.271 2.876 15.192 0.00 0.00 4AKE +ATOM 154 HA1 GLY 4 10 -1.838 1.906 15.415 0.00 0.00 4AKE +ATOM 155 HA2 GLY 4 10 -3.322 2.791 14.968 0.00 0.00 4AKE +ATOM 156 C GLY 4 10 -2.172 3.684 16.460 0.00 0.00 4AKE +ATOM 157 O GLY 4 10 -2.684 3.285 17.503 0.00 0.00 4AKE +ATOM 158 N ALA 4 11 -1.564 4.884 16.397 0.00 0.00 4AKE +ATOM 159 HN ALA 4 11 -1.003 5.116 15.605 0.00 0.00 4AKE +ATOM 160 CA ALA 4 11 -1.446 5.791 17.528 0.00 0.00 4AKE +ATOM 161 HA ALA 4 11 -0.888 5.274 18.298 0.00 0.00 4AKE +ATOM 162 CB ALA 4 11 -0.624 7.020 17.099 0.00 0.00 4AKE +ATOM 163 HB1 ALA 4 11 -1.144 7.629 16.335 0.00 0.00 4AKE +ATOM 164 HB2 ALA 4 11 0.362 6.698 16.701 0.00 0.00 4AKE +ATOM 165 HB3 ALA 4 11 -0.415 7.664 17.983 0.00 0.00 4AKE +ATOM 166 C ALA 4 11 -2.767 6.242 18.176 0.00 0.00 4AKE +ATOM 167 O ALA 4 11 -2.816 6.553 19.358 0.00 0.00 4AKE +ATOM 168 N GLY 4 12 -3.886 6.242 17.418 0.00 0.00 4AKE +ATOM 169 HN GLY 4 12 -3.847 5.836 16.517 0.00 0.00 4AKE +ATOM 170 CA GLY 4 12 -5.205 6.616 17.945 0.00 0.00 4AKE +ATOM 171 HA1 GLY 4 12 -5.144 6.862 18.997 0.00 0.00 4AKE +ATOM 172 HA2 GLY 4 12 -5.881 5.791 17.768 0.00 0.00 4AKE +ATOM 173 C GLY 4 12 -5.807 7.815 17.272 0.00 0.00 4AKE +ATOM 174 O GLY 4 12 -6.850 8.302 17.687 0.00 0.00 4AKE +ATOM 175 N LYS 4 13 -5.173 8.307 16.191 0.00 0.00 4AKE +ATOM 176 HN LYS 4 13 -4.299 7.923 15.947 0.00 0.00 4AKE +ATOM 177 CA LYS 4 13 -5.576 9.505 15.461 0.00 0.00 4AKE +ATOM 178 HA LYS 4 13 -5.475 10.337 16.147 0.00 0.00 4AKE +ATOM 179 CB LYS 4 13 -4.637 9.763 14.259 0.00 0.00 4AKE +ATOM 180 HB1 LYS 4 13 -4.992 10.682 13.727 0.00 0.00 4AKE +ATOM 181 HB2 LYS 4 13 -4.720 8.933 13.530 0.00 0.00 4AKE +ATOM 182 CG LYS 4 13 -3.170 10.008 14.659 0.00 0.00 4AKE +ATOM 183 HG1 LYS 4 13 -2.740 9.142 15.198 0.00 0.00 4AKE +ATOM 184 HG2 LYS 4 13 -3.161 10.865 15.380 0.00 0.00 4AKE +ATOM 185 CD LYS 4 13 -2.307 10.429 13.455 0.00 0.00 4AKE +ATOM 186 HD1 LYS 4 13 -1.324 10.800 13.819 0.00 0.00 4AKE +ATOM 187 HD2 LYS 4 13 -2.813 11.295 12.966 0.00 0.00 4AKE +ATOM 188 CE LYS 4 13 -2.097 9.371 12.380 0.00 0.00 4AKE +ATOM 189 HE1 LYS 4 13 -1.557 9.793 11.503 0.00 0.00 4AKE +ATOM 190 HE2 LYS 4 13 -3.066 8.949 12.037 0.00 0.00 4AKE +ATOM 191 NZ LYS 4 13 -1.274 8.303 12.963 0.00 0.00 4AKE +ATOM 192 HZ1 LYS 4 13 -1.599 8.104 13.926 0.00 0.00 4AKE +ATOM 193 HZ2 LYS 4 13 -0.272 8.622 13.051 0.00 0.00 4AKE +ATOM 194 HZ3 LYS 4 13 -1.273 7.438 12.403 0.00 0.00 4AKE +ATOM 195 C LYS 4 13 -7.040 9.537 15.013 0.00 0.00 4AKE +ATOM 196 O LYS 4 13 -7.814 10.319 15.546 0.00 0.00 4AKE +ATOM 197 N GLY 4 14 -7.464 8.657 14.074 0.00 0.00 4AKE +ATOM 198 HN GLY 4 14 -6.800 8.143 13.552 0.00 0.00 4AKE +ATOM 199 CA GLY 4 14 -8.847 8.577 13.578 0.00 0.00 4AKE +ATOM 200 HA1 GLY 4 14 -8.911 7.743 12.897 0.00 0.00 4AKE +ATOM 201 HA2 GLY 4 14 -9.062 9.511 13.078 0.00 0.00 4AKE +ATOM 202 C GLY 4 14 -9.917 8.374 14.628 0.00 0.00 4AKE +ATOM 203 O GLY 4 14 -10.980 8.983 14.586 0.00 0.00 4AKE +ATOM 204 N THR 4 15 -9.628 7.540 15.647 0.00 0.00 4AKE +ATOM 205 HN THR 4 15 -8.770 7.043 15.643 0.00 0.00 4AKE +ATOM 206 CA THR 4 15 -10.459 7.331 16.838 0.00 0.00 4AKE +ATOM 207 HA THR 4 15 -11.394 6.889 16.525 0.00 0.00 4AKE +ATOM 208 CB THR 4 15 -9.758 6.429 17.855 0.00 0.00 4AKE +ATOM 209 HB THR 4 15 -8.795 6.894 18.172 0.00 0.00 4AKE +ATOM 210 OG1 THR 4 15 -9.451 5.169 17.276 0.00 0.00 4AKE +ATOM 211 HG1 THR 4 15 -10.293 4.694 17.292 0.00 0.00 4AKE +ATOM 212 CG2 THR 4 15 -10.605 6.155 19.105 0.00 0.00 4AKE +ATOM 213 HG21 THR 4 15 -11.620 5.794 18.837 0.00 0.00 4AKE +ATOM 214 HG22 THR 4 15 -10.710 7.075 19.720 0.00 0.00 4AKE +ATOM 215 HG23 THR 4 15 -10.120 5.388 19.747 0.00 0.00 4AKE +ATOM 216 C THR 4 15 -10.793 8.632 17.539 0.00 0.00 4AKE +ATOM 217 O THR 4 15 -11.934 8.922 17.892 0.00 0.00 4AKE +ATOM 218 N GLN 4 16 -9.775 9.485 17.729 0.00 0.00 4AKE +ATOM 219 HN GLN 4 16 -8.852 9.254 17.420 0.00 0.00 4AKE +ATOM 220 CA GLN 4 16 -9.946 10.775 18.346 0.00 0.00 4AKE +ATOM 221 HA GLN 4 16 -10.722 10.698 19.093 0.00 0.00 4AKE +ATOM 222 CB GLN 4 16 -8.627 11.184 19.029 0.00 0.00 4AKE +ATOM 223 HB1 GLN 4 16 -8.721 12.222 19.405 0.00 0.00 4AKE +ATOM 224 HB2 GLN 4 16 -7.806 11.175 18.275 0.00 0.00 4AKE +ATOM 225 CG GLN 4 16 -8.242 10.233 20.192 0.00 0.00 4AKE +ATOM 226 HG1 GLN 4 16 -7.330 10.583 20.707 0.00 0.00 4AKE +ATOM 227 HG2 GLN 4 16 -8.032 9.217 19.793 0.00 0.00 4AKE +ATOM 228 CD GLN 4 16 -9.317 10.061 21.267 0.00 0.00 4AKE +ATOM 229 OE1 GLN 4 16 -9.498 8.981 21.807 0.00 0.00 4AKE +ATOM 230 NE2 GLN 4 16 -10.039 11.155 21.602 0.00 0.00 4AKE +ATOM 231 HE21 GLN 4 16 -10.681 11.038 22.354 0.00 0.00 4AKE +ATOM 232 HE22 GLN 4 16 -9.889 12.012 21.129 0.00 0.00 4AKE +ATOM 233 C GLN 4 16 -10.427 11.851 17.392 0.00 0.00 4AKE +ATOM 234 O GLN 4 16 -11.102 12.793 17.807 0.00 0.00 4AKE +ATOM 235 N ALA 4 17 -10.132 11.725 16.087 0.00 0.00 4AKE +ATOM 236 HN ALA 4 17 -9.503 11.000 15.790 0.00 0.00 4AKE +ATOM 237 CA ALA 4 17 -10.613 12.592 15.034 0.00 0.00 4AKE +ATOM 238 HA ALA 4 17 -10.229 13.574 15.251 0.00 0.00 4AKE +ATOM 239 CB ALA 4 17 -10.095 12.110 13.664 0.00 0.00 4AKE +ATOM 240 HB1 ALA 4 17 -10.543 11.132 13.392 0.00 0.00 4AKE +ATOM 241 HB2 ALA 4 17 -8.991 11.989 13.680 0.00 0.00 4AKE +ATOM 242 HB3 ALA 4 17 -10.352 12.832 12.862 0.00 0.00 4AKE +ATOM 243 C ALA 4 17 -12.130 12.718 14.980 0.00 0.00 4AKE +ATOM 244 O ALA 4 17 -12.675 13.810 14.849 0.00 0.00 4AKE +ATOM 245 N GLN 4 18 -12.836 11.585 15.151 0.00 0.00 4AKE +ATOM 246 HN GLN 4 18 -12.338 10.718 15.195 0.00 0.00 4AKE +ATOM 247 CA GLN 4 18 -14.284 11.508 15.252 0.00 0.00 4AKE +ATOM 248 HA GLN 4 18 -14.696 11.844 14.315 0.00 0.00 4AKE +ATOM 249 CB GLN 4 18 -14.695 10.044 15.527 0.00 0.00 4AKE +ATOM 250 HB1 GLN 4 18 -15.789 9.992 15.733 0.00 0.00 4AKE +ATOM 251 HB2 GLN 4 18 -14.150 9.717 16.442 0.00 0.00 4AKE +ATOM 252 CG GLN 4 18 -14.363 9.086 14.353 0.00 0.00 4AKE +ATOM 253 HG1 GLN 4 18 -13.387 9.353 13.893 0.00 0.00 4AKE +ATOM 254 HG2 GLN 4 18 -15.130 9.178 13.557 0.00 0.00 4AKE +ATOM 255 CD GLN 4 18 -14.255 7.610 14.760 0.00 0.00 4AKE +ATOM 256 OE1 GLN 4 18 -13.706 6.775 14.059 0.00 0.00 4AKE +ATOM 257 NE2 GLN 4 18 -14.820 7.244 15.934 0.00 0.00 4AKE +ATOM 258 HE21 GLN 4 18 -14.672 6.299 16.217 0.00 0.00 4AKE +ATOM 259 HE22 GLN 4 18 -15.197 7.934 16.536 0.00 0.00 4AKE +ATOM 260 C GLN 4 18 -14.879 12.401 16.334 0.00 0.00 4AKE +ATOM 261 O GLN 4 18 -15.813 13.157 16.083 0.00 0.00 4AKE +ATOM 262 N PHE 4 19 -14.299 12.364 17.551 0.00 0.00 4AKE +ATOM 263 HN PHE 4 19 -13.535 11.745 17.698 0.00 0.00 4AKE +ATOM 264 CA PHE 4 19 -14.641 13.239 18.661 0.00 0.00 4AKE +ATOM 265 HA PHE 4 19 -15.697 13.124 18.864 0.00 0.00 4AKE +ATOM 266 CB PHE 4 19 -13.860 12.765 19.939 0.00 0.00 4AKE +ATOM 267 HB1 PHE 4 19 -12.954 12.206 19.627 0.00 0.00 4AKE +ATOM 268 HB2 PHE 4 19 -14.506 12.081 20.528 0.00 0.00 4AKE +ATOM 269 CG PHE 4 19 -13.422 13.893 20.833 0.00 0.00 4AKE +ATOM 270 CD1 PHE 4 19 -14.370 14.656 21.534 0.00 0.00 4AKE +ATOM 271 HD1 PHE 4 19 -15.410 14.361 21.528 0.00 0.00 4AKE +ATOM 272 CE1 PHE 4 19 -13.990 15.853 22.151 0.00 0.00 4AKE +ATOM 273 HE1 PHE 4 19 -14.725 16.446 22.674 0.00 0.00 4AKE +ATOM 274 CZ PHE 4 19 -12.662 16.290 22.067 0.00 0.00 4AKE +ATOM 275 HZ PHE 4 19 -12.364 17.237 22.486 0.00 0.00 4AKE +ATOM 276 CD2 PHE 4 19 -12.084 14.318 20.799 0.00 0.00 4AKE +ATOM 277 HD2 PHE 4 19 -11.363 13.767 20.215 0.00 0.00 4AKE +ATOM 278 CE2 PHE 4 19 -11.707 15.521 21.402 0.00 0.00 4AKE +ATOM 279 HE2 PHE 4 19 -10.694 15.884 21.323 0.00 0.00 4AKE +ATOM 280 C PHE 4 19 -14.448 14.726 18.302 0.00 0.00 4AKE +ATOM 281 O PHE 4 19 -15.318 15.562 18.530 0.00 0.00 4AKE +ATOM 282 N ILE 4 20 -13.284 15.091 17.724 0.00 0.00 4AKE +ATOM 283 HN ILE 4 20 -12.587 14.401 17.539 0.00 0.00 4AKE +ATOM 284 CA ILE 4 20 -12.977 16.470 17.360 0.00 0.00 4AKE +ATOM 285 HA ILE 4 20 -13.096 17.067 18.251 0.00 0.00 4AKE +ATOM 286 CB ILE 4 20 -11.535 16.604 16.862 0.00 0.00 4AKE +ATOM 287 HB ILE 4 20 -11.395 15.879 16.027 0.00 0.00 4AKE +ATOM 288 CG2 ILE 4 20 -11.252 18.032 16.345 0.00 0.00 4AKE +ATOM 289 HG21 ILE 4 20 -11.417 18.778 17.153 0.00 0.00 4AKE +ATOM 290 HG22 ILE 4 20 -11.904 18.292 15.486 0.00 0.00 4AKE +ATOM 291 HG23 ILE 4 20 -10.198 18.106 16.008 0.00 0.00 4AKE +ATOM 292 CG1 ILE 4 20 -10.518 16.263 17.977 0.00 0.00 4AKE +ATOM 293 HG11 ILE 4 20 -10.968 15.542 18.689 0.00 0.00 4AKE +ATOM 294 HG12 ILE 4 20 -10.293 17.190 18.552 0.00 0.00 4AKE +ATOM 295 CD ILE 4 20 -9.218 15.655 17.438 0.00 0.00 4AKE +ATOM 296 HD1 ILE 4 20 -8.747 16.315 16.681 0.00 0.00 4AKE +ATOM 297 HD2 ILE 4 20 -9.431 14.673 16.963 0.00 0.00 4AKE +ATOM 298 HD3 ILE 4 20 -8.494 15.486 18.264 0.00 0.00 4AKE +ATOM 299 C ILE 4 20 -13.968 17.003 16.321 0.00 0.00 4AKE +ATOM 300 O ILE 4 20 -14.466 18.124 16.394 0.00 0.00 4AKE +ATOM 301 N MET 4 21 -14.315 16.171 15.338 0.00 0.00 4AKE +ATOM 302 HN MET 4 21 -13.880 15.269 15.281 0.00 0.00 4AKE +ATOM 303 CA MET 4 21 -15.333 16.443 14.348 0.00 0.00 4AKE +ATOM 304 HA MET 4 21 -15.061 17.347 13.819 0.00 0.00 4AKE +ATOM 305 CB MET 4 21 -15.306 15.252 13.373 0.00 0.00 4AKE +ATOM 306 HB1 MET 4 21 -15.390 14.327 13.979 0.00 0.00 4AKE +ATOM 307 HB2 MET 4 21 -14.299 15.231 12.897 0.00 0.00 4AKE +ATOM 308 CG MET 4 21 -16.379 15.255 12.274 0.00 0.00 4AKE +ATOM 309 HG1 MET 4 21 -16.302 16.222 11.725 0.00 0.00 4AKE +ATOM 310 HG2 MET 4 21 -17.387 15.230 12.745 0.00 0.00 4AKE +ATOM 311 SD MET 4 21 -16.218 13.866 11.108 0.00 0.00 4AKE +ATOM 312 CE MET 4 21 -16.435 12.486 12.277 0.00 0.00 4AKE +ATOM 313 HE1 MET 4 21 -17.294 11.847 11.988 0.00 0.00 4AKE +ATOM 314 HE2 MET 4 21 -16.625 12.831 13.317 0.00 0.00 4AKE +ATOM 315 HE3 MET 4 21 -15.525 11.845 12.290 0.00 0.00 4AKE +ATOM 316 C MET 4 21 -16.735 16.694 14.922 0.00 0.00 4AKE +ATOM 317 O MET 4 21 -17.307 17.759 14.698 0.00 0.00 4AKE +ATOM 318 N GLU 4 22 -17.325 15.753 15.703 0.00 0.00 4AKE +ATOM 319 HN GLU 4 22 -16.862 14.889 15.913 0.00 0.00 4AKE +ATOM 320 CA GLU 4 22 -18.661 15.922 16.282 0.00 0.00 4AKE +ATOM 321 HA GLU 4 22 -19.338 16.132 15.465 0.00 0.00 4AKE +ATOM 322 CB GLU 4 22 -19.177 14.638 17.014 0.00 0.00 4AKE +ATOM 323 HB1 GLU 4 22 -19.162 13.788 16.297 0.00 0.00 4AKE +ATOM 324 HB2 GLU 4 22 -20.238 14.801 17.309 0.00 0.00 4AKE +ATOM 325 CG GLU 4 22 -18.373 14.227 18.282 0.00 0.00 4AKE +ATOM 326 HG1 GLU 4 22 -18.282 15.085 18.975 0.00 0.00 4AKE +ATOM 327 HG2 GLU 4 22 -17.362 13.919 17.963 0.00 0.00 4AKE +ATOM 328 CD GLU 4 22 -18.947 13.078 19.114 0.00 0.00 4AKE +ATOM 329 OE1 GLU 4 22 -19.038 11.943 18.583 0.00 0.00 4AKE +ATOM 330 OE2 GLU 4 22 -19.218 13.316 20.325 0.00 0.00 4AKE +ATOM 331 C GLU 4 22 -18.777 17.116 17.229 0.00 0.00 4AKE +ATOM 332 O GLU 4 22 -19.790 17.811 17.270 0.00 0.00 4AKE +ATOM 333 N LYS 4 23 -17.717 17.389 18.014 0.00 0.00 4AKE +ATOM 334 HN LYS 4 23 -16.915 16.793 17.961 0.00 0.00 4AKE +ATOM 335 CA LYS 4 23 -17.760 18.355 19.088 0.00 0.00 4AKE +ATOM 336 HA LYS 4 23 -18.772 18.392 19.470 0.00 0.00 4AKE +ATOM 337 CB LYS 4 23 -16.829 17.864 20.225 0.00 0.00 4AKE +ATOM 338 HB1 LYS 4 23 -15.767 18.041 19.953 0.00 0.00 4AKE +ATOM 339 HB2 LYS 4 23 -16.954 16.757 20.293 0.00 0.00 4AKE +ATOM 340 CG LYS 4 23 -17.159 18.457 21.606 0.00 0.00 4AKE +ATOM 341 HG1 LYS 4 23 -17.411 17.621 22.298 0.00 0.00 4AKE +ATOM 342 HG2 LYS 4 23 -18.065 19.099 21.515 0.00 0.00 4AKE +ATOM 343 CD LYS 4 23 -16.001 19.280 22.194 0.00 0.00 4AKE +ATOM 344 HD1 LYS 4 23 -15.698 20.042 21.441 0.00 0.00 4AKE +ATOM 345 HD2 LYS 4 23 -15.137 18.596 22.355 0.00 0.00 4AKE +ATOM 346 CE LYS 4 23 -16.355 19.994 23.505 0.00 0.00 4AKE +ATOM 347 HE1 LYS 4 23 -16.785 19.255 24.219 0.00 0.00 4AKE +ATOM 348 HE2 LYS 4 23 -17.101 20.796 23.332 0.00 0.00 4AKE +ATOM 349 NZ LYS 4 23 -15.154 20.575 24.132 0.00 0.00 4AKE +ATOM 350 HZ1 LYS 4 23 -14.320 20.505 23.511 0.00 0.00 4AKE +ATOM 351 HZ2 LYS 4 23 -14.945 20.013 24.992 0.00 0.00 4AKE +ATOM 352 HZ3 LYS 4 23 -15.218 21.586 24.381 0.00 0.00 4AKE +ATOM 353 C LYS 4 23 -17.405 19.771 18.649 0.00 0.00 4AKE +ATOM 354 O LYS 4 23 -17.920 20.748 19.192 0.00 0.00 4AKE +ATOM 355 N TYR 4 24 -16.505 19.927 17.655 0.00 0.00 4AKE +ATOM 356 HN TYR 4 24 -16.084 19.122 17.234 0.00 0.00 4AKE +ATOM 357 CA TYR 4 24 -16.048 21.235 17.200 0.00 0.00 4AKE +ATOM 358 HA TYR 4 24 -16.425 22.003 17.863 0.00 0.00 4AKE +ATOM 359 CB TYR 4 24 -14.496 21.333 17.194 0.00 0.00 4AKE +ATOM 360 HB1 TYR 4 24 -14.167 22.325 16.823 0.00 0.00 4AKE +ATOM 361 HB2 TYR 4 24 -14.067 20.546 16.536 0.00 0.00 4AKE +ATOM 362 CG TYR 4 24 -13.950 21.151 18.583 0.00 0.00 4AKE +ATOM 363 CD1 TYR 4 24 -13.906 22.214 19.515 0.00 0.00 4AKE +ATOM 364 HD1 TYR 4 24 -14.262 23.189 19.224 0.00 0.00 4AKE +ATOM 365 CE1 TYR 4 24 -13.422 21.995 20.808 0.00 0.00 4AKE +ATOM 366 HE1 TYR 4 24 -13.411 22.818 21.521 0.00 0.00 4AKE +ATOM 367 CZ TYR 4 24 -12.985 20.727 21.212 0.00 0.00 4AKE +ATOM 368 OH TYR 4 24 -12.572 20.383 22.485 0.00 0.00 4AKE +ATOM 369 HH TYR 4 24 -12.523 21.238 23.064 0.00 0.00 4AKE +ATOM 370 CD2 TYR 4 24 -13.489 19.898 18.994 0.00 0.00 4AKE +ATOM 371 HD2 TYR 4 24 -13.530 19.079 18.300 0.00 0.00 4AKE +ATOM 372 CE2 TYR 4 24 -13.017 19.668 20.278 0.00 0.00 4AKE +ATOM 373 HE2 TYR 4 24 -12.698 18.689 20.583 0.00 0.00 4AKE +ATOM 374 C TYR 4 24 -16.576 21.610 15.817 0.00 0.00 4AKE +ATOM 375 O TYR 4 24 -16.387 22.739 15.365 0.00 0.00 4AKE +ATOM 376 N GLY 4 25 -17.243 20.688 15.087 0.00 0.00 4AKE +ATOM 377 HN GLY 4 25 -17.343 19.746 15.420 0.00 0.00 4AKE +ATOM 378 CA GLY 4 25 -17.969 21.003 13.852 0.00 0.00 4AKE +ATOM 379 HA1 GLY 4 25 -18.366 22.006 13.921 0.00 0.00 4AKE +ATOM 380 HA2 GLY 4 25 -18.748 20.262 13.748 0.00 0.00 4AKE +ATOM 381 C GLY 4 25 -17.159 20.942 12.583 0.00 0.00 4AKE +ATOM 382 O GLY 4 25 -17.698 20.980 11.479 0.00 0.00 4AKE +ATOM 383 N ILE 4 26 -15.828 20.878 12.698 0.00 0.00 4AKE +ATOM 384 HN ILE 4 26 -15.440 20.857 13.611 0.00 0.00 4AKE +ATOM 385 CA ILE 4 26 -14.909 20.877 11.572 0.00 0.00 4AKE +ATOM 386 HA ILE 4 26 -15.260 21.637 10.892 0.00 0.00 4AKE +ATOM 387 CB ILE 4 26 -13.494 21.260 12.008 0.00 0.00 4AKE +ATOM 388 HB ILE 4 26 -12.806 21.137 11.139 0.00 0.00 4AKE +ATOM 389 CG2 ILE 4 26 -13.493 22.756 12.393 0.00 0.00 4AKE +ATOM 390 HG21 ILE 4 26 -14.176 22.942 13.250 0.00 0.00 4AKE +ATOM 391 HG22 ILE 4 26 -13.821 23.375 11.532 0.00 0.00 4AKE +ATOM 392 HG23 ILE 4 26 -12.472 23.072 12.684 0.00 0.00 4AKE +ATOM 393 CG1 ILE 4 26 -12.967 20.366 13.160 0.00 0.00 4AKE +ATOM 394 HG11 ILE 4 26 -13.099 19.296 12.881 0.00 0.00 4AKE +ATOM 395 HG12 ILE 4 26 -13.571 20.537 14.078 0.00 0.00 4AKE +ATOM 396 CD ILE 4 26 -11.486 20.597 13.475 0.00 0.00 4AKE +ATOM 397 HD1 ILE 4 26 -11.320 21.599 13.923 0.00 0.00 4AKE +ATOM 398 HD2 ILE 4 26 -10.876 20.517 12.551 0.00 0.00 4AKE +ATOM 399 HD3 ILE 4 26 -11.123 19.832 14.190 0.00 0.00 4AKE +ATOM 400 C ILE 4 26 -14.869 19.536 10.820 0.00 0.00 4AKE +ATOM 401 O ILE 4 26 -14.909 18.476 11.450 0.00 0.00 4AKE +ATOM 402 N PRO 4 27 -14.785 19.475 9.491 0.00 0.00 4AKE +ATOM 403 CD PRO 4 27 -14.989 20.599 8.575 0.00 0.00 4AKE +ATOM 404 HD1 PRO 4 27 -14.359 21.472 8.845 0.00 0.00 4AKE +ATOM 405 HD2 PRO 4 27 -16.065 20.889 8.590 0.00 0.00 4AKE +ATOM 406 CA PRO 4 27 -14.747 18.196 8.790 0.00 0.00 4AKE +ATOM 407 HA PRO 4 27 -15.499 17.539 9.205 0.00 0.00 4AKE +ATOM 408 CB PRO 4 27 -15.055 18.576 7.328 0.00 0.00 4AKE +ATOM 409 HB1 PRO 4 27 -16.156 18.534 7.169 0.00 0.00 4AKE +ATOM 410 HB2 PRO 4 27 -14.556 17.924 6.584 0.00 0.00 4AKE +ATOM 411 CG PRO 4 27 -14.609 20.035 7.211 0.00 0.00 4AKE +ATOM 412 HG1 PRO 4 27 -13.506 20.088 7.078 0.00 0.00 4AKE +ATOM 413 HG2 PRO 4 27 -15.103 20.568 6.373 0.00 0.00 4AKE +ATOM 414 C PRO 4 27 -13.403 17.486 8.901 0.00 0.00 4AKE +ATOM 415 O PRO 4 27 -12.343 18.115 8.856 0.00 0.00 4AKE +ATOM 416 N GLN 4 28 -13.428 16.144 9.010 0.00 0.00 4AKE +ATOM 417 HN GLN 4 28 -14.294 15.669 9.125 0.00 0.00 4AKE +ATOM 418 CA GLN 4 28 -12.252 15.300 8.954 0.00 0.00 4AKE +ATOM 419 HA GLN 4 28 -11.438 15.798 9.457 0.00 0.00 4AKE +ATOM 420 CB GLN 4 28 -12.525 13.953 9.668 0.00 0.00 4AKE +ATOM 421 HB1 GLN 4 28 -13.347 13.440 9.119 0.00 0.00 4AKE +ATOM 422 HB2 GLN 4 28 -12.907 14.167 10.693 0.00 0.00 4AKE +ATOM 423 CG GLN 4 28 -11.308 12.994 9.798 0.00 0.00 4AKE +ATOM 424 HG1 GLN 4 28 -10.601 13.365 10.566 0.00 0.00 4AKE +ATOM 425 HG2 GLN 4 28 -10.775 12.902 8.832 0.00 0.00 4AKE +ATOM 426 CD GLN 4 28 -11.800 11.590 10.201 0.00 0.00 4AKE +ATOM 427 OE1 GLN 4 28 -12.962 11.363 10.417 0.00 0.00 4AKE +ATOM 428 NE2 GLN 4 28 -10.839 10.618 10.271 0.00 0.00 4AKE +ATOM 429 HE21 GLN 4 28 -11.186 9.683 10.363 0.00 0.00 4AKE +ATOM 430 HE22 GLN 4 28 -9.874 10.815 10.272 0.00 0.00 4AKE +ATOM 431 C GLN 4 28 -11.813 15.047 7.514 0.00 0.00 4AKE +ATOM 432 O GLN 4 28 -12.562 14.577 6.658 0.00 0.00 4AKE +ATOM 433 N ILE 4 29 -10.551 15.379 7.209 0.00 0.00 4AKE +ATOM 434 HN ILE 4 29 -9.970 15.823 7.903 0.00 0.00 4AKE +ATOM 435 CA ILE 4 29 -9.920 15.175 5.925 0.00 0.00 4AKE +ATOM 436 HA ILE 4 29 -10.639 14.798 5.212 0.00 0.00 4AKE +ATOM 437 CB ILE 4 29 -9.363 16.494 5.388 0.00 0.00 4AKE +ATOM 438 HB ILE 4 29 -8.654 16.912 6.142 0.00 0.00 4AKE +ATOM 439 CG2 ILE 4 29 -8.610 16.289 4.056 0.00 0.00 4AKE +ATOM 440 HG21 ILE 4 29 -9.292 15.885 3.285 0.00 0.00 4AKE +ATOM 441 HG22 ILE 4 29 -7.750 15.599 4.179 0.00 0.00 4AKE +ATOM 442 HG23 ILE 4 29 -8.202 17.253 3.684 0.00 0.00 4AKE +ATOM 443 CG1 ILE 4 29 -10.518 17.511 5.218 0.00 0.00 4AKE +ATOM 444 HG11 ILE 4 29 -11.037 17.652 6.194 0.00 0.00 4AKE +ATOM 445 HG12 ILE 4 29 -11.271 17.105 4.508 0.00 0.00 4AKE +ATOM 446 CD ILE 4 29 -10.048 18.884 4.733 0.00 0.00 4AKE +ATOM 447 HD1 ILE 4 29 -9.744 18.862 3.666 0.00 0.00 4AKE +ATOM 448 HD2 ILE 4 29 -9.191 19.242 5.342 0.00 0.00 4AKE +ATOM 449 HD3 ILE 4 29 -10.871 19.620 4.839 0.00 0.00 4AKE +ATOM 450 C ILE 4 29 -8.866 14.093 6.122 0.00 0.00 4AKE +ATOM 451 O ILE 4 29 -7.693 14.349 6.392 0.00 0.00 4AKE +ATOM 452 N SER 4 30 -9.299 12.821 6.018 0.00 0.00 4AKE +ATOM 453 HN SER 4 30 -10.263 12.643 5.844 0.00 0.00 4AKE +ATOM 454 CA SER 4 30 -8.450 11.644 6.182 0.00 0.00 4AKE +ATOM 455 HA SER 4 30 -7.572 11.911 6.747 0.00 0.00 4AKE +ATOM 456 CB SER 4 30 -9.171 10.501 6.962 0.00 0.00 4AKE +ATOM 457 HB1 SER 4 30 -10.210 10.395 6.578 0.00 0.00 4AKE +ATOM 458 HB2 SER 4 30 -9.244 10.808 8.030 0.00 0.00 4AKE +ATOM 459 OG SER 4 30 -8.503 9.231 6.888 0.00 0.00 4AKE +ATOM 460 HG1 SER 4 30 -9.153 8.571 7.256 0.00 0.00 4AKE +ATOM 461 C SER 4 30 -7.982 11.130 4.834 0.00 0.00 4AKE +ATOM 462 O SER 4 30 -8.767 10.674 4.000 0.00 0.00 4AKE +ATOM 463 N THR 4 31 -6.659 11.165 4.571 0.00 0.00 4AKE +ATOM 464 HN THR 4 31 -6.026 11.531 5.257 0.00 0.00 4AKE +ATOM 465 CA THR 4 31 -6.086 10.679 3.312 0.00 0.00 4AKE +ATOM 466 HA THR 4 31 -6.658 11.093 2.498 0.00 0.00 4AKE +ATOM 467 CB THR 4 31 -4.631 11.052 3.074 0.00 0.00 4AKE +ATOM 468 HB THR 4 31 -4.212 10.498 2.197 0.00 0.00 4AKE +ATOM 469 OG1 THR 4 31 -3.825 10.808 4.221 0.00 0.00 4AKE +ATOM 470 HG1 THR 4 31 -3.044 11.367 4.120 0.00 0.00 4AKE +ATOM 471 CG2 THR 4 31 -4.586 12.546 2.752 0.00 0.00 4AKE +ATOM 472 HG21 THR 4 31 -4.990 13.152 3.591 0.00 0.00 4AKE +ATOM 473 HG22 THR 4 31 -5.191 12.762 1.844 0.00 0.00 4AKE +ATOM 474 HG23 THR 4 31 -3.547 12.871 2.542 0.00 0.00 4AKE +ATOM 475 C THR 4 31 -6.191 9.193 3.144 0.00 0.00 4AKE +ATOM 476 O THR 4 31 -6.322 8.690 2.033 0.00 0.00 4AKE +ATOM 477 N GLY 4 32 -6.177 8.428 4.248 0.00 0.00 4AKE +ATOM 478 HN GLY 4 32 -6.184 8.897 5.133 0.00 0.00 4AKE +ATOM 479 CA GLY 4 32 -6.312 6.983 4.176 0.00 0.00 4AKE +ATOM 480 HA1 GLY 4 32 -6.153 6.595 5.167 0.00 0.00 4AKE +ATOM 481 HA2 GLY 4 32 -5.621 6.603 3.437 0.00 0.00 4AKE +ATOM 482 C GLY 4 32 -7.685 6.558 3.745 0.00 0.00 4AKE +ATOM 483 O GLY 4 32 -7.845 5.612 2.977 0.00 0.00 4AKE +ATOM 484 N ASP 4 33 -8.710 7.248 4.254 0.00 0.00 4AKE +ATOM 485 HN ASP 4 33 -8.573 7.994 4.912 0.00 0.00 4AKE +ATOM 486 CA ASP 4 33 -10.094 6.960 3.959 0.00 0.00 4AKE +ATOM 487 HA ASP 4 33 -10.218 5.889 3.892 0.00 0.00 4AKE +ATOM 488 CB ASP 4 33 -10.973 7.464 5.119 0.00 0.00 4AKE +ATOM 489 HB1 ASP 4 33 -12.051 7.294 4.938 0.00 0.00 4AKE +ATOM 490 HB2 ASP 4 33 -10.802 8.544 5.309 0.00 0.00 4AKE +ATOM 491 CG ASP 4 33 -10.534 6.653 6.324 0.00 0.00 4AKE +ATOM 492 OD1 ASP 4 33 -10.402 5.397 6.186 0.00 0.00 4AKE +ATOM 493 OD2 ASP 4 33 -10.159 7.270 7.345 0.00 0.00 4AKE +ATOM 494 C ASP 4 33 -10.485 7.452 2.579 0.00 0.00 4AKE +ATOM 495 O ASP 4 33 -11.147 6.727 1.840 0.00 0.00 4AKE +ATOM 496 N MET 4 34 -9.992 8.631 2.141 0.00 0.00 4AKE +ATOM 497 HN MET 4 34 -9.513 9.240 2.778 0.00 0.00 4AKE +ATOM 498 CA MET 4 34 -10.082 9.055 0.748 0.00 0.00 4AKE +ATOM 499 HA MET 4 34 -11.131 9.102 0.492 0.00 0.00 4AKE +ATOM 500 CB MET 4 34 -9.469 10.460 0.535 0.00 0.00 4AKE +ATOM 501 HB1 MET 4 34 -9.399 10.667 -0.558 0.00 0.00 4AKE +ATOM 502 HB2 MET 4 34 -8.440 10.486 0.953 0.00 0.00 4AKE +ATOM 503 CG MET 4 34 -10.326 11.578 1.159 0.00 0.00 4AKE +ATOM 504 HG1 MET 4 34 -10.339 11.459 2.265 0.00 0.00 4AKE +ATOM 505 HG2 MET 4 34 -11.373 11.436 0.810 0.00 0.00 4AKE +ATOM 506 SD MET 4 34 -9.779 13.252 0.709 0.00 0.00 4AKE +ATOM 507 CE MET 4 34 -8.692 13.446 2.142 0.00 0.00 4AKE +ATOM 508 HE1 MET 4 34 -8.006 12.584 2.242 0.00 0.00 4AKE +ATOM 509 HE2 MET 4 34 -9.284 13.510 3.080 0.00 0.00 4AKE +ATOM 510 HE3 MET 4 34 -8.073 14.363 2.053 0.00 0.00 4AKE +ATOM 511 C MET 4 34 -9.464 8.066 -0.243 0.00 0.00 4AKE +ATOM 512 O MET 4 34 -10.123 7.645 -1.193 0.00 0.00 4AKE +ATOM 513 N LEU 4 35 -8.210 7.616 -0.018 0.00 0.00 4AKE +ATOM 514 HN LEU 4 35 -7.667 7.994 0.736 0.00 0.00 4AKE +ATOM 515 CA LEU 4 35 -7.565 6.585 -0.822 0.00 0.00 4AKE +ATOM 516 HA LEU 4 35 -7.530 6.933 -1.845 0.00 0.00 4AKE +ATOM 517 CB LEU 4 35 -6.122 6.323 -0.314 0.00 0.00 4AKE +ATOM 518 HB1 LEU 4 35 -5.720 5.400 -0.787 0.00 0.00 4AKE +ATOM 519 HB2 LEU 4 35 -6.162 6.154 0.784 0.00 0.00 4AKE +ATOM 520 CG LEU 4 35 -5.109 7.455 -0.599 0.00 0.00 4AKE +ATOM 521 HG LEU 4 35 -5.544 8.427 -0.269 0.00 0.00 4AKE +ATOM 522 CD1 LEU 4 35 -3.809 7.215 0.187 0.00 0.00 4AKE +ATOM 523 HD11 LEU 4 35 -3.385 6.221 -0.072 0.00 0.00 4AKE +ATOM 524 HD12 LEU 4 35 -4.009 7.246 1.278 0.00 0.00 4AKE +ATOM 525 HD13 LEU 4 35 -3.058 7.994 -0.062 0.00 0.00 4AKE +ATOM 526 CD2 LEU 4 35 -4.784 7.566 -2.091 0.00 0.00 4AKE +ATOM 527 HD21 LEU 4 35 -5.692 7.759 -2.697 0.00 0.00 4AKE +ATOM 528 HD22 LEU 4 35 -4.338 6.615 -2.426 0.00 0.00 4AKE +ATOM 529 HD23 LEU 4 35 -4.051 8.378 -2.280 0.00 0.00 4AKE +ATOM 530 C LEU 4 35 -8.347 5.264 -0.852 0.00 0.00 4AKE +ATOM 531 O LEU 4 35 -8.646 4.710 -1.906 0.00 0.00 4AKE +ATOM 532 N ARG 4 36 -8.757 4.728 0.315 0.00 0.00 4AKE +ATOM 533 HN ARG 4 36 -8.503 5.181 1.173 0.00 0.00 4AKE +ATOM 534 CA ARG 4 36 -9.562 3.516 0.392 0.00 0.00 4AKE +ATOM 535 HA ARG 4 36 -9.068 2.749 -0.191 0.00 0.00 4AKE +ATOM 536 CB ARG 4 36 -9.711 3.065 1.858 0.00 0.00 4AKE +ATOM 537 HB1 ARG 4 36 -10.587 2.388 1.971 0.00 0.00 4AKE +ATOM 538 HB2 ARG 4 36 -9.907 3.973 2.476 0.00 0.00 4AKE +ATOM 539 CG ARG 4 36 -8.484 2.321 2.395 0.00 0.00 4AKE +ATOM 540 HG1 ARG 4 36 -7.608 3.009 2.391 0.00 0.00 4AKE +ATOM 541 HG2 ARG 4 36 -8.235 1.489 1.697 0.00 0.00 4AKE +ATOM 542 CD ARG 4 36 -8.731 1.759 3.797 0.00 0.00 4AKE +ATOM 543 HD1 ARG 4 36 -7.913 1.066 4.109 0.00 0.00 4AKE +ATOM 544 HD2 ARG 4 36 -9.691 1.197 3.812 0.00 0.00 4AKE +ATOM 545 NE ARG 4 36 -8.853 2.900 4.759 0.00 0.00 4AKE +ATOM 546 HE ARG 4 36 -9.708 3.407 4.928 0.00 0.00 4AKE +ATOM 547 CZ ARG 4 36 -7.800 3.483 5.335 0.00 0.00 4AKE +ATOM 548 NH1 ARG 4 36 -6.563 3.135 5.004 0.00 0.00 4AKE +ATOM 549 HH11 ARG 4 36 -6.447 2.446 4.297 0.00 0.00 4AKE +ATOM 550 HH12 ARG 4 36 -5.803 3.411 5.562 0.00 0.00 4AKE +ATOM 551 NH2 ARG 4 36 -8.005 4.398 6.273 0.00 0.00 4AKE +ATOM 552 HH21 ARG 4 36 -7.345 5.107 6.430 0.00 0.00 4AKE +ATOM 553 HH22 ARG 4 36 -8.975 4.773 6.342 0.00 0.00 4AKE +ATOM 554 C ARG 4 36 -10.984 3.618 -0.145 0.00 0.00 4AKE +ATOM 555 O ARG 4 36 -11.616 2.606 -0.469 0.00 0.00 4AKE +ATOM 556 N ALA 4 37 -11.558 4.826 -0.202 0.00 0.00 4AKE +ATOM 557 HN ALA 4 37 -11.112 5.630 0.206 0.00 0.00 4AKE +ATOM 558 CA ALA 4 37 -12.791 5.086 -0.899 0.00 0.00 4AKE +ATOM 559 HA ALA 4 37 -13.491 4.299 -0.678 0.00 0.00 4AKE +ATOM 560 CB ALA 4 37 -13.399 6.424 -0.449 0.00 0.00 4AKE +ATOM 561 HB1 ALA 4 37 -12.701 7.264 -0.652 0.00 0.00 4AKE +ATOM 562 HB2 ALA 4 37 -13.588 6.403 0.647 0.00 0.00 4AKE +ATOM 563 HB3 ALA 4 37 -14.359 6.624 -0.971 0.00 0.00 4AKE +ATOM 564 C ALA 4 37 -12.558 5.031 -2.394 0.00 0.00 4AKE +ATOM 565 O ALA 4 37 -13.131 4.166 -3.050 0.00 0.00 4AKE +ATOM 566 N ALA 4 38 -11.645 5.875 -2.915 0.00 0.00 4AKE +ATOM 567 HN ALA 4 38 -11.159 6.518 -2.313 0.00 0.00 4AKE +ATOM 568 CA ALA 4 38 -11.257 5.964 -4.309 0.00 0.00 4AKE +ATOM 569 HA ALA 4 38 -12.119 6.313 -4.858 0.00 0.00 4AKE +ATOM 570 CB ALA 4 38 -10.113 6.988 -4.437 0.00 0.00 4AKE +ATOM 571 HB1 ALA 4 38 -9.237 6.681 -3.825 0.00 0.00 4AKE +ATOM 572 HB2 ALA 4 38 -10.447 7.986 -4.080 0.00 0.00 4AKE +ATOM 573 HB3 ALA 4 38 -9.788 7.094 -5.494 0.00 0.00 4AKE +ATOM 574 C ALA 4 38 -10.850 4.644 -4.955 0.00 0.00 4AKE +ATOM 575 O ALA 4 38 -11.277 4.315 -6.054 0.00 0.00 4AKE +ATOM 576 N VAL 4 39 -10.050 3.813 -4.268 0.00 0.00 4AKE +ATOM 577 HN VAL 4 39 -9.626 4.139 -3.419 0.00 0.00 4AKE +ATOM 578 CA VAL 4 39 -9.698 2.468 -4.712 0.00 0.00 4AKE +ATOM 579 HA VAL 4 39 -9.261 2.534 -5.696 0.00 0.00 4AKE +ATOM 580 CB VAL 4 39 -8.667 1.886 -3.750 0.00 0.00 4AKE +ATOM 581 HB VAL 4 39 -9.000 2.078 -2.704 0.00 0.00 4AKE +ATOM 582 CG1 VAL 4 39 -8.456 0.370 -3.936 0.00 0.00 4AKE +ATOM 583 HG11 VAL 4 39 -8.214 0.150 -4.998 0.00 0.00 4AKE +ATOM 584 HG12 VAL 4 39 -9.355 -0.212 -3.649 0.00 0.00 4AKE +ATOM 585 HG13 VAL 4 39 -7.604 0.027 -3.310 0.00 0.00 4AKE +ATOM 586 CG2 VAL 4 39 -7.339 2.624 -3.996 0.00 0.00 4AKE +ATOM 587 HG21 VAL 4 39 -7.451 3.724 -3.904 0.00 0.00 4AKE +ATOM 588 HG22 VAL 4 39 -6.957 2.403 -5.015 0.00 0.00 4AKE +ATOM 589 HG23 VAL 4 39 -6.570 2.294 -3.271 0.00 0.00 4AKE +ATOM 590 C VAL 4 39 -10.896 1.535 -4.863 0.00 0.00 4AKE +ATOM 591 O VAL 4 39 -10.975 0.724 -5.781 0.00 0.00 4AKE +ATOM 592 N LYS 4 40 -11.878 1.636 -3.954 0.00 0.00 4AKE +ATOM 593 HN LYS 4 40 -11.843 2.390 -3.303 0.00 0.00 4AKE +ATOM 594 CA LYS 4 40 -13.043 0.775 -3.917 0.00 0.00 4AKE +ATOM 595 HA LYS 4 40 -12.750 -0.230 -4.195 0.00 0.00 4AKE +ATOM 596 CB LYS 4 40 -13.587 0.793 -2.469 0.00 0.00 4AKE +ATOM 597 HB1 LYS 4 40 -13.872 1.843 -2.246 0.00 0.00 4AKE +ATOM 598 HB2 LYS 4 40 -12.745 0.516 -1.796 0.00 0.00 4AKE +ATOM 599 CG LYS 4 40 -14.767 -0.153 -2.207 0.00 0.00 4AKE +ATOM 600 HG1 LYS 4 40 -14.437 -1.202 -2.393 0.00 0.00 4AKE +ATOM 601 HG2 LYS 4 40 -15.582 0.048 -2.943 0.00 0.00 4AKE +ATOM 602 CD LYS 4 40 -15.351 -0.032 -0.786 0.00 0.00 4AKE +ATOM 603 HD1 LYS 4 40 -14.584 -0.315 -0.037 0.00 0.00 4AKE +ATOM 604 HD2 LYS 4 40 -16.164 -0.797 -0.722 0.00 0.00 4AKE +ATOM 605 CE LYS 4 40 -15.991 1.338 -0.488 0.00 0.00 4AKE +ATOM 606 HE1 LYS 4 40 -16.930 1.202 0.091 0.00 0.00 4AKE +ATOM 607 HE2 LYS 4 40 -16.231 1.860 -1.441 0.00 0.00 4AKE +ATOM 608 NZ LYS 4 40 -15.091 2.212 0.308 0.00 0.00 4AKE +ATOM 609 HZ1 LYS 4 40 -14.163 2.292 -0.162 0.00 0.00 4AKE +ATOM 610 HZ2 LYS 4 40 -14.978 1.824 1.264 0.00 0.00 4AKE +ATOM 611 HZ3 LYS 4 40 -15.515 3.160 0.396 0.00 0.00 4AKE +ATOM 612 C LYS 4 40 -14.134 1.190 -4.897 0.00 0.00 4AKE +ATOM 613 O LYS 4 40 -14.778 0.343 -5.504 0.00 0.00 4AKE +ATOM 614 N SER 4 41 -14.376 2.504 -5.075 0.00 0.00 4AKE +ATOM 615 HN SER 4 41 -13.900 3.215 -4.548 0.00 0.00 4AKE +ATOM 616 CA SER 4 41 -15.274 3.016 -6.107 0.00 0.00 4AKE +ATOM 617 HA SER 4 41 -16.149 2.384 -6.169 0.00 0.00 4AKE +ATOM 618 CB SER 4 41 -15.732 4.476 -5.824 0.00 0.00 4AKE +ATOM 619 HB1 SER 4 41 -16.467 4.446 -4.989 0.00 0.00 4AKE +ATOM 620 HB2 SER 4 41 -16.250 4.913 -6.708 0.00 0.00 4AKE +ATOM 621 OG SER 4 41 -14.646 5.311 -5.411 0.00 0.00 4AKE +ATOM 622 HG1 SER 4 41 -14.387 5.875 -6.164 0.00 0.00 4AKE +ATOM 623 C SER 4 41 -14.646 2.997 -7.485 0.00 0.00 4AKE +ATOM 624 O SER 4 41 -15.336 3.094 -8.494 0.00 0.00 4AKE +ATOM 625 N GLY 4 42 -13.306 2.892 -7.557 0.00 0.00 4AKE +ATOM 626 HN GLY 4 42 -12.781 2.838 -6.710 0.00 0.00 4AKE +ATOM 627 CA GLY 4 42 -12.558 2.895 -8.807 0.00 0.00 4AKE +ATOM 628 HA1 GLY 4 42 -13.085 2.301 -9.540 0.00 0.00 4AKE +ATOM 629 HA2 GLY 4 42 -11.566 2.530 -8.586 0.00 0.00 4AKE +ATOM 630 C GLY 4 42 -12.404 4.281 -9.361 0.00 0.00 4AKE +ATOM 631 O GLY 4 42 -12.317 4.488 -10.569 0.00 0.00 4AKE +ATOM 632 N SER 4 43 -12.328 5.280 -8.466 0.00 0.00 4AKE +ATOM 633 HN SER 4 43 -12.300 5.040 -7.495 0.00 0.00 4AKE +ATOM 634 CA SER 4 43 -12.243 6.689 -8.806 0.00 0.00 4AKE +ATOM 635 HA SER 4 43 -13.067 6.922 -9.464 0.00 0.00 4AKE +ATOM 636 CB SER 4 43 -12.273 7.637 -7.580 0.00 0.00 4AKE +ATOM 637 HB1 SER 4 43 -12.202 8.698 -7.913 0.00 0.00 4AKE +ATOM 638 HB2 SER 4 43 -11.395 7.423 -6.930 0.00 0.00 4AKE +ATOM 639 OG SER 4 43 -13.475 7.468 -6.827 0.00 0.00 4AKE +ATOM 640 HG1 SER 4 43 -13.444 8.111 -6.107 0.00 0.00 4AKE +ATOM 641 C SER 4 43 -10.953 7.000 -9.515 0.00 0.00 4AKE +ATOM 642 O SER 4 43 -9.883 6.546 -9.115 0.00 0.00 4AKE +ATOM 643 N GLU 4 44 -11.016 7.800 -10.598 0.00 0.00 4AKE +ATOM 644 HN GLU 4 44 -11.894 8.111 -10.944 0.00 0.00 4AKE +ATOM 645 CA GLU 4 44 -9.861 8.108 -11.418 0.00 0.00 4AKE +ATOM 646 HA GLU 4 44 -9.538 7.169 -11.827 0.00 0.00 4AKE +ATOM 647 CB GLU 4 44 -10.236 9.048 -12.589 0.00 0.00 4AKE +ATOM 648 HB1 GLU 4 44 -10.615 10.019 -12.206 0.00 0.00 4AKE +ATOM 649 HB2 GLU 4 44 -11.066 8.565 -13.159 0.00 0.00 4AKE +ATOM 650 CG GLU 4 44 -9.069 9.281 -13.584 0.00 0.00 4AKE +ATOM 651 HG1 GLU 4 44 -8.269 9.893 -13.119 0.00 0.00 4AKE +ATOM 652 HG2 GLU 4 44 -9.434 9.807 -14.489 0.00 0.00 4AKE +ATOM 653 CD GLU 4 44 -8.481 7.941 -13.999 0.00 0.00 4AKE +ATOM 654 OE1 GLU 4 44 -9.273 7.045 -14.396 0.00 0.00 4AKE +ATOM 655 OE2 GLU 4 44 -7.272 7.694 -13.764 0.00 0.00 4AKE +ATOM 656 C GLU 4 44 -8.671 8.645 -10.643 0.00 0.00 4AKE +ATOM 657 O GLU 4 44 -7.580 8.079 -10.649 0.00 0.00 4AKE +ATOM 658 N LEU 4 45 -8.897 9.705 -9.861 0.00 0.00 4AKE +ATOM 659 HN LEU 4 45 -9.779 10.159 -9.868 0.00 0.00 4AKE +ATOM 660 CA LEU 4 45 -7.943 10.163 -8.885 0.00 0.00 4AKE +ATOM 661 HA LEU 4 45 -6.950 10.101 -9.309 0.00 0.00 4AKE +ATOM 662 CB LEU 4 45 -8.272 11.631 -8.541 0.00 0.00 4AKE +ATOM 663 HB1 LEU 4 45 -9.249 11.673 -8.010 0.00 0.00 4AKE +ATOM 664 HB2 LEU 4 45 -8.395 12.197 -9.492 0.00 0.00 4AKE +ATOM 665 CG LEU 4 45 -7.215 12.365 -7.698 0.00 0.00 4AKE +ATOM 666 HG LEU 4 45 -7.004 11.767 -6.780 0.00 0.00 4AKE +ATOM 667 CD1 LEU 4 45 -5.905 12.565 -8.472 0.00 0.00 4AKE +ATOM 668 HD11 LEU 4 45 -6.095 13.163 -9.390 0.00 0.00 4AKE +ATOM 669 HD12 LEU 4 45 -5.450 11.599 -8.766 0.00 0.00 4AKE +ATOM 670 HD13 LEU 4 45 -5.174 13.120 -7.847 0.00 0.00 4AKE +ATOM 671 CD2 LEU 4 45 -7.772 13.725 -7.256 0.00 0.00 4AKE +ATOM 672 HD21 LEU 4 45 -8.716 13.596 -6.686 0.00 0.00 4AKE +ATOM 673 HD22 LEU 4 45 -7.991 14.365 -8.138 0.00 0.00 4AKE +ATOM 674 HD23 LEU 4 45 -7.043 14.261 -6.613 0.00 0.00 4AKE +ATOM 675 C LEU 4 45 -7.987 9.287 -7.632 0.00 0.00 4AKE +ATOM 676 O LEU 4 45 -8.877 9.413 -6.791 0.00 0.00 4AKE +ATOM 677 N GLY 4 46 -7.030 8.345 -7.486 0.00 0.00 4AKE +ATOM 678 HN GLY 4 46 -6.379 8.161 -8.228 0.00 0.00 4AKE +ATOM 679 CA GLY 4 46 -6.870 7.577 -6.257 0.00 0.00 4AKE +ATOM 680 HA1 GLY 4 46 -7.672 7.786 -5.566 0.00 0.00 4AKE +ATOM 681 HA2 GLY 4 46 -5.909 7.851 -5.847 0.00 0.00 4AKE +ATOM 682 C GLY 4 46 -6.834 6.087 -6.436 0.00 0.00 4AKE +ATOM 683 O GLY 4 46 -6.233 5.400 -5.616 0.00 0.00 4AKE +ATOM 684 N LYS 4 47 -7.448 5.513 -7.496 0.00 0.00 4AKE +ATOM 685 HN LYS 4 47 -7.978 6.072 -8.136 0.00 0.00 4AKE +ATOM 686 CA LYS 4 47 -7.478 4.061 -7.694 0.00 0.00 4AKE +ATOM 687 HA LYS 4 47 -7.936 3.658 -6.805 0.00 0.00 4AKE +ATOM 688 CB LYS 4 47 -8.352 3.614 -8.905 0.00 0.00 4AKE +ATOM 689 HB1 LYS 4 47 -9.275 4.230 -8.924 0.00 0.00 4AKE +ATOM 690 HB2 LYS 4 47 -8.674 2.564 -8.713 0.00 0.00 4AKE +ATOM 691 CG LYS 4 47 -7.656 3.643 -10.284 0.00 0.00 4AKE +ATOM 692 HG1 LYS 4 47 -6.771 2.963 -10.236 0.00 0.00 4AKE +ATOM 693 HG2 LYS 4 47 -7.278 4.666 -10.493 0.00 0.00 4AKE +ATOM 694 CD LYS 4 47 -8.538 3.112 -11.430 0.00 0.00 4AKE +ATOM 695 HD1 LYS 4 47 -9.229 2.343 -11.013 0.00 0.00 4AKE +ATOM 696 HD2 LYS 4 47 -7.889 2.585 -12.167 0.00 0.00 4AKE +ATOM 697 CE LYS 4 47 -9.359 4.178 -12.169 0.00 0.00 4AKE +ATOM 698 HE1 LYS 4 47 -9.962 4.775 -11.452 0.00 0.00 4AKE +ATOM 699 HE2 LYS 4 47 -10.044 3.691 -12.899 0.00 0.00 4AKE +ATOM 700 NZ LYS 4 47 -8.460 5.082 -12.909 0.00 0.00 4AKE +ATOM 701 HZ1 LYS 4 47 -7.846 4.588 -13.573 0.00 0.00 4AKE +ATOM 702 HZ2 LYS 4 47 -7.874 5.666 -12.283 0.00 0.00 4AKE +ATOM 703 HZ3 LYS 4 47 -8.988 5.794 -13.500 0.00 0.00 4AKE +ATOM 704 C LYS 4 47 -6.111 3.387 -7.798 0.00 0.00 4AKE +ATOM 705 O LYS 4 47 -5.949 2.215 -7.466 0.00 0.00 4AKE +ATOM 706 N GLN 4 48 -5.089 4.144 -8.247 0.00 0.00 4AKE +ATOM 707 HN GLN 4 48 -5.272 5.108 -8.461 0.00 0.00 4AKE +ATOM 708 CA GLN 4 48 -3.711 3.735 -8.443 0.00 0.00 4AKE +ATOM 709 HA GLN 4 48 -3.696 2.858 -9.078 0.00 0.00 4AKE +ATOM 710 CB GLN 4 48 -2.886 4.895 -9.080 0.00 0.00 4AKE +ATOM 711 HB1 GLN 4 48 -1.872 4.487 -9.308 0.00 0.00 4AKE +ATOM 712 HB2 GLN 4 48 -2.746 5.707 -8.332 0.00 0.00 4AKE +ATOM 713 CG GLN 4 48 -3.432 5.526 -10.393 0.00 0.00 4AKE +ATOM 714 HG1 GLN 4 48 -3.807 4.730 -11.068 0.00 0.00 4AKE +ATOM 715 HG2 GLN 4 48 -2.586 6.043 -10.898 0.00 0.00 4AKE +ATOM 716 CD GLN 4 48 -4.533 6.574 -10.188 0.00 0.00 4AKE +ATOM 717 OE1 GLN 4 48 -5.036 6.807 -9.085 0.00 0.00 4AKE +ATOM 718 NE2 GLN 4 48 -4.956 7.219 -11.294 0.00 0.00 4AKE +ATOM 719 HE21 GLN 4 48 -5.777 7.795 -11.214 0.00 0.00 4AKE +ATOM 720 HE22 GLN 4 48 -4.490 7.125 -12.169 0.00 0.00 4AKE +ATOM 721 C GLN 4 48 -3.001 3.373 -7.143 0.00 0.00 4AKE +ATOM 722 O GLN 4 48 -1.942 2.757 -7.132 0.00 0.00 4AKE +ATOM 723 N ALA 4 49 -3.565 3.795 -6.002 0.00 0.00 4AKE +ATOM 724 HN ALA 4 49 -4.433 4.290 -6.033 0.00 0.00 4AKE +ATOM 725 CA ALA 4 49 -2.967 3.643 -4.700 0.00 0.00 4AKE +ATOM 726 HA ALA 4 49 -1.917 3.895 -4.758 0.00 0.00 4AKE +ATOM 727 CB ALA 4 49 -3.703 4.599 -3.764 0.00 0.00 4AKE +ATOM 728 HB1 ALA 4 49 -4.790 4.361 -3.737 0.00 0.00 4AKE +ATOM 729 HB2 ALA 4 49 -3.587 5.638 -4.137 0.00 0.00 4AKE +ATOM 730 HB3 ALA 4 49 -3.306 4.536 -2.729 0.00 0.00 4AKE +ATOM 731 C ALA 4 49 -3.059 2.260 -4.091 0.00 0.00 4AKE +ATOM 732 O ALA 4 49 -2.352 1.970 -3.130 0.00 0.00 4AKE +ATOM 733 N LYS 4 50 -3.943 1.399 -4.625 0.00 0.00 4AKE +ATOM 734 HN LYS 4 50 -4.420 1.673 -5.455 0.00 0.00 4AKE +ATOM 735 CA LYS 4 50 -4.247 0.061 -4.144 0.00 0.00 4AKE +ATOM 736 HA LYS 4 50 -4.850 0.153 -3.254 0.00 0.00 4AKE +ATOM 737 CB LYS 4 50 -5.060 -0.642 -5.252 0.00 0.00 4AKE +ATOM 738 HB1 LYS 4 50 -4.428 -0.710 -6.170 0.00 0.00 4AKE +ATOM 739 HB2 LYS 4 50 -5.930 0.000 -5.511 0.00 0.00 4AKE +ATOM 740 CG LYS 4 50 -5.565 -2.046 -4.903 0.00 0.00 4AKE +ATOM 741 HG1 LYS 4 50 -6.225 -2.024 -4.010 0.00 0.00 4AKE +ATOM 742 HG2 LYS 4 50 -4.689 -2.695 -4.650 0.00 0.00 4AKE +ATOM 743 CD LYS 4 50 -6.277 -2.641 -6.119 0.00 0.00 4AKE +ATOM 744 HD1 LYS 4 50 -5.593 -2.458 -6.986 0.00 0.00 4AKE +ATOM 745 HD2 LYS 4 50 -7.221 -2.081 -6.301 0.00 0.00 4AKE +ATOM 746 CE LYS 4 50 -6.528 -4.136 -5.987 0.00 0.00 4AKE +ATOM 747 HE1 LYS 4 50 -7.349 -4.345 -5.268 0.00 0.00 4AKE +ATOM 748 HE2 LYS 4 50 -5.605 -4.667 -5.663 0.00 0.00 4AKE +ATOM 749 NZ LYS 4 50 -6.905 -4.639 -7.320 0.00 0.00 4AKE +ATOM 750 HZ1 LYS 4 50 -6.089 -4.465 -7.947 0.00 0.00 4AKE +ATOM 751 HZ2 LYS 4 50 -7.729 -4.109 -7.665 0.00 0.00 4AKE +ATOM 752 HZ3 LYS 4 50 -7.107 -5.655 -7.280 0.00 0.00 4AKE +ATOM 753 C LYS 4 50 -3.030 -0.770 -3.752 0.00 0.00 4AKE +ATOM 754 O LYS 4 50 -2.807 -1.053 -2.578 0.00 0.00 4AKE +ATOM 755 N ASP 4 51 -2.183 -1.102 -4.739 0.00 0.00 4AKE +ATOM 756 HN ASP 4 51 -2.381 -0.864 -5.694 0.00 0.00 4AKE +ATOM 757 CA ASP 4 51 -1.021 -1.956 -4.625 0.00 0.00 4AKE +ATOM 758 HA ASP 4 51 -1.343 -2.910 -4.227 0.00 0.00 4AKE +ATOM 759 CB ASP 4 51 -0.452 -2.133 -6.061 0.00 0.00 4AKE +ATOM 760 HB1 ASP 4 51 0.277 -2.963 -6.101 0.00 0.00 4AKE +ATOM 761 HB2 ASP 4 51 0.042 -1.193 -6.388 0.00 0.00 4AKE +ATOM 762 CG ASP 4 51 -1.589 -2.410 -7.039 0.00 0.00 4AKE +ATOM 763 OD1 ASP 4 51 -2.123 -3.545 -7.075 0.00 0.00 4AKE +ATOM 764 OD2 ASP 4 51 -2.004 -1.429 -7.711 0.00 0.00 4AKE +ATOM 765 C ASP 4 51 0.050 -1.383 -3.685 0.00 0.00 4AKE +ATOM 766 O ASP 4 51 0.827 -2.085 -3.036 0.00 0.00 4AKE +ATOM 767 N ILE 4 52 0.098 -0.042 -3.581 0.00 0.00 4AKE +ATOM 768 HN ILE 4 52 -0.575 0.481 -4.098 0.00 0.00 4AKE +ATOM 769 CA ILE 4 52 1.000 0.696 -2.715 0.00 0.00 4AKE +ATOM 770 HA ILE 4 52 1.976 0.240 -2.784 0.00 0.00 4AKE +ATOM 771 CB ILE 4 52 1.113 2.160 -3.142 0.00 0.00 4AKE +ATOM 772 HB ILE 4 52 0.128 2.659 -2.988 0.00 0.00 4AKE +ATOM 773 CG2 ILE 4 52 2.176 2.845 -2.262 0.00 0.00 4AKE +ATOM 774 HG21 ILE 4 52 3.138 2.295 -2.312 0.00 0.00 4AKE +ATOM 775 HG22 ILE 4 52 1.858 2.901 -1.199 0.00 0.00 4AKE +ATOM 776 HG23 ILE 4 52 2.364 3.879 -2.606 0.00 0.00 4AKE +ATOM 777 CG1 ILE 4 52 1.474 2.295 -4.645 0.00 0.00 4AKE +ATOM 778 HG11 ILE 4 52 0.779 1.679 -5.259 0.00 0.00 4AKE +ATOM 779 HG12 ILE 4 52 2.499 1.895 -4.804 0.00 0.00 4AKE +ATOM 780 CD ILE 4 52 1.391 3.735 -5.174 0.00 0.00 4AKE +ATOM 781 HD1 ILE 4 52 2.100 4.405 -4.646 0.00 0.00 4AKE +ATOM 782 HD2 ILE 4 52 0.360 4.129 -5.046 0.00 0.00 4AKE +ATOM 783 HD3 ILE 4 52 1.632 3.756 -6.259 0.00 0.00 4AKE +ATOM 784 C ILE 4 52 0.571 0.591 -1.252 0.00 0.00 4AKE +ATOM 785 O ILE 4 52 1.390 0.322 -0.367 0.00 0.00 4AKE +ATOM 786 N MET 4 53 -0.740 0.764 -0.973 0.00 0.00 4AKE +ATOM 787 HN MET 4 53 -1.379 0.948 -1.724 0.00 0.00 4AKE +ATOM 788 CA MET 4 53 -1.328 0.584 0.346 0.00 0.00 4AKE +ATOM 789 HA MET 4 53 -0.779 1.204 1.040 0.00 0.00 4AKE +ATOM 790 CB MET 4 53 -2.830 0.976 0.374 0.00 0.00 4AKE +ATOM 791 HB1 MET 4 53 -3.257 0.679 1.358 0.00 0.00 4AKE +ATOM 792 HB2 MET 4 53 -3.361 0.391 -0.412 0.00 0.00 4AKE +ATOM 793 CG MET 4 53 -3.091 2.481 0.165 0.00 0.00 4AKE +ATOM 794 HG1 MET 4 53 -2.900 2.728 -0.902 0.00 0.00 4AKE +ATOM 795 HG2 MET 4 53 -2.337 3.044 0.757 0.00 0.00 4AKE +ATOM 796 SD MET 4 53 -4.766 3.020 0.645 0.00 0.00 4AKE +ATOM 797 CE MET 4 53 -5.616 2.119 -0.681 0.00 0.00 4AKE +ATOM 798 HE1 MET 4 53 -5.618 1.023 -0.492 0.00 0.00 4AKE +ATOM 799 HE2 MET 4 53 -5.100 2.281 -1.653 0.00 0.00 4AKE +ATOM 800 HE3 MET 4 53 -6.666 2.459 -0.796 0.00 0.00 4AKE +ATOM 801 C MET 4 53 -1.197 -0.845 0.857 0.00 0.00 4AKE +ATOM 802 O MET 4 53 -0.742 -1.063 1.984 0.00 0.00 4AKE +ATOM 803 N ASP 4 54 -1.557 -1.837 0.019 0.00 0.00 4AKE +ATOM 804 HN ASP 4 54 -1.995 -1.630 -0.862 0.00 0.00 4AKE +ATOM 805 CA ASP 4 54 -1.454 -3.260 0.292 0.00 0.00 4AKE +ATOM 806 HA ASP 4 54 -2.008 -3.473 1.197 0.00 0.00 4AKE +ATOM 807 CB ASP 4 54 -2.096 -4.051 -0.889 0.00 0.00 4AKE +ATOM 808 HB1 ASP 4 54 -1.872 -5.133 -0.791 0.00 0.00 4AKE +ATOM 809 HB2 ASP 4 54 -1.674 -3.696 -1.851 0.00 0.00 4AKE +ATOM 810 CG ASP 4 54 -3.622 -3.918 -0.960 0.00 0.00 4AKE +ATOM 811 OD1 ASP 4 54 -4.251 -3.307 -0.051 0.00 0.00 4AKE +ATOM 812 OD2 ASP 4 54 -4.207 -4.468 -1.933 0.00 0.00 4AKE +ATOM 813 C ASP 4 54 0.001 -3.700 0.565 0.00 0.00 4AKE +ATOM 814 O ASP 4 54 0.287 -4.570 1.388 0.00 0.00 4AKE +ATOM 815 N ALA 4 55 1.002 -3.052 -0.073 0.00 0.00 4AKE +ATOM 816 HN ALA 4 55 0.770 -2.395 -0.791 0.00 0.00 4AKE +ATOM 817 CA ALA 4 55 2.406 -3.289 0.208 0.00 0.00 4AKE +ATOM 818 HA ALA 4 55 2.562 -4.358 0.227 0.00 0.00 4AKE +ATOM 819 CB ALA 4 55 3.275 -2.667 -0.907 0.00 0.00 4AKE +ATOM 820 HB1 ALA 4 55 3.129 -1.565 -0.938 0.00 0.00 4AKE +ATOM 821 HB2 ALA 4 55 2.960 -3.080 -1.890 0.00 0.00 4AKE +ATOM 822 HB3 ALA 4 55 4.349 -2.889 -0.746 0.00 0.00 4AKE +ATOM 823 C ALA 4 55 2.897 -2.756 1.555 0.00 0.00 4AKE +ATOM 824 O ALA 4 55 3.948 -3.178 2.046 0.00 0.00 4AKE +ATOM 825 N GLY 4 56 2.156 -1.808 2.167 0.00 0.00 4AKE +ATOM 826 HN GLY 4 56 1.266 -1.570 1.763 0.00 0.00 4AKE +ATOM 827 CA GLY 4 56 2.512 -1.146 3.417 0.00 0.00 4AKE +ATOM 828 HA1 GLY 4 56 3.044 -1.835 4.057 0.00 0.00 4AKE +ATOM 829 HA2 GLY 4 56 1.595 -0.786 3.855 0.00 0.00 4AKE +ATOM 830 C GLY 4 56 3.390 0.055 3.231 0.00 0.00 4AKE +ATOM 831 O GLY 4 56 4.001 0.530 4.183 0.00 0.00 4AKE +ATOM 832 N LYS 4 57 3.451 0.580 2.001 0.00 0.00 4AKE +ATOM 833 HN LYS 4 57 2.847 0.233 1.285 0.00 0.00 4AKE +ATOM 834 CA LYS 4 57 4.282 1.707 1.635 0.00 0.00 4AKE +ATOM 835 HA LYS 4 57 5.090 1.837 2.343 0.00 0.00 4AKE +ATOM 836 CB LYS 4 57 4.870 1.489 0.220 0.00 0.00 4AKE +ATOM 837 HB1 LYS 4 57 5.426 2.406 -0.089 0.00 0.00 4AKE +ATOM 838 HB2 LYS 4 57 4.030 1.335 -0.493 0.00 0.00 4AKE +ATOM 839 CG LYS 4 57 5.841 0.304 0.123 0.00 0.00 4AKE +ATOM 840 HG1 LYS 4 57 5.349 -0.630 0.474 0.00 0.00 4AKE +ATOM 841 HG2 LYS 4 57 6.695 0.521 0.810 0.00 0.00 4AKE +ATOM 842 CD LYS 4 57 6.344 0.152 -1.319 0.00 0.00 4AKE +ATOM 843 HD1 LYS 4 57 6.511 1.188 -1.702 0.00 0.00 4AKE +ATOM 844 HD2 LYS 4 57 5.532 -0.309 -1.929 0.00 0.00 4AKE +ATOM 845 CE LYS 4 57 7.644 -0.638 -1.428 0.00 0.00 4AKE +ATOM 846 HE1 LYS 4 57 7.483 -1.711 -1.186 0.00 0.00 4AKE +ATOM 847 HE2 LYS 4 57 8.412 -0.217 -0.740 0.00 0.00 4AKE +ATOM 848 NZ LYS 4 57 8.152 -0.525 -2.811 0.00 0.00 4AKE +ATOM 849 HZ1 LYS 4 57 8.302 0.485 -3.016 0.00 0.00 4AKE +ATOM 850 HZ2 LYS 4 57 7.445 -0.904 -3.473 0.00 0.00 4AKE +ATOM 851 HZ3 LYS 4 57 9.052 -1.034 -2.912 0.00 0.00 4AKE +ATOM 852 C LYS 4 57 3.472 2.992 1.619 0.00 0.00 4AKE +ATOM 853 O LYS 4 57 2.240 2.995 1.698 0.00 0.00 4AKE +ATOM 854 N LEU 4 58 4.142 4.148 1.496 0.00 0.00 4AKE +ATOM 855 HN LEU 4 58 5.149 4.170 1.560 0.00 0.00 4AKE +ATOM 856 CA LEU 4 58 3.437 5.392 1.260 0.00 0.00 4AKE +ATOM 857 HA LEU 4 58 2.503 5.363 1.803 0.00 0.00 4AKE +ATOM 858 CB LEU 4 58 4.223 6.625 1.750 0.00 0.00 4AKE +ATOM 859 HB1 LEU 4 58 3.585 7.533 1.675 0.00 0.00 4AKE +ATOM 860 HB2 LEU 4 58 5.093 6.774 1.069 0.00 0.00 4AKE +ATOM 861 CG LEU 4 58 4.777 6.519 3.182 0.00 0.00 4AKE +ATOM 862 HG LEU 4 58 5.376 5.576 3.259 0.00 0.00 4AKE +ATOM 863 CD1 LEU 4 58 5.743 7.683 3.417 0.00 0.00 4AKE +ATOM 864 HD11 LEU 4 58 5.225 8.659 3.322 0.00 0.00 4AKE +ATOM 865 HD12 LEU 4 58 6.555 7.642 2.656 0.00 0.00 4AKE +ATOM 866 HD13 LEU 4 58 6.206 7.601 4.421 0.00 0.00 4AKE +ATOM 867 CD2 LEU 4 58 3.686 6.488 4.266 0.00 0.00 4AKE +ATOM 868 HD21 LEU 4 58 3.048 5.589 4.140 0.00 0.00 4AKE +ATOM 869 HD22 LEU 4 58 3.066 7.403 4.193 0.00 0.00 4AKE +ATOM 870 HD23 LEU 4 58 4.173 6.450 5.264 0.00 0.00 4AKE +ATOM 871 C LEU 4 58 3.096 5.608 -0.212 0.00 0.00 4AKE +ATOM 872 O LEU 4 58 3.821 5.234 -1.131 0.00 0.00 4AKE +ATOM 873 N VAL 4 59 1.947 6.259 -0.464 0.00 0.00 4AKE +ATOM 874 HN VAL 4 59 1.384 6.560 0.291 0.00 0.00 4AKE +ATOM 875 CA VAL 4 59 1.517 6.686 -1.784 0.00 0.00 4AKE +ATOM 876 HA VAL 4 59 1.789 5.932 -2.509 0.00 0.00 4AKE +ATOM 877 CB VAL 4 59 -0.003 6.869 -1.792 0.00 0.00 4AKE +ATOM 878 HB VAL 4 59 -0.290 7.475 -0.901 0.00 0.00 4AKE +ATOM 879 CG1 VAL 4 59 -0.542 7.578 -3.051 0.00 0.00 4AKE +ATOM 880 HG11 VAL 4 59 -0.291 6.998 -3.963 0.00 0.00 4AKE +ATOM 881 HG12 VAL 4 59 -0.129 8.603 -3.155 0.00 0.00 4AKE +ATOM 882 HG13 VAL 4 59 -1.648 7.670 -2.988 0.00 0.00 4AKE +ATOM 883 CG2 VAL 4 59 -0.646 5.473 -1.687 0.00 0.00 4AKE +ATOM 884 HG21 VAL 4 59 -0.285 4.913 -0.800 0.00 0.00 4AKE +ATOM 885 HG22 VAL 4 59 -0.400 4.874 -2.591 0.00 0.00 4AKE +ATOM 886 HG23 VAL 4 59 -1.750 5.560 -1.625 0.00 0.00 4AKE +ATOM 887 C VAL 4 59 2.262 7.958 -2.163 0.00 0.00 4AKE +ATOM 888 O VAL 4 59 2.612 8.762 -1.302 0.00 0.00 4AKE +ATOM 889 N THR 4 60 2.531 8.161 -3.470 0.00 0.00 4AKE +ATOM 890 HN THR 4 60 2.185 7.535 -4.160 0.00 0.00 4AKE +ATOM 891 CA THR 4 60 3.279 9.288 -4.022 0.00 0.00 4AKE +ATOM 892 HA THR 4 60 4.295 9.224 -3.660 0.00 0.00 4AKE +ATOM 893 CB THR 4 60 3.273 9.280 -5.551 0.00 0.00 4AKE +ATOM 894 HB THR 4 60 3.761 10.198 -5.964 0.00 0.00 4AKE +ATOM 895 OG1 THR 4 60 1.944 9.167 -6.043 0.00 0.00 4AKE +ATOM 896 HG1 THR 4 60 1.466 9.910 -5.654 0.00 0.00 4AKE +ATOM 897 CG2 THR 4 60 4.013 8.053 -6.092 0.00 0.00 4AKE +ATOM 898 HG21 THR 4 60 3.494 7.116 -5.802 0.00 0.00 4AKE +ATOM 899 HG22 THR 4 60 5.058 8.023 -5.723 0.00 0.00 4AKE +ATOM 900 HG23 THR 4 60 4.030 8.101 -7.204 0.00 0.00 4AKE +ATOM 901 C THR 4 60 2.728 10.646 -3.624 0.00 0.00 4AKE +ATOM 902 O THR 4 60 1.519 10.875 -3.701 0.00 0.00 4AKE +ATOM 903 N ASP 4 61 3.608 11.592 -3.230 0.00 0.00 4AKE +ATOM 904 HN ASP 4 61 4.582 11.395 -3.131 0.00 0.00 4AKE +ATOM 905 CA ASP 4 61 3.231 12.891 -2.709 0.00 0.00 4AKE +ATOM 906 HA ASP 4 61 2.703 12.706 -1.781 0.00 0.00 4AKE +ATOM 907 CB ASP 4 61 4.487 13.738 -2.388 0.00 0.00 4AKE +ATOM 908 HB1 ASP 4 61 4.198 14.732 -1.987 0.00 0.00 4AKE +ATOM 909 HB2 ASP 4 61 5.115 13.881 -3.291 0.00 0.00 4AKE +ATOM 910 CG ASP 4 61 5.326 13.055 -1.325 0.00 0.00 4AKE +ATOM 911 OD1 ASP 4 61 4.777 12.742 -0.238 0.00 0.00 4AKE +ATOM 912 OD2 ASP 4 61 6.531 12.839 -1.573 0.00 0.00 4AKE +ATOM 913 C ASP 4 61 2.241 13.676 -3.571 0.00 0.00 4AKE +ATOM 914 O ASP 4 61 1.210 14.111 -3.065 0.00 0.00 4AKE +ATOM 915 N GLU 4 62 2.471 13.840 -4.895 0.00 0.00 4AKE +ATOM 916 HN GLU 4 62 3.295 13.477 -5.321 0.00 0.00 4AKE +ATOM 917 CA GLU 4 62 1.573 14.589 -5.772 0.00 0.00 4AKE +ATOM 918 HA GLU 4 62 1.521 15.588 -5.365 0.00 0.00 4AKE +ATOM 919 CB GLU 4 62 2.130 14.737 -7.209 0.00 0.00 4AKE +ATOM 920 HB1 GLU 4 62 3.187 15.084 -7.163 0.00 0.00 4AKE +ATOM 921 HB2 GLU 4 62 1.554 15.547 -7.717 0.00 0.00 4AKE +ATOM 922 CG GLU 4 62 2.060 13.487 -8.122 0.00 0.00 4AKE +ATOM 923 HG1 GLU 4 62 1.021 13.112 -8.213 0.00 0.00 4AKE +ATOM 924 HG2 GLU 4 62 2.716 12.671 -7.762 0.00 0.00 4AKE +ATOM 925 CD GLU 4 62 2.479 13.821 -9.552 0.00 0.00 4AKE +ATOM 926 OE1 GLU 4 62 2.068 14.904 -10.041 0.00 0.00 4AKE +ATOM 927 OE2 GLU 4 62 3.188 12.979 -10.152 0.00 0.00 4AKE +ATOM 928 C GLU 4 62 0.127 14.082 -5.807 0.00 0.00 4AKE +ATOM 929 O GLU 4 62 -0.822 14.855 -5.719 0.00 0.00 4AKE +ATOM 930 N LEU 4 63 -0.060 12.748 -5.856 0.00 0.00 4AKE +ATOM 931 HN LEU 4 63 0.755 12.189 -5.945 0.00 0.00 4AKE +ATOM 932 CA LEU 4 63 -1.335 12.049 -5.863 0.00 0.00 4AKE +ATOM 933 HA LEU 4 63 -1.909 12.419 -6.701 0.00 0.00 4AKE +ATOM 934 CB LEU 4 63 -1.025 10.539 -6.040 0.00 0.00 4AKE +ATOM 935 HB1 LEU 4 63 -0.443 10.182 -5.163 0.00 0.00 4AKE +ATOM 936 HB2 LEU 4 63 -0.362 10.450 -6.933 0.00 0.00 4AKE +ATOM 937 CG LEU 4 63 -2.203 9.567 -6.257 0.00 0.00 4AKE +ATOM 938 HG LEU 4 63 -2.757 9.456 -5.295 0.00 0.00 4AKE +ATOM 939 CD1 LEU 4 63 -3.188 10.048 -7.330 0.00 0.00 4AKE +ATOM 940 HD11 LEU 4 63 -2.651 10.249 -8.282 0.00 0.00 4AKE +ATOM 941 HD12 LEU 4 63 -3.703 10.978 -7.008 0.00 0.00 4AKE +ATOM 942 HD13 LEU 4 63 -3.959 9.271 -7.521 0.00 0.00 4AKE +ATOM 943 CD2 LEU 4 63 -1.644 8.194 -6.665 0.00 0.00 4AKE +ATOM 944 HD21 LEU 4 63 -0.935 7.812 -5.902 0.00 0.00 4AKE +ATOM 945 HD22 LEU 4 63 -1.088 8.284 -7.624 0.00 0.00 4AKE +ATOM 946 HD23 LEU 4 63 -2.460 7.456 -6.802 0.00 0.00 4AKE +ATOM 947 C LEU 4 63 -2.146 12.311 -4.598 0.00 0.00 4AKE +ATOM 948 O LEU 4 63 -3.339 12.615 -4.634 0.00 0.00 4AKE +ATOM 949 N VAL 4 64 -1.484 12.258 -3.427 0.00 0.00 4AKE +ATOM 950 HN VAL 4 64 -0.516 12.002 -3.422 0.00 0.00 4AKE +ATOM 951 CA VAL 4 64 -2.080 12.622 -2.152 0.00 0.00 4AKE +ATOM 952 HA VAL 4 64 -3.047 12.142 -2.087 0.00 0.00 4AKE +ATOM 953 CB VAL 4 64 -1.225 12.148 -0.981 0.00 0.00 4AKE +ATOM 954 HB VAL 4 64 -0.228 12.648 -1.012 0.00 0.00 4AKE +ATOM 955 CG1 VAL 4 64 -1.924 12.469 0.350 0.00 0.00 4AKE +ATOM 956 HG11 VAL 4 64 -2.920 11.981 0.386 0.00 0.00 4AKE +ATOM 957 HG12 VAL 4 64 -2.066 13.562 0.479 0.00 0.00 4AKE +ATOM 958 HG13 VAL 4 64 -1.311 12.100 1.200 0.00 0.00 4AKE +ATOM 959 CG2 VAL 4 64 -1.019 10.626 -1.078 0.00 0.00 4AKE +ATOM 960 HG21 VAL 4 64 -0.397 10.366 -1.959 0.00 0.00 4AKE +ATOM 961 HG22 VAL 4 64 -1.996 10.104 -1.159 0.00 0.00 4AKE +ATOM 962 HG23 VAL 4 64 -0.490 10.254 -0.174 0.00 0.00 4AKE +ATOM 963 C VAL 4 64 -2.334 14.127 -2.044 0.00 0.00 4AKE +ATOM 964 O VAL 4 64 -3.385 14.569 -1.589 0.00 0.00 4AKE +ATOM 965 N ILE 4 65 -1.374 14.967 -2.483 0.00 0.00 4AKE +ATOM 966 HN ILE 4 65 -0.511 14.587 -2.832 0.00 0.00 4AKE +ATOM 967 CA ILE 4 65 -1.485 16.422 -2.503 0.00 0.00 4AKE +ATOM 968 HA ILE 4 65 -1.714 16.742 -1.496 0.00 0.00 4AKE +ATOM 969 CB ILE 4 65 -0.160 17.066 -2.923 0.00 0.00 4AKE +ATOM 970 HB ILE 4 65 0.240 16.501 -3.797 0.00 0.00 4AKE +ATOM 971 CG2 ILE 4 65 -0.330 18.545 -3.335 0.00 0.00 4AKE +ATOM 972 HG21 ILE 4 65 -0.841 19.094 -2.516 0.00 0.00 4AKE +ATOM 973 HG22 ILE 4 65 -0.925 18.620 -4.270 0.00 0.00 4AKE +ATOM 974 HG23 ILE 4 65 0.663 19.005 -3.520 0.00 0.00 4AKE +ATOM 975 CG1 ILE 4 65 0.853 16.945 -1.762 0.00 0.00 4AKE +ATOM 976 HG11 ILE 4 65 0.845 15.899 -1.383 0.00 0.00 4AKE +ATOM 977 HG12 ILE 4 65 0.530 17.602 -0.927 0.00 0.00 4AKE +ATOM 978 CD ILE 4 65 2.292 17.290 -2.159 0.00 0.00 4AKE +ATOM 979 HD1 ILE 4 65 2.392 18.353 -2.452 0.00 0.00 4AKE +ATOM 980 HD2 ILE 4 65 2.628 16.661 -3.011 0.00 0.00 4AKE +ATOM 981 HD3 ILE 4 65 2.986 17.111 -1.308 0.00 0.00 4AKE +ATOM 982 C ILE 4 65 -2.645 16.916 -3.354 0.00 0.00 4AKE +ATOM 983 O ILE 4 65 -3.353 17.839 -2.949 0.00 0.00 4AKE +ATOM 984 N ALA 4 66 -2.890 16.307 -4.530 0.00 0.00 4AKE +ATOM 985 HN ALA 4 66 -2.247 15.622 -4.893 0.00 0.00 4AKE +ATOM 986 CA ALA 4 66 -4.081 16.522 -5.329 0.00 0.00 4AKE +ATOM 987 HA ALA 4 66 -4.138 17.577 -5.569 0.00 0.00 4AKE +ATOM 988 CB ALA 4 66 -3.997 15.729 -6.646 0.00 0.00 4AKE +ATOM 989 HB1 ALA 4 66 -3.954 14.636 -6.457 0.00 0.00 4AKE +ATOM 990 HB2 ALA 4 66 -3.084 16.019 -7.209 0.00 0.00 4AKE +ATOM 991 HB3 ALA 4 66 -4.880 15.947 -7.289 0.00 0.00 4AKE +ATOM 992 C ALA 4 66 -5.358 16.200 -4.556 0.00 0.00 4AKE +ATOM 993 O ALA 4 66 -6.155 17.096 -4.315 0.00 0.00 4AKE +ATOM 994 N LEU 4 67 -5.535 14.949 -4.060 0.00 0.00 4AKE +ATOM 995 HN LEU 4 67 -4.859 14.243 -4.264 0.00 0.00 4AKE +ATOM 996 CA LEU 4 67 -6.669 14.547 -3.219 0.00 0.00 4AKE +ATOM 997 HA LEU 4 67 -7.544 14.539 -3.851 0.00 0.00 4AKE +ATOM 998 CB LEU 4 67 -6.428 13.152 -2.566 0.00 0.00 4AKE +ATOM 999 HB1 LEU 4 67 -7.030 13.066 -1.633 0.00 0.00 4AKE +ATOM 1000 HB2 LEU 4 67 -5.359 13.083 -2.272 0.00 0.00 4AKE +ATOM 1001 CG LEU 4 67 -6.793 11.913 -3.409 0.00 0.00 4AKE +ATOM 1002 HG LEU 4 67 -6.098 11.851 -4.281 0.00 0.00 4AKE +ATOM 1003 CD1 LEU 4 67 -6.624 10.655 -2.543 0.00 0.00 4AKE +ATOM 1004 HD11 LEU 4 67 -7.290 10.716 -1.656 0.00 0.00 4AKE +ATOM 1005 HD12 LEU 4 67 -5.576 10.558 -2.191 0.00 0.00 4AKE +ATOM 1006 HD13 LEU 4 67 -6.898 9.747 -3.120 0.00 0.00 4AKE +ATOM 1007 CD2 LEU 4 67 -8.237 11.958 -3.929 0.00 0.00 4AKE +ATOM 1008 HD21 LEU 4 67 -8.375 12.792 -4.646 0.00 0.00 4AKE +ATOM 1009 HD22 LEU 4 67 -8.948 12.098 -3.088 0.00 0.00 4AKE +ATOM 1010 HD23 LEU 4 67 -8.489 11.015 -4.459 0.00 0.00 4AKE +ATOM 1011 C LEU 4 67 -7.017 15.506 -2.076 0.00 0.00 4AKE +ATOM 1012 O LEU 4 67 -8.181 15.827 -1.827 0.00 0.00 4AKE +ATOM 1013 N VAL 4 68 -6.000 15.991 -1.343 0.00 0.00 4AKE +ATOM 1014 HN VAL 4 68 -5.069 15.673 -1.533 0.00 0.00 4AKE +ATOM 1015 CA VAL 4 68 -6.172 16.981 -0.292 0.00 0.00 4AKE +ATOM 1016 HA VAL 4 68 -6.974 16.644 0.350 0.00 0.00 4AKE +ATOM 1017 CB VAL 4 68 -4.912 17.110 0.555 0.00 0.00 4AKE +ATOM 1018 HB VAL 4 68 -4.040 17.335 -0.102 0.00 0.00 4AKE +ATOM 1019 CG1 VAL 4 68 -5.051 18.222 1.614 0.00 0.00 4AKE +ATOM 1020 HG11 VAL 4 68 -5.974 18.074 2.214 0.00 0.00 4AKE +ATOM 1021 HG12 VAL 4 68 -5.097 19.226 1.142 0.00 0.00 4AKE +ATOM 1022 HG13 VAL 4 68 -4.180 18.207 2.302 0.00 0.00 4AKE +ATOM 1023 CG2 VAL 4 68 -4.673 15.768 1.269 0.00 0.00 4AKE +ATOM 1024 HG21 VAL 4 68 -4.518 14.942 0.547 0.00 0.00 4AKE +ATOM 1025 HG22 VAL 4 68 -5.535 15.516 1.921 0.00 0.00 4AKE +ATOM 1026 HG23 VAL 4 68 -3.768 15.844 1.904 0.00 0.00 4AKE +ATOM 1027 C VAL 4 68 -6.615 18.339 -0.824 0.00 0.00 4AKE +ATOM 1028 O VAL 4 68 -7.538 18.942 -0.286 0.00 0.00 4AKE +ATOM 1029 N LYS 4 69 -5.997 18.852 -1.908 0.00 0.00 4AKE +ATOM 1030 HN LYS 4 69 -5.293 18.323 -2.383 0.00 0.00 4AKE +ATOM 1031 CA LYS 4 69 -6.383 20.111 -2.535 0.00 0.00 4AKE +ATOM 1032 HA LYS 4 69 -6.365 20.874 -1.769 0.00 0.00 4AKE +ATOM 1033 CB LYS 4 69 -5.371 20.516 -3.639 0.00 0.00 4AKE +ATOM 1034 HB1 LYS 4 69 -5.821 21.294 -4.296 0.00 0.00 4AKE +ATOM 1035 HB2 LYS 4 69 -5.168 19.622 -4.270 0.00 0.00 4AKE +ATOM 1036 CG LYS 4 69 -4.066 21.070 -3.037 0.00 0.00 4AKE +ATOM 1037 HG1 LYS 4 69 -3.719 20.359 -2.250 0.00 0.00 4AKE +ATOM 1038 HG2 LYS 4 69 -4.297 22.038 -2.536 0.00 0.00 4AKE +ATOM 1039 CD LYS 4 69 -2.936 21.259 -4.064 0.00 0.00 4AKE +ATOM 1040 HD1 LYS 4 69 -3.301 21.925 -4.878 0.00 0.00 4AKE +ATOM 1041 HD2 LYS 4 69 -2.736 20.256 -4.508 0.00 0.00 4AKE +ATOM 1042 CE LYS 4 69 -1.665 21.837 -3.422 0.00 0.00 4AKE +ATOM 1043 HE1 LYS 4 69 -1.399 21.248 -2.517 0.00 0.00 4AKE +ATOM 1044 HE2 LYS 4 69 -1.827 22.895 -3.122 0.00 0.00 4AKE +ATOM 1045 NZ LYS 4 69 -0.513 21.783 -4.355 0.00 0.00 4AKE +ATOM 1046 HZ1 LYS 4 69 -0.707 22.364 -5.194 0.00 0.00 4AKE +ATOM 1047 HZ2 LYS 4 69 -0.357 20.797 -4.650 0.00 0.00 4AKE +ATOM 1048 HZ3 LYS 4 69 0.347 22.136 -3.881 0.00 0.00 4AKE +ATOM 1049 C LYS 4 69 -7.816 20.126 -3.056 0.00 0.00 4AKE +ATOM 1050 O LYS 4 69 -8.546 21.077 -2.773 0.00 0.00 4AKE +ATOM 1051 N GLU 4 70 -8.271 19.054 -3.743 0.00 0.00 4AKE +ATOM 1052 HN GLU 4 70 -7.641 18.338 -4.055 0.00 0.00 4AKE +ATOM 1053 CA GLU 4 70 -9.667 18.859 -4.122 0.00 0.00 4AKE +ATOM 1054 HA GLU 4 70 -9.944 19.646 -4.813 0.00 0.00 4AKE +ATOM 1055 CB GLU 4 70 -9.913 17.470 -4.782 0.00 0.00 4AKE +ATOM 1056 HB1 GLU 4 70 -10.976 17.426 -5.115 0.00 0.00 4AKE +ATOM 1057 HB2 GLU 4 70 -9.749 16.667 -4.030 0.00 0.00 4AKE +ATOM 1058 CG GLU 4 70 -9.037 17.124 -6.011 0.00 0.00 4AKE +ATOM 1059 HG1 GLU 4 70 -9.328 16.128 -6.403 0.00 0.00 4AKE +ATOM 1060 HG2 GLU 4 70 -7.969 17.090 -5.744 0.00 0.00 4AKE +ATOM 1061 CD GLU 4 70 -9.179 18.104 -7.168 0.00 0.00 4AKE +ATOM 1062 OE1 GLU 4 70 -10.248 18.072 -7.827 0.00 0.00 4AKE +ATOM 1063 OE2 GLU 4 70 -8.198 18.853 -7.417 0.00 0.00 4AKE +ATOM 1064 C GLU 4 70 -10.605 18.926 -2.916 0.00 0.00 4AKE +ATOM 1065 O GLU 4 70 -11.610 19.631 -2.883 0.00 0.00 4AKE +ATOM 1066 N ARG 4 71 -10.278 18.178 -1.840 0.00 0.00 4AKE +ATOM 1067 HN ARG 4 71 -9.457 17.609 -1.884 0.00 0.00 4AKE +ATOM 1068 CA ARG 4 71 -11.091 18.136 -0.640 0.00 0.00 4AKE +ATOM 1069 HA ARG 4 71 -12.091 17.911 -0.971 0.00 0.00 4AKE +ATOM 1070 CB ARG 4 71 -10.606 17.023 0.327 0.00 0.00 4AKE +ATOM 1071 HB1 ARG 4 71 -9.588 17.295 0.688 0.00 0.00 4AKE +ATOM 1072 HB2 ARG 4 71 -10.500 16.081 -0.255 0.00 0.00 4AKE +ATOM 1073 CG ARG 4 71 -11.533 16.781 1.543 0.00 0.00 4AKE +ATOM 1074 HG1 ARG 4 71 -11.587 17.721 2.138 0.00 0.00 4AKE +ATOM 1075 HG2 ARG 4 71 -11.075 16.011 2.200 0.00 0.00 4AKE +ATOM 1076 CD ARG 4 71 -12.950 16.324 1.180 0.00 0.00 4AKE +ATOM 1077 HD1 ARG 4 71 -12.921 15.279 0.793 0.00 0.00 4AKE +ATOM 1078 HD2 ARG 4 71 -13.405 16.970 0.396 0.00 0.00 4AKE +ATOM 1079 NE ARG 4 71 -13.794 16.374 2.423 0.00 0.00 4AKE +ATOM 1080 HE ARG 4 71 -13.949 15.564 2.973 0.00 0.00 4AKE +ATOM 1081 CZ ARG 4 71 -14.496 17.455 2.783 0.00 0.00 4AKE +ATOM 1082 NH1 ARG 4 71 -14.378 18.635 2.202 0.00 0.00 4AKE +ATOM 1083 HH11 ARG 4 71 -13.563 18.903 1.683 0.00 0.00 4AKE +ATOM 1084 HH12 ARG 4 71 -14.940 19.359 2.647 0.00 0.00 4AKE +ATOM 1085 NH2 ARG 4 71 -15.380 17.402 3.770 0.00 0.00 4AKE +ATOM 1086 HH21 ARG 4 71 -15.567 16.591 4.293 0.00 0.00 4AKE +ATOM 1087 HH22 ARG 4 71 -15.790 18.318 3.972 0.00 0.00 4AKE +ATOM 1088 C ARG 4 71 -11.196 19.451 0.124 0.00 0.00 4AKE +ATOM 1089 O ARG 4 71 -12.242 19.734 0.710 0.00 0.00 4AKE +ATOM 1090 N ILE 4 72 -10.126 20.264 0.146 0.00 0.00 4AKE +ATOM 1091 HN ILE 4 72 -9.289 19.973 -0.324 0.00 0.00 4AKE +ATOM 1092 CA ILE 4 72 -10.070 21.559 0.815 0.00 0.00 4AKE +ATOM 1093 HA ILE 4 72 -10.529 21.453 1.788 0.00 0.00 4AKE +ATOM 1094 CB ILE 4 72 -8.604 21.968 1.039 0.00 0.00 4AKE +ATOM 1095 HB ILE 4 72 -8.043 21.774 0.095 0.00 0.00 4AKE +ATOM 1096 CG2 ILE 4 72 -8.443 23.467 1.389 0.00 0.00 4AKE +ATOM 1097 HG21 ILE 4 72 -9.007 23.708 2.314 0.00 0.00 4AKE +ATOM 1098 HG22 ILE 4 72 -8.818 24.112 0.567 0.00 0.00 4AKE +ATOM 1099 HG23 ILE 4 72 -7.375 23.725 1.539 0.00 0.00 4AKE +ATOM 1100 CG1 ILE 4 72 -8.017 21.070 2.161 0.00 0.00 4AKE +ATOM 1101 HG11 ILE 4 72 -8.092 20.007 1.843 0.00 0.00 4AKE +ATOM 1102 HG12 ILE 4 72 -8.646 21.183 3.072 0.00 0.00 4AKE +ATOM 1103 CD ILE 4 72 -6.557 21.370 2.522 0.00 0.00 4AKE +ATOM 1104 HD1 ILE 4 72 -6.470 22.359 3.020 0.00 0.00 4AKE +ATOM 1105 HD2 ILE 4 72 -5.927 21.373 1.608 0.00 0.00 4AKE +ATOM 1106 HD3 ILE 4 72 -6.168 20.599 3.221 0.00 0.00 4AKE +ATOM 1107 C ILE 4 72 -10.904 22.631 0.110 0.00 0.00 4AKE +ATOM 1108 O ILE 4 72 -11.378 23.573 0.744 0.00 0.00 4AKE +ATOM 1109 N ALA 4 73 -11.149 22.504 -1.210 0.00 0.00 4AKE +ATOM 1110 HN ALA 4 73 -10.743 21.758 -1.738 0.00 0.00 4AKE +ATOM 1111 CA ALA 4 73 -11.997 23.417 -1.961 0.00 0.00 4AKE +ATOM 1112 HA ALA 4 73 -11.652 24.426 -1.775 0.00 0.00 4AKE +ATOM 1113 CB ALA 4 73 -11.870 23.100 -3.463 0.00 0.00 4AKE +ATOM 1114 HB1 ALA 4 73 -12.242 22.073 -3.679 0.00 0.00 4AKE +ATOM 1115 HB2 ALA 4 73 -10.807 23.154 -3.780 0.00 0.00 4AKE +ATOM 1116 HB3 ALA 4 73 -12.458 23.821 -4.069 0.00 0.00 4AKE +ATOM 1117 C ALA 4 73 -13.479 23.385 -1.575 0.00 0.00 4AKE +ATOM 1118 O ALA 4 73 -14.192 24.381 -1.697 0.00 0.00 4AKE +ATOM 1119 N GLN 4 74 -13.973 22.229 -1.090 0.00 0.00 4AKE +ATOM 1120 HN GLN 4 74 -13.359 21.449 -1.037 0.00 0.00 4AKE +ATOM 1121 CA GLN 4 74 -15.337 22.042 -0.619 0.00 0.00 4AKE +ATOM 1122 HA GLN 4 74 -16.004 22.240 -1.446 0.00 0.00 4AKE +ATOM 1123 CB GLN 4 74 -15.538 20.585 -0.126 0.00 0.00 4AKE +ATOM 1124 HB1 GLN 4 74 -16.261 20.569 0.722 0.00 0.00 4AKE +ATOM 1125 HB2 GLN 4 74 -14.566 20.241 0.278 0.00 0.00 4AKE +ATOM 1126 CG GLN 4 74 -16.087 19.559 -1.146 0.00 0.00 4AKE +ATOM 1127 HG1 GLN 4 74 -17.029 19.948 -1.586 0.00 0.00 4AKE +ATOM 1128 HG2 GLN 4 74 -16.323 18.617 -0.609 0.00 0.00 4AKE +ATOM 1129 CD GLN 4 74 -15.131 19.272 -2.303 0.00 0.00 4AKE +ATOM 1130 OE1 GLN 4 74 -15.045 20.011 -3.263 0.00 0.00 4AKE +ATOM 1131 NE2 GLN 4 74 -14.422 18.115 -2.226 0.00 0.00 4AKE +ATOM 1132 HE21 GLN 4 74 -13.748 17.996 -2.958 0.00 0.00 4AKE +ATOM 1133 HE22 GLN 4 74 -14.594 17.475 -1.498 0.00 0.00 4AKE +ATOM 1134 C GLN 4 74 -15.728 22.985 0.527 0.00 0.00 4AKE +ATOM 1135 O GLN 4 74 -15.025 23.097 1.533 0.00 0.00 4AKE +ATOM 1136 N GLU 4 75 -16.893 23.669 0.397 0.00 0.00 4AKE +ATOM 1137 HN GLU 4 75 -17.436 23.540 -0.424 0.00 0.00 4AKE +ATOM 1138 CA GLU 4 75 -17.323 24.765 1.264 0.00 0.00 4AKE +ATOM 1139 HA GLU 4 75 -16.588 25.543 1.108 0.00 0.00 4AKE +ATOM 1140 CB GLU 4 75 -18.705 25.359 0.859 0.00 0.00 4AKE +ATOM 1141 HB1 GLU 4 75 -19.530 24.823 1.377 0.00 0.00 4AKE +ATOM 1142 HB2 GLU 4 75 -18.858 25.203 -0.231 0.00 0.00 4AKE +ATOM 1143 CG GLU 4 75 -18.775 26.898 1.121 0.00 0.00 4AKE +ATOM 1144 HG1 GLU 4 75 -18.719 27.434 0.153 0.00 0.00 4AKE +ATOM 1145 HG2 GLU 4 75 -17.893 27.191 1.726 0.00 0.00 4AKE +ATOM 1146 CD GLU 4 75 -19.991 27.455 1.865 0.00 0.00 4AKE +ATOM 1147 OE1 GLU 4 75 -21.058 26.808 1.922 0.00 0.00 4AKE +ATOM 1148 OE2 GLU 4 75 -19.839 28.594 2.401 0.00 0.00 4AKE +ATOM 1149 C GLU 4 75 -17.316 24.487 2.766 0.00 0.00 4AKE +ATOM 1150 O GLU 4 75 -17.005 25.366 3.570 0.00 0.00 4AKE +ATOM 1151 N ASP 4 76 -17.594 23.233 3.189 0.00 0.00 4AKE +ATOM 1152 HN ASP 4 76 -17.809 22.520 2.523 0.00 0.00 4AKE +ATOM 1153 CA ASP 4 76 -17.519 22.775 4.568 0.00 0.00 4AKE +ATOM 1154 HA ASP 4 76 -18.294 23.301 5.108 0.00 0.00 4AKE +ATOM 1155 CB ASP 4 76 -17.849 21.253 4.637 0.00 0.00 4AKE +ATOM 1156 HB1 ASP 4 76 -18.919 21.117 4.370 0.00 0.00 4AKE +ATOM 1157 HB2 ASP 4 76 -17.696 20.864 5.663 0.00 0.00 4AKE +ATOM 1158 CG ASP 4 76 -17.049 20.402 3.671 0.00 0.00 4AKE +ATOM 1159 OD1 ASP 4 76 -15.893 20.018 3.985 0.00 0.00 4AKE +ATOM 1160 OD2 ASP 4 76 -17.584 20.049 2.597 0.00 0.00 4AKE +ATOM 1161 C ASP 4 76 -16.211 23.126 5.299 0.00 0.00 4AKE +ATOM 1162 O ASP 4 76 -16.205 23.526 6.466 0.00 0.00 4AKE +ATOM 1163 N CYS 4 77 -15.069 23.057 4.591 0.00 0.00 4AKE +ATOM 1164 HN CYS 4 77 -15.126 22.785 3.628 0.00 0.00 4AKE +ATOM 1165 CA CYS 4 77 -13.741 23.313 5.122 0.00 0.00 4AKE +ATOM 1166 HA CYS 4 77 -13.642 22.773 6.054 0.00 0.00 4AKE +ATOM 1167 CB CYS 4 77 -12.659 22.833 4.126 0.00 0.00 4AKE +ATOM 1168 HB1 CYS 4 77 -11.650 23.013 4.554 0.00 0.00 4AKE +ATOM 1169 HB2 CYS 4 77 -12.739 23.425 3.185 0.00 0.00 4AKE +ATOM 1170 SG CYS 4 77 -12.836 21.072 3.742 0.00 0.00 4AKE +ATOM 1171 HG1 CYS 4 77 -14.103 21.164 3.342 0.00 0.00 4AKE +ATOM 1172 C CYS 4 77 -13.438 24.774 5.417 0.00 0.00 4AKE +ATOM 1173 O CYS 4 77 -12.408 25.101 6.014 0.00 0.00 4AKE +ATOM 1174 N ARG 4 78 -14.318 25.720 5.024 0.00 0.00 4AKE +ATOM 1175 HN ARG 4 78 -15.154 25.437 4.541 0.00 0.00 4AKE +ATOM 1176 CA ARG 4 78 -14.059 27.147 5.139 0.00 0.00 4AKE +ATOM 1177 HA ARG 4 78 -13.146 27.334 4.589 0.00 0.00 4AKE +ATOM 1178 CB ARG 4 78 -15.177 27.992 4.474 0.00 0.00 4AKE +ATOM 1179 HB1 ARG 4 78 -15.368 27.578 3.456 0.00 0.00 4AKE +ATOM 1180 HB2 ARG 4 78 -14.793 29.029 4.341 0.00 0.00 4AKE +ATOM 1181 CG ARG 4 78 -16.518 28.070 5.237 0.00 0.00 4AKE +ATOM 1182 HG1 ARG 4 78 -16.325 28.430 6.268 0.00 0.00 4AKE +ATOM 1183 HG2 ARG 4 78 -16.972 27.056 5.295 0.00 0.00 4AKE +ATOM 1184 CD ARG 4 78 -17.506 29.022 4.565 0.00 0.00 4AKE +ATOM 1185 HD1 ARG 4 78 -17.829 28.604 3.586 0.00 0.00 4AKE +ATOM 1186 HD2 ARG 4 78 -17.025 30.015 4.401 0.00 0.00 4AKE +ATOM 1187 NE ARG 4 78 -18.681 29.187 5.490 0.00 0.00 4AKE +ATOM 1188 HE ARG 4 78 -18.917 28.441 6.093 0.00 0.00 4AKE +ATOM 1189 CZ ARG 4 78 -19.659 30.056 5.211 0.00 0.00 4AKE +ATOM 1190 NH1 ARG 4 78 -19.736 30.634 4.024 0.00 0.00 4AKE +ATOM 1191 HH11 ARG 4 78 -19.570 29.921 3.297 0.00 0.00 4AKE +ATOM 1192 HH12 ARG 4 78 -20.532 31.168 3.806 0.00 0.00 4AKE +ATOM 1193 NH2 ARG 4 78 -20.610 30.295 6.108 0.00 0.00 4AKE +ATOM 1194 HH21 ARG 4 78 -20.607 29.776 6.948 0.00 0.00 4AKE +ATOM 1195 HH22 ARG 4 78 -21.370 30.868 5.838 0.00 0.00 4AKE +ATOM 1196 C ARG 4 78 -13.806 27.642 6.563 0.00 0.00 4AKE +ATOM 1197 O ARG 4 78 -13.055 28.585 6.794 0.00 0.00 4AKE +ATOM 1198 N ASN 4 79 -14.409 26.981 7.573 0.00 0.00 4AKE +ATOM 1199 HN ASN 4 79 -14.953 26.173 7.343 0.00 0.00 4AKE +ATOM 1200 CA ASN 4 79 -14.239 27.331 8.974 0.00 0.00 4AKE +ATOM 1201 HA ASN 4 79 -13.814 28.326 9.050 0.00 0.00 4AKE +ATOM 1202 CB ASN 4 79 -15.604 27.279 9.700 0.00 0.00 4AKE +ATOM 1203 HB1 ASN 4 79 -15.485 27.120 10.793 0.00 0.00 4AKE +ATOM 1204 HB2 ASN 4 79 -16.248 26.479 9.287 0.00 0.00 4AKE +ATOM 1205 CG ASN 4 79 -16.226 28.656 9.529 0.00 0.00 4AKE +ATOM 1206 OD1 ASN 4 79 -15.759 29.623 10.109 0.00 0.00 4AKE +ATOM 1207 ND2 ASN 4 79 -17.277 28.774 8.687 0.00 0.00 4AKE +ATOM 1208 HD21 ASN 4 79 -17.572 29.713 8.520 0.00 0.00 4AKE +ATOM 1209 HD22 ASN 4 79 -17.605 27.978 8.201 0.00 0.00 4AKE +ATOM 1210 C ASN 4 79 -13.208 26.454 9.661 0.00 0.00 4AKE +ATOM 1211 O ASN 4 79 -13.050 26.457 10.885 0.00 0.00 4AKE +ATOM 1212 N GLY 4 80 -12.410 25.713 8.883 0.00 0.00 4AKE +ATOM 1213 HN GLY 4 80 -12.565 25.674 7.889 0.00 0.00 4AKE +ATOM 1214 CA GLY 4 80 -11.381 24.842 9.402 0.00 0.00 4AKE +ATOM 1215 HA1 GLY 4 80 -11.332 24.893 10.475 0.00 0.00 4AKE +ATOM 1216 HA2 GLY 4 80 -10.458 25.094 8.905 0.00 0.00 4AKE +ATOM 1217 C GLY 4 80 -11.671 23.429 9.065 0.00 0.00 4AKE +ATOM 1218 O GLY 4 80 -12.659 23.103 8.424 0.00 0.00 4AKE +ATOM 1219 N PHE 4 81 -10.766 22.554 9.480 0.00 0.00 4AKE +ATOM 1220 HN PHE 4 81 -10.023 22.790 10.101 0.00 0.00 4AKE +ATOM 1221 CA PHE 4 81 -10.749 21.199 9.020 0.00 0.00 4AKE +ATOM 1222 HA PHE 4 81 -11.733 20.762 9.140 0.00 0.00 4AKE +ATOM 1223 CB PHE 4 81 -10.280 21.067 7.537 0.00 0.00 4AKE +ATOM 1224 HB1 PHE 4 81 -11.080 21.449 6.866 0.00 0.00 4AKE +ATOM 1225 HB2 PHE 4 81 -10.096 20.004 7.279 0.00 0.00 4AKE +ATOM 1226 CG PHE 4 81 -9.024 21.862 7.275 0.00 0.00 4AKE +ATOM 1227 CD1 PHE 4 81 -9.098 23.166 6.756 0.00 0.00 4AKE +ATOM 1228 HD1 PHE 4 81 -10.062 23.572 6.483 0.00 0.00 4AKE +ATOM 1229 CE1 PHE 4 81 -7.943 23.949 6.633 0.00 0.00 4AKE +ATOM 1230 HE1 PHE 4 81 -8.014 24.952 6.243 0.00 0.00 4AKE +ATOM 1231 CZ PHE 4 81 -6.706 23.432 7.040 0.00 0.00 4AKE +ATOM 1232 HZ PHE 4 81 -5.819 24.043 7.000 0.00 0.00 4AKE +ATOM 1233 CD2 PHE 4 81 -7.770 21.339 7.623 0.00 0.00 4AKE +ATOM 1234 HD2 PHE 4 81 -7.706 20.336 8.020 0.00 0.00 4AKE +ATOM 1235 CE2 PHE 4 81 -6.615 22.121 7.518 0.00 0.00 4AKE +ATOM 1236 HE2 PHE 4 81 -5.658 21.712 7.811 0.00 0.00 4AKE +ATOM 1237 C PHE 4 81 -9.814 20.462 9.940 0.00 0.00 4AKE +ATOM 1238 O PHE 4 81 -9.014 21.053 10.667 0.00 0.00 4AKE +ATOM 1239 N LEU 4 82 -9.894 19.140 9.914 0.00 0.00 4AKE +ATOM 1240 HN LEU 4 82 -10.619 18.691 9.380 0.00 0.00 4AKE +ATOM 1241 CA LEU 4 82 -9.038 18.275 10.670 0.00 0.00 4AKE +ATOM 1242 HA LEU 4 82 -8.321 18.831 11.259 0.00 0.00 4AKE +ATOM 1243 CB LEU 4 82 -9.977 17.468 11.573 0.00 0.00 4AKE +ATOM 1244 HB1 LEU 4 82 -10.750 16.987 10.938 0.00 0.00 4AKE +ATOM 1245 HB2 LEU 4 82 -10.522 18.184 12.228 0.00 0.00 4AKE +ATOM 1246 CG LEU 4 82 -9.346 16.401 12.460 0.00 0.00 4AKE +ATOM 1247 HG LEU 4 82 -8.790 15.662 11.834 0.00 0.00 4AKE +ATOM 1248 CD1 LEU 4 82 -8.388 16.987 13.500 0.00 0.00 4AKE +ATOM 1249 HD11 LEU 4 82 -8.885 17.802 14.067 0.00 0.00 4AKE +ATOM 1250 HD12 LEU 4 82 -7.473 17.386 13.013 0.00 0.00 4AKE +ATOM 1251 HD13 LEU 4 82 -8.083 16.198 14.218 0.00 0.00 4AKE +ATOM 1252 CD2 LEU 4 82 -10.498 15.683 13.156 0.00 0.00 4AKE +ATOM 1253 HD21 LEU 4 82 -11.142 15.157 12.420 0.00 0.00 4AKE +ATOM 1254 HD22 LEU 4 82 -11.130 16.401 13.720 0.00 0.00 4AKE +ATOM 1255 HD23 LEU 4 82 -10.085 14.947 13.865 0.00 0.00 4AKE +ATOM 1256 C LEU 4 82 -8.279 17.404 9.690 0.00 0.00 4AKE +ATOM 1257 O LEU 4 82 -8.872 16.639 8.935 0.00 0.00 4AKE +ATOM 1258 N LEU 4 83 -6.944 17.524 9.637 0.00 0.00 4AKE +ATOM 1259 HN LEU 4 83 -6.455 18.124 10.281 0.00 0.00 4AKE +ATOM 1260 CA LEU 4 83 -6.111 16.763 8.728 0.00 0.00 4AKE +ATOM 1261 HA LEU 4 83 -6.701 16.417 7.892 0.00 0.00 4AKE +ATOM 1262 CB LEU 4 83 -4.933 17.622 8.192 0.00 0.00 4AKE +ATOM 1263 HB1 LEU 4 83 -4.079 16.969 7.912 0.00 0.00 4AKE +ATOM 1264 HB2 LEU 4 83 -4.583 18.282 9.015 0.00 0.00 4AKE +ATOM 1265 CG LEU 4 83 -5.266 18.486 6.956 0.00 0.00 4AKE +ATOM 1266 HG LEU 4 83 -6.165 19.099 7.190 0.00 0.00 4AKE +ATOM 1267 CD1 LEU 4 83 -4.104 19.436 6.632 0.00 0.00 4AKE +ATOM 1268 HD11 LEU 4 83 -3.189 18.852 6.395 0.00 0.00 4AKE +ATOM 1269 HD12 LEU 4 83 -3.880 20.094 7.497 0.00 0.00 4AKE +ATOM 1270 HD13 LEU 4 83 -4.354 20.070 5.755 0.00 0.00 4AKE +ATOM 1271 CD2 LEU 4 83 -5.578 17.629 5.720 0.00 0.00 4AKE +ATOM 1272 HD21 LEU 4 83 -6.478 17.004 5.884 0.00 0.00 4AKE +ATOM 1273 HD22 LEU 4 83 -4.724 16.957 5.497 0.00 0.00 4AKE +ATOM 1274 HD23 LEU 4 83 -5.760 18.274 4.835 0.00 0.00 4AKE +ATOM 1275 C LEU 4 83 -5.588 15.517 9.424 0.00 0.00 4AKE +ATOM 1276 O LEU 4 83 -4.773 15.580 10.346 0.00 0.00 4AKE +ATOM 1277 N ASP 4 84 -6.067 14.336 8.992 0.00 0.00 4AKE +ATOM 1278 HN ASP 4 84 -6.709 14.304 8.224 0.00 0.00 4AKE +ATOM 1279 CA ASP 4 84 -5.681 13.061 9.559 0.00 0.00 4AKE +ATOM 1280 HA ASP 4 84 -5.044 13.222 10.420 0.00 0.00 4AKE +ATOM 1281 CB ASP 4 84 -6.927 12.272 10.040 0.00 0.00 4AKE +ATOM 1282 HB1 ASP 4 84 -7.569 12.015 9.176 0.00 0.00 4AKE +ATOM 1283 HB2 ASP 4 84 -7.517 12.914 10.727 0.00 0.00 4AKE +ATOM 1284 CG ASP 4 84 -6.581 10.991 10.794 0.00 0.00 4AKE +ATOM 1285 OD1 ASP 4 84 -5.381 10.747 11.112 0.00 0.00 4AKE +ATOM 1286 OD2 ASP 4 84 -7.531 10.216 11.064 0.00 0.00 4AKE +ATOM 1287 C ASP 4 84 -4.859 12.299 8.524 0.00 0.00 4AKE +ATOM 1288 O ASP 4 84 -5.319 11.877 7.461 0.00 0.00 4AKE +ATOM 1289 N GLY 4 85 -3.554 12.126 8.797 0.00 0.00 4AKE +ATOM 1290 HN GLY 4 85 -3.198 12.523 9.641 0.00 0.00 4AKE +ATOM 1291 CA GLY 4 85 -2.700 11.309 7.949 0.00 0.00 4AKE +ATOM 1292 HA1 GLY 4 85 -3.294 10.519 7.511 0.00 0.00 4AKE +ATOM 1293 HA2 GLY 4 85 -1.903 10.942 8.572 0.00 0.00 4AKE +ATOM 1294 C GLY 4 85 -2.054 12.041 6.810 0.00 0.00 4AKE +ATOM 1295 O GLY 4 85 -1.361 11.410 6.010 0.00 0.00 4AKE +ATOM 1296 N PHE 4 86 -2.257 13.364 6.738 0.00 0.00 4AKE +ATOM 1297 HN PHE 4 86 -2.865 13.803 7.400 0.00 0.00 4AKE +ATOM 1298 CA PHE 4 86 -1.566 14.292 5.874 0.00 0.00 4AKE +ATOM 1299 HA PHE 4 86 -0.694 13.807 5.465 0.00 0.00 4AKE +ATOM 1300 CB PHE 4 86 -2.495 14.779 4.732 0.00 0.00 4AKE +ATOM 1301 HB1 PHE 4 86 -3.380 15.307 5.147 0.00 0.00 4AKE +ATOM 1302 HB2 PHE 4 86 -2.857 13.887 4.191 0.00 0.00 4AKE +ATOM 1303 CG PHE 4 86 -1.826 15.680 3.722 0.00 0.00 4AKE +ATOM 1304 CD1 PHE 4 86 -1.848 17.077 3.875 0.00 0.00 4AKE +ATOM 1305 HD1 PHE 4 86 -2.307 17.512 4.749 0.00 0.00 4AKE +ATOM 1306 CE1 PHE 4 86 -1.268 17.909 2.911 0.00 0.00 4AKE +ATOM 1307 HE1 PHE 4 86 -1.273 18.979 3.045 0.00 0.00 4AKE +ATOM 1308 CZ PHE 4 86 -0.682 17.357 1.767 0.00 0.00 4AKE +ATOM 1309 HZ PHE 4 86 -0.222 18.010 1.040 0.00 0.00 4AKE +ATOM 1310 CD2 PHE 4 86 -1.211 15.139 2.584 0.00 0.00 4AKE +ATOM 1311 HD2 PHE 4 86 -1.161 14.068 2.470 0.00 0.00 4AKE +ATOM 1312 CE2 PHE 4 86 -0.666 15.968 1.595 0.00 0.00 4AKE +ATOM 1313 HE2 PHE 4 86 -0.213 15.532 0.718 0.00 0.00 4AKE +ATOM 1314 C PHE 4 86 -1.166 15.477 6.747 0.00 0.00 4AKE +ATOM 1315 O PHE 4 86 -1.953 15.854 7.616 0.00 0.00 4AKE +ATOM 1316 N PRO 4 87 -0.014 16.098 6.570 0.00 0.00 4AKE +ATOM 1317 CD PRO 4 87 0.238 17.392 7.180 0.00 0.00 4AKE +ATOM 1318 HD1 PRO 4 87 -0.023 17.387 8.258 0.00 0.00 4AKE +ATOM 1319 HD2 PRO 4 87 -0.379 18.147 6.648 0.00 0.00 4AKE +ATOM 1320 CA PRO 4 87 1.092 15.639 5.747 0.00 0.00 4AKE +ATOM 1321 HA PRO 4 87 0.739 15.375 4.761 0.00 0.00 4AKE +ATOM 1322 CB PRO 4 87 2.033 16.841 5.694 0.00 0.00 4AKE +ATOM 1323 HB1 PRO 4 87 1.751 17.465 4.814 0.00 0.00 4AKE +ATOM 1324 HB2 PRO 4 87 3.108 16.574 5.610 0.00 0.00 4AKE +ATOM 1325 CG PRO 4 87 1.722 17.643 6.954 0.00 0.00 4AKE +ATOM 1326 HG1 PRO 4 87 2.313 17.263 7.814 0.00 0.00 4AKE +ATOM 1327 HG2 PRO 4 87 1.934 18.719 6.796 0.00 0.00 4AKE +ATOM 1328 C PRO 4 87 1.753 14.417 6.343 0.00 0.00 4AKE +ATOM 1329 O PRO 4 87 1.725 14.189 7.550 0.00 0.00 4AKE +ATOM 1330 N ARG 4 88 2.296 13.560 5.478 0.00 0.00 4AKE +ATOM 1331 HN ARG 4 88 2.168 13.710 4.490 0.00 0.00 4AKE +ATOM 1332 CA ARG 4 88 2.898 12.311 5.868 0.00 0.00 4AKE +ATOM 1333 HA ARG 4 88 2.754 12.147 6.926 0.00 0.00 4AKE +ATOM 1334 CB ARG 4 88 2.241 11.197 5.025 0.00 0.00 4AKE +ATOM 1335 HB1 ARG 4 88 2.704 11.170 4.012 0.00 0.00 4AKE +ATOM 1336 HB2 ARG 4 88 1.171 11.472 4.873 0.00 0.00 4AKE +ATOM 1337 CG ARG 4 88 2.286 9.805 5.667 0.00 0.00 4AKE +ATOM 1338 HG1 ARG 4 88 3.342 9.509 5.864 0.00 0.00 4AKE +ATOM 1339 HG2 ARG 4 88 1.873 9.098 4.912 0.00 0.00 4AKE +ATOM 1340 CD ARG 4 88 1.481 9.738 6.964 0.00 0.00 4AKE +ATOM 1341 HD1 ARG 4 88 0.543 10.326 6.873 0.00 0.00 4AKE +ATOM 1342 HD2 ARG 4 88 2.059 10.153 7.820 0.00 0.00 4AKE +ATOM 1343 NE ARG 4 88 1.207 8.283 7.195 0.00 0.00 4AKE +ATOM 1344 HE ARG 4 88 2.018 7.713 7.299 0.00 0.00 4AKE +ATOM 1345 CZ ARG 4 88 0.065 7.687 6.833 0.00 0.00 4AKE +ATOM 1346 NH1 ARG 4 88 -1.019 8.377 6.490 0.00 0.00 4AKE +ATOM 1347 HH11 ARG 4 88 -0.938 9.372 6.375 0.00 0.00 4AKE +ATOM 1348 HH12 ARG 4 88 -1.835 7.938 6.145 0.00 0.00 4AKE +ATOM 1349 NH2 ARG 4 88 0.025 6.357 6.797 0.00 0.00 4AKE +ATOM 1350 HH21 ARG 4 88 0.904 5.895 6.830 0.00 0.00 4AKE +ATOM 1351 HH22 ARG 4 88 -0.735 5.940 6.319 0.00 0.00 4AKE +ATOM 1352 C ARG 4 88 4.390 12.317 5.627 0.00 0.00 4AKE +ATOM 1353 O ARG 4 88 5.116 11.445 6.102 0.00 0.00 4AKE +ATOM 1354 N THR 4 89 4.861 13.306 4.860 0.00 0.00 4AKE +ATOM 1355 HN THR 4 89 4.258 14.022 4.521 0.00 0.00 4AKE +ATOM 1356 CA THR 4 89 6.241 13.476 4.460 0.00 0.00 4AKE +ATOM 1357 HA THR 4 89 6.890 12.950 5.144 0.00 0.00 4AKE +ATOM 1358 CB THR 4 89 6.503 13.022 3.014 0.00 0.00 4AKE +ATOM 1359 HB THR 4 89 7.584 13.140 2.771 0.00 0.00 4AKE +ATOM 1360 OG1 THR 4 89 5.717 13.761 2.090 0.00 0.00 4AKE +ATOM 1361 HG1 THR 4 89 5.666 13.258 1.239 0.00 0.00 4AKE +ATOM 1362 CG2 THR 4 89 6.133 11.547 2.834 0.00 0.00 4AKE +ATOM 1363 HG21 THR 4 89 5.040 11.397 2.949 0.00 0.00 4AKE +ATOM 1364 HG22 THR 4 89 6.662 10.919 3.579 0.00 0.00 4AKE +ATOM 1365 HG23 THR 4 89 6.416 11.207 1.813 0.00 0.00 4AKE +ATOM 1366 C THR 4 89 6.553 14.957 4.571 0.00 0.00 4AKE +ATOM 1367 O THR 4 89 5.648 15.785 4.659 0.00 0.00 4AKE +ATOM 1368 N ILE 4 90 7.850 15.328 4.544 0.00 0.00 4AKE +ATOM 1369 HN ILE 4 90 8.564 14.642 4.589 0.00 0.00 4AKE +ATOM 1370 CA ILE 4 90 8.326 16.705 4.404 0.00 0.00 4AKE +ATOM 1371 HA ILE 4 90 7.919 17.274 5.230 0.00 0.00 4AKE +ATOM 1372 CB ILE 4 90 9.858 16.761 4.543 0.00 0.00 4AKE +ATOM 1373 HB ILE 4 90 10.297 16.082 3.780 0.00 0.00 4AKE +ATOM 1374 CG2 ILE 4 90 10.398 18.180 4.258 0.00 0.00 4AKE +ATOM 1375 HG21 ILE 4 90 9.913 18.938 4.908 0.00 0.00 4AKE +ATOM 1376 HG22 ILE 4 90 10.211 18.493 3.207 0.00 0.00 4AKE +ATOM 1377 HG23 ILE 4 90 11.494 18.223 4.427 0.00 0.00 4AKE +ATOM 1378 CG1 ILE 4 90 10.354 16.216 5.916 0.00 0.00 4AKE +ATOM 1379 HG11 ILE 4 90 11.403 15.867 5.781 0.00 0.00 4AKE +ATOM 1380 HG12 ILE 4 90 9.758 15.329 6.218 0.00 0.00 4AKE +ATOM 1381 CD ILE 4 90 10.348 17.237 7.061 0.00 0.00 4AKE +ATOM 1382 HD1 ILE 4 90 9.343 17.694 7.181 0.00 0.00 4AKE +ATOM 1383 HD2 ILE 4 90 11.079 18.051 6.863 0.00 0.00 4AKE +ATOM 1384 HD3 ILE 4 90 10.634 16.757 8.020 0.00 0.00 4AKE +ATOM 1385 C ILE 4 90 7.763 17.403 3.139 0.00 0.00 4AKE +ATOM 1386 O ILE 4 90 7.156 18.458 3.313 0.00 0.00 4AKE +ATOM 1387 N PRO 4 91 7.804 16.879 1.892 0.00 0.00 4AKE +ATOM 1388 CD PRO 4 91 8.672 15.770 1.486 0.00 0.00 4AKE +ATOM 1389 HD1 PRO 4 91 8.204 14.823 1.815 0.00 0.00 4AKE +ATOM 1390 HD2 PRO 4 91 9.695 15.871 1.900 0.00 0.00 4AKE +ATOM 1391 CA PRO 4 91 7.208 17.539 0.724 0.00 0.00 4AKE +ATOM 1392 HA PRO 4 91 7.711 18.488 0.588 0.00 0.00 4AKE +ATOM 1393 CB PRO 4 91 7.435 16.521 -0.411 0.00 0.00 4AKE +ATOM 1394 HB1 PRO 4 91 7.483 17.008 -1.405 0.00 0.00 4AKE +ATOM 1395 HB2 PRO 4 91 6.625 15.754 -0.420 0.00 0.00 4AKE +ATOM 1396 CG PRO 4 91 8.732 15.809 -0.039 0.00 0.00 4AKE +ATOM 1397 HG1 PRO 4 91 8.783 14.789 -0.480 0.00 0.00 4AKE +ATOM 1398 HG2 PRO 4 91 9.606 16.411 -0.368 0.00 0.00 4AKE +ATOM 1399 C PRO 4 91 5.716 17.823 0.811 0.00 0.00 4AKE +ATOM 1400 O PRO 4 91 5.225 18.759 0.185 0.00 0.00 4AKE +ATOM 1401 N GLN 4 92 4.948 17.014 1.560 0.00 0.00 4AKE +ATOM 1402 HN GLN 4 92 5.357 16.210 1.988 0.00 0.00 4AKE +ATOM 1403 CA GLN 4 92 3.534 17.256 1.771 0.00 0.00 4AKE +ATOM 1404 HA GLN 4 92 3.081 17.544 0.834 0.00 0.00 4AKE +ATOM 1405 CB GLN 4 92 2.848 15.978 2.302 0.00 0.00 4AKE +ATOM 1406 HB1 GLN 4 92 1.820 16.225 2.647 0.00 0.00 4AKE +ATOM 1407 HB2 GLN 4 92 3.429 15.613 3.178 0.00 0.00 4AKE +ATOM 1408 CG GLN 4 92 2.758 14.867 1.236 0.00 0.00 4AKE +ATOM 1409 HG1 GLN 4 92 3.770 14.664 0.830 0.00 0.00 4AKE +ATOM 1410 HG2 GLN 4 92 2.118 15.193 0.393 0.00 0.00 4AKE +ATOM 1411 CD GLN 4 92 2.181 13.576 1.810 0.00 0.00 4AKE +ATOM 1412 OE1 GLN 4 92 1.483 13.555 2.827 0.00 0.00 4AKE +ATOM 1413 NE2 GLN 4 92 2.472 12.442 1.142 0.00 0.00 4AKE +ATOM 1414 HE21 GLN 4 92 3.265 12.469 0.505 0.00 0.00 4AKE +ATOM 1415 HE22 GLN 4 92 2.098 11.582 1.460 0.00 0.00 4AKE +ATOM 1416 C GLN 4 92 3.275 18.402 2.735 0.00 0.00 4AKE +ATOM 1417 O GLN 4 92 2.277 19.112 2.621 0.00 0.00 4AKE +ATOM 1418 N ALA 4 93 4.182 18.603 3.708 0.00 0.00 4AKE +ATOM 1419 HN ALA 4 93 5.000 18.030 3.755 0.00 0.00 4AKE +ATOM 1420 CA ALA 4 93 4.145 19.706 4.642 0.00 0.00 4AKE +ATOM 1421 HA ALA 4 93 3.137 19.811 5.019 0.00 0.00 4AKE +ATOM 1422 CB ALA 4 93 5.108 19.419 5.808 0.00 0.00 4AKE +ATOM 1423 HB1 ALA 4 93 6.153 19.315 5.447 0.00 0.00 4AKE +ATOM 1424 HB2 ALA 4 93 4.811 18.480 6.317 0.00 0.00 4AKE +ATOM 1425 HB3 ALA 4 93 5.081 20.243 6.549 0.00 0.00 4AKE +ATOM 1426 C ALA 4 93 4.498 21.013 3.953 0.00 0.00 4AKE +ATOM 1427 O ALA 4 93 3.774 22.003 4.074 0.00 0.00 4AKE +ATOM 1428 N ASP 4 94 5.579 21.010 3.151 0.00 0.00 4AKE +ATOM 1429 HN ASP 4 94 6.200 20.222 3.140 0.00 0.00 4AKE +ATOM 1430 CA ASP 4 94 5.997 22.107 2.297 0.00 0.00 4AKE +ATOM 1431 HA ASP 4 94 6.178 22.967 2.922 0.00 0.00 4AKE +ATOM 1432 CB ASP 4 94 7.329 21.735 1.600 0.00 0.00 4AKE +ATOM 1433 HB1 ASP 4 94 7.624 22.521 0.874 0.00 0.00 4AKE +ATOM 1434 HB2 ASP 4 94 7.231 20.771 1.065 0.00 0.00 4AKE +ATOM 1435 CG ASP 4 94 8.453 21.603 2.619 0.00 0.00 4AKE +ATOM 1436 OD1 ASP 4 94 8.362 22.230 3.711 0.00 0.00 4AKE +ATOM 1437 OD2 ASP 4 94 9.425 20.860 2.334 0.00 0.00 4AKE +ATOM 1438 C ASP 4 94 4.888 22.537 1.327 0.00 0.00 4AKE +ATOM 1439 O ASP 4 94 4.505 23.703 1.267 0.00 0.00 4AKE +ATOM 1440 N ALA 4 95 4.230 21.578 0.644 0.00 0.00 4AKE +ATOM 1441 HN ALA 4 95 4.596 20.646 0.650 0.00 0.00 4AKE +ATOM 1442 CA ALA 4 95 3.082 21.840 -0.208 0.00 0.00 4AKE +ATOM 1443 HA ALA 4 95 3.425 22.501 -0.995 0.00 0.00 4AKE +ATOM 1444 CB ALA 4 95 2.610 20.513 -0.825 0.00 0.00 4AKE +ATOM 1445 HB1 ALA 4 95 2.256 19.824 -0.029 0.00 0.00 4AKE +ATOM 1446 HB2 ALA 4 95 3.469 20.035 -1.345 0.00 0.00 4AKE +ATOM 1447 HB3 ALA 4 95 1.797 20.683 -1.558 0.00 0.00 4AKE +ATOM 1448 C ALA 4 95 1.864 22.511 0.446 0.00 0.00 4AKE +ATOM 1449 O ALA 4 95 1.031 23.113 -0.240 0.00 0.00 4AKE +ATOM 1450 N MET 4 96 1.710 22.422 1.785 0.00 0.00 4AKE +ATOM 1451 HN MET 4 96 2.369 21.885 2.316 0.00 0.00 4AKE +ATOM 1452 CA MET 4 96 0.747 23.217 2.535 0.00 0.00 4AKE +ATOM 1453 HA MET 4 96 -0.193 23.227 2.003 0.00 0.00 4AKE +ATOM 1454 CB MET 4 96 0.518 22.698 3.975 0.00 0.00 4AKE +ATOM 1455 HB1 MET 4 96 -0.079 23.458 4.530 0.00 0.00 4AKE +ATOM 1456 HB2 MET 4 96 1.497 22.606 4.493 0.00 0.00 4AKE +ATOM 1457 CG MET 4 96 -0.222 21.358 4.067 0.00 0.00 4AKE +ATOM 1458 HG1 MET 4 96 0.361 20.603 3.492 0.00 0.00 4AKE +ATOM 1459 HG2 MET 4 96 -1.213 21.458 3.574 0.00 0.00 4AKE +ATOM 1460 SD MET 4 96 -0.437 20.763 5.774 0.00 0.00 4AKE +ATOM 1461 CE MET 4 96 -1.370 22.157 6.472 0.00 0.00 4AKE +ATOM 1462 HE1 MET 4 96 -2.272 22.374 5.865 0.00 0.00 4AKE +ATOM 1463 HE2 MET 4 96 -0.749 23.078 6.514 0.00 0.00 4AKE +ATOM 1464 HE3 MET 4 96 -1.698 21.933 7.508 0.00 0.00 4AKE +ATOM 1465 C MET 4 96 1.189 24.663 2.681 0.00 0.00 4AKE +ATOM 1466 O MET 4 96 0.361 25.572 2.611 0.00 0.00 4AKE +ATOM 1467 N LYS 4 97 2.501 24.899 2.895 0.00 0.00 4AKE +ATOM 1468 HN LYS 4 97 3.155 24.137 2.856 0.00 0.00 4AKE +ATOM 1469 CA LYS 4 97 3.094 26.210 3.086 0.00 0.00 4AKE +ATOM 1470 HA LYS 4 97 2.607 26.658 3.939 0.00 0.00 4AKE +ATOM 1471 CB LYS 4 97 4.619 26.150 3.361 0.00 0.00 4AKE +ATOM 1472 HB1 LYS 4 97 4.990 27.183 3.533 0.00 0.00 4AKE +ATOM 1473 HB2 LYS 4 97 5.155 25.760 2.463 0.00 0.00 4AKE +ATOM 1474 CG LYS 4 97 5.018 25.268 4.551 0.00 0.00 4AKE +ATOM 1475 HG1 LYS 4 97 5.259 24.251 4.165 0.00 0.00 4AKE +ATOM 1476 HG2 LYS 4 97 4.170 25.134 5.256 0.00 0.00 4AKE +ATOM 1477 CD LYS 4 97 6.244 25.810 5.305 0.00 0.00 4AKE +ATOM 1478 HD1 LYS 4 97 6.982 26.222 4.582 0.00 0.00 4AKE +ATOM 1479 HD2 LYS 4 97 6.737 24.948 5.807 0.00 0.00 4AKE +ATOM 1480 CE LYS 4 97 5.847 26.827 6.371 0.00 0.00 4AKE +ATOM 1481 HE1 LYS 4 97 4.940 26.462 6.907 0.00 0.00 4AKE +ATOM 1482 HE2 LYS 4 97 5.623 27.816 5.917 0.00 0.00 4AKE +ATOM 1483 NZ LYS 4 97 6.907 26.979 7.370 0.00 0.00 4AKE +ATOM 1484 HZ1 LYS 4 97 7.724 27.525 7.069 0.00 0.00 4AKE +ATOM 1485 HZ2 LYS 4 97 7.239 26.050 7.729 0.00 0.00 4AKE +ATOM 1486 HZ3 LYS 4 97 6.499 27.353 8.274 0.00 0.00 4AKE +ATOM 1487 C LYS 4 97 2.857 27.141 1.910 0.00 0.00 4AKE +ATOM 1488 O LYS 4 97 2.234 28.191 2.063 0.00 0.00 4AKE +ATOM 1489 N GLU 4 98 3.308 26.762 0.696 0.00 0.00 4AKE +ATOM 1490 HN GLU 4 98 3.863 25.930 0.578 0.00 0.00 4AKE +ATOM 1491 CA GLU 4 98 3.069 27.538 -0.511 0.00 0.00 4AKE +ATOM 1492 HA GLU 4 98 3.417 28.544 -0.325 0.00 0.00 4AKE +ATOM 1493 CB GLU 4 98 3.864 26.975 -1.711 0.00 0.00 4AKE +ATOM 1494 HB1 GLU 4 98 4.945 27.151 -1.505 0.00 0.00 4AKE +ATOM 1495 HB2 GLU 4 98 3.626 27.560 -2.627 0.00 0.00 4AKE +ATOM 1496 CG GLU 4 98 3.617 25.472 -2.005 0.00 0.00 4AKE +ATOM 1497 HG1 GLU 4 98 3.120 25.361 -2.989 0.00 0.00 4AKE +ATOM 1498 HG2 GLU 4 98 2.990 24.993 -1.230 0.00 0.00 4AKE +ATOM 1499 CD GLU 4 98 4.894 24.641 -2.079 0.00 0.00 4AKE +ATOM 1500 OE1 GLU 4 98 5.875 24.981 -1.379 0.00 0.00 4AKE +ATOM 1501 OE2 GLU 4 98 4.847 23.636 -2.838 0.00 0.00 4AKE +ATOM 1502 C GLU 4 98 1.599 27.665 -0.893 0.00 0.00 4AKE +ATOM 1503 O GLU 4 98 1.154 28.701 -1.379 0.00 0.00 4AKE +ATOM 1504 N ALA 4 99 0.773 26.630 -0.642 0.00 0.00 4AKE +ATOM 1505 HN ALA 4 99 1.149 25.784 -0.268 0.00 0.00 4AKE +ATOM 1506 CA ALA 4 99 -0.649 26.688 -0.915 0.00 0.00 4AKE +ATOM 1507 HA ALA 4 99 -0.788 27.207 -1.855 0.00 0.00 4AKE +ATOM 1508 CB ALA 4 99 -1.199 25.256 -1.071 0.00 0.00 4AKE +ATOM 1509 HB1 ALA 4 99 -1.119 24.704 -0.110 0.00 0.00 4AKE +ATOM 1510 HB2 ALA 4 99 -0.599 24.714 -1.832 0.00 0.00 4AKE +ATOM 1511 HB3 ALA 4 99 -2.262 25.278 -1.392 0.00 0.00 4AKE +ATOM 1512 C ALA 4 99 -1.464 27.470 0.124 0.00 0.00 4AKE +ATOM 1513 O ALA 4 99 -2.690 27.538 0.039 0.00 0.00 4AKE +ATOM 1514 N GLY 4 100 -0.810 28.098 1.126 0.00 0.00 4AKE +ATOM 1515 HN GLY 4 100 0.184 27.984 1.194 0.00 0.00 4AKE +ATOM 1516 CA GLY 4 100 -1.430 29.083 2.015 0.00 0.00 4AKE +ATOM 1517 HA1 GLY 4 100 -2.182 29.624 1.459 0.00 0.00 4AKE +ATOM 1518 HA2 GLY 4 100 -0.639 29.726 2.371 0.00 0.00 4AKE +ATOM 1519 C GLY 4 100 -2.109 28.502 3.227 0.00 0.00 4AKE +ATOM 1520 O GLY 4 100 -2.674 29.204 4.066 0.00 0.00 4AKE +ATOM 1521 N ILE 4 101 -2.085 27.173 3.364 0.00 0.00 4AKE +ATOM 1522 HN ILE 4 101 -1.552 26.634 2.709 0.00 0.00 4AKE +ATOM 1523 CA ILE 4 101 -2.828 26.455 4.378 0.00 0.00 4AKE +ATOM 1524 HA ILE 4 101 -3.741 26.995 4.588 0.00 0.00 4AKE +ATOM 1525 CB ILE 4 101 -3.206 25.053 3.906 0.00 0.00 4AKE +ATOM 1526 HB ILE 4 101 -2.265 24.463 3.795 0.00 0.00 4AKE +ATOM 1527 CG2 ILE 4 101 -4.118 24.379 4.950 0.00 0.00 4AKE +ATOM 1528 HG21 ILE 4 101 -5.064 24.951 5.053 0.00 0.00 4AKE +ATOM 1529 HG22 ILE 4 101 -3.628 24.309 5.943 0.00 0.00 4AKE +ATOM 1530 HG23 ILE 4 101 -4.377 23.349 4.623 0.00 0.00 4AKE +ATOM 1531 CG1 ILE 4 101 -3.919 25.046 2.530 0.00 0.00 4AKE +ATOM 1532 HG11 ILE 4 101 -3.609 25.911 1.903 0.00 0.00 4AKE +ATOM 1533 HG12 ILE 4 101 -5.017 25.141 2.682 0.00 0.00 4AKE +ATOM 1534 CD ILE 4 101 -3.612 23.765 1.746 0.00 0.00 4AKE +ATOM 1535 HD1 ILE 4 101 -3.918 22.865 2.320 0.00 0.00 4AKE +ATOM 1536 HD2 ILE 4 101 -2.520 23.700 1.545 0.00 0.00 4AKE +ATOM 1537 HD3 ILE 4 101 -4.148 23.767 0.772 0.00 0.00 4AKE +ATOM 1538 C ILE 4 101 -2.008 26.378 5.665 0.00 0.00 4AKE +ATOM 1539 O ILE 4 101 -1.077 25.590 5.807 0.00 0.00 4AKE +ATOM 1540 N ASN 4 102 -2.319 27.223 6.663 0.00 0.00 4AKE +ATOM 1541 HN ASN 4 102 -3.045 27.887 6.530 0.00 0.00 4AKE +ATOM 1542 CA ASN 4 102 -1.648 27.216 7.956 0.00 0.00 4AKE +ATOM 1543 HA ASN 4 102 -0.822 26.514 7.957 0.00 0.00 4AKE +ATOM 1544 CB ASN 4 102 -1.140 28.642 8.312 0.00 0.00 4AKE +ATOM 1545 HB1 ASN 4 102 -1.143 28.815 9.411 0.00 0.00 4AKE +ATOM 1546 HB2 ASN 4 102 -1.789 29.408 7.840 0.00 0.00 4AKE +ATOM 1547 CG ASN 4 102 0.299 28.892 7.849 0.00 0.00 4AKE +ATOM 1548 OD1 ASN 4 102 1.031 29.666 8.453 0.00 0.00 4AKE +ATOM 1549 ND2 ASN 4 102 0.738 28.237 6.750 0.00 0.00 4AKE +ATOM 1550 HD21 ASN 4 102 1.683 28.404 6.487 0.00 0.00 4AKE +ATOM 1551 HD22 ASN 4 102 0.147 27.599 6.265 0.00 0.00 4AKE +ATOM 1552 C ASN 4 102 -2.596 26.686 9.019 0.00 0.00 4AKE +ATOM 1553 O ASN 4 102 -3.814 26.825 8.896 0.00 0.00 4AKE +ATOM 1554 N VAL 4 103 -2.061 26.032 10.070 0.00 0.00 4AKE +ATOM 1555 HN VAL 4 103 -1.076 25.978 10.209 0.00 0.00 4AKE +ATOM 1556 CA VAL 4 103 -2.856 25.379 11.100 0.00 0.00 4AKE +ATOM 1557 HA VAL 4 103 -3.900 25.500 10.867 0.00 0.00 4AKE +ATOM 1558 CB VAL 4 103 -2.597 23.882 11.236 0.00 0.00 4AKE +ATOM 1559 HB VAL 4 103 -3.176 23.487 12.109 0.00 0.00 4AKE +ATOM 1560 CG1 VAL 4 103 -3.116 23.178 9.972 0.00 0.00 4AKE +ATOM 1561 HG11 VAL 4 103 -2.476 23.428 9.100 0.00 0.00 4AKE +ATOM 1562 HG12 VAL 4 103 -4.158 23.477 9.750 0.00 0.00 4AKE +ATOM 1563 HG13 VAL 4 103 -3.096 22.082 10.122 0.00 0.00 4AKE +ATOM 1564 CG2 VAL 4 103 -1.105 23.567 11.475 0.00 0.00 4AKE +ATOM 1565 HG21 VAL 4 103 -0.560 24.422 11.922 0.00 0.00 4AKE +ATOM 1566 HG22 VAL 4 103 -0.596 23.291 10.530 0.00 0.00 4AKE +ATOM 1567 HG23 VAL 4 103 -1.014 22.714 12.183 0.00 0.00 4AKE +ATOM 1568 C VAL 4 103 -2.687 25.995 12.469 0.00 0.00 4AKE +ATOM 1569 O VAL 4 103 -1.625 26.481 12.846 0.00 0.00 4AKE +ATOM 1570 N ASP 4 104 -3.762 25.934 13.268 0.00 0.00 4AKE +ATOM 1571 HN ASP 4 104 -4.609 25.500 12.977 0.00 0.00 4AKE +ATOM 1572 CA ASP 4 104 -3.821 26.479 14.599 0.00 0.00 4AKE +ATOM 1573 HA ASP 4 104 -3.236 27.391 14.640 0.00 0.00 4AKE +ATOM 1574 CB ASP 4 104 -5.305 26.784 14.958 0.00 0.00 4AKE +ATOM 1575 HB1 ASP 4 104 -5.347 27.391 15.885 0.00 0.00 4AKE +ATOM 1576 HB2 ASP 4 104 -5.857 25.836 15.120 0.00 0.00 4AKE +ATOM 1577 CG ASP 4 104 -6.013 27.554 13.852 0.00 0.00 4AKE +ATOM 1578 OD1 ASP 4 104 -5.648 28.711 13.559 0.00 0.00 4AKE +ATOM 1579 OD2 ASP 4 104 -6.962 26.975 13.250 0.00 0.00 4AKE +ATOM 1580 C ASP 4 104 -3.199 25.486 15.588 0.00 0.00 4AKE +ATOM 1581 O ASP 4 104 -2.482 25.866 16.509 0.00 0.00 4AKE +ATOM 1582 N TYR 4 105 -3.446 24.169 15.394 0.00 0.00 4AKE +ATOM 1583 HN TYR 4 105 -4.028 23.878 14.636 0.00 0.00 4AKE +ATOM 1584 CA TYR 4 105 -2.885 23.120 16.233 0.00 0.00 4AKE +ATOM 1585 HA TYR 4 105 -2.133 23.540 16.884 0.00 0.00 4AKE +ATOM 1586 CB TYR 4 105 -3.966 22.409 17.086 0.00 0.00 4AKE +ATOM 1587 HB1 TYR 4 105 -3.551 21.513 17.598 0.00 0.00 4AKE +ATOM 1588 HB2 TYR 4 105 -4.798 22.083 16.436 0.00 0.00 4AKE +ATOM 1589 CG TYR 4 105 -4.504 23.315 18.148 0.00 0.00 4AKE +ATOM 1590 CD1 TYR 4 105 -3.899 23.323 19.413 0.00 0.00 4AKE +ATOM 1591 HD1 TYR 4 105 -3.044 22.688 19.598 0.00 0.00 4AKE +ATOM 1592 CE1 TYR 4 105 -4.404 24.136 20.435 0.00 0.00 4AKE +ATOM 1593 HE1 TYR 4 105 -3.953 24.118 21.414 0.00 0.00 4AKE +ATOM 1594 CZ TYR 4 105 -5.506 24.960 20.192 0.00 0.00 4AKE +ATOM 1595 OH TYR 4 105 -6.013 25.737 21.251 0.00 0.00 4AKE +ATOM 1596 HH TYR 4 105 -6.250 25.116 21.959 0.00 0.00 4AKE +ATOM 1597 CD2 TYR 4 105 -5.620 24.136 17.913 0.00 0.00 4AKE +ATOM 1598 HD2 TYR 4 105 -6.095 24.122 16.943 0.00 0.00 4AKE +ATOM 1599 CE2 TYR 4 105 -6.113 24.967 18.930 0.00 0.00 4AKE +ATOM 1600 HE2 TYR 4 105 -6.976 25.591 18.751 0.00 0.00 4AKE +ATOM 1601 C TYR 4 105 -2.198 22.010 15.449 0.00 0.00 4AKE +ATOM 1602 O TYR 4 105 -2.620 21.593 14.371 0.00 0.00 4AKE +ATOM 1603 N VAL 4 106 -1.137 21.445 16.049 0.00 0.00 4AKE +ATOM 1604 HN VAL 4 106 -0.750 21.870 16.873 0.00 0.00 4AKE +ATOM 1605 CA VAL 4 106 -0.545 20.183 15.647 0.00 0.00 4AKE +ATOM 1606 HA VAL 4 106 -1.127 19.730 14.857 0.00 0.00 4AKE +ATOM 1607 CB VAL 4 106 0.901 20.325 15.192 0.00 0.00 4AKE +ATOM 1608 HB VAL 4 106 1.541 20.608 16.061 0.00 0.00 4AKE +ATOM 1609 CG1 VAL 4 106 1.398 18.993 14.598 0.00 0.00 4AKE +ATOM 1610 HG11 VAL 4 106 0.773 18.696 13.729 0.00 0.00 4AKE +ATOM 1611 HG12 VAL 4 106 1.379 18.177 15.352 0.00 0.00 4AKE +ATOM 1612 HG13 VAL 4 106 2.445 19.103 14.247 0.00 0.00 4AKE +ATOM 1613 CG2 VAL 4 106 0.989 21.445 14.142 0.00 0.00 4AKE +ATOM 1614 HG21 VAL 4 106 0.685 22.419 14.578 0.00 0.00 4AKE +ATOM 1615 HG22 VAL 4 106 0.330 21.226 13.277 0.00 0.00 4AKE +ATOM 1616 HG23 VAL 4 106 2.025 21.559 13.774 0.00 0.00 4AKE +ATOM 1617 C VAL 4 106 -0.600 19.274 16.858 0.00 0.00 4AKE +ATOM 1618 O VAL 4 106 -0.082 19.615 17.921 0.00 0.00 4AKE +ATOM 1619 N LEU 4 107 -1.270 18.111 16.748 0.00 0.00 4AKE +ATOM 1620 HN LEU 4 107 -1.695 17.837 15.881 0.00 0.00 4AKE +ATOM 1621 CA LEU 4 107 -1.450 17.215 17.878 0.00 0.00 4AKE +ATOM 1622 HA LEU 4 107 -0.990 17.634 18.759 0.00 0.00 4AKE +ATOM 1623 CB LEU 4 107 -2.949 17.008 18.204 0.00 0.00 4AKE +ATOM 1624 HB1 LEU 4 107 -3.053 16.318 19.071 0.00 0.00 4AKE +ATOM 1625 HB2 LEU 4 107 -3.437 16.533 17.326 0.00 0.00 4AKE +ATOM 1626 CG LEU 4 107 -3.692 18.323 18.527 0.00 0.00 4AKE +ATOM 1627 HG LEU 4 107 -3.488 19.050 17.705 0.00 0.00 4AKE +ATOM 1628 CD1 LEU 4 107 -5.205 18.101 18.569 0.00 0.00 4AKE +ATOM 1629 HD11 LEU 4 107 -5.480 17.568 19.495 0.00 0.00 4AKE +ATOM 1630 HD12 LEU 4 107 -5.543 17.504 17.697 0.00 0.00 4AKE +ATOM 1631 HD13 LEU 4 107 -5.736 19.074 18.557 0.00 0.00 4AKE +ATOM 1632 CD2 LEU 4 107 -3.225 18.952 19.848 0.00 0.00 4AKE +ATOM 1633 HD21 LEU 4 107 -2.143 19.196 19.806 0.00 0.00 4AKE +ATOM 1634 HD22 LEU 4 107 -3.398 18.253 20.694 0.00 0.00 4AKE +ATOM 1635 HD23 LEU 4 107 -3.786 19.890 20.049 0.00 0.00 4AKE +ATOM 1636 C LEU 4 107 -0.750 15.889 17.634 0.00 0.00 4AKE +ATOM 1637 O LEU 4 107 -1.104 15.117 16.739 0.00 0.00 4AKE +ATOM 1638 N GLU 4 108 0.287 15.608 18.439 0.00 0.00 4AKE +ATOM 1639 HN GLU 4 108 0.546 16.261 19.159 0.00 0.00 4AKE +ATOM 1640 CA GLU 4 108 1.113 14.422 18.347 0.00 0.00 4AKE +ATOM 1641 HA GLU 4 108 1.096 14.049 17.333 0.00 0.00 4AKE +ATOM 1642 CB GLU 4 108 2.565 14.764 18.743 0.00 0.00 4AKE +ATOM 1643 HB1 GLU 4 108 2.616 14.928 19.841 0.00 0.00 4AKE +ATOM 1644 HB2 GLU 4 108 2.836 15.734 18.270 0.00 0.00 4AKE +ATOM 1645 CG GLU 4 108 3.636 13.717 18.342 0.00 0.00 4AKE +ATOM 1646 HG1 GLU 4 108 3.857 13.804 17.259 0.00 0.00 4AKE +ATOM 1647 HG2 GLU 4 108 3.305 12.684 18.566 0.00 0.00 4AKE +ATOM 1648 CD GLU 4 108 4.938 13.954 19.104 0.00 0.00 4AKE +ATOM 1649 OE1 GLU 4 108 5.414 15.117 19.096 0.00 0.00 4AKE +ATOM 1650 OE2 GLU 4 108 5.467 12.999 19.717 0.00 0.00 4AKE +ATOM 1651 C GLU 4 108 0.598 13.336 19.274 0.00 0.00 4AKE +ATOM 1652 O GLU 4 108 0.401 13.554 20.467 0.00 0.00 4AKE +ATOM 1653 N PHE 4 109 0.333 12.130 18.749 0.00 0.00 4AKE +ATOM 1654 HN PHE 4 109 0.449 11.983 17.767 0.00 0.00 4AKE +ATOM 1655 CA PHE 4 109 -0.165 11.020 19.541 0.00 0.00 4AKE +ATOM 1656 HA PHE 4 109 -0.510 11.363 20.509 0.00 0.00 4AKE +ATOM 1657 CB PHE 4 109 -1.327 10.268 18.826 0.00 0.00 4AKE +ATOM 1658 HB1 PHE 4 109 -1.575 9.339 19.386 0.00 0.00 4AKE +ATOM 1659 HB2 PHE 4 109 -1.029 10.006 17.791 0.00 0.00 4AKE +ATOM 1660 CG PHE 4 109 -2.565 11.122 18.760 0.00 0.00 4AKE +ATOM 1661 CD1 PHE 4 109 -2.624 12.251 17.925 0.00 0.00 4AKE +ATOM 1662 HD1 PHE 4 109 -1.789 12.511 17.294 0.00 0.00 4AKE +ATOM 1663 CE1 PHE 4 109 -3.728 13.104 17.947 0.00 0.00 4AKE +ATOM 1664 HE1 PHE 4 109 -3.702 14.003 17.350 0.00 0.00 4AKE +ATOM 1665 CZ PHE 4 109 -4.818 12.816 18.771 0.00 0.00 4AKE +ATOM 1666 HZ PHE 4 109 -5.668 13.482 18.795 0.00 0.00 4AKE +ATOM 1667 CD2 PHE 4 109 -3.669 10.833 19.577 0.00 0.00 4AKE +ATOM 1668 HD2 PHE 4 109 -3.641 9.979 20.240 0.00 0.00 4AKE +ATOM 1669 CE2 PHE 4 109 -4.785 11.679 19.587 0.00 0.00 4AKE +ATOM 1670 HE2 PHE 4 109 -5.595 11.478 20.263 0.00 0.00 4AKE +ATOM 1671 C PHE 4 109 0.979 10.061 19.807 0.00 0.00 4AKE +ATOM 1672 O PHE 4 109 1.311 9.234 18.952 0.00 0.00 4AKE +ATOM 1673 N ASP 4 110 1.596 10.162 21.000 0.00 0.00 4AKE +ATOM 1674 HN ASP 4 110 1.279 10.810 21.698 0.00 0.00 4AKE +ATOM 1675 CA ASP 4 110 2.755 9.391 21.403 0.00 0.00 4AKE +ATOM 1676 HA ASP 4 110 3.407 9.272 20.546 0.00 0.00 4AKE +ATOM 1677 CB ASP 4 110 3.507 10.170 22.512 0.00 0.00 4AKE +ATOM 1678 HB1 ASP 4 110 2.925 10.198 23.453 0.00 0.00 4AKE +ATOM 1679 HB2 ASP 4 110 3.617 11.210 22.136 0.00 0.00 4AKE +ATOM 1680 CG ASP 4 110 4.923 9.680 22.805 0.00 0.00 4AKE +ATOM 1681 OD1 ASP 4 110 5.624 9.279 21.853 0.00 0.00 4AKE +ATOM 1682 OD2 ASP 4 110 5.386 9.864 23.967 0.00 0.00 4AKE +ATOM 1683 C ASP 4 110 2.310 8.017 21.870 0.00 0.00 4AKE +ATOM 1684 O ASP 4 110 1.513 7.865 22.797 0.00 0.00 4AKE +ATOM 1685 N VAL 4 111 2.763 6.970 21.169 0.00 0.00 4AKE +ATOM 1686 HN VAL 4 111 3.455 7.110 20.462 0.00 0.00 4AKE +ATOM 1687 CA VAL 4 111 2.450 5.595 21.487 0.00 0.00 4AKE +ATOM 1688 HA VAL 4 111 2.179 5.538 22.528 0.00 0.00 4AKE +ATOM 1689 CB VAL 4 111 1.322 5.006 20.630 0.00 0.00 4AKE +ATOM 1690 HB VAL 4 111 1.556 5.181 19.554 0.00 0.00 4AKE +ATOM 1691 CG1 VAL 4 111 1.153 3.491 20.874 0.00 0.00 4AKE +ATOM 1692 HG11 VAL 4 111 1.046 3.282 21.959 0.00 0.00 4AKE +ATOM 1693 HG12 VAL 4 111 2.037 2.932 20.496 0.00 0.00 4AKE +ATOM 1694 HG13 VAL 4 111 0.260 3.107 20.344 0.00 0.00 4AKE +ATOM 1695 CG2 VAL 4 111 0.009 5.711 20.994 0.00 0.00 4AKE +ATOM 1696 HG21 VAL 4 111 0.048 6.788 20.723 0.00 0.00 4AKE +ATOM 1697 HG22 VAL 4 111 -0.147 5.638 22.092 0.00 0.00 4AKE +ATOM 1698 HG23 VAL 4 111 -0.851 5.243 20.484 0.00 0.00 4AKE +ATOM 1699 C VAL 4 111 3.726 4.822 21.224 0.00 0.00 4AKE +ATOM 1700 O VAL 4 111 4.275 5.002 20.137 0.00 0.00 4AKE +ATOM 1701 N PRO 4 112 4.234 3.978 22.117 0.00 0.00 4AKE +ATOM 1702 CD PRO 4 112 3.819 3.897 23.516 0.00 0.00 4AKE +ATOM 1703 HD1 PRO 4 112 2.716 3.884 23.615 0.00 0.00 4AKE +ATOM 1704 HD2 PRO 4 112 4.251 4.762 24.071 0.00 0.00 4AKE +ATOM 1705 CA PRO 4 112 5.399 3.144 21.838 0.00 0.00 4AKE +ATOM 1706 HA PRO 4 112 6.199 3.763 21.457 0.00 0.00 4AKE +ATOM 1707 CB PRO 4 112 5.728 2.531 23.218 0.00 0.00 4AKE +ATOM 1708 HB1 PRO 4 112 6.487 3.166 23.724 0.00 0.00 4AKE +ATOM 1709 HB2 PRO 4 112 6.126 1.499 23.150 0.00 0.00 4AKE +ATOM 1710 CG PRO 4 112 4.414 2.586 23.998 0.00 0.00 4AKE +ATOM 1711 HG1 PRO 4 112 3.764 1.748 23.663 0.00 0.00 4AKE +ATOM 1712 HG2 PRO 4 112 4.552 2.542 25.096 0.00 0.00 4AKE +ATOM 1713 C PRO 4 112 5.126 2.066 20.790 0.00 0.00 4AKE +ATOM 1714 O PRO 4 112 4.028 1.495 20.756 0.00 0.00 4AKE +ATOM 1715 N ASP 4 113 6.132 1.774 19.944 0.00 0.00 4AKE +ATOM 1716 HN ASP 4 113 6.973 2.309 19.974 0.00 0.00 4AKE +ATOM 1717 CA ASP 4 113 6.161 0.796 18.871 0.00 0.00 4AKE +ATOM 1718 HA ASP 4 113 5.553 1.175 18.062 0.00 0.00 4AKE +ATOM 1719 CB ASP 4 113 7.621 0.623 18.387 0.00 0.00 4AKE +ATOM 1720 HB1 ASP 4 113 7.751 -0.334 17.842 0.00 0.00 4AKE +ATOM 1721 HB2 ASP 4 113 8.318 0.632 19.250 0.00 0.00 4AKE +ATOM 1722 CG ASP 4 113 8.048 1.714 17.421 0.00 0.00 4AKE +ATOM 1723 OD1 ASP 4 113 7.313 2.722 17.255 0.00 0.00 4AKE +ATOM 1724 OD2 ASP 4 113 9.134 1.516 16.823 0.00 0.00 4AKE +ATOM 1725 C ASP 4 113 5.605 -0.581 19.226 0.00 0.00 4AKE +ATOM 1726 O ASP 4 113 4.849 -1.194 18.464 0.00 0.00 4AKE +ATOM 1727 N GLU 4 114 5.930 -1.100 20.426 0.00 0.00 4AKE +ATOM 1728 HN GLU 4 114 6.560 -0.590 21.043 0.00 0.00 4AKE +ATOM 1729 CA GLU 4 114 5.510 -2.390 20.938 0.00 0.00 4AKE +ATOM 1730 HA GLU 4 114 5.936 -3.146 20.296 0.00 0.00 4AKE +ATOM 1731 CB GLU 4 114 6.040 -2.595 22.383 0.00 0.00 4AKE +ATOM 1732 HB1 GLU 4 114 5.670 -3.574 22.760 0.00 0.00 4AKE +ATOM 1733 HB2 GLU 4 114 5.633 -1.798 23.046 0.00 0.00 4AKE +ATOM 1734 CG GLU 4 114 7.589 -2.613 22.519 0.00 0.00 4AKE +ATOM 1735 HG1 GLU 4 114 8.054 -3.158 21.675 0.00 0.00 4AKE +ATOM 1736 HG2 GLU 4 114 7.867 -3.124 23.464 0.00 0.00 4AKE +ATOM 1737 CD GLU 4 114 8.254 -1.239 22.600 0.00 0.00 4AKE +ATOM 1738 OE1 GLU 4 114 7.539 -0.217 22.458 0.00 0.00 4AKE +ATOM 1739 OE2 GLU 4 114 9.487 -1.221 22.834 0.00 0.00 4AKE +ATOM 1740 C GLU 4 114 3.997 -2.600 20.939 0.00 0.00 4AKE +ATOM 1741 O GLU 4 114 3.489 -3.705 20.757 0.00 0.00 4AKE +ATOM 1742 N LEU 4 115 3.221 -1.515 21.117 0.00 0.00 4AKE +ATOM 1743 HN LEU 4 115 3.672 -0.622 21.204 0.00 0.00 4AKE +ATOM 1744 CA LEU 4 115 1.772 -1.551 21.171 0.00 0.00 4AKE +ATOM 1745 HA LEU 4 115 1.453 -2.457 21.669 0.00 0.00 4AKE +ATOM 1746 CB LEU 4 115 1.244 -0.313 21.949 0.00 0.00 4AKE +ATOM 1747 HB1 LEU 4 115 0.226 -0.042 21.594 0.00 0.00 4AKE +ATOM 1748 HB2 LEU 4 115 1.911 0.547 21.717 0.00 0.00 4AKE +ATOM 1749 CG LEU 4 115 1.146 -0.471 23.483 0.00 0.00 4AKE +ATOM 1750 HG LEU 4 115 0.346 -1.219 23.702 0.00 0.00 4AKE +ATOM 1751 CD1 LEU 4 115 2.437 -0.977 24.145 0.00 0.00 4AKE +ATOM 1752 HD11 LEU 4 115 3.303 -0.348 23.850 0.00 0.00 4AKE +ATOM 1753 HD12 LEU 4 115 2.655 -2.023 23.839 0.00 0.00 4AKE +ATOM 1754 HD13 LEU 4 115 2.347 -0.954 25.251 0.00 0.00 4AKE +ATOM 1755 CD2 LEU 4 115 0.732 0.874 24.098 0.00 0.00 4AKE +ATOM 1756 HD21 LEU 4 115 -0.228 1.226 23.671 0.00 0.00 4AKE +ATOM 1757 HD22 LEU 4 115 1.511 1.636 23.882 0.00 0.00 4AKE +ATOM 1758 HD23 LEU 4 115 0.630 0.786 25.201 0.00 0.00 4AKE +ATOM 1759 C LEU 4 115 1.119 -1.564 19.790 0.00 0.00 4AKE +ATOM 1760 O LEU 4 115 -0.084 -1.799 19.663 0.00 0.00 4AKE +ATOM 1761 N ILE 4 116 1.866 -1.283 18.707 0.00 0.00 4AKE +ATOM 1762 HN ILE 4 116 2.859 -1.142 18.802 0.00 0.00 4AKE +ATOM 1763 CA ILE 4 116 1.286 -1.028 17.397 0.00 0.00 4AKE +ATOM 1764 HA ILE 4 116 0.467 -0.339 17.538 0.00 0.00 4AKE +ATOM 1765 CB ILE 4 116 2.287 -0.362 16.460 0.00 0.00 4AKE +ATOM 1766 HB ILE 4 116 3.190 -1.015 16.370 0.00 0.00 4AKE +ATOM 1767 CG2 ILE 4 116 1.679 -0.206 15.051 0.00 0.00 4AKE +ATOM 1768 HG21 ILE 4 116 0.650 0.197 15.135 0.00 0.00 4AKE +ATOM 1769 HG22 ILE 4 116 1.628 -1.181 14.532 0.00 0.00 4AKE +ATOM 1770 HG23 ILE 4 116 2.296 0.488 14.442 0.00 0.00 4AKE +ATOM 1771 CG1 ILE 4 116 2.784 1.003 17.006 0.00 0.00 4AKE +ATOM 1772 HG11 ILE 4 116 3.431 1.469 16.227 0.00 0.00 4AKE +ATOM 1773 HG12 ILE 4 116 3.446 0.823 17.883 0.00 0.00 4AKE +ATOM 1774 CD ILE 4 116 1.712 2.015 17.431 0.00 0.00 4AKE +ATOM 1775 HD1 ILE 4 116 1.365 1.783 18.460 0.00 0.00 4AKE +ATOM 1776 HD2 ILE 4 116 0.849 2.004 16.740 0.00 0.00 4AKE +ATOM 1777 HD3 ILE 4 116 2.160 3.034 17.445 0.00 0.00 4AKE +ATOM 1778 C ILE 4 116 0.655 -2.245 16.727 0.00 0.00 4AKE +ATOM 1779 O ILE 4 116 -0.462 -2.164 16.209 0.00 0.00 4AKE +ATOM 1780 N VAL 4 117 1.336 -3.411 16.714 0.00 0.00 4AKE +ATOM 1781 HN VAL 4 117 2.219 -3.458 17.175 0.00 0.00 4AKE +ATOM 1782 CA VAL 4 117 0.853 -4.618 16.042 0.00 0.00 4AKE +ATOM 1783 HA VAL 4 117 0.654 -4.350 15.014 0.00 0.00 4AKE +ATOM 1784 CB VAL 4 117 1.892 -5.740 16.014 0.00 0.00 4AKE +ATOM 1785 HB VAL 4 117 2.191 -6.001 17.057 0.00 0.00 4AKE +ATOM 1786 CG1 VAL 4 117 1.329 -7.003 15.325 0.00 0.00 4AKE +ATOM 1787 HG11 VAL 4 117 0.939 -6.764 14.315 0.00 0.00 4AKE +ATOM 1788 HG12 VAL 4 117 0.509 -7.461 15.919 0.00 0.00 4AKE +ATOM 1789 HG13 VAL 4 117 2.120 -7.776 15.218 0.00 0.00 4AKE +ATOM 1790 CG2 VAL 4 117 3.135 -5.253 15.238 0.00 0.00 4AKE +ATOM 1791 HG21 VAL 4 117 3.600 -4.370 15.724 0.00 0.00 4AKE +ATOM 1792 HG22 VAL 4 117 2.857 -4.984 14.196 0.00 0.00 4AKE +ATOM 1793 HG23 VAL 4 117 3.888 -6.066 15.197 0.00 0.00 4AKE +ATOM 1794 C VAL 4 117 -0.486 -5.102 16.592 0.00 0.00 4AKE +ATOM 1795 O VAL 4 117 -1.471 -5.149 15.853 0.00 0.00 4AKE +ATOM 1796 N ASP 4 118 -0.586 -5.402 17.908 0.00 0.00 4AKE +ATOM 1797 HN ASP 4 118 0.216 -5.400 18.500 0.00 0.00 4AKE +ATOM 1798 CA ASP 4 118 -1.824 -5.834 18.541 0.00 0.00 4AKE +ATOM 1799 HA ASP 4 118 -2.144 -6.726 18.022 0.00 0.00 4AKE +ATOM 1800 CB ASP 4 118 -1.627 -6.137 20.048 0.00 0.00 4AKE +ATOM 1801 HB1 ASP 4 118 -2.568 -5.973 20.614 0.00 0.00 4AKE +ATOM 1802 HB2 ASP 4 118 -0.832 -5.509 20.493 0.00 0.00 4AKE +ATOM 1803 CG ASP 4 118 -1.337 -7.604 20.293 0.00 0.00 4AKE +ATOM 1804 OD1 ASP 4 118 -2.060 -8.444 19.696 0.00 0.00 4AKE +ATOM 1805 OD2 ASP 4 118 -0.536 -7.876 21.214 0.00 0.00 4AKE +ATOM 1806 C ASP 4 118 -2.992 -4.857 18.411 0.00 0.00 4AKE +ATOM 1807 O ASP 4 118 -4.146 -5.274 18.320 0.00 0.00 4AKE +ATOM 1808 N ARG 4 119 -2.717 -3.534 18.377 0.00 0.00 4AKE +ATOM 1809 HN ARG 4 119 -1.770 -3.233 18.475 0.00 0.00 4AKE +ATOM 1810 CA ARG 4 119 -3.721 -2.515 18.114 0.00 0.00 4AKE +ATOM 1811 HA ARG 4 119 -4.544 -2.657 18.794 0.00 0.00 4AKE +ATOM 1812 CB ARG 4 119 -3.148 -1.091 18.291 0.00 0.00 4AKE +ATOM 1813 HB1 ARG 4 119 -3.779 -0.363 17.728 0.00 0.00 4AKE +ATOM 1814 HB2 ARG 4 119 -2.124 -1.056 17.855 0.00 0.00 4AKE +ATOM 1815 CG ARG 4 119 -3.118 -0.596 19.744 0.00 0.00 4AKE +ATOM 1816 HG1 ARG 4 119 -2.376 -1.186 20.325 0.00 0.00 4AKE +ATOM 1817 HG2 ARG 4 119 -4.122 -0.760 20.197 0.00 0.00 4AKE +ATOM 1818 CD ARG 4 119 -2.772 0.891 19.777 0.00 0.00 4AKE +ATOM 1819 HD1 ARG 4 119 -3.516 1.443 19.154 0.00 0.00 4AKE +ATOM 1820 HD2 ARG 4 119 -1.745 1.068 19.382 0.00 0.00 4AKE +ATOM 1821 NE ARG 4 119 -2.861 1.348 21.194 0.00 0.00 4AKE +ATOM 1822 HE ARG 4 119 -2.769 0.686 21.927 0.00 0.00 4AKE +ATOM 1823 CZ ARG 4 119 -2.984 2.631 21.551 0.00 0.00 4AKE +ATOM 1824 NH1 ARG 4 119 -3.029 3.612 20.656 0.00 0.00 4AKE +ATOM 1825 HH11 ARG 4 119 -2.911 3.396 19.695 0.00 0.00 4AKE +ATOM 1826 HH12 ARG 4 119 -3.062 4.549 20.995 0.00 0.00 4AKE +ATOM 1827 NH2 ARG 4 119 -3.062 2.947 22.836 0.00 0.00 4AKE +ATOM 1828 HH21 ARG 4 119 -3.049 2.269 23.552 0.00 0.00 4AKE +ATOM 1829 HH22 ARG 4 119 -3.053 3.934 23.082 0.00 0.00 4AKE +ATOM 1830 C ARG 4 119 -4.285 -2.564 16.702 0.00 0.00 4AKE +ATOM 1831 O ARG 4 119 -5.451 -2.270 16.445 0.00 0.00 4AKE +ATOM 1832 N ILE 4 120 -3.447 -2.869 15.710 0.00 0.00 4AKE +ATOM 1833 HN ILE 4 120 -2.488 -3.089 15.904 0.00 0.00 4AKE +ATOM 1834 CA ILE 4 120 -3.888 -2.893 14.334 0.00 0.00 4AKE +ATOM 1835 HA ILE 4 120 -4.694 -2.183 14.214 0.00 0.00 4AKE +ATOM 1836 CB ILE 4 120 -2.792 -2.376 13.409 0.00 0.00 4AKE +ATOM 1837 HB ILE 4 120 -1.819 -2.846 13.682 0.00 0.00 4AKE +ATOM 1838 CG2 ILE 4 120 -3.147 -2.732 11.959 0.00 0.00 4AKE +ATOM 1839 HG21 ILE 4 120 -4.184 -2.414 11.729 0.00 0.00 4AKE +ATOM 1840 HG22 ILE 4 120 -3.076 -3.831 11.798 0.00 0.00 4AKE +ATOM 1841 HG23 ILE 4 120 -2.466 -2.253 11.239 0.00 0.00 4AKE +ATOM 1842 CG1 ILE 4 120 -2.692 -0.839 13.625 0.00 0.00 4AKE +ATOM 1843 HG11 ILE 4 120 -2.394 -0.658 14.685 0.00 0.00 4AKE +ATOM 1844 HG12 ILE 4 120 -3.707 -0.405 13.486 0.00 0.00 4AKE +ATOM 1845 CD ILE 4 120 -1.702 -0.107 12.712 0.00 0.00 4AKE +ATOM 1846 HD1 ILE 4 120 -1.972 -0.233 11.649 0.00 0.00 4AKE +ATOM 1847 HD2 ILE 4 120 -0.673 -0.495 12.884 0.00 0.00 4AKE +ATOM 1848 HD3 ILE 4 120 -1.702 0.973 12.950 0.00 0.00 4AKE +ATOM 1849 C ILE 4 120 -4.551 -4.219 13.963 0.00 0.00 4AKE +ATOM 1850 O ILE 4 120 -5.551 -4.229 13.248 0.00 0.00 4AKE +ATOM 1851 N VAL 4 121 -4.103 -5.379 14.481 0.00 0.00 4AKE +ATOM 1852 HN VAL 4 121 -3.282 -5.403 15.060 0.00 0.00 4AKE +ATOM 1853 CA VAL 4 121 -4.759 -6.658 14.185 0.00 0.00 4AKE +ATOM 1854 HA VAL 4 121 -4.890 -6.704 13.112 0.00 0.00 4AKE +ATOM 1855 CB VAL 4 121 -3.901 -7.865 14.570 0.00 0.00 4AKE +ATOM 1856 HB VAL 4 121 -4.384 -8.796 14.190 0.00 0.00 4AKE +ATOM 1857 CG1 VAL 4 121 -2.524 -7.751 13.884 0.00 0.00 4AKE +ATOM 1858 HG11 VAL 4 121 -1.962 -6.868 14.247 0.00 0.00 4AKE +ATOM 1859 HG12 VAL 4 121 -2.640 -7.671 12.784 0.00 0.00 4AKE +ATOM 1860 HG13 VAL 4 121 -1.911 -8.650 14.117 0.00 0.00 4AKE +ATOM 1861 CG2 VAL 4 121 -3.753 -7.991 16.098 0.00 0.00 4AKE +ATOM 1862 HG21 VAL 4 121 -4.656 -8.445 16.554 0.00 0.00 4AKE +ATOM 1863 HG22 VAL 4 121 -3.590 -6.997 16.557 0.00 0.00 4AKE +ATOM 1864 HG23 VAL 4 121 -2.879 -8.628 16.356 0.00 0.00 4AKE +ATOM 1865 C VAL 4 121 -6.171 -6.787 14.785 0.00 0.00 4AKE +ATOM 1866 O VAL 4 121 -7.070 -7.455 14.257 0.00 0.00 4AKE +ATOM 1867 N GLY 4 122 -6.445 -6.097 15.914 0.00 0.00 4AKE +ATOM 1868 HN GLY 4 122 -5.720 -5.559 16.355 0.00 0.00 4AKE +ATOM 1869 CA GLY 4 122 -7.763 -6.094 16.538 0.00 0.00 4AKE +ATOM 1870 HA1 GLY 4 122 -7.620 -5.854 17.577 0.00 0.00 4AKE +ATOM 1871 HA2 GLY 4 122 -8.231 -7.057 16.395 0.00 0.00 4AKE +ATOM 1872 C GLY 4 122 -8.703 -5.059 15.985 0.00 0.00 4AKE +ATOM 1873 O GLY 4 122 -9.863 -4.993 16.396 0.00 0.00 4AKE +ATOM 1874 N ARG 4 123 -8.236 -4.240 15.029 0.00 0.00 4AKE +ATOM 1875 HN ARG 4 123 -7.298 -4.352 14.694 0.00 0.00 4AKE +ATOM 1876 CA ARG 4 123 -8.976 -3.141 14.449 0.00 0.00 4AKE +ATOM 1877 HA ARG 4 123 -9.418 -2.583 15.262 0.00 0.00 4AKE +ATOM 1878 CB ARG 4 123 -8.014 -2.196 13.688 0.00 0.00 4AKE +ATOM 1879 HB1 ARG 4 123 -7.459 -2.773 12.914 0.00 0.00 4AKE +ATOM 1880 HB2 ARG 4 123 -7.266 -1.828 14.426 0.00 0.00 4AKE +ATOM 1881 CG ARG 4 123 -8.707 -1.001 13.012 0.00 0.00 4AKE +ATOM 1882 HG1 ARG 4 123 -9.517 -0.658 13.699 0.00 0.00 4AKE +ATOM 1883 HG2 ARG 4 123 -9.190 -1.323 12.063 0.00 0.00 4AKE +ATOM 1884 CD ARG 4 123 -7.799 0.200 12.762 0.00 0.00 4AKE +ATOM 1885 HD1 ARG 4 123 -7.280 0.466 13.713 0.00 0.00 4AKE +ATOM 1886 HD2 ARG 4 123 -8.407 1.061 12.405 0.00 0.00 4AKE +ATOM 1887 NE ARG 4 123 -6.800 -0.132 11.705 0.00 0.00 4AKE +ATOM 1888 HE ARG 4 123 -6.821 -1.022 11.192 0.00 0.00 4AKE +ATOM 1889 CZ ARG 4 123 -5.766 0.648 11.400 0.00 0.00 4AKE +ATOM 1890 NH1 ARG 4 123 -5.615 1.837 11.970 0.00 0.00 4AKE +ATOM 1891 HH11 ARG 4 123 -6.306 2.066 12.643 0.00 0.00 4AKE +ATOM 1892 HH12 ARG 4 123 -4.751 2.291 11.875 0.00 0.00 4AKE +ATOM 1893 NH2 ARG 4 123 -4.883 0.242 10.504 0.00 0.00 4AKE +ATOM 1894 HH21 ARG 4 123 -4.059 0.707 10.276 0.00 0.00 4AKE +ATOM 1895 HH22 ARG 4 123 -5.053 -0.683 10.074 0.00 0.00 4AKE +ATOM 1896 C ARG 4 123 -10.113 -3.571 13.534 0.00 0.00 4AKE +ATOM 1897 O ARG 4 123 -9.985 -4.453 12.681 0.00 0.00 4AKE +ATOM 1898 N ARG 4 124 -11.293 -2.962 13.703 0.00 0.00 4AKE +ATOM 1899 HN ARG 4 124 -11.403 -2.264 14.420 0.00 0.00 4AKE +ATOM 1900 CA ARG 4 124 -12.425 -3.167 12.829 0.00 0.00 4AKE +ATOM 1901 HA ARG 4 124 -12.121 -3.689 11.932 0.00 0.00 4AKE +ATOM 1902 CB ARG 4 124 -13.556 -3.947 13.545 0.00 0.00 4AKE +ATOM 1903 HB1 ARG 4 124 -14.423 -4.056 12.858 0.00 0.00 4AKE +ATOM 1904 HB2 ARG 4 124 -13.895 -3.354 14.426 0.00 0.00 4AKE +ATOM 1905 CG ARG 4 124 -13.125 -5.348 14.032 0.00 0.00 4AKE +ATOM 1906 HG1 ARG 4 124 -13.962 -5.795 14.615 0.00 0.00 4AKE +ATOM 1907 HG2 ARG 4 124 -12.261 -5.232 14.725 0.00 0.00 4AKE +ATOM 1908 CD ARG 4 124 -12.740 -6.309 12.901 0.00 0.00 4AKE +ATOM 1909 HD1 ARG 4 124 -11.973 -5.873 12.225 0.00 0.00 4AKE +ATOM 1910 HD2 ARG 4 124 -13.639 -6.547 12.284 0.00 0.00 4AKE +ATOM 1911 NE ARG 4 124 -12.228 -7.573 13.536 0.00 0.00 4AKE +ATOM 1912 HE ARG 4 124 -12.897 -8.263 13.795 0.00 0.00 4AKE +ATOM 1913 CZ ARG 4 124 -10.938 -7.878 13.737 0.00 0.00 4AKE +ATOM 1914 NH1 ARG 4 124 -9.932 -7.069 13.434 0.00 0.00 4AKE +ATOM 1915 HH11 ARG 4 124 -10.103 -6.138 13.091 0.00 0.00 4AKE +ATOM 1916 HH12 ARG 4 124 -8.978 -7.320 13.617 0.00 0.00 4AKE +ATOM 1917 NH2 ARG 4 124 -10.634 -9.063 14.258 0.00 0.00 4AKE +ATOM 1918 HH21 ARG 4 124 -9.673 -9.308 14.291 0.00 0.00 4AKE +ATOM 1919 HH22 ARG 4 124 -11.356 -9.726 14.411 0.00 0.00 4AKE +ATOM 1920 C ARG 4 124 -12.904 -1.810 12.376 0.00 0.00 4AKE +ATOM 1921 O ARG 4 124 -12.861 -0.846 13.137 0.00 0.00 4AKE +ATOM 1922 N VAL 4 125 -13.323 -1.695 11.106 0.00 0.00 4AKE +ATOM 1923 HN VAL 4 125 -13.358 -2.492 10.496 0.00 0.00 4AKE +ATOM 1924 CA VAL 4 125 -13.754 -0.435 10.531 0.00 0.00 4AKE +ATOM 1925 HA VAL 4 125 -13.739 0.333 11.290 0.00 0.00 4AKE +ATOM 1926 CB VAL 4 125 -12.873 0.062 9.377 0.00 0.00 4AKE +ATOM 1927 HB VAL 4 125 -13.320 1.004 8.971 0.00 0.00 4AKE +ATOM 1928 CG1 VAL 4 125 -11.479 0.416 9.927 0.00 0.00 4AKE +ATOM 1929 HG11 VAL 4 125 -10.957 -0.498 10.282 0.00 0.00 4AKE +ATOM 1930 HG12 VAL 4 125 -11.577 1.125 10.779 0.00 0.00 4AKE +ATOM 1931 HG13 VAL 4 125 -10.872 0.901 9.137 0.00 0.00 4AKE +ATOM 1932 CG2 VAL 4 125 -12.765 -0.969 8.234 0.00 0.00 4AKE +ATOM 1933 HG21 VAL 4 125 -13.764 -1.225 7.823 0.00 0.00 4AKE +ATOM 1934 HG22 VAL 4 125 -12.292 -1.907 8.594 0.00 0.00 4AKE +ATOM 1935 HG23 VAL 4 125 -12.153 -0.562 7.406 0.00 0.00 4AKE +ATOM 1936 C VAL 4 125 -15.185 -0.515 10.045 0.00 0.00 4AKE +ATOM 1937 O VAL 4 125 -15.619 -1.475 9.409 0.00 0.00 4AKE +ATOM 1938 N HSD 4 126 -15.948 0.562 10.284 0.00 0.00 4AKE +ATOM 1939 HN HSD 4 126 -15.618 1.292 10.897 0.00 0.00 4AKE +ATOM 1940 CA HSD 4 126 -17.159 0.836 9.547 0.00 0.00 4AKE +ATOM 1941 HA HSD 4 126 -17.660 -0.093 9.309 0.00 0.00 4AKE +ATOM 1942 CB HSD 4 126 -18.141 1.721 10.330 0.00 0.00 4AKE +ATOM 1943 HB1 HSD 4 126 -17.693 2.719 10.510 0.00 0.00 4AKE +ATOM 1944 HB2 HSD 4 126 -18.356 1.264 11.320 0.00 0.00 4AKE +ATOM 1945 ND1 HSD 4 126 -19.981 3.071 9.217 0.00 0.00 4AKE +ATOM 1946 HD1 HSD 4 126 -19.556 3.970 9.365 0.00 0.00 4AKE +ATOM 1947 CG HSD 4 126 -19.440 1.867 9.604 0.00 0.00 4AKE +ATOM 1948 CE1 HSD 4 126 -21.123 2.797 8.553 0.00 0.00 4AKE +ATOM 1949 HE1 HSD 4 126 -21.808 3.544 8.135 0.00 0.00 4AKE +ATOM 1950 NE2 HSD 4 126 -21.329 1.510 8.472 0.00 0.00 4AKE +ATOM 1951 CD2 HSD 4 126 -20.286 0.912 9.143 0.00 0.00 4AKE +ATOM 1952 HD2 HSD 4 126 -20.238 -0.167 9.202 0.00 0.00 4AKE +ATOM 1953 C HSD 4 126 -16.768 1.528 8.251 0.00 0.00 4AKE +ATOM 1954 O HSD 4 126 -16.617 2.743 8.161 0.00 0.00 4AKE +ATOM 1955 N ALA 4 127 -16.535 0.731 7.196 0.00 0.00 4AKE +ATOM 1956 HN ALA 4 127 -16.674 -0.248 7.308 0.00 0.00 4AKE +ATOM 1957 CA ALA 4 127 -16.014 1.196 5.926 0.00 0.00 4AKE +ATOM 1958 HA ALA 4 127 -15.042 1.620 6.144 0.00 0.00 4AKE +ATOM 1959 CB ALA 4 127 -15.809 -0.012 4.987 0.00 0.00 4AKE +ATOM 1960 HB1 ALA 4 127 -16.787 -0.482 4.747 0.00 0.00 4AKE +ATOM 1961 HB2 ALA 4 127 -15.171 -0.774 5.482 0.00 0.00 4AKE +ATOM 1962 HB3 ALA 4 127 -15.323 0.307 4.043 0.00 0.00 4AKE +ATOM 1963 C ALA 4 127 -16.771 2.308 5.176 0.00 0.00 4AKE +ATOM 1964 O ALA 4 127 -16.097 3.002 4.406 0.00 0.00 4AKE +ATOM 1965 N PRO 4 128 -18.082 2.534 5.302 0.00 0.00 4AKE +ATOM 1966 CD PRO 4 128 -19.064 1.484 5.611 0.00 0.00 4AKE +ATOM 1967 HD1 PRO 4 128 -19.293 1.517 6.700 0.00 0.00 4AKE +ATOM 1968 HD2 PRO 4 128 -18.717 0.466 5.332 0.00 0.00 4AKE +ATOM 1969 CA PRO 4 128 -18.733 3.714 4.732 0.00 0.00 4AKE +ATOM 1970 HA PRO 4 128 -18.425 3.814 3.702 0.00 0.00 4AKE +ATOM 1971 CB PRO 4 128 -20.232 3.399 4.876 0.00 0.00 4AKE +ATOM 1972 HB1 PRO 4 128 -20.848 3.886 4.093 0.00 0.00 4AKE +ATOM 1973 HB2 PRO 4 128 -20.613 3.709 5.877 0.00 0.00 4AKE +ATOM 1974 CG PRO 4 128 -20.302 1.875 4.819 0.00 0.00 4AKE +ATOM 1975 HG1 PRO 4 128 -21.236 1.475 5.278 0.00 0.00 4AKE +ATOM 1976 HG2 PRO 4 128 -20.225 1.520 3.770 0.00 0.00 4AKE +ATOM 1977 C PRO 4 128 -18.421 5.032 5.417 0.00 0.00 4AKE +ATOM 1978 O PRO 4 128 -18.561 6.067 4.773 0.00 0.00 4AKE +ATOM 1979 N SER 4 129 -18.043 5.049 6.711 0.00 0.00 4AKE +ATOM 1980 HN SER 4 129 -17.956 4.196 7.225 0.00 0.00 4AKE +ATOM 1981 CA SER 4 129 -17.838 6.305 7.435 0.00 0.00 4AKE +ATOM 1982 HA SER 4 129 -18.005 7.146 6.776 0.00 0.00 4AKE +ATOM 1983 CB SER 4 129 -18.798 6.471 8.646 0.00 0.00 4AKE +ATOM 1984 HB1 SER 4 129 -19.842 6.382 8.267 0.00 0.00 4AKE +ATOM 1985 HB2 SER 4 129 -18.669 7.492 9.075 0.00 0.00 4AKE +ATOM 1986 OG SER 4 129 -18.571 5.486 9.662 0.00 0.00 4AKE +ATOM 1987 HG1 SER 4 129 -19.115 5.712 10.430 0.00 0.00 4AKE +ATOM 1988 C SER 4 129 -16.432 6.488 7.950 0.00 0.00 4AKE +ATOM 1989 O SER 4 129 -16.066 7.582 8.364 0.00 0.00 4AKE +ATOM 1990 N GLY 4 130 -15.628 5.410 7.984 0.00 0.00 4AKE +ATOM 1991 HN GLY 4 130 -15.984 4.526 7.684 0.00 0.00 4AKE +ATOM 1992 CA GLY 4 130 -14.277 5.435 8.530 0.00 0.00 4AKE +ATOM 1993 HA1 GLY 4 130 -13.833 6.412 8.385 0.00 0.00 4AKE +ATOM 1994 HA2 GLY 4 130 -13.715 4.657 8.039 0.00 0.00 4AKE +ATOM 1995 C GLY 4 130 -14.226 5.129 10.002 0.00 0.00 4AKE +ATOM 1996 O GLY 4 130 -13.144 5.018 10.569 0.00 0.00 4AKE +ATOM 1997 N ARG 4 131 -15.393 4.947 10.668 0.00 0.00 4AKE +ATOM 1998 HN ARG 4 131 -16.252 5.014 10.168 0.00 0.00 4AKE +ATOM 1999 CA ARG 4 131 -15.440 4.709 12.105 0.00 0.00 4AKE +ATOM 2000 HA ARG 4 131 -14.932 5.543 12.558 0.00 0.00 4AKE +ATOM 2001 CB ARG 4 131 -16.867 4.636 12.705 0.00 0.00 4AKE +ATOM 2002 HB1 ARG 4 131 -16.854 4.032 13.646 0.00 0.00 4AKE +ATOM 2003 HB2 ARG 4 131 -17.537 4.106 11.999 0.00 0.00 4AKE +ATOM 2004 CG ARG 4 131 -17.461 6.002 13.092 0.00 0.00 4AKE +ATOM 2005 HG1 ARG 4 131 -17.572 6.633 12.186 0.00 0.00 4AKE +ATOM 2006 HG2 ARG 4 131 -16.734 6.508 13.768 0.00 0.00 4AKE +ATOM 2007 CD ARG 4 131 -18.787 5.867 13.850 0.00 0.00 4AKE +ATOM 2008 HD1 ARG 4 131 -19.148 6.840 14.248 0.00 0.00 4AKE +ATOM 2009 HD2 ARG 4 131 -18.663 5.166 14.711 0.00 0.00 4AKE +ATOM 2010 NE ARG 4 131 -19.781 5.269 12.905 0.00 0.00 4AKE +ATOM 2011 HE ARG 4 131 -19.918 4.249 12.932 0.00 0.00 4AKE +ATOM 2012 CZ ARG 4 131 -20.570 5.935 12.059 0.00 0.00 4AKE +ATOM 2013 NH1 ARG 4 131 -20.512 7.255 11.941 0.00 0.00 4AKE +ATOM 2014 HH11 ARG 4 131 -19.935 7.728 12.593 0.00 0.00 4AKE +ATOM 2015 HH12 ARG 4 131 -21.185 7.714 11.381 0.00 0.00 4AKE +ATOM 2016 NH2 ARG 4 131 -21.395 5.240 11.289 0.00 0.00 4AKE +ATOM 2017 HH21 ARG 4 131 -21.572 4.287 11.644 0.00 0.00 4AKE +ATOM 2018 HH22 ARG 4 131 -22.137 5.660 10.795 0.00 0.00 4AKE +ATOM 2019 C ARG 4 131 -14.690 3.470 12.548 0.00 0.00 4AKE +ATOM 2020 O ARG 4 131 -14.848 2.379 11.997 0.00 0.00 4AKE +ATOM 2021 N VAL 4 132 -13.828 3.630 13.556 0.00 0.00 4AKE +ATOM 2022 HN VAL 4 132 -13.717 4.529 13.982 0.00 0.00 4AKE +ATOM 2023 CA VAL 4 132 -12.863 2.622 13.926 0.00 0.00 4AKE +ATOM 2024 HA VAL 4 132 -12.984 1.761 13.284 0.00 0.00 4AKE +ATOM 2025 CB VAL 4 132 -11.457 3.151 13.678 0.00 0.00 4AKE +ATOM 2026 HB VAL 4 132 -11.403 3.426 12.594 0.00 0.00 4AKE +ATOM 2027 CG1 VAL 4 132 -11.166 4.427 14.487 0.00 0.00 4AKE +ATOM 2028 HG11 VAL 4 132 -11.330 4.259 15.570 0.00 0.00 4AKE +ATOM 2029 HG12 VAL 4 132 -11.823 5.259 14.160 0.00 0.00 4AKE +ATOM 2030 HG13 VAL 4 132 -10.118 4.753 14.336 0.00 0.00 4AKE +ATOM 2031 CG2 VAL 4 132 -10.421 2.056 13.955 0.00 0.00 4AKE +ATOM 2032 HG21 VAL 4 132 -10.659 1.162 13.340 0.00 0.00 4AKE +ATOM 2033 HG22 VAL 4 132 -10.421 1.764 15.027 0.00 0.00 4AKE +ATOM 2034 HG23 VAL 4 132 -9.413 2.438 13.699 0.00 0.00 4AKE +ATOM 2035 C VAL 4 132 -13.061 2.097 15.340 0.00 0.00 4AKE +ATOM 2036 O VAL 4 132 -13.219 2.838 16.305 0.00 0.00 4AKE +ATOM 2037 N TYR 4 133 -13.049 0.757 15.475 0.00 0.00 4AKE +ATOM 2038 HN TYR 4 133 -12.928 0.188 14.661 0.00 0.00 4AKE +ATOM 2039 CA TYR 4 133 -13.256 0.052 16.722 0.00 0.00 4AKE +ATOM 2040 HA TYR 4 133 -13.256 0.745 17.556 0.00 0.00 4AKE +ATOM 2041 CB TYR 4 133 -14.570 -0.775 16.699 0.00 0.00 4AKE +ATOM 2042 HB1 TYR 4 133 -14.736 -1.268 17.681 0.00 0.00 4AKE +ATOM 2043 HB2 TYR 4 133 -14.532 -1.548 15.904 0.00 0.00 4AKE +ATOM 2044 CG TYR 4 133 -15.761 0.098 16.422 0.00 0.00 4AKE +ATOM 2045 CD1 TYR 4 133 -16.151 0.371 15.099 0.00 0.00 4AKE +ATOM 2046 HD1 TYR 4 133 -15.580 -0.034 14.277 0.00 0.00 4AKE +ATOM 2047 CE1 TYR 4 133 -17.261 1.183 14.835 0.00 0.00 4AKE +ATOM 2048 HE1 TYR 4 133 -17.547 1.393 13.815 0.00 0.00 4AKE +ATOM 2049 CZ TYR 4 133 -18.005 1.713 15.893 0.00 0.00 4AKE +ATOM 2050 OH TYR 4 133 -19.118 2.531 15.618 0.00 0.00 4AKE +ATOM 2051 HH TYR 4 133 -19.298 2.471 14.652 0.00 0.00 4AKE +ATOM 2052 CD2 TYR 4 133 -16.515 0.636 17.478 0.00 0.00 4AKE +ATOM 2053 HD2 TYR 4 133 -16.237 0.429 18.502 0.00 0.00 4AKE +ATOM 2054 CE2 TYR 4 133 -17.640 1.434 17.215 0.00 0.00 4AKE +ATOM 2055 HE2 TYR 4 133 -18.229 1.826 18.032 0.00 0.00 4AKE +ATOM 2056 C TYR 4 133 -12.115 -0.932 16.923 0.00 0.00 4AKE +ATOM 2057 O TYR 4 133 -11.322 -1.206 16.023 0.00 0.00 4AKE +ATOM 2058 N HSD 4 134 -12.017 -1.531 18.122 0.00 0.00 4AKE +ATOM 2059 HN HSD 4 134 -12.656 -1.266 18.856 0.00 0.00 4AKE +ATOM 2060 CA HSD 4 134 -11.031 -2.553 18.415 0.00 0.00 4AKE +ATOM 2061 HA HSD 4 134 -10.670 -2.996 17.500 0.00 0.00 4AKE +ATOM 2062 CB HSD 4 134 -9.855 -1.957 19.220 0.00 0.00 4AKE +ATOM 2063 HB1 HSD 4 134 -10.176 -1.633 20.229 0.00 0.00 4AKE +ATOM 2064 HB2 HSD 4 134 -9.516 -1.040 18.688 0.00 0.00 4AKE +ATOM 2065 ND1 HSD 4 134 -8.525 -3.977 20.135 0.00 0.00 4AKE +ATOM 2066 HD1 HSD 4 134 -9.131 -4.275 20.866 0.00 0.00 4AKE +ATOM 2067 CG HSD 4 134 -8.675 -2.873 19.319 0.00 0.00 4AKE +ATOM 2068 CE1 HSD 4 134 -7.316 -4.512 19.861 0.00 0.00 4AKE +ATOM 2069 HE1 HSD 4 134 -6.885 -5.380 20.361 0.00 0.00 4AKE +ATOM 2070 NE2 HSD 4 134 -6.702 -3.838 18.929 0.00 0.00 4AKE +ATOM 2071 CD2 HSD 4 134 -7.541 -2.803 18.587 0.00 0.00 4AKE +ATOM 2072 HD2 HSD 4 134 -7.272 -2.064 17.846 0.00 0.00 4AKE +ATOM 2073 C HSD 4 134 -11.637 -3.641 19.269 0.00 0.00 4AKE +ATOM 2074 O HSD 4 134 -12.009 -3.364 20.400 0.00 0.00 4AKE +ATOM 2075 N VAL 4 135 -11.689 -4.914 18.803 0.00 0.00 4AKE +ATOM 2076 HN VAL 4 135 -11.300 -5.124 17.905 0.00 0.00 4AKE +ATOM 2077 CA VAL 4 135 -12.398 -6.018 19.480 0.00 0.00 4AKE +ATOM 2078 HA VAL 4 135 -13.451 -5.773 19.447 0.00 0.00 4AKE +ATOM 2079 CB VAL 4 135 -12.232 -7.371 18.773 0.00 0.00 4AKE +ATOM 2080 HB VAL 4 135 -12.782 -8.150 19.363 0.00 0.00 4AKE +ATOM 2081 CG1 VAL 4 135 -12.893 -7.324 17.382 0.00 0.00 4AKE +ATOM 2082 HG11 VAL 4 135 -12.387 -6.598 16.715 0.00 0.00 4AKE +ATOM 2083 HG12 VAL 4 135 -13.967 -7.050 17.477 0.00 0.00 4AKE +ATOM 2084 HG13 VAL 4 135 -12.847 -8.332 16.915 0.00 0.00 4AKE +ATOM 2085 CG2 VAL 4 135 -10.754 -7.800 18.661 0.00 0.00 4AKE +ATOM 2086 HG21 VAL 4 135 -10.290 -7.897 19.663 0.00 0.00 4AKE +ATOM 2087 HG22 VAL 4 135 -10.175 -7.077 18.053 0.00 0.00 4AKE +ATOM 2088 HG23 VAL 4 135 -10.698 -8.795 18.168 0.00 0.00 4AKE +ATOM 2089 C VAL 4 135 -12.091 -6.213 20.967 0.00 0.00 4AKE +ATOM 2090 O VAL 4 135 -12.928 -6.659 21.740 0.00 0.00 4AKE +ATOM 2091 N LYS 4 136 -10.866 -5.875 21.403 0.00 0.00 4AKE +ATOM 2092 HN LYS 4 136 -10.228 -5.586 20.706 0.00 0.00 4AKE +ATOM 2093 CA LYS 4 136 -10.446 -5.957 22.794 0.00 0.00 4AKE +ATOM 2094 HA LYS 4 136 -11.140 -6.579 23.347 0.00 0.00 4AKE +ATOM 2095 CB LYS 4 136 -9.035 -6.609 22.863 0.00 0.00 4AKE +ATOM 2096 HB1 LYS 4 136 -8.640 -6.514 23.902 0.00 0.00 4AKE +ATOM 2097 HB2 LYS 4 136 -8.354 -6.048 22.191 0.00 0.00 4AKE +ATOM 2098 CG LYS 4 136 -9.027 -8.108 22.496 0.00 0.00 4AKE +ATOM 2099 HG1 LYS 4 136 -9.970 -8.343 21.945 0.00 0.00 4AKE +ATOM 2100 HG2 LYS 4 136 -9.078 -8.706 23.436 0.00 0.00 4AKE +ATOM 2101 CD LYS 4 136 -7.828 -8.560 21.623 0.00 0.00 4AKE +ATOM 2102 HD1 LYS 4 136 -7.886 -7.996 20.666 0.00 0.00 4AKE +ATOM 2103 HD2 LYS 4 136 -7.990 -9.639 21.389 0.00 0.00 4AKE +ATOM 2104 CE LYS 4 136 -6.428 -8.387 22.259 0.00 0.00 4AKE +ATOM 2105 HE1 LYS 4 136 -6.340 -9.063 23.138 0.00 0.00 4AKE +ATOM 2106 HE2 LYS 4 136 -6.294 -7.340 22.603 0.00 0.00 4AKE +ATOM 2107 NZ LYS 4 136 -5.314 -8.702 21.311 0.00 0.00 4AKE +ATOM 2108 HZ1 LYS 4 136 -5.310 -8.069 20.487 0.00 0.00 4AKE +ATOM 2109 HZ2 LYS 4 136 -5.369 -9.680 20.969 0.00 0.00 4AKE +ATOM 2110 HZ3 LYS 4 136 -4.380 -8.593 21.764 0.00 0.00 4AKE +ATOM 2111 C LYS 4 136 -10.422 -4.621 23.551 0.00 0.00 4AKE +ATOM 2112 O LYS 4 136 -10.723 -4.584 24.736 0.00 0.00 4AKE +ATOM 2113 N PHE 4 137 -10.005 -3.492 22.932 0.00 0.00 4AKE +ATOM 2114 HN PHE 4 137 -9.884 -3.440 21.955 0.00 0.00 4AKE +ATOM 2115 CA PHE 4 137 -9.634 -2.288 23.680 0.00 0.00 4AKE +ATOM 2116 HA PHE 4 137 -9.593 -2.499 24.741 0.00 0.00 4AKE +ATOM 2117 CB PHE 4 137 -8.252 -1.730 23.228 0.00 0.00 4AKE +ATOM 2118 HB1 PHE 4 137 -7.959 -0.889 23.896 0.00 0.00 4AKE +ATOM 2119 HB2 PHE 4 137 -8.321 -1.342 22.188 0.00 0.00 4AKE +ATOM 2120 CG PHE 4 137 -7.125 -2.736 23.276 0.00 0.00 4AKE +ATOM 2121 CD1 PHE 4 137 -7.060 -3.774 24.227 0.00 0.00 4AKE +ATOM 2122 HD1 PHE 4 137 -7.831 -3.885 24.975 0.00 0.00 4AKE +ATOM 2123 CE1 PHE 4 137 -5.985 -4.674 24.231 0.00 0.00 4AKE +ATOM 2124 HE1 PHE 4 137 -5.944 -5.458 24.974 0.00 0.00 4AKE +ATOM 2125 CZ PHE 4 137 -4.950 -4.533 23.299 0.00 0.00 4AKE +ATOM 2126 HZ PHE 4 137 -4.102 -5.204 23.319 0.00 0.00 4AKE +ATOM 2127 CD2 PHE 4 137 -6.069 -2.601 22.358 0.00 0.00 4AKE +ATOM 2128 HD2 PHE 4 137 -6.087 -1.796 21.638 0.00 0.00 4AKE +ATOM 2129 CE2 PHE 4 137 -4.989 -3.492 22.364 0.00 0.00 4AKE +ATOM 2130 HE2 PHE 4 137 -4.182 -3.371 21.654 0.00 0.00 4AKE +ATOM 2131 C PHE 4 137 -10.643 -1.162 23.529 0.00 0.00 4AKE +ATOM 2132 O PHE 4 137 -10.716 -0.253 24.349 0.00 0.00 4AKE +ATOM 2133 N ASN 4 138 -11.445 -1.184 22.456 0.00 0.00 4AKE +ATOM 2134 HN ASN 4 138 -11.462 -1.968 21.838 0.00 0.00 4AKE +ATOM 2135 CA ASN 4 138 -12.482 -0.198 22.240 0.00 0.00 4AKE +ATOM 2136 HA ASN 4 138 -12.900 0.099 23.193 0.00 0.00 4AKE +ATOM 2137 CB ASN 4 138 -11.892 1.026 21.474 0.00 0.00 4AKE +ATOM 2138 HB1 ASN 4 138 -11.604 0.741 20.441 0.00 0.00 4AKE +ATOM 2139 HB2 ASN 4 138 -10.973 1.361 21.998 0.00 0.00 4AKE +ATOM 2140 CG ASN 4 138 -12.792 2.262 21.369 0.00 0.00 4AKE +ATOM 2141 OD1 ASN 4 138 -12.520 3.145 20.572 0.00 0.00 4AKE +ATOM 2142 ND2 ASN 4 138 -13.849 2.361 22.211 0.00 0.00 4AKE +ATOM 2143 HD21 ASN 4 138 -14.470 3.122 22.038 0.00 0.00 4AKE +ATOM 2144 HD22 ASN 4 138 -14.059 1.641 22.855 0.00 0.00 4AKE +ATOM 2145 C ASN 4 138 -13.565 -0.908 21.441 0.00 0.00 4AKE +ATOM 2146 O ASN 4 138 -13.643 -0.699 20.227 0.00 0.00 4AKE +ATOM 2147 N PRO 4 139 -14.354 -1.814 22.016 0.00 0.00 4AKE +ATOM 2148 CD PRO 4 139 -14.289 -2.293 23.400 0.00 0.00 4AKE +ATOM 2149 HD1 PRO 4 139 -15.142 -1.846 23.959 0.00 0.00 4AKE +ATOM 2150 HD2 PRO 4 139 -13.338 -2.072 23.925 0.00 0.00 4AKE +ATOM 2151 CA PRO 4 139 -15.236 -2.648 21.212 0.00 0.00 4AKE +ATOM 2152 HA PRO 4 139 -14.701 -2.964 20.330 0.00 0.00 4AKE +ATOM 2153 CB PRO 4 139 -15.584 -3.827 22.151 0.00 0.00 4AKE +ATOM 2154 HB1 PRO 4 139 -15.597 -4.795 21.611 0.00 0.00 4AKE +ATOM 2155 HB2 PRO 4 139 -16.578 -3.672 22.630 0.00 0.00 4AKE +ATOM 2156 CG PRO 4 139 -14.500 -3.790 23.231 0.00 0.00 4AKE +ATOM 2157 HG1 PRO 4 139 -14.806 -4.300 24.166 0.00 0.00 4AKE +ATOM 2158 HG2 PRO 4 139 -13.568 -4.256 22.842 0.00 0.00 4AKE +ATOM 2159 C PRO 4 139 -16.470 -1.861 20.804 0.00 0.00 4AKE +ATOM 2160 O PRO 4 139 -16.725 -0.835 21.436 0.00 0.00 4AKE +ATOM 2161 N PRO 4 140 -17.229 -2.272 19.803 0.00 0.00 4AKE +ATOM 2162 CD PRO 4 140 -16.881 -3.345 18.869 0.00 0.00 4AKE +ATOM 2163 HD1 PRO 4 140 -16.508 -4.249 19.397 0.00 0.00 4AKE +ATOM 2164 HD2 PRO 4 140 -16.118 -2.955 18.162 0.00 0.00 4AKE +ATOM 2165 CA PRO 4 140 -18.565 -1.742 19.576 0.00 0.00 4AKE +ATOM 2166 HA PRO 4 140 -18.562 -0.660 19.616 0.00 0.00 4AKE +ATOM 2167 CB PRO 4 140 -18.906 -2.300 18.187 0.00 0.00 4AKE +ATOM 2168 HB1 PRO 4 140 -18.496 -1.617 17.411 0.00 0.00 4AKE +ATOM 2169 HB2 PRO 4 140 -19.998 -2.398 18.011 0.00 0.00 4AKE +ATOM 2170 CG PRO 4 140 -18.180 -3.645 18.131 0.00 0.00 4AKE +ATOM 2171 HG1 PRO 4 140 -18.770 -4.395 18.705 0.00 0.00 4AKE +ATOM 2172 HG2 PRO 4 140 -18.032 -4.000 17.093 0.00 0.00 4AKE +ATOM 2173 C PRO 4 140 -19.551 -2.239 20.622 0.00 0.00 4AKE +ATOM 2174 O PRO 4 140 -19.252 -3.137 21.408 0.00 0.00 4AKE +ATOM 2175 N LYS 4 141 -20.754 -1.656 20.633 0.00 0.00 4AKE +ATOM 2176 HN LYS 4 141 -20.907 -0.881 19.989 0.00 0.00 4AKE +ATOM 2177 CA LYS 4 141 -21.825 -1.935 21.568 0.00 0.00 4AKE +ATOM 2178 HA LYS 4 141 -21.436 -1.868 22.574 0.00 0.00 4AKE +ATOM 2179 CB LYS 4 141 -22.887 -0.857 21.294 0.00 0.00 4AKE +ATOM 2180 HB1 LYS 4 141 -23.314 -0.999 20.275 0.00 0.00 4AKE +ATOM 2181 HB2 LYS 4 141 -22.295 0.082 21.241 0.00 0.00 4AKE +ATOM 2182 CG LYS 4 141 -24.013 -0.710 22.325 0.00 0.00 4AKE +ATOM 2183 HG1 LYS 4 141 -23.572 -0.670 23.346 0.00 0.00 4AKE +ATOM 2184 HG2 LYS 4 141 -24.667 -1.611 22.274 0.00 0.00 4AKE +ATOM 2185 CD LYS 4 141 -24.842 0.560 22.052 0.00 0.00 4AKE +ATOM 2186 HD1 LYS 4 141 -25.717 0.574 22.738 0.00 0.00 4AKE +ATOM 2187 HD2 LYS 4 141 -25.217 0.484 21.004 0.00 0.00 4AKE +ATOM 2188 CE LYS 4 141 -24.021 1.847 22.224 0.00 0.00 4AKE +ATOM 2189 HE1 LYS 4 141 -23.075 1.791 21.663 0.00 0.00 4AKE +ATOM 2190 HE2 LYS 4 141 -23.769 2.020 23.290 0.00 0.00 4AKE +ATOM 2191 NZ LYS 4 141 -24.737 3.019 21.686 0.00 0.00 4AKE +ATOM 2192 HZ1 LYS 4 141 -25.621 3.169 22.205 0.00 0.00 4AKE +ATOM 2193 HZ2 LYS 4 141 -24.923 2.851 20.674 0.00 0.00 4AKE +ATOM 2194 HZ3 LYS 4 141 -24.107 3.844 21.766 0.00 0.00 4AKE +ATOM 2195 C LYS 4 141 -22.459 -3.295 21.382 0.00 0.00 4AKE +ATOM 2196 O LYS 4 141 -22.860 -3.974 22.325 0.00 0.00 4AKE +ATOM 2197 N VAL 4 142 -22.579 -3.693 20.112 0.00 0.00 4AKE +ATOM 2198 HN VAL 4 142 -22.202 -3.106 19.398 0.00 0.00 4AKE +ATOM 2199 CA VAL 4 142 -23.037 -4.992 19.688 0.00 0.00 4AKE +ATOM 2200 HA VAL 4 142 -23.164 -5.649 20.537 0.00 0.00 4AKE +ATOM 2201 CB VAL 4 142 -24.330 -4.884 18.882 0.00 0.00 4AKE +ATOM 2202 HB VAL 4 142 -24.184 -4.130 18.072 0.00 0.00 4AKE +ATOM 2203 CG1 VAL 4 142 -24.719 -6.233 18.246 0.00 0.00 4AKE +ATOM 2204 HG11 VAL 4 142 -24.841 -7.013 19.026 0.00 0.00 4AKE +ATOM 2205 HG12 VAL 4 142 -23.949 -6.571 17.519 0.00 0.00 4AKE +ATOM 2206 HG13 VAL 4 142 -25.679 -6.125 17.698 0.00 0.00 4AKE +ATOM 2207 CG2 VAL 4 142 -25.453 -4.391 19.818 0.00 0.00 4AKE +ATOM 2208 HG21 VAL 4 142 -25.204 -3.397 20.246 0.00 0.00 4AKE +ATOM 2209 HG22 VAL 4 142 -25.594 -5.105 20.658 0.00 0.00 4AKE +ATOM 2210 HG23 VAL 4 142 -26.409 -4.301 19.262 0.00 0.00 4AKE +ATOM 2211 C VAL 4 142 -21.906 -5.528 18.839 0.00 0.00 4AKE +ATOM 2212 O VAL 4 142 -21.406 -4.827 17.961 0.00 0.00 4AKE +ATOM 2213 N GLU 4 143 -21.444 -6.771 19.086 0.00 0.00 4AKE +ATOM 2214 HN GLU 4 143 -21.830 -7.341 19.801 0.00 0.00 4AKE +ATOM 2215 CA GLU 4 143 -20.291 -7.326 18.400 0.00 0.00 4AKE +ATOM 2216 HA GLU 4 143 -19.453 -6.691 18.648 0.00 0.00 4AKE +ATOM 2217 CB GLU 4 143 -19.934 -8.748 18.887 0.00 0.00 4AKE +ATOM 2218 HB1 GLU 4 143 -20.790 -9.437 18.710 0.00 0.00 4AKE +ATOM 2219 HB2 GLU 4 143 -19.751 -8.723 19.985 0.00 0.00 4AKE +ATOM 2220 CG GLU 4 143 -18.672 -9.325 18.190 0.00 0.00 4AKE +ATOM 2221 HG1 GLU 4 143 -17.822 -8.625 18.303 0.00 0.00 4AKE +ATOM 2222 HG2 GLU 4 143 -18.864 -9.495 17.110 0.00 0.00 4AKE +ATOM 2223 CD GLU 4 143 -18.204 -10.666 18.742 0.00 0.00 4AKE +ATOM 2224 OE1 GLU 4 143 -18.939 -11.285 19.547 0.00 0.00 4AKE +ATOM 2225 OE2 GLU 4 143 -17.077 -11.059 18.337 0.00 0.00 4AKE +ATOM 2226 C GLU 4 143 -20.404 -7.340 16.880 0.00 0.00 4AKE +ATOM 2227 O GLU 4 143 -21.379 -7.801 16.288 0.00 0.00 4AKE +ATOM 2228 N GLY 4 144 -19.383 -6.766 16.211 0.00 0.00 4AKE +ATOM 2229 HN GLY 4 144 -18.641 -6.370 16.738 0.00 0.00 4AKE +ATOM 2230 CA GLY 4 144 -19.286 -6.767 14.760 0.00 0.00 4AKE +ATOM 2231 HA1 GLY 4 144 -19.611 -7.729 14.389 0.00 0.00 4AKE +ATOM 2232 HA2 GLY 4 144 -18.262 -6.551 14.502 0.00 0.00 4AKE +ATOM 2233 C GLY 4 144 -20.124 -5.730 14.071 0.00 0.00 4AKE +ATOM 2234 O GLY 4 144 -20.139 -5.684 12.849 0.00 0.00 4AKE +ATOM 2235 N LYS 4 145 -20.828 -4.859 14.814 0.00 0.00 4AKE +ATOM 2236 HN LYS 4 145 -20.806 -4.892 15.813 0.00 0.00 4AKE +ATOM 2237 CA LYS 4 145 -21.711 -3.863 14.236 0.00 0.00 4AKE +ATOM 2238 HA LYS 4 145 -21.723 -3.962 13.162 0.00 0.00 4AKE +ATOM 2239 CB LYS 4 145 -23.156 -4.033 14.770 0.00 0.00 4AKE +ATOM 2240 HB1 LYS 4 145 -23.836 -3.354 14.209 0.00 0.00 4AKE +ATOM 2241 HB2 LYS 4 145 -23.172 -3.729 15.842 0.00 0.00 4AKE +ATOM 2242 CG LYS 4 145 -23.697 -5.472 14.690 0.00 0.00 4AKE +ATOM 2243 HG1 LYS 4 145 -24.684 -5.505 15.201 0.00 0.00 4AKE +ATOM 2244 HG2 LYS 4 145 -23.014 -6.149 15.254 0.00 0.00 4AKE +ATOM 2245 CD LYS 4 145 -23.861 -6.006 13.259 0.00 0.00 4AKE +ATOM 2246 HD1 LYS 4 145 -22.903 -5.890 12.699 0.00 0.00 4AKE +ATOM 2247 HD2 LYS 4 145 -24.629 -5.387 12.743 0.00 0.00 4AKE +ATOM 2248 CE LYS 4 145 -24.241 -7.488 13.249 0.00 0.00 4AKE +ATOM 2249 HE1 LYS 4 145 -25.101 -7.679 13.926 0.00 0.00 4AKE +ATOM 2250 HE2 LYS 4 145 -23.373 -8.109 13.571 0.00 0.00 4AKE +ATOM 2251 NZ LYS 4 145 -24.612 -7.891 11.891 0.00 0.00 4AKE +ATOM 2252 HZ1 LYS 4 145 -23.703 -7.997 11.334 0.00 0.00 4AKE +ATOM 2253 HZ2 LYS 4 145 -25.148 -7.168 11.384 0.00 0.00 4AKE +ATOM 2254 HZ3 LYS 4 145 -25.066 -8.813 11.829 0.00 0.00 4AKE +ATOM 2255 C LYS 4 145 -21.230 -2.455 14.554 0.00 0.00 4AKE +ATOM 2256 O LYS 4 145 -20.573 -2.222 15.561 0.00 0.00 4AKE +ATOM 2257 N ASP 4 146 -21.544 -1.460 13.705 0.00 0.00 4AKE +ATOM 2258 HN ASP 4 146 -21.974 -1.676 12.824 0.00 0.00 4AKE +ATOM 2259 CA ASP 4 146 -21.293 -0.062 14.002 0.00 0.00 4AKE +ATOM 2260 HA ASP 4 146 -20.308 0.022 14.443 0.00 0.00 4AKE +ATOM 2261 CB ASP 4 146 -21.342 0.751 12.673 0.00 0.00 4AKE +ATOM 2262 HB1 ASP 4 146 -22.361 0.689 12.237 0.00 0.00 4AKE +ATOM 2263 HB2 ASP 4 146 -20.640 0.303 11.941 0.00 0.00 4AKE +ATOM 2264 CG ASP 4 146 -20.979 2.206 12.840 0.00 0.00 4AKE +ATOM 2265 OD1 ASP 4 146 -19.799 2.544 13.118 0.00 0.00 4AKE +ATOM 2266 OD2 ASP 4 146 -21.873 3.080 12.714 0.00 0.00 4AKE +ATOM 2267 C ASP 4 146 -22.309 0.457 15.029 0.00 0.00 4AKE +ATOM 2268 O ASP 4 146 -23.506 0.192 14.938 0.00 0.00 4AKE +ATOM 2269 N ASP 4 147 -21.865 1.235 16.035 0.00 0.00 4AKE +ATOM 2270 HN ASP 4 147 -20.885 1.378 16.173 0.00 0.00 4AKE +ATOM 2271 CA ASP 4 147 -22.723 1.795 17.069 0.00 0.00 4AKE +ATOM 2272 HA ASP 4 147 -23.268 0.985 17.538 0.00 0.00 4AKE +ATOM 2273 CB ASP 4 147 -21.862 2.585 18.089 0.00 0.00 4AKE +ATOM 2274 HB1 ASP 4 147 -22.454 3.392 18.574 0.00 0.00 4AKE +ATOM 2275 HB2 ASP 4 147 -20.986 3.045 17.593 0.00 0.00 4AKE +ATOM 2276 CG ASP 4 147 -21.385 1.707 19.219 0.00 0.00 4AKE +ATOM 2277 OD1 ASP 4 147 -21.146 0.495 19.015 0.00 0.00 4AKE +ATOM 2278 OD2 ASP 4 147 -21.353 2.251 20.355 0.00 0.00 4AKE +ATOM 2279 C ASP 4 147 -23.760 2.784 16.554 0.00 0.00 4AKE +ATOM 2280 O ASP 4 147 -24.815 2.984 17.161 0.00 0.00 4AKE +ATOM 2281 N VAL 4 148 -23.429 3.477 15.453 0.00 0.00 4AKE +ATOM 2282 HN VAL 4 148 -22.590 3.232 14.970 0.00 0.00 4AKE +ATOM 2283 CA VAL 4 148 -24.213 4.557 14.896 0.00 0.00 4AKE +ATOM 2284 HA VAL 4 148 -24.799 5.016 15.679 0.00 0.00 4AKE +ATOM 2285 CB VAL 4 148 -23.277 5.614 14.311 0.00 0.00 4AKE +ATOM 2286 HB VAL 4 148 -22.518 5.087 13.697 0.00 0.00 4AKE +ATOM 2287 CG1 VAL 4 148 -24.010 6.638 13.421 0.00 0.00 4AKE +ATOM 2288 HG11 VAL 4 148 -24.873 7.075 13.968 0.00 0.00 4AKE +ATOM 2289 HG12 VAL 4 148 -24.391 6.156 12.495 0.00 0.00 4AKE +ATOM 2290 HG13 VAL 4 148 -23.321 7.458 13.133 0.00 0.00 4AKE +ATOM 2291 CG2 VAL 4 148 -22.542 6.323 15.466 0.00 0.00 4AKE +ATOM 2292 HG21 VAL 4 148 -21.974 5.594 16.084 0.00 0.00 4AKE +ATOM 2293 HG22 VAL 4 148 -23.270 6.845 16.123 0.00 0.00 4AKE +ATOM 2294 HG23 VAL 4 148 -21.826 7.073 15.072 0.00 0.00 4AKE +ATOM 2295 C VAL 4 148 -25.216 4.038 13.879 0.00 0.00 4AKE +ATOM 2296 O VAL 4 148 -26.382 4.424 13.918 0.00 0.00 4AKE +ATOM 2297 N THR 4 149 -24.803 3.172 12.933 0.00 0.00 4AKE +ATOM 2298 HN THR 4 149 -23.837 2.899 12.847 0.00 0.00 4AKE +ATOM 2299 CA THR 4 149 -25.709 2.655 11.902 0.00 0.00 4AKE +ATOM 2300 HA THR 4 149 -26.574 3.297 11.827 0.00 0.00 4AKE +ATOM 2301 CB THR 4 149 -25.091 2.620 10.511 0.00 0.00 4AKE +ATOM 2302 HB THR 4 149 -25.816 2.205 9.769 0.00 0.00 4AKE +ATOM 2303 OG1 THR 4 149 -23.890 1.867 10.465 0.00 0.00 4AKE +ATOM 2304 HG1 THR 4 149 -23.715 1.756 9.505 0.00 0.00 4AKE +ATOM 2305 CG2 THR 4 149 -24.715 4.047 10.091 0.00 0.00 4AKE +ATOM 2306 HG21 THR 4 149 -23.958 4.459 10.784 0.00 0.00 4AKE +ATOM 2307 HG22 THR 4 149 -25.616 4.693 10.093 0.00 0.00 4AKE +ATOM 2308 HG23 THR 4 149 -24.297 4.020 9.060 0.00 0.00 4AKE +ATOM 2309 C THR 4 149 -26.267 1.275 12.190 0.00 0.00 4AKE +ATOM 2310 O THR 4 149 -27.360 0.933 11.743 0.00 0.00 4AKE +ATOM 2311 N GLY 4 150 -25.536 0.419 12.931 0.00 0.00 4AKE +ATOM 2312 HN GLY 4 150 -24.706 0.730 13.397 0.00 0.00 4AKE +ATOM 2313 CA GLY 4 150 -25.886 -0.989 13.110 0.00 0.00 4AKE +ATOM 2314 HA1 GLY 4 150 -26.961 -1.099 13.109 0.00 0.00 4AKE +ATOM 2315 HA2 GLY 4 150 -25.435 -1.315 14.035 0.00 0.00 4AKE +ATOM 2316 C GLY 4 150 -25.340 -1.881 12.022 0.00 0.00 4AKE +ATOM 2317 O GLY 4 150 -25.573 -3.090 12.025 0.00 0.00 4AKE +ATOM 2318 N GLU 4 151 -24.596 -1.307 11.060 0.00 0.00 4AKE +ATOM 2319 HN GLU 4 151 -24.436 -0.320 11.075 0.00 0.00 4AKE +ATOM 2320 CA GLU 4 151 -24.055 -2.013 9.914 0.00 0.00 4AKE +ATOM 2321 HA GLU 4 151 -24.815 -2.682 9.539 0.00 0.00 4AKE +ATOM 2322 CB GLU 4 151 -23.664 -1.028 8.790 0.00 0.00 4AKE +ATOM 2323 HB1 GLU 4 151 -23.081 -1.534 7.989 0.00 0.00 4AKE +ATOM 2324 HB2 GLU 4 151 -23.000 -0.254 9.235 0.00 0.00 4AKE +ATOM 2325 CG GLU 4 151 -24.866 -0.329 8.112 0.00 0.00 4AKE +ATOM 2326 HG1 GLU 4 151 -25.525 0.135 8.873 0.00 0.00 4AKE +ATOM 2327 HG2 GLU 4 151 -25.460 -1.053 7.522 0.00 0.00 4AKE +ATOM 2328 CD GLU 4 151 -24.398 0.773 7.163 0.00 0.00 4AKE +ATOM 2329 OE1 GLU 4 151 -23.869 0.439 6.074 0.00 0.00 4AKE +ATOM 2330 OE2 GLU 4 151 -24.573 1.966 7.533 0.00 0.00 4AKE +ATOM 2331 C GLU 4 151 -22.834 -2.854 10.251 0.00 0.00 4AKE +ATOM 2332 O GLU 4 151 -22.154 -2.654 11.255 0.00 0.00 4AKE +ATOM 2333 N GLU 4 152 -22.534 -3.847 9.399 0.00 0.00 4AKE +ATOM 2334 HN GLU 4 152 -23.066 -3.953 8.567 0.00 0.00 4AKE +ATOM 2335 CA GLU 4 152 -21.487 -4.828 9.611 0.00 0.00 4AKE +ATOM 2336 HA GLU 4 152 -21.619 -5.234 10.607 0.00 0.00 4AKE +ATOM 2337 CB GLU 4 152 -21.656 -5.971 8.576 0.00 0.00 4AKE +ATOM 2338 HB1 GLU 4 152 -21.104 -5.718 7.645 0.00 0.00 4AKE +ATOM 2339 HB2 GLU 4 152 -22.733 -6.031 8.292 0.00 0.00 4AKE +ATOM 2340 CG GLU 4 152 -21.228 -7.371 9.079 0.00 0.00 4AKE +ATOM 2341 HG1 GLU 4 152 -20.269 -7.322 9.634 0.00 0.00 4AKE +ATOM 2342 HG2 GLU 4 152 -21.115 -8.065 8.221 0.00 0.00 4AKE +ATOM 2343 CD GLU 4 152 -22.294 -7.952 9.977 0.00 0.00 4AKE +ATOM 2344 OE1 GLU 4 152 -23.455 -8.134 9.523 0.00 0.00 4AKE +ATOM 2345 OE2 GLU 4 152 -22.046 -8.181 11.185 0.00 0.00 4AKE +ATOM 2346 C GLU 4 152 -20.067 -4.253 9.525 0.00 0.00 4AKE +ATOM 2347 O GLU 4 152 -19.671 -3.612 8.548 0.00 0.00 4AKE +ATOM 2348 N LEU 4 153 -19.235 -4.463 10.561 0.00 0.00 4AKE +ATOM 2349 HN LEU 4 153 -19.558 -4.983 11.361 0.00 0.00 4AKE +ATOM 2350 CA LEU 4 153 -17.871 -3.972 10.577 0.00 0.00 4AKE +ATOM 2351 HA LEU 4 153 -17.855 -2.996 10.110 0.00 0.00 4AKE +ATOM 2352 CB LEU 4 153 -17.269 -3.861 11.997 0.00 0.00 4AKE +ATOM 2353 HB1 LEU 4 153 -16.235 -3.461 11.921 0.00 0.00 4AKE +ATOM 2354 HB2 LEU 4 153 -17.223 -4.884 12.436 0.00 0.00 4AKE +ATOM 2355 CG LEU 4 153 -18.036 -2.964 12.975 0.00 0.00 4AKE +ATOM 2356 HG LEU 4 153 -19.098 -3.308 13.000 0.00 0.00 4AKE +ATOM 2357 CD1 LEU 4 153 -17.456 -3.124 14.387 0.00 0.00 4AKE +ATOM 2358 HD11 LEU 4 153 -16.410 -2.764 14.428 0.00 0.00 4AKE +ATOM 2359 HD12 LEU 4 153 -17.493 -4.188 14.699 0.00 0.00 4AKE +ATOM 2360 HD13 LEU 4 153 -18.062 -2.532 15.109 0.00 0.00 4AKE +ATOM 2361 CD2 LEU 4 153 -18.039 -1.490 12.561 0.00 0.00 4AKE +ATOM 2362 HD21 LEU 4 153 -18.600 -1.348 11.613 0.00 0.00 4AKE +ATOM 2363 HD22 LEU 4 153 -17.007 -1.106 12.442 0.00 0.00 4AKE +ATOM 2364 HD23 LEU 4 153 -18.548 -0.891 13.348 0.00 0.00 4AKE +ATOM 2365 C LEU 4 153 -16.931 -4.876 9.805 0.00 0.00 4AKE +ATOM 2366 O LEU 4 153 -17.011 -6.101 9.838 0.00 0.00 4AKE +ATOM 2367 N THR 4 154 -15.953 -4.282 9.109 0.00 0.00 4AKE +ATOM 2368 HN THR 4 154 -15.838 -3.286 9.175 0.00 0.00 4AKE +ATOM 2369 CA THR 4 154 -15.032 -5.041 8.274 0.00 0.00 4AKE +ATOM 2370 HA THR 4 154 -15.248 -6.098 8.350 0.00 0.00 4AKE +ATOM 2371 CB THR 4 154 -15.122 -4.691 6.791 0.00 0.00 4AKE +ATOM 2372 HB THR 4 154 -14.351 -5.245 6.203 0.00 0.00 4AKE +ATOM 2373 OG1 THR 4 154 -14.990 -3.295 6.556 0.00 0.00 4AKE +ATOM 2374 HG1 THR 4 154 -15.756 -2.934 7.020 0.00 0.00 4AKE +ATOM 2375 CG2 THR 4 154 -16.510 -5.096 6.281 0.00 0.00 4AKE +ATOM 2376 HG21 THR 4 154 -17.314 -4.516 6.785 0.00 0.00 4AKE +ATOM 2377 HG22 THR 4 154 -16.701 -6.172 6.491 0.00 0.00 4AKE +ATOM 2378 HG23 THR 4 154 -16.595 -4.934 5.187 0.00 0.00 4AKE +ATOM 2379 C THR 4 154 -13.613 -4.895 8.755 0.00 0.00 4AKE +ATOM 2380 O THR 4 154 -13.275 -4.066 9.600 0.00 0.00 4AKE +ATOM 2381 N THR 4 155 -12.713 -5.739 8.236 0.00 0.00 4AKE +ATOM 2382 HN THR 4 155 -12.967 -6.472 7.607 0.00 0.00 4AKE +ATOM 2383 CA THR 4 155 -11.284 -5.634 8.455 0.00 0.00 4AKE +ATOM 2384 HA THR 4 155 -11.085 -5.078 9.360 0.00 0.00 4AKE +ATOM 2385 CB THR 4 155 -10.603 -6.994 8.572 0.00 0.00 4AKE +ATOM 2386 HB THR 4 155 -9.497 -6.890 8.680 0.00 0.00 4AKE +ATOM 2387 OG1 THR 4 155 -10.920 -7.834 7.469 0.00 0.00 4AKE +ATOM 2388 HG1 THR 4 155 -10.213 -7.733 6.820 0.00 0.00 4AKE +ATOM 2389 CG2 THR 4 155 -11.161 -7.702 9.815 0.00 0.00 4AKE +ATOM 2390 HG21 THR 4 155 -12.260 -7.841 9.731 0.00 0.00 4AKE +ATOM 2391 HG22 THR 4 155 -10.936 -7.115 10.726 0.00 0.00 4AKE +ATOM 2392 HG23 THR 4 155 -10.702 -8.709 9.919 0.00 0.00 4AKE +ATOM 2393 C THR 4 155 -10.683 -4.864 7.302 0.00 0.00 4AKE +ATOM 2394 O THR 4 155 -11.164 -4.884 6.168 0.00 0.00 4AKE +ATOM 2395 N ARG 4 156 -9.591 -4.125 7.532 0.00 0.00 4AKE +ATOM 2396 HN ARG 4 156 -9.158 -4.067 8.429 0.00 0.00 4AKE +ATOM 2397 CA ARG 4 156 -8.884 -3.527 6.425 0.00 0.00 4AKE +ATOM 2398 HA ARG 4 156 -9.578 -3.240 5.649 0.00 0.00 4AKE +ATOM 2399 CB ARG 4 156 -8.131 -2.264 6.872 0.00 0.00 4AKE +ATOM 2400 HB1 ARG 4 156 -7.284 -2.074 6.184 0.00 0.00 4AKE +ATOM 2401 HB2 ARG 4 156 -7.691 -2.462 7.874 0.00 0.00 4AKE +ATOM 2402 CG ARG 4 156 -8.997 -0.996 6.935 0.00 0.00 4AKE +ATOM 2403 HG1 ARG 4 156 -9.945 -1.235 7.471 0.00 0.00 4AKE +ATOM 2404 HG2 ARG 4 156 -9.256 -0.668 5.908 0.00 0.00 4AKE +ATOM 2405 CD ARG 4 156 -8.325 0.155 7.686 0.00 0.00 4AKE +ATOM 2406 HD1 ARG 4 156 -8.209 -0.115 8.763 0.00 0.00 4AKE +ATOM 2407 HD2 ARG 4 156 -8.948 1.077 7.593 0.00 0.00 4AKE +ATOM 2408 NE ARG 4 156 -6.971 0.394 7.082 0.00 0.00 4AKE +ATOM 2409 HE ARG 4 156 -6.498 -0.334 6.542 0.00 0.00 4AKE +ATOM 2410 CZ ARG 4 156 -6.138 1.302 7.587 0.00 0.00 4AKE +ATOM 2411 NH1 ARG 4 156 -6.571 2.241 8.424 0.00 0.00 4AKE +ATOM 2412 HH11 ARG 4 156 -7.553 2.286 8.561 0.00 0.00 4AKE +ATOM 2413 HH12 ARG 4 156 -5.991 3.003 8.645 0.00 0.00 4AKE +ATOM 2414 NH2 ARG 4 156 -4.878 1.349 7.181 0.00 0.00 4AKE +ATOM 2415 HH21 ARG 4 156 -4.173 1.831 7.653 0.00 0.00 4AKE +ATOM 2416 HH22 ARG 4 156 -4.549 0.632 6.505 0.00 0.00 4AKE +ATOM 2417 C ARG 4 156 -7.904 -4.513 5.811 0.00 0.00 4AKE +ATOM 2418 O ARG 4 156 -7.258 -5.281 6.515 0.00 0.00 4AKE +ATOM 2419 N LYS 4 157 -7.777 -4.470 4.464 0.00 0.00 4AKE +ATOM 2420 HN LYS 4 157 -8.383 -3.912 3.931 0.00 0.00 4AKE +ATOM 2421 CA LYS 4 157 -6.828 -5.198 3.629 0.00 0.00 4AKE +ATOM 2422 HA LYS 4 157 -7.134 -6.233 3.572 0.00 0.00 4AKE +ATOM 2423 CB LYS 4 157 -6.722 -4.574 2.199 0.00 0.00 4AKE +ATOM 2424 HB1 LYS 4 157 -5.934 -5.144 1.642 0.00 0.00 4AKE +ATOM 2425 HB2 LYS 4 157 -6.326 -3.537 2.257 0.00 0.00 4AKE +ATOM 2426 CG LYS 4 157 -7.963 -4.606 1.280 0.00 0.00 4AKE +ATOM 2427 HG1 LYS 4 157 -8.280 -5.666 1.147 0.00 0.00 4AKE +ATOM 2428 HG2 LYS 4 157 -7.609 -4.253 0.278 0.00 0.00 4AKE +ATOM 2429 CD LYS 4 157 -9.172 -3.751 1.696 0.00 0.00 4AKE +ATOM 2430 HD1 LYS 4 157 -9.629 -4.221 2.596 0.00 0.00 4AKE +ATOM 2431 HD2 LYS 4 157 -9.921 -3.825 0.872 0.00 0.00 4AKE +ATOM 2432 CE LYS 4 157 -8.834 -2.282 1.945 0.00 0.00 4AKE +ATOM 2433 HE1 LYS 4 157 -8.499 -1.785 1.008 0.00 0.00 4AKE +ATOM 2434 HE2 LYS 4 157 -8.046 -2.158 2.720 0.00 0.00 4AKE +ATOM 2435 NZ LYS 4 157 -10.062 -1.620 2.426 0.00 0.00 4AKE +ATOM 2436 HZ1 LYS 4 157 -10.320 -2.014 3.355 0.00 0.00 4AKE +ATOM 2437 HZ2 LYS 4 157 -10.823 -1.830 1.748 0.00 0.00 4AKE +ATOM 2438 HZ3 LYS 4 157 -9.910 -0.597 2.486 0.00 0.00 4AKE +ATOM 2439 C LYS 4 157 -5.425 -5.177 4.207 0.00 0.00 4AKE +ATOM 2440 O LYS 4 157 -4.803 -6.206 4.429 0.00 0.00 4AKE +ATOM 2441 N ASP 4 158 -4.952 -3.959 4.514 0.00 0.00 4AKE +ATOM 2442 HN ASP 4 158 -5.493 -3.138 4.372 0.00 0.00 4AKE +ATOM 2443 CA ASP 4 158 -3.617 -3.653 4.922 0.00 0.00 4AKE +ATOM 2444 HA ASP 4 158 -2.948 -4.306 4.373 0.00 0.00 4AKE +ATOM 2445 CB ASP 4 158 -3.363 -2.182 4.444 0.00 0.00 4AKE +ATOM 2446 HB1 ASP 4 158 -3.557 -2.153 3.349 0.00 0.00 4AKE +ATOM 2447 HB2 ASP 4 158 -2.290 -1.939 4.566 0.00 0.00 4AKE +ATOM 2448 CG ASP 4 158 -4.201 -1.075 5.072 0.00 0.00 4AKE +ATOM 2449 OD1 ASP 4 158 -5.456 -1.152 5.193 0.00 0.00 4AKE +ATOM 2450 OD2 ASP 4 158 -3.599 -0.037 5.456 0.00 0.00 4AKE +ATOM 2451 C ASP 4 158 -3.322 -3.906 6.410 0.00 0.00 4AKE +ATOM 2452 O ASP 4 158 -2.233 -3.609 6.902 0.00 0.00 4AKE +ATOM 2453 N ASP 4 159 -4.266 -4.462 7.194 0.00 0.00 4AKE +ATOM 2454 HN ASP 4 159 -5.129 -4.772 6.798 0.00 0.00 4AKE +ATOM 2455 CA ASP 4 159 -4.100 -4.631 8.630 0.00 0.00 4AKE +ATOM 2456 HA ASP 4 159 -3.267 -4.036 8.976 0.00 0.00 4AKE +ATOM 2457 CB ASP 4 159 -5.371 -4.131 9.374 0.00 0.00 4AKE +ATOM 2458 HB1 ASP 4 159 -5.368 -4.484 10.429 0.00 0.00 4AKE +ATOM 2459 HB2 ASP 4 159 -6.278 -4.529 8.879 0.00 0.00 4AKE +ATOM 2460 CG ASP 4 159 -5.431 -2.622 9.408 0.00 0.00 4AKE +ATOM 2461 OD1 ASP 4 159 -4.436 -1.931 9.050 0.00 0.00 4AKE +ATOM 2462 OD2 ASP 4 159 -6.451 -2.052 9.881 0.00 0.00 4AKE +ATOM 2463 C ASP 4 159 -3.705 -6.059 9.027 0.00 0.00 4AKE +ATOM 2464 O ASP 4 159 -4.465 -6.818 9.623 0.00 0.00 4AKE +ATOM 2465 N GLN 4 160 -2.442 -6.443 8.745 0.00 0.00 4AKE +ATOM 2466 HN GLN 4 160 -1.867 -5.864 8.173 0.00 0.00 4AKE +ATOM 2467 CA GLN 4 160 -1.830 -7.641 9.301 0.00 0.00 4AKE +ATOM 2468 HA GLN 4 160 -2.333 -7.889 10.226 0.00 0.00 4AKE +ATOM 2469 CB GLN 4 160 -1.890 -8.883 8.364 0.00 0.00 4AKE +ATOM 2470 HB1 GLN 4 160 -2.946 -9.224 8.303 0.00 0.00 4AKE +ATOM 2471 HB2 GLN 4 160 -1.328 -9.714 8.849 0.00 0.00 4AKE +ATOM 2472 CG GLN 4 160 -1.309 -8.704 6.935 0.00 0.00 4AKE +ATOM 2473 HG1 GLN 4 160 -1.127 -9.701 6.481 0.00 0.00 4AKE +ATOM 2474 HG2 GLN 4 160 -0.334 -8.174 6.976 0.00 0.00 4AKE +ATOM 2475 CD GLN 4 160 -2.194 -7.927 5.946 0.00 0.00 4AKE +ATOM 2476 OE1 GLN 4 160 -1.684 -7.205 5.105 0.00 0.00 4AKE +ATOM 2477 NE2 GLN 4 160 -3.532 -8.077 6.045 0.00 0.00 4AKE +ATOM 2478 HE21 GLN 4 160 -4.069 -7.528 5.390 0.00 0.00 4AKE +ATOM 2479 HE22 GLN 4 160 -3.934 -8.535 6.821 0.00 0.00 4AKE +ATOM 2480 C GLN 4 160 -0.384 -7.353 9.675 0.00 0.00 4AKE +ATOM 2481 O GLN 4 160 0.244 -6.476 9.091 0.00 0.00 4AKE +ATOM 2482 N GLU 4 161 0.166 -8.101 10.666 0.00 0.00 4AKE +ATOM 2483 HN GLU 4 161 -0.376 -8.824 11.083 0.00 0.00 4AKE +ATOM 2484 CA GLU 4 161 1.489 -7.968 11.285 0.00 0.00 4AKE +ATOM 2485 HA GLU 4 161 1.392 -7.250 12.085 0.00 0.00 4AKE +ATOM 2486 CB GLU 4 161 1.881 -9.328 11.919 0.00 0.00 4AKE +ATOM 2487 HB1 GLU 4 161 1.821 -10.141 11.163 0.00 0.00 4AKE +ATOM 2488 HB2 GLU 4 161 1.126 -9.563 12.705 0.00 0.00 4AKE +ATOM 2489 CG GLU 4 161 3.286 -9.390 12.578 0.00 0.00 4AKE +ATOM 2490 HG1 GLU 4 161 3.441 -8.515 13.238 0.00 0.00 4AKE +ATOM 2491 HG2 GLU 4 161 4.078 -9.404 11.799 0.00 0.00 4AKE +ATOM 2492 CD GLU 4 161 3.480 -10.634 13.452 0.00 0.00 4AKE +ATOM 2493 OE1 GLU 4 161 2.462 -11.245 13.840 0.00 0.00 4AKE +ATOM 2494 OE2 GLU 4 161 4.655 -10.932 13.801 0.00 0.00 4AKE +ATOM 2495 C GLU 4 161 2.611 -7.437 10.401 0.00 0.00 4AKE +ATOM 2496 O GLU 4 161 3.136 -6.344 10.617 0.00 0.00 4AKE +ATOM 2497 N GLU 4 162 2.963 -8.176 9.343 0.00 0.00 4AKE +ATOM 2498 HN GLU 4 162 2.599 -9.097 9.251 0.00 0.00 4AKE +ATOM 2499 CA GLU 4 162 3.995 -7.826 8.391 0.00 0.00 4AKE +ATOM 2500 HA GLU 4 162 4.910 -7.678 8.946 0.00 0.00 4AKE +ATOM 2501 CB GLU 4 162 4.160 -9.015 7.417 0.00 0.00 4AKE +ATOM 2502 HB1 GLU 4 162 4.870 -8.742 6.604 0.00 0.00 4AKE +ATOM 2503 HB2 GLU 4 162 3.184 -9.276 6.956 0.00 0.00 4AKE +ATOM 2504 CG GLU 4 162 4.751 -10.240 8.157 0.00 0.00 4AKE +ATOM 2505 HG1 GLU 4 162 4.926 -11.082 7.457 0.00 0.00 4AKE +ATOM 2506 HG2 GLU 4 162 4.092 -10.592 8.974 0.00 0.00 4AKE +ATOM 2507 CD GLU 4 162 6.095 -9.832 8.758 0.00 0.00 4AKE +ATOM 2508 OE1 GLU 4 162 7.010 -9.568 7.938 0.00 0.00 4AKE +ATOM 2509 OE2 GLU 4 162 6.178 -9.651 10.006 0.00 0.00 4AKE +ATOM 2510 C GLU 4 162 3.786 -6.521 7.645 0.00 0.00 4AKE +ATOM 2511 O GLU 4 162 4.681 -5.689 7.524 0.00 0.00 4AKE +ATOM 2512 N THR 4 163 2.572 -6.265 7.148 0.00 0.00 4AKE +ATOM 2513 HN THR 4 163 1.842 -6.940 7.215 0.00 0.00 4AKE +ATOM 2514 CA THR 4 163 2.206 -5.023 6.472 0.00 0.00 4AKE +ATOM 2515 HA THR 4 163 2.926 -4.844 5.689 0.00 0.00 4AKE +ATOM 2516 CB THR 4 163 0.840 -5.140 5.826 0.00 0.00 4AKE +ATOM 2517 HB THR 4 163 0.033 -5.138 6.597 0.00 0.00 4AKE +ATOM 2518 OG1 THR 4 163 0.808 -6.368 5.115 0.00 0.00 4AKE +ATOM 2519 HG1 THR 4 163 -0.134 -6.518 4.873 0.00 0.00 4AKE +ATOM 2520 CG2 THR 4 163 0.602 -4.035 4.793 0.00 0.00 4AKE +ATOM 2521 HG21 THR 4 163 1.324 -4.127 3.952 0.00 0.00 4AKE +ATOM 2522 HG22 THR 4 163 0.696 -3.026 5.236 0.00 0.00 4AKE +ATOM 2523 HG23 THR 4 163 -0.417 -4.134 4.356 0.00 0.00 4AKE +ATOM 2524 C THR 4 163 2.260 -3.833 7.413 0.00 0.00 4AKE +ATOM 2525 O THR 4 163 2.730 -2.753 7.059 0.00 0.00 4AKE +ATOM 2526 N VAL 4 164 1.857 -4.016 8.687 0.00 0.00 4AKE +ATOM 2527 HN VAL 4 164 1.473 -4.909 8.947 0.00 0.00 4AKE +ATOM 2528 CA VAL 4 164 2.010 -3.039 9.761 0.00 0.00 4AKE +ATOM 2529 HA VAL 4 164 1.555 -2.116 9.434 0.00 0.00 4AKE +ATOM 2530 CB VAL 4 164 1.329 -3.506 11.043 0.00 0.00 4AKE +ATOM 2531 HB VAL 4 164 1.767 -4.479 11.368 0.00 0.00 4AKE +ATOM 2532 CG1 VAL 4 164 1.485 -2.484 12.186 0.00 0.00 4AKE +ATOM 2533 HG11 VAL 4 164 1.091 -1.493 11.886 0.00 0.00 4AKE +ATOM 2534 HG12 VAL 4 164 2.546 -2.360 12.493 0.00 0.00 4AKE +ATOM 2535 HG13 VAL 4 164 0.921 -2.831 13.080 0.00 0.00 4AKE +ATOM 2536 CG2 VAL 4 164 -0.164 -3.704 10.759 0.00 0.00 4AKE +ATOM 2537 HG21 VAL 4 164 -0.349 -4.404 9.924 0.00 0.00 4AKE +ATOM 2538 HG22 VAL 4 164 -0.624 -2.736 10.492 0.00 0.00 4AKE +ATOM 2539 HG23 VAL 4 164 -0.666 -4.115 11.662 0.00 0.00 4AKE +ATOM 2540 C VAL 4 164 3.464 -2.710 10.068 0.00 0.00 4AKE +ATOM 2541 O VAL 4 164 3.823 -1.551 10.248 0.00 0.00 4AKE +ATOM 2542 N ARG 4 165 4.343 -3.725 10.108 0.00 0.00 4AKE +ATOM 2543 HN ARG 4 165 4.018 -4.669 10.011 0.00 0.00 4AKE +ATOM 2544 CA ARG 4 165 5.774 -3.558 10.294 0.00 0.00 4AKE +ATOM 2545 HA ARG 4 165 5.937 -2.996 11.204 0.00 0.00 4AKE +ATOM 2546 CB ARG 4 165 6.433 -4.942 10.443 0.00 0.00 4AKE +ATOM 2547 HB1 ARG 4 165 7.540 -4.871 10.341 0.00 0.00 4AKE +ATOM 2548 HB2 ARG 4 165 6.062 -5.620 9.642 0.00 0.00 4AKE +ATOM 2549 CG ARG 4 165 6.109 -5.529 11.823 0.00 0.00 4AKE +ATOM 2550 HG1 ARG 4 165 5.028 -5.372 12.045 0.00 0.00 4AKE +ATOM 2551 HG2 ARG 4 165 6.698 -4.955 12.575 0.00 0.00 4AKE +ATOM 2552 CD ARG 4 165 6.401 -7.018 11.949 0.00 0.00 4AKE +ATOM 2553 HD1 ARG 4 165 7.443 -7.269 11.647 0.00 0.00 4AKE +ATOM 2554 HD2 ARG 4 165 5.682 -7.619 11.341 0.00 0.00 4AKE +ATOM 2555 NE ARG 4 165 6.209 -7.294 13.402 0.00 0.00 4AKE +ATOM 2556 HE ARG 4 165 5.792 -6.612 13.983 0.00 0.00 4AKE +ATOM 2557 CZ ARG 4 165 6.382 -8.510 13.919 0.00 0.00 4AKE +ATOM 2558 NH1 ARG 4 165 6.750 -9.541 13.175 0.00 0.00 4AKE +ATOM 2559 HH11 ARG 4 165 6.778 -9.424 12.179 0.00 0.00 4AKE +ATOM 2560 HH12 ARG 4 165 6.159 -10.345 13.397 0.00 0.00 4AKE +ATOM 2561 NH2 ARG 4 165 6.036 -8.742 15.183 0.00 0.00 4AKE +ATOM 2562 HH21 ARG 4 165 5.863 -9.713 15.355 0.00 0.00 4AKE +ATOM 2563 HH22 ARG 4 165 5.527 -8.061 15.682 0.00 0.00 4AKE +ATOM 2564 C ARG 4 165 6.431 -2.751 9.193 0.00 0.00 4AKE +ATOM 2565 O ARG 4 165 7.201 -1.834 9.466 0.00 0.00 4AKE +ATOM 2566 N LYS 4 166 6.078 -3.012 7.922 0.00 0.00 4AKE +ATOM 2567 HN LYS 4 166 5.491 -3.799 7.724 0.00 0.00 4AKE +ATOM 2568 CA LYS 4 166 6.470 -2.179 6.794 0.00 0.00 4AKE +ATOM 2569 HA LYS 4 166 7.551 -2.156 6.761 0.00 0.00 4AKE +ATOM 2570 CB LYS 4 166 5.948 -2.796 5.470 0.00 0.00 4AKE +ATOM 2571 HB1 LYS 4 166 6.225 -2.137 4.615 0.00 0.00 4AKE +ATOM 2572 HB2 LYS 4 166 4.838 -2.849 5.507 0.00 0.00 4AKE +ATOM 2573 CG LYS 4 166 6.523 -4.204 5.228 0.00 0.00 4AKE +ATOM 2574 HG1 LYS 4 166 6.384 -4.816 6.147 0.00 0.00 4AKE +ATOM 2575 HG2 LYS 4 166 7.620 -4.128 5.062 0.00 0.00 4AKE +ATOM 2576 CD LYS 4 166 5.858 -4.959 4.068 0.00 0.00 4AKE +ATOM 2577 HD1 LYS 4 166 6.137 -4.455 3.116 0.00 0.00 4AKE +ATOM 2578 HD2 LYS 4 166 4.752 -4.871 4.180 0.00 0.00 4AKE +ATOM 2579 CE LYS 4 166 6.255 -6.438 4.066 0.00 0.00 4AKE +ATOM 2580 HE1 LYS 4 166 5.904 -6.939 4.996 0.00 0.00 4AKE +ATOM 2581 HE2 LYS 4 166 7.361 -6.541 3.999 0.00 0.00 4AKE +ATOM 2582 NZ LYS 4 166 5.649 -7.128 2.909 0.00 0.00 4AKE +ATOM 2583 HZ1 LYS 4 166 5.967 -6.668 2.035 0.00 0.00 4AKE +ATOM 2584 HZ2 LYS 4 166 4.612 -7.059 2.971 0.00 0.00 4AKE +ATOM 2585 HZ3 LYS 4 166 5.936 -8.129 2.913 0.00 0.00 4AKE +ATOM 2586 C LYS 4 166 6.024 -0.722 6.961 0.00 0.00 4AKE +ATOM 2587 O LYS 4 166 6.819 0.202 6.818 0.00 0.00 4AKE +ATOM 2588 N ARG 4 167 4.758 -0.489 7.373 0.00 0.00 4AKE +ATOM 2589 HN ARG 4 167 4.126 -1.256 7.460 0.00 0.00 4AKE +ATOM 2590 CA ARG 4 167 4.258 0.843 7.685 0.00 0.00 4AKE +ATOM 2591 HA ARG 4 167 4.378 1.441 6.790 0.00 0.00 4AKE +ATOM 2592 CB ARG 4 167 2.763 0.826 8.098 0.00 0.00 4AKE +ATOM 2593 HB1 ARG 4 167 2.483 1.858 8.406 0.00 0.00 4AKE +ATOM 2594 HB2 ARG 4 167 2.627 0.160 8.977 0.00 0.00 4AKE +ATOM 2595 CG ARG 4 167 1.821 0.406 6.962 0.00 0.00 4AKE +ATOM 2596 HG1 ARG 4 167 1.695 -0.695 6.945 0.00 0.00 4AKE +ATOM 2597 HG2 ARG 4 167 2.306 0.690 5.999 0.00 0.00 4AKE +ATOM 2598 CD ARG 4 167 0.461 1.092 7.008 0.00 0.00 4AKE +ATOM 2599 HD1 ARG 4 167 -0.084 0.960 6.043 0.00 0.00 4AKE +ATOM 2600 HD2 ARG 4 167 0.604 2.184 7.169 0.00 0.00 4AKE +ATOM 2601 NE ARG 4 167 -0.318 0.519 8.165 0.00 0.00 4AKE +ATOM 2602 HE ARG 4 167 -0.006 0.662 9.091 0.00 0.00 4AKE +ATOM 2603 CZ ARG 4 167 -1.208 -0.471 8.000 0.00 0.00 4AKE +ATOM 2604 NH1 ARG 4 167 -1.311 -1.113 6.859 0.00 0.00 4AKE +ATOM 2605 HH11 ARG 4 167 -0.778 -0.865 6.064 0.00 0.00 4AKE +ATOM 2606 HH12 ARG 4 167 -1.860 -1.960 6.816 0.00 0.00 4AKE +ATOM 2607 NH2 ARG 4 167 -2.010 -0.811 9.004 0.00 0.00 4AKE +ATOM 2608 HH21 ARG 4 167 -2.795 -1.436 8.779 0.00 0.00 4AKE +ATOM 2609 HH22 ARG 4 167 -1.608 -0.944 9.891 0.00 0.00 4AKE +ATOM 2610 C ARG 4 167 4.982 1.597 8.798 0.00 0.00 4AKE +ATOM 2611 O ARG 4 167 5.054 2.827 8.767 0.00 0.00 4AKE +ATOM 2612 N LEU 4 168 5.486 0.900 9.832 0.00 0.00 4AKE +ATOM 2613 HN LEU 4 168 5.365 -0.092 9.875 0.00 0.00 4AKE +ATOM 2614 CA LEU 4 168 6.280 1.509 10.888 0.00 0.00 4AKE +ATOM 2615 HA LEU 4 168 5.793 2.426 11.177 0.00 0.00 4AKE +ATOM 2616 CB LEU 4 168 6.392 0.599 12.139 0.00 0.00 4AKE +ATOM 2617 HB1 LEU 4 168 7.420 0.650 12.569 0.00 0.00 4AKE +ATOM 2618 HB2 LEU 4 168 6.213 -0.456 11.840 0.00 0.00 4AKE +ATOM 2619 CG LEU 4 168 5.434 0.971 13.294 0.00 0.00 4AKE +ATOM 2620 HG LEU 4 168 4.384 0.946 12.925 0.00 0.00 4AKE +ATOM 2621 CD1 LEU 4 168 5.591 -0.041 14.436 0.00 0.00 4AKE +ATOM 2622 HD11 LEU 4 168 6.650 -0.039 14.786 0.00 0.00 4AKE +ATOM 2623 HD12 LEU 4 168 5.316 -1.067 14.124 0.00 0.00 4AKE +ATOM 2624 HD13 LEU 4 168 4.977 0.256 15.310 0.00 0.00 4AKE +ATOM 2625 CD2 LEU 4 168 5.731 2.363 13.872 0.00 0.00 4AKE +ATOM 2626 HD21 LEU 4 168 5.692 3.171 13.119 0.00 0.00 4AKE +ATOM 2627 HD22 LEU 4 168 6.753 2.360 14.314 0.00 0.00 4AKE +ATOM 2628 HD23 LEU 4 168 5.043 2.604 14.708 0.00 0.00 4AKE +ATOM 2629 C LEU 4 168 7.655 1.934 10.384 0.00 0.00 4AKE +ATOM 2630 O LEU 4 168 8.093 3.056 10.615 0.00 0.00 4AKE +ATOM 2631 N VAL 4 169 8.359 1.083 9.613 0.00 0.00 4AKE +ATOM 2632 HN VAL 4 169 8.005 0.168 9.421 0.00 0.00 4AKE +ATOM 2633 CA VAL 4 169 9.649 1.440 9.022 0.00 0.00 4AKE +ATOM 2634 HA VAL 4 169 10.304 1.713 9.837 0.00 0.00 4AKE +ATOM 2635 CB VAL 4 169 10.286 0.258 8.296 0.00 0.00 4AKE +ATOM 2636 HB VAL 4 169 9.627 -0.062 7.455 0.00 0.00 4AKE +ATOM 2637 CG1 VAL 4 169 11.672 0.649 7.746 0.00 0.00 4AKE +ATOM 2638 HG11 VAL 4 169 12.306 1.069 8.556 0.00 0.00 4AKE +ATOM 2639 HG12 VAL 4 169 11.582 1.401 6.938 0.00 0.00 4AKE +ATOM 2640 HG13 VAL 4 169 12.183 -0.242 7.325 0.00 0.00 4AKE +ATOM 2641 CG2 VAL 4 169 10.463 -0.918 9.277 0.00 0.00 4AKE +ATOM 2642 HG21 VAL 4 169 9.495 -1.266 9.685 0.00 0.00 4AKE +ATOM 2643 HG22 VAL 4 169 11.109 -0.618 10.130 0.00 0.00 4AKE +ATOM 2644 HG23 VAL 4 169 10.942 -1.775 8.759 0.00 0.00 4AKE +ATOM 2645 C VAL 4 169 9.573 2.674 8.110 0.00 0.00 4AKE +ATOM 2646 O VAL 4 169 10.397 3.592 8.208 0.00 0.00 4AKE +ATOM 2647 N GLU 4 170 8.534 2.770 7.251 0.00 0.00 4AKE +ATOM 2648 HN GLU 4 170 7.922 1.987 7.116 0.00 0.00 4AKE +ATOM 2649 CA GLU 4 170 8.212 3.964 6.476 0.00 0.00 4AKE +ATOM 2650 HA GLU 4 170 9.058 4.199 5.844 0.00 0.00 4AKE +ATOM 2651 CB GLU 4 170 6.960 3.741 5.590 0.00 0.00 4AKE +ATOM 2652 HB1 GLU 4 170 6.713 4.680 5.043 0.00 0.00 4AKE +ATOM 2653 HB2 GLU 4 170 6.102 3.494 6.252 0.00 0.00 4AKE +ATOM 2654 CG GLU 4 170 7.085 2.597 4.550 0.00 0.00 4AKE +ATOM 2655 HG1 GLU 4 170 6.066 2.262 4.267 0.00 0.00 4AKE +ATOM 2656 HG2 GLU 4 170 7.623 1.727 4.972 0.00 0.00 4AKE +ATOM 2657 CD GLU 4 170 7.764 2.989 3.241 0.00 0.00 4AKE +ATOM 2658 OE1 GLU 4 170 7.084 3.664 2.421 0.00 0.00 4AKE +ATOM 2659 OE2 GLU 4 170 8.918 2.545 3.015 0.00 0.00 4AKE +ATOM 2660 C GLU 4 170 7.942 5.186 7.361 0.00 0.00 4AKE +ATOM 2661 O GLU 4 170 8.447 6.278 7.125 0.00 0.00 4AKE +ATOM 2662 N TYR 4 171 7.157 5.019 8.454 0.00 0.00 4AKE +ATOM 2663 HN TYR 4 171 6.780 4.111 8.636 0.00 0.00 4AKE +ATOM 2664 CA TYR 4 171 6.906 6.050 9.454 0.00 0.00 4AKE +ATOM 2665 HA TYR 4 171 6.411 6.864 8.945 0.00 0.00 4AKE +ATOM 2666 CB TYR 4 171 5.967 5.509 10.583 0.00 0.00 4AKE +ATOM 2667 HB1 TYR 4 171 6.436 4.638 11.084 0.00 0.00 4AKE +ATOM 2668 HB2 TYR 4 171 5.008 5.174 10.141 0.00 0.00 4AKE +ATOM 2669 CG TYR 4 171 5.690 6.546 11.640 0.00 0.00 4AKE +ATOM 2670 CD1 TYR 4 171 4.792 7.591 11.387 0.00 0.00 4AKE +ATOM 2671 HD1 TYR 4 171 4.249 7.611 10.455 0.00 0.00 4AKE +ATOM 2672 CE1 TYR 4 171 4.682 8.661 12.287 0.00 0.00 4AKE +ATOM 2673 HE1 TYR 4 171 4.029 9.493 12.074 0.00 0.00 4AKE +ATOM 2674 CZ TYR 4 171 5.449 8.676 13.455 0.00 0.00 4AKE +ATOM 2675 OH TYR 4 171 5.335 9.778 14.320 0.00 0.00 4AKE +ATOM 2676 HH TYR 4 171 6.005 9.686 15.010 0.00 0.00 4AKE +ATOM 2677 CD2 TYR 4 171 6.423 6.545 12.840 0.00 0.00 4AKE +ATOM 2678 HD2 TYR 4 171 7.126 5.744 13.044 0.00 0.00 4AKE +ATOM 2679 CE2 TYR 4 171 6.311 7.613 13.743 0.00 0.00 4AKE +ATOM 2680 HE2 TYR 4 171 6.907 7.610 14.645 0.00 0.00 4AKE +ATOM 2681 C TYR 4 171 8.193 6.637 10.040 0.00 0.00 4AKE +ATOM 2682 O TYR 4 171 8.368 7.857 10.062 0.00 0.00 4AKE +ATOM 2683 N HSD 4 172 9.124 5.791 10.508 0.00 0.00 4AKE +ATOM 2684 HN HSD 4 172 8.923 4.804 10.511 0.00 0.00 4AKE +ATOM 2685 CA HSD 4 172 10.395 6.217 11.077 0.00 0.00 4AKE +ATOM 2686 HA HSD 4 172 10.176 6.906 11.879 0.00 0.00 4AKE +ATOM 2687 CB HSD 4 172 11.176 5.027 11.659 0.00 0.00 4AKE +ATOM 2688 HB1 HSD 4 172 12.195 5.321 11.986 0.00 0.00 4AKE +ATOM 2689 HB2 HSD 4 172 11.264 4.227 10.889 0.00 0.00 4AKE +ATOM 2690 ND1 HSD 4 172 10.199 5.144 14.015 0.00 0.00 4AKE +ATOM 2691 HD1 HSD 4 172 10.599 6.005 14.321 0.00 0.00 4AKE +ATOM 2692 CG HSD 4 172 10.447 4.473 12.832 0.00 0.00 4AKE +ATOM 2693 CE1 HSD 4 172 9.374 4.353 14.747 0.00 0.00 4AKE +ATOM 2694 HE1 HSD 4 172 9.027 4.569 15.764 0.00 0.00 4AKE +ATOM 2695 NE2 HSD 4 172 9.074 3.256 14.092 0.00 0.00 4AKE +ATOM 2696 CD2 HSD 4 172 9.765 3.307 12.917 0.00 0.00 4AKE +ATOM 2697 HD2 HSD 4 172 9.723 2.460 12.248 0.00 0.00 4AKE +ATOM 2698 C HSD 4 172 11.307 6.966 10.129 0.00 0.00 4AKE +ATOM 2699 O HSD 4 172 11.916 7.960 10.510 0.00 0.00 4AKE +ATOM 2700 N GLN 4 173 11.423 6.523 8.866 0.00 0.00 4AKE +ATOM 2701 HN GLN 4 173 10.945 5.694 8.570 0.00 0.00 4AKE +ATOM 2702 CA GLN 4 173 12.229 7.224 7.883 0.00 0.00 4AKE +ATOM 2703 HA GLN 4 173 13.174 7.499 8.333 0.00 0.00 4AKE +ATOM 2704 CB GLN 4 173 12.496 6.310 6.662 0.00 0.00 4AKE +ATOM 2705 HB1 GLN 4 173 13.059 6.886 5.890 0.00 0.00 4AKE +ATOM 2706 HB2 GLN 4 173 11.522 6.009 6.215 0.00 0.00 4AKE +ATOM 2707 CG GLN 4 173 13.314 5.042 6.999 0.00 0.00 4AKE +ATOM 2708 HG1 GLN 4 173 12.833 4.454 7.807 0.00 0.00 4AKE +ATOM 2709 HG2 GLN 4 173 14.338 5.320 7.325 0.00 0.00 4AKE +ATOM 2710 CD GLN 4 173 13.452 4.154 5.761 0.00 0.00 4AKE +ATOM 2711 OE1 GLN 4 173 14.478 4.131 5.094 0.00 0.00 4AKE +ATOM 2712 NE2 GLN 4 173 12.371 3.400 5.451 0.00 0.00 4AKE +ATOM 2713 HE21 GLN 4 173 12.386 2.912 4.582 0.00 0.00 4AKE +ATOM 2714 HE22 GLN 4 173 11.567 3.419 6.034 0.00 0.00 4AKE +ATOM 2715 C GLN 4 173 11.577 8.518 7.397 0.00 0.00 4AKE +ATOM 2716 O GLN 4 173 12.190 9.584 7.374 0.00 0.00 4AKE +ATOM 2717 N MET 4 174 10.305 8.443 6.974 0.00 0.00 4AKE +ATOM 2718 HN MET 4 174 9.800 7.577 7.048 0.00 0.00 4AKE +ATOM 2719 CA MET 4 174 9.662 9.482 6.195 0.00 0.00 4AKE +ATOM 2720 HA MET 4 174 10.416 10.081 5.700 0.00 0.00 4AKE +ATOM 2721 CB MET 4 174 8.757 8.818 5.132 0.00 0.00 4AKE +ATOM 2722 HB1 MET 4 174 8.252 9.599 4.525 0.00 0.00 4AKE +ATOM 2723 HB2 MET 4 174 7.961 8.233 5.644 0.00 0.00 4AKE +ATOM 2724 CG MET 4 174 9.506 7.852 4.188 0.00 0.00 4AKE +ATOM 2725 HG1 MET 4 174 8.780 7.439 3.454 0.00 0.00 4AKE +ATOM 2726 HG2 MET 4 174 9.862 6.980 4.780 0.00 0.00 4AKE +ATOM 2727 SD MET 4 174 10.915 8.587 3.301 0.00 0.00 4AKE +ATOM 2728 CE MET 4 174 9.959 9.846 2.408 0.00 0.00 4AKE +ATOM 2729 HE1 MET 4 174 9.636 10.662 3.087 0.00 0.00 4AKE +ATOM 2730 HE2 MET 4 174 9.052 9.399 1.946 0.00 0.00 4AKE +ATOM 2731 HE3 MET 4 174 10.566 10.299 1.597 0.00 0.00 4AKE +ATOM 2732 C MET 4 174 8.811 10.441 7.007 0.00 0.00 4AKE +ATOM 2733 O MET 4 174 8.826 11.653 6.799 0.00 0.00 4AKE +ATOM 2734 N THR 4 175 7.998 9.918 7.943 0.00 0.00 4AKE +ATOM 2735 HN THR 4 175 8.043 8.937 8.132 0.00 0.00 4AKE +ATOM 2736 CA THR 4 175 6.988 10.709 8.646 0.00 0.00 4AKE +ATOM 2737 HA THR 4 175 6.700 11.538 8.016 0.00 0.00 4AKE +ATOM 2738 CB THR 4 175 5.725 9.920 8.972 0.00 0.00 4AKE +ATOM 2739 HB THR 4 175 5.956 9.178 9.768 0.00 0.00 4AKE +ATOM 2740 OG1 THR 4 175 5.245 9.219 7.833 0.00 0.00 4AKE +ATOM 2741 HG1 THR 4 175 5.402 9.836 7.093 0.00 0.00 4AKE +ATOM 2742 CG2 THR 4 175 4.573 10.840 9.397 0.00 0.00 4AKE +ATOM 2743 HG21 THR 4 175 4.355 11.573 8.591 0.00 0.00 4AKE +ATOM 2744 HG22 THR 4 175 4.825 11.405 10.318 0.00 0.00 4AKE +ATOM 2745 HG23 THR 4 175 3.659 10.244 9.589 0.00 0.00 4AKE +ATOM 2746 C THR 4 175 7.516 11.323 9.926 0.00 0.00 4AKE +ATOM 2747 O THR 4 175 7.211 12.466 10.248 0.00 0.00 4AKE +ATOM 2748 N ALA 4 176 8.352 10.591 10.690 0.00 0.00 4AKE +ATOM 2749 HN ALA 4 176 8.563 9.644 10.427 0.00 0.00 4AKE +ATOM 2750 CA ALA 4 176 8.993 11.060 11.912 0.00 0.00 4AKE +ATOM 2751 HA ALA 4 176 8.205 11.152 12.648 0.00 0.00 4AKE +ATOM 2752 CB ALA 4 176 9.976 9.990 12.429 0.00 0.00 4AKE +ATOM 2753 HB1 ALA 4 176 10.813 9.838 11.715 0.00 0.00 4AKE +ATOM 2754 HB2 ALA 4 176 9.451 9.020 12.554 0.00 0.00 4AKE +ATOM 2755 HB3 ALA 4 176 10.403 10.286 13.411 0.00 0.00 4AKE +ATOM 2756 C ALA 4 176 9.670 12.445 11.880 0.00 0.00 4AKE +ATOM 2757 O ALA 4 176 9.532 13.166 12.873 0.00 0.00 4AKE +ATOM 2758 N PRO 4 177 10.356 12.937 10.834 0.00 0.00 4AKE +ATOM 2759 CD PRO 4 177 10.892 12.136 9.725 0.00 0.00 4AKE +ATOM 2760 HD1 PRO 4 177 10.142 12.133 8.904 0.00 0.00 4AKE +ATOM 2761 HD2 PRO 4 177 11.135 11.090 10.014 0.00 0.00 4AKE +ATOM 2762 CA PRO 4 177 10.918 14.289 10.838 0.00 0.00 4AKE +ATOM 2763 HA PRO 4 177 11.539 14.380 11.718 0.00 0.00 4AKE +ATOM 2764 CB PRO 4 177 11.725 14.345 9.527 0.00 0.00 4AKE +ATOM 2765 HB1 PRO 4 177 12.595 15.029 9.602 0.00 0.00 4AKE +ATOM 2766 HB2 PRO 4 177 11.075 14.670 8.683 0.00 0.00 4AKE +ATOM 2767 CG PRO 4 177 12.136 12.894 9.280 0.00 0.00 4AKE +ATOM 2768 HG1 PRO 4 177 12.396 12.685 8.221 0.00 0.00 4AKE +ATOM 2769 HG2 PRO 4 177 12.994 12.614 9.931 0.00 0.00 4AKE +ATOM 2770 C PRO 4 177 9.888 15.415 10.902 0.00 0.00 4AKE +ATOM 2771 O PRO 4 177 10.270 16.559 11.146 0.00 0.00 4AKE +ATOM 2772 N LEU 4 178 8.579 15.137 10.722 0.00 0.00 4AKE +ATOM 2773 HN LEU 4 178 8.283 14.205 10.506 0.00 0.00 4AKE +ATOM 2774 CA LEU 4 178 7.527 16.135 10.836 0.00 0.00 4AKE +ATOM 2775 HA LEU 4 178 7.834 16.994 10.263 0.00 0.00 4AKE +ATOM 2776 CB LEU 4 178 6.184 15.619 10.273 0.00 0.00 4AKE +ATOM 2777 HB1 LEU 4 178 5.366 16.318 10.564 0.00 0.00 4AKE +ATOM 2778 HB2 LEU 4 178 5.955 14.630 10.725 0.00 0.00 4AKE +ATOM 2779 CG LEU 4 178 6.143 15.498 8.738 0.00 0.00 4AKE +ATOM 2780 HG LEU 4 178 6.932 14.780 8.407 0.00 0.00 4AKE +ATOM 2781 CD1 LEU 4 178 4.782 14.951 8.297 0.00 0.00 4AKE +ATOM 2782 HD11 LEU 4 178 3.965 15.620 8.644 0.00 0.00 4AKE +ATOM 2783 HD12 LEU 4 178 4.610 13.938 8.715 0.00 0.00 4AKE +ATOM 2784 HD13 LEU 4 178 4.731 14.896 7.190 0.00 0.00 4AKE +ATOM 2785 CD2 LEU 4 178 6.394 16.847 8.048 0.00 0.00 4AKE +ATOM 2786 HD21 LEU 4 178 7.441 17.186 8.184 0.00 0.00 4AKE +ATOM 2787 HD22 LEU 4 178 5.715 17.627 8.452 0.00 0.00 4AKE +ATOM 2788 HD23 LEU 4 178 6.208 16.762 6.956 0.00 0.00 4AKE +ATOM 2789 C LEU 4 178 7.310 16.651 12.253 0.00 0.00 4AKE +ATOM 2790 O LEU 4 178 6.853 17.774 12.453 0.00 0.00 4AKE +ATOM 2791 N ILE 4 179 7.686 15.872 13.282 0.00 0.00 4AKE +ATOM 2792 HN ILE 4 179 8.035 14.952 13.110 0.00 0.00 4AKE +ATOM 2793 CA ILE 4 179 7.667 16.290 14.682 0.00 0.00 4AKE +ATOM 2794 HA ILE 4 179 6.666 16.612 14.943 0.00 0.00 4AKE +ATOM 2795 CB ILE 4 179 8.064 15.111 15.567 0.00 0.00 4AKE +ATOM 2796 HB ILE 4 179 9.019 14.680 15.187 0.00 0.00 4AKE +ATOM 2797 CG2 ILE 4 179 8.277 15.553 17.034 0.00 0.00 4AKE +ATOM 2798 HG21 ILE 4 179 7.360 16.035 17.434 0.00 0.00 4AKE +ATOM 2799 HG22 ILE 4 179 9.120 16.263 17.147 0.00 0.00 4AKE +ATOM 2800 HG23 ILE 4 179 8.487 14.674 17.680 0.00 0.00 4AKE +ATOM 2801 CG1 ILE 4 179 6.977 14.012 15.471 0.00 0.00 4AKE +ATOM 2802 HG11 ILE 4 179 6.669 13.863 14.414 0.00 0.00 4AKE +ATOM 2803 HG12 ILE 4 179 6.078 14.357 16.034 0.00 0.00 4AKE +ATOM 2804 CD ILE 4 179 7.433 12.659 16.026 0.00 0.00 4AKE +ATOM 2805 HD1 ILE 4 179 7.598 12.725 17.124 0.00 0.00 4AKE +ATOM 2806 HD2 ILE 4 179 8.376 12.334 15.539 0.00 0.00 4AKE +ATOM 2807 HD3 ILE 4 179 6.652 11.889 15.851 0.00 0.00 4AKE +ATOM 2808 C ILE 4 179 8.588 17.486 14.900 0.00 0.00 4AKE +ATOM 2809 O ILE 4 179 8.201 18.534 15.417 0.00 0.00 4AKE +ATOM 2810 N GLY 4 180 9.845 17.379 14.415 0.00 0.00 4AKE +ATOM 2811 HN GLY 4 180 10.113 16.518 13.994 0.00 0.00 4AKE +ATOM 2812 CA GLY 4 180 10.820 18.467 14.443 0.00 0.00 4AKE +ATOM 2813 HA1 GLY 4 180 11.757 18.081 14.075 0.00 0.00 4AKE +ATOM 2814 HA2 GLY 4 180 10.884 18.840 15.456 0.00 0.00 4AKE +ATOM 2815 C GLY 4 180 10.452 19.638 13.569 0.00 0.00 4AKE +ATOM 2816 O GLY 4 180 10.731 20.782 13.907 0.00 0.00 4AKE +ATOM 2817 N TYR 4 181 9.792 19.382 12.425 0.00 0.00 4AKE +ATOM 2818 HN TYR 4 181 9.639 18.432 12.159 0.00 0.00 4AKE +ATOM 2819 CA TYR 4 181 9.228 20.393 11.540 0.00 0.00 4AKE +ATOM 2820 HA TYR 4 181 10.032 21.035 11.207 0.00 0.00 4AKE +ATOM 2821 CB TYR 4 181 8.591 19.666 10.320 0.00 0.00 4AKE +ATOM 2822 HB1 TYR 4 181 7.671 19.130 10.625 0.00 0.00 4AKE +ATOM 2823 HB2 TYR 4 181 9.311 18.908 9.940 0.00 0.00 4AKE +ATOM 2824 CG TYR 4 181 8.210 20.549 9.165 0.00 0.00 4AKE +ATOM 2825 CD1 TYR 4 181 7.025 21.306 9.205 0.00 0.00 4AKE +ATOM 2826 HD1 TYR 4 181 6.413 21.311 10.094 0.00 0.00 4AKE +ATOM 2827 CE1 TYR 4 181 6.602 22.024 8.081 0.00 0.00 4AKE +ATOM 2828 HE1 TYR 4 181 5.686 22.593 8.107 0.00 0.00 4AKE +ATOM 2829 CZ TYR 4 181 7.341 21.962 6.898 0.00 0.00 4AKE +ATOM 2830 OH TYR 4 181 6.847 22.602 5.756 0.00 0.00 4AKE +ATOM 2831 HH TYR 4 181 7.460 22.409 4.995 0.00 0.00 4AKE +ATOM 2832 CD2 TYR 4 181 8.964 20.531 7.978 0.00 0.00 4AKE +ATOM 2833 HD2 TYR 4 181 9.865 19.942 7.919 0.00 0.00 4AKE +ATOM 2834 CE2 TYR 4 181 8.525 21.226 6.843 0.00 0.00 4AKE +ATOM 2835 HE2 TYR 4 181 9.081 21.177 5.914 0.00 0.00 4AKE +ATOM 2836 C TYR 4 181 8.206 21.282 12.255 0.00 0.00 4AKE +ATOM 2837 O TYR 4 181 8.353 22.498 12.333 0.00 0.00 4AKE +ATOM 2838 N TYR 4 182 7.141 20.695 12.827 0.00 0.00 4AKE +ATOM 2839 HN TYR 4 182 7.021 19.700 12.781 0.00 0.00 4AKE +ATOM 2840 CA TYR 4 182 6.076 21.463 13.448 0.00 0.00 4AKE +ATOM 2841 HA TYR 4 182 5.922 22.360 12.862 0.00 0.00 4AKE +ATOM 2842 CB TYR 4 182 4.769 20.654 13.494 0.00 0.00 4AKE +ATOM 2843 HB1 TYR 4 182 4.012 21.152 14.134 0.00 0.00 4AKE +ATOM 2844 HB2 TYR 4 182 4.966 19.631 13.877 0.00 0.00 4AKE +ATOM 2845 CG TYR 4 182 4.207 20.569 12.111 0.00 0.00 4AKE +ATOM 2846 CD1 TYR 4 182 3.766 21.736 11.464 0.00 0.00 4AKE +ATOM 2847 HD1 TYR 4 182 3.787 22.683 11.985 0.00 0.00 4AKE +ATOM 2848 CE1 TYR 4 182 3.338 21.689 10.133 0.00 0.00 4AKE +ATOM 2849 HE1 TYR 4 182 3.026 22.594 9.635 0.00 0.00 4AKE +ATOM 2850 CZ TYR 4 182 3.330 20.470 9.453 0.00 0.00 4AKE +ATOM 2851 OH TYR 4 182 2.933 20.436 8.110 0.00 0.00 4AKE +ATOM 2852 HH TYR 4 182 3.043 21.316 7.743 0.00 0.00 4AKE +ATOM 2853 CD2 TYR 4 182 4.166 19.346 11.428 0.00 0.00 4AKE +ATOM 2854 HD2 TYR 4 182 4.499 18.446 11.923 0.00 0.00 4AKE +ATOM 2855 CE2 TYR 4 182 3.729 19.294 10.098 0.00 0.00 4AKE +ATOM 2856 HE2 TYR 4 182 3.727 18.357 9.563 0.00 0.00 4AKE +ATOM 2857 C TYR 4 182 6.394 21.986 14.832 0.00 0.00 4AKE +ATOM 2858 O TYR 4 182 5.824 22.993 15.251 0.00 0.00 4AKE +ATOM 2859 N SER 4 183 7.357 21.375 15.550 0.00 0.00 4AKE +ATOM 2860 HN SER 4 183 7.720 20.488 15.262 0.00 0.00 4AKE +ATOM 2861 CA SER 4 183 7.970 21.985 16.732 0.00 0.00 4AKE +ATOM 2862 HA SER 4 183 7.196 22.184 17.460 0.00 0.00 4AKE +ATOM 2863 CB SER 4 183 9.055 21.094 17.388 0.00 0.00 4AKE +ATOM 2864 HB1 SER 4 183 9.498 21.623 18.265 0.00 0.00 4AKE +ATOM 2865 HB2 SER 4 183 9.875 20.881 16.668 0.00 0.00 4AKE +ATOM 2866 OG SER 4 183 8.485 19.865 17.842 0.00 0.00 4AKE +ATOM 2867 HG1 SER 4 183 8.254 19.337 17.058 0.00 0.00 4AKE +ATOM 2868 C SER 4 183 8.604 23.318 16.375 0.00 0.00 4AKE +ATOM 2869 O SER 4 183 8.362 24.335 17.011 0.00 0.00 4AKE +ATOM 2870 N LYS 4 184 9.345 23.349 15.249 0.00 0.00 4AKE +ATOM 2871 HN LYS 4 184 9.522 22.506 14.747 0.00 0.00 4AKE +ATOM 2872 CA LYS 4 184 9.942 24.549 14.699 0.00 0.00 4AKE +ATOM 2873 HA LYS 4 184 10.567 24.968 15.479 0.00 0.00 4AKE +ATOM 2874 CB LYS 4 184 10.818 24.163 13.487 0.00 0.00 4AKE +ATOM 2875 HB1 LYS 4 184 10.268 24.315 12.531 0.00 0.00 4AKE +ATOM 2876 HB2 LYS 4 184 11.053 23.079 13.548 0.00 0.00 4AKE +ATOM 2877 CG LYS 4 184 12.135 24.928 13.492 0.00 0.00 4AKE +ATOM 2878 HG1 LYS 4 184 12.637 24.709 14.467 0.00 0.00 4AKE +ATOM 2879 HG2 LYS 4 184 11.893 26.016 13.465 0.00 0.00 4AKE +ATOM 2880 CD LYS 4 184 13.033 24.537 12.314 0.00 0.00 4AKE +ATOM 2881 HD1 LYS 4 184 12.404 24.470 11.394 0.00 0.00 4AKE +ATOM 2882 HD2 LYS 4 184 13.452 23.520 12.492 0.00 0.00 4AKE +ATOM 2883 CE LYS 4 184 14.137 25.561 12.081 0.00 0.00 4AKE +ATOM 2884 HE1 LYS 4 184 13.687 26.525 11.751 0.00 0.00 4AKE +ATOM 2885 HE2 LYS 4 184 14.859 25.212 11.313 0.00 0.00 4AKE +ATOM 2886 NZ LYS 4 184 14.840 25.791 13.362 0.00 0.00 4AKE +ATOM 2887 HZ1 LYS 4 184 15.300 24.914 13.677 0.00 0.00 4AKE +ATOM 2888 HZ2 LYS 4 184 14.132 26.047 14.089 0.00 0.00 4AKE +ATOM 2889 HZ3 LYS 4 184 15.536 26.555 13.280 0.00 0.00 4AKE +ATOM 2890 C LYS 4 184 8.954 25.640 14.279 0.00 0.00 4AKE +ATOM 2891 O LYS 4 184 9.190 26.832 14.475 0.00 0.00 4AKE +ATOM 2892 N GLU 4 185 7.801 25.259 13.691 0.00 0.00 4AKE +ATOM 2893 HN GLU 4 185 7.676 24.303 13.433 0.00 0.00 4AKE +ATOM 2894 CA GLU 4 185 6.715 26.185 13.398 0.00 0.00 4AKE +ATOM 2895 HA GLU 4 185 7.123 27.019 12.842 0.00 0.00 4AKE +ATOM 2896 CB GLU 4 185 5.590 25.526 12.555 0.00 0.00 4AKE +ATOM 2897 HB1 GLU 4 185 4.786 26.277 12.372 0.00 0.00 4AKE +ATOM 2898 HB2 GLU 4 185 5.146 24.698 13.152 0.00 0.00 4AKE +ATOM 2899 CG GLU 4 185 6.023 24.946 11.181 0.00 0.00 4AKE +ATOM 2900 HG1 GLU 4 185 5.157 24.421 10.726 0.00 0.00 4AKE +ATOM 2901 HG2 GLU 4 185 6.838 24.206 11.315 0.00 0.00 4AKE +ATOM 2902 CD GLU 4 185 6.494 25.967 10.158 0.00 0.00 4AKE +ATOM 2903 OE1 GLU 4 185 5.721 26.882 9.763 0.00 0.00 4AKE +ATOM 2904 OE2 GLU 4 185 7.624 25.808 9.627 0.00 0.00 4AKE +ATOM 2905 C GLU 4 185 6.085 26.762 14.669 0.00 0.00 4AKE +ATOM 2906 O GLU 4 185 5.751 27.940 14.732 0.00 0.00 4AKE +ATOM 2907 N ALA 4 186 5.925 25.944 15.731 0.00 0.00 4AKE +ATOM 2908 HN ALA 4 186 6.180 24.978 15.667 0.00 0.00 4AKE +ATOM 2909 CA ALA 4 186 5.420 26.382 17.021 0.00 0.00 4AKE +ATOM 2910 HA ALA 4 186 4.529 26.968 16.848 0.00 0.00 4AKE +ATOM 2911 CB ALA 4 186 5.049 25.155 17.874 0.00 0.00 4AKE +ATOM 2912 HB1 ALA 4 186 5.948 24.532 18.075 0.00 0.00 4AKE +ATOM 2913 HB2 ALA 4 186 4.308 24.538 17.326 0.00 0.00 4AKE +ATOM 2914 HB3 ALA 4 186 4.608 25.473 18.842 0.00 0.00 4AKE +ATOM 2915 C ALA 4 186 6.381 27.288 17.788 0.00 0.00 4AKE +ATOM 2916 O ALA 4 186 5.950 28.241 18.436 0.00 0.00 4AKE +ATOM 2917 N GLU 4 187 7.701 27.031 17.695 0.00 0.00 4AKE +ATOM 2918 HN GLU 4 187 8.006 26.167 17.283 0.00 0.00 4AKE +ATOM 2919 CA GLU 4 187 8.775 27.911 18.141 0.00 0.00 4AKE +ATOM 2920 HA GLU 4 187 8.665 28.087 19.201 0.00 0.00 4AKE +ATOM 2921 CB GLU 4 187 10.149 27.258 17.839 0.00 0.00 4AKE +ATOM 2922 HB1 GLU 4 187 10.952 28.028 17.795 0.00 0.00 4AKE +ATOM 2923 HB2 GLU 4 187 10.089 26.782 16.837 0.00 0.00 4AKE +ATOM 2924 CG GLU 4 187 10.618 26.192 18.859 0.00 0.00 4AKE +ATOM 2925 HG1 GLU 4 187 9.792 25.492 19.100 0.00 0.00 4AKE +ATOM 2926 HG2 GLU 4 187 10.946 26.679 19.798 0.00 0.00 4AKE +ATOM 2927 CD GLU 4 187 11.783 25.365 18.306 0.00 0.00 4AKE +ATOM 2928 OE1 GLU 4 187 12.611 25.906 17.517 0.00 0.00 4AKE +ATOM 2929 OE2 GLU 4 187 11.842 24.155 18.639 0.00 0.00 4AKE +ATOM 2930 C GLU 4 187 8.745 29.281 17.463 0.00 0.00 4AKE +ATOM 2931 O GLU 4 187 8.930 30.315 18.101 0.00 0.00 4AKE +ATOM 2932 N ALA 4 188 8.496 29.322 16.138 0.00 0.00 4AKE +ATOM 2933 HN ALA 4 188 8.433 28.467 15.624 0.00 0.00 4AKE +ATOM 2934 CA ALA 4 188 8.306 30.558 15.400 0.00 0.00 4AKE +ATOM 2935 HA ALA 4 188 9.114 31.231 15.651 0.00 0.00 4AKE +ATOM 2936 CB ALA 4 188 8.336 30.253 13.887 0.00 0.00 4AKE +ATOM 2937 HB1 ALA 4 188 7.504 29.574 13.608 0.00 0.00 4AKE +ATOM 2938 HB2 ALA 4 188 9.294 29.760 13.621 0.00 0.00 4AKE +ATOM 2939 HB3 ALA 4 188 8.237 31.191 13.299 0.00 0.00 4AKE +ATOM 2940 C ALA 4 188 7.008 31.286 15.760 0.00 0.00 4AKE +ATOM 2941 O ALA 4 188 6.953 32.515 15.798 0.00 0.00 4AKE +ATOM 2942 N GLY 4 189 5.936 30.521 16.045 0.00 0.00 4AKE +ATOM 2943 HN GLY 4 189 6.053 29.528 16.010 0.00 0.00 4AKE +ATOM 2944 CA GLY 4 189 4.651 31.042 16.503 0.00 0.00 4AKE +ATOM 2945 HA1 GLY 4 189 4.709 32.114 16.626 0.00 0.00 4AKE +ATOM 2946 HA2 GLY 4 189 4.413 30.528 17.422 0.00 0.00 4AKE +ATOM 2947 C GLY 4 189 3.527 30.778 15.545 0.00 0.00 4AKE +ATOM 2948 O GLY 4 189 2.392 31.194 15.769 0.00 0.00 4AKE +ATOM 2949 N ASN 4 190 3.799 30.054 14.449 0.00 0.00 4AKE +ATOM 2950 HN ASN 4 190 4.730 29.705 14.335 0.00 0.00 4AKE +ATOM 2951 CA ASN 4 190 2.871 29.832 13.353 0.00 0.00 4AKE +ATOM 2952 HA ASN 4 190 2.205 30.684 13.276 0.00 0.00 4AKE +ATOM 2953 CB ASN 4 190 3.630 29.630 12.011 0.00 0.00 4AKE +ATOM 2954 HB1 ASN 4 190 2.921 29.305 11.220 0.00 0.00 4AKE +ATOM 2955 HB2 ASN 4 190 4.409 28.848 12.128 0.00 0.00 4AKE +ATOM 2956 CG ASN 4 190 4.316 30.919 11.566 0.00 0.00 4AKE +ATOM 2957 OD1 ASN 4 190 5.115 31.539 12.246 0.00 0.00 4AKE +ATOM 2958 ND2 ASN 4 190 4.006 31.347 10.314 0.00 0.00 4AKE +ATOM 2959 HD21 ASN 4 190 4.436 32.203 10.042 0.00 0.00 4AKE +ATOM 2960 HD22 ASN 4 190 3.372 30.829 9.756 0.00 0.00 4AKE +ATOM 2961 C ASN 4 190 1.974 28.619 13.571 0.00 0.00 4AKE +ATOM 2962 O ASN 4 190 1.207 28.238 12.692 0.00 0.00 4AKE +ATOM 2963 N THR 4 191 2.047 27.980 14.753 0.00 0.00 4AKE +ATOM 2964 HN THR 4 191 2.664 28.316 15.461 0.00 0.00 4AKE +ATOM 2965 CA THR 4 191 1.127 26.918 15.125 0.00 0.00 4AKE +ATOM 2966 HA THR 4 191 0.127 27.286 14.937 0.00 0.00 4AKE +ATOM 2967 CB THR 4 191 1.324 25.611 14.352 0.00 0.00 4AKE +ATOM 2968 HB THR 4 191 1.561 25.867 13.292 0.00 0.00 4AKE +ATOM 2969 OG1 THR 4 191 0.127 24.849 14.354 0.00 0.00 4AKE +ATOM 2970 HG1 THR 4 191 -0.499 25.379 13.826 0.00 0.00 4AKE +ATOM 2971 CG2 THR 4 191 2.470 24.736 14.894 0.00 0.00 4AKE +ATOM 2972 HG21 THR 4 191 2.206 24.285 15.873 0.00 0.00 4AKE +ATOM 2973 HG22 THR 4 191 3.392 25.339 15.015 0.00 0.00 4AKE +ATOM 2974 HG23 THR 4 191 2.683 23.906 14.190 0.00 0.00 4AKE +ATOM 2975 C THR 4 191 1.232 26.672 16.614 0.00 0.00 4AKE +ATOM 2976 O THR 4 191 2.092 27.223 17.294 0.00 0.00 4AKE +ATOM 2977 N LYS 4 192 0.355 25.830 17.184 0.00 0.00 4AKE +ATOM 2978 HN LYS 4 192 -0.396 25.455 16.635 0.00 0.00 4AKE +ATOM 2979 CA LYS 4 192 0.450 25.396 18.558 0.00 0.00 4AKE +ATOM 2980 HA LYS 4 192 1.297 25.872 19.033 0.00 0.00 4AKE +ATOM 2981 CB LYS 4 192 -0.832 25.790 19.317 0.00 0.00 4AKE +ATOM 2982 HB1 LYS 4 192 -1.663 25.088 19.084 0.00 0.00 4AKE +ATOM 2983 HB2 LYS 4 192 -1.142 26.774 18.892 0.00 0.00 4AKE +ATOM 2984 CG LYS 4 192 -0.655 25.963 20.831 0.00 0.00 4AKE +ATOM 2985 HG1 LYS 4 192 0.392 26.286 21.038 0.00 0.00 4AKE +ATOM 2986 HG2 LYS 4 192 -0.823 24.989 21.344 0.00 0.00 4AKE +ATOM 2987 CD LYS 4 192 -1.622 27.046 21.330 0.00 0.00 4AKE +ATOM 2988 HD1 LYS 4 192 -2.662 26.710 21.107 0.00 0.00 4AKE +ATOM 2989 HD2 LYS 4 192 -1.423 27.954 20.709 0.00 0.00 4AKE +ATOM 2990 CE LYS 4 192 -1.476 27.396 22.806 0.00 0.00 4AKE +ATOM 2991 HE1 LYS 4 192 -0.425 27.681 23.039 0.00 0.00 4AKE +ATOM 2992 HE2 LYS 4 192 -1.777 26.542 23.451 0.00 0.00 4AKE +ATOM 2993 NZ LYS 4 192 -2.351 28.551 23.102 0.00 0.00 4AKE +ATOM 2994 HZ1 LYS 4 192 -3.335 28.298 22.867 0.00 0.00 4AKE +ATOM 2995 HZ2 LYS 4 192 -2.062 29.354 22.505 0.00 0.00 4AKE +ATOM 2996 HZ3 LYS 4 192 -2.285 28.816 24.104 0.00 0.00 4AKE +ATOM 2997 C LYS 4 192 0.682 23.900 18.612 0.00 0.00 4AKE +ATOM 2998 O LYS 4 192 -0.128 23.102 18.150 0.00 0.00 4AKE +ATOM 2999 N TYR 4 193 1.823 23.466 19.171 0.00 0.00 4AKE +ATOM 3000 HN TYR 4 193 2.484 24.089 19.572 0.00 0.00 4AKE +ATOM 3001 CA TYR 4 193 2.171 22.061 19.220 0.00 0.00 4AKE +ATOM 3002 HA TYR 4 193 1.633 21.524 18.449 0.00 0.00 4AKE +ATOM 3003 CB TYR 4 193 3.696 21.899 18.987 0.00 0.00 4AKE +ATOM 3004 HB1 TYR 4 193 4.287 22.141 19.896 0.00 0.00 4AKE +ATOM 3005 HB2 TYR 4 193 4.013 22.589 18.178 0.00 0.00 4AKE +ATOM 3006 CG TYR 4 193 4.038 20.514 18.526 0.00 0.00 4AKE +ATOM 3007 CD1 TYR 4 193 4.312 19.485 19.442 0.00 0.00 4AKE +ATOM 3008 HD1 TYR 4 193 4.290 19.685 20.502 0.00 0.00 4AKE +ATOM 3009 CE1 TYR 4 193 4.614 18.194 18.984 0.00 0.00 4AKE +ATOM 3010 HE1 TYR 4 193 4.824 17.404 19.690 0.00 0.00 4AKE +ATOM 3011 CZ TYR 4 193 4.647 17.933 17.609 0.00 0.00 4AKE +ATOM 3012 OH TYR 4 193 4.943 16.659 17.103 0.00 0.00 4AKE +ATOM 3013 HH TYR 4 193 5.143 16.077 17.882 0.00 0.00 4AKE +ATOM 3014 CD2 TYR 4 193 4.078 20.237 17.152 0.00 0.00 4AKE +ATOM 3015 HD2 TYR 4 193 3.878 21.027 16.444 0.00 0.00 4AKE +ATOM 3016 CE2 TYR 4 193 4.377 18.948 16.698 0.00 0.00 4AKE +ATOM 3017 HE2 TYR 4 193 4.402 18.715 15.648 0.00 0.00 4AKE +ATOM 3018 C TYR 4 193 1.769 21.476 20.563 0.00 0.00 4AKE +ATOM 3019 O TYR 4 193 2.018 22.067 21.613 0.00 0.00 4AKE +ATOM 3020 N ALA 4 194 1.133 20.295 20.568 0.00 0.00 4AKE +ATOM 3021 HN ALA 4 194 0.863 19.842 19.712 0.00 0.00 4AKE +ATOM 3022 CA ALA 4 194 0.919 19.568 21.793 0.00 0.00 4AKE +ATOM 3023 HA ALA 4 194 1.710 19.813 22.492 0.00 0.00 4AKE +ATOM 3024 CB ALA 4 194 -0.440 19.899 22.436 0.00 0.00 4AKE +ATOM 3025 HB1 ALA 4 194 -1.269 19.619 21.755 0.00 0.00 4AKE +ATOM 3026 HB2 ALA 4 194 -0.503 20.989 22.636 0.00 0.00 4AKE +ATOM 3027 HB3 ALA 4 194 -0.570 19.356 23.396 0.00 0.00 4AKE +ATOM 3028 C ALA 4 194 1.035 18.082 21.541 0.00 0.00 4AKE +ATOM 3029 O ALA 4 194 0.714 17.565 20.476 0.00 0.00 4AKE +ATOM 3030 N LYS 4 195 1.525 17.362 22.553 0.00 0.00 4AKE +ATOM 3031 HN LYS 4 195 1.748 17.783 23.423 0.00 0.00 4AKE +ATOM 3032 CA LYS 4 195 1.741 15.943 22.502 0.00 0.00 4AKE +ATOM 3033 HA LYS 4 195 1.490 15.537 21.533 0.00 0.00 4AKE +ATOM 3034 CB LYS 4 195 3.222 15.694 22.832 0.00 0.00 4AKE +ATOM 3035 HB1 LYS 4 195 3.439 16.112 23.840 0.00 0.00 4AKE +ATOM 3036 HB2 LYS 4 195 3.840 16.254 22.091 0.00 0.00 4AKE +ATOM 3037 CG LYS 4 195 3.684 14.242 22.795 0.00 0.00 4AKE +ATOM 3038 HG1 LYS 4 195 3.641 13.852 21.749 0.00 0.00 4AKE +ATOM 3039 HG2 LYS 4 195 3.025 13.591 23.415 0.00 0.00 4AKE +ATOM 3040 CD LYS 4 195 5.128 14.162 23.309 0.00 0.00 4AKE +ATOM 3041 HD1 LYS 4 195 5.140 14.529 24.359 0.00 0.00 4AKE +ATOM 3042 HD2 LYS 4 195 5.767 14.820 22.678 0.00 0.00 4AKE +ATOM 3043 CE LYS 4 195 5.625 12.732 23.237 0.00 0.00 4AKE +ATOM 3044 HE1 LYS 4 195 5.689 12.368 22.187 0.00 0.00 4AKE +ATOM 3045 HE2 LYS 4 195 4.898 12.115 23.809 0.00 0.00 4AKE +ATOM 3046 NZ LYS 4 195 6.935 12.535 23.869 0.00 0.00 4AKE +ATOM 3047 HZ1 LYS 4 195 6.874 12.793 24.870 0.00 0.00 4AKE +ATOM 3048 HZ2 LYS 4 195 7.642 13.094 23.356 0.00 0.00 4AKE +ATOM 3049 HZ3 LYS 4 195 7.120 11.505 23.783 0.00 0.00 4AKE +ATOM 3050 C LYS 4 195 0.843 15.305 23.536 0.00 0.00 4AKE +ATOM 3051 O LYS 4 195 0.766 15.774 24.671 0.00 0.00 4AKE +ATOM 3052 N VAL 4 196 0.120 14.240 23.160 0.00 0.00 4AKE +ATOM 3053 HN VAL 4 196 0.203 13.870 22.227 0.00 0.00 4AKE +ATOM 3054 CA VAL 4 196 -0.736 13.505 24.067 0.00 0.00 4AKE +ATOM 3055 HA VAL 4 196 -0.730 13.982 25.036 0.00 0.00 4AKE +ATOM 3056 CB VAL 4 196 -2.201 13.421 23.621 0.00 0.00 4AKE +ATOM 3057 HB VAL 4 196 -2.798 12.950 24.439 0.00 0.00 4AKE +ATOM 3058 CG1 VAL 4 196 -2.732 14.849 23.393 0.00 0.00 4AKE +ATOM 3059 HG11 VAL 4 196 -2.232 15.311 22.514 0.00 0.00 4AKE +ATOM 3060 HG12 VAL 4 196 -2.543 15.486 24.282 0.00 0.00 4AKE +ATOM 3061 HG13 VAL 4 196 -3.824 14.821 23.197 0.00 0.00 4AKE +ATOM 3062 CG2 VAL 4 196 -2.390 12.579 22.344 0.00 0.00 4AKE +ATOM 3063 HG21 VAL 4 196 -2.072 11.526 22.502 0.00 0.00 4AKE +ATOM 3064 HG22 VAL 4 196 -1.806 13.006 21.503 0.00 0.00 4AKE +ATOM 3065 HG23 VAL 4 196 -3.460 12.572 22.051 0.00 0.00 4AKE +ATOM 3066 C VAL 4 196 -0.162 12.123 24.271 0.00 0.00 4AKE +ATOM 3067 O VAL 4 196 0.458 11.541 23.381 0.00 0.00 4AKE +ATOM 3068 N ASP 4 197 -0.381 11.552 25.468 0.00 0.00 4AKE +ATOM 3069 HN ASP 4 197 -0.863 12.029 26.191 0.00 0.00 4AKE +ATOM 3070 CA ASP 4 197 -0.123 10.158 25.736 0.00 0.00 4AKE +ATOM 3071 HA ASP 4 197 0.811 9.860 25.273 0.00 0.00 4AKE +ATOM 3072 CB ASP 4 197 -0.030 9.952 27.270 0.00 0.00 4AKE +ATOM 3073 HB1 ASP 4 197 -0.969 10.282 27.757 0.00 0.00 4AKE +ATOM 3074 HB2 ASP 4 197 0.813 10.552 27.669 0.00 0.00 4AKE +ATOM 3075 CG ASP 4 197 0.208 8.514 27.694 0.00 0.00 4AKE +ATOM 3076 OD1 ASP 4 197 0.223 7.599 26.830 0.00 0.00 4AKE +ATOM 3077 OD2 ASP 4 197 0.325 8.318 28.925 0.00 0.00 4AKE +ATOM 3078 C ASP 4 197 -1.251 9.358 25.094 0.00 0.00 4AKE +ATOM 3079 O ASP 4 197 -2.420 9.448 25.471 0.00 0.00 4AKE +ATOM 3080 N GLY 4 198 -0.918 8.573 24.058 0.00 0.00 4AKE +ATOM 3081 HN GLY 4 198 0.048 8.504 23.775 0.00 0.00 4AKE +ATOM 3082 CA GLY 4 198 -1.889 7.775 23.343 0.00 0.00 4AKE +ATOM 3083 HA1 GLY 4 198 -1.532 7.681 22.330 0.00 0.00 4AKE +ATOM 3084 HA2 GLY 4 198 -2.865 8.237 23.404 0.00 0.00 4AKE +ATOM 3085 C GLY 4 198 -2.007 6.389 23.903 0.00 0.00 4AKE +ATOM 3086 O GLY 4 198 -2.659 5.538 23.298 0.00 0.00 4AKE +ATOM 3087 N THR 4 199 -1.367 6.101 25.058 0.00 0.00 4AKE +ATOM 3088 HN THR 4 199 -0.798 6.798 25.527 0.00 0.00 4AKE +ATOM 3089 CA THR 4 199 -1.472 4.816 25.746 0.00 0.00 4AKE +ATOM 3090 HA THR 4 199 -1.641 4.057 25.004 0.00 0.00 4AKE +ATOM 3091 CB THR 4 199 -0.236 4.361 26.518 0.00 0.00 4AKE +ATOM 3092 HB THR 4 199 -0.392 3.306 26.853 0.00 0.00 4AKE +ATOM 3093 OG1 THR 4 199 0.065 5.114 27.679 0.00 0.00 4AKE +ATOM 3094 HG1 THR 4 199 0.214 6.061 27.418 0.00 0.00 4AKE +ATOM 3095 CG2 THR 4 199 0.979 4.407 25.593 0.00 0.00 4AKE +ATOM 3096 HG21 THR 4 199 1.205 5.456 25.297 0.00 0.00 4AKE +ATOM 3097 HG22 THR 4 199 0.792 3.808 24.680 0.00 0.00 4AKE +ATOM 3098 HG23 THR 4 199 1.870 4.002 26.119 0.00 0.00 4AKE +ATOM 3099 C THR 4 199 -2.660 4.755 26.664 0.00 0.00 4AKE +ATOM 3100 O THR 4 199 -3.188 3.670 26.910 0.00 0.00 4AKE +ATOM 3101 N LYS 4 200 -3.124 5.924 27.142 0.00 0.00 4AKE +ATOM 3102 HN LYS 4 200 -2.619 6.762 26.942 0.00 0.00 4AKE +ATOM 3103 CA LYS 4 200 -4.283 6.077 27.992 0.00 0.00 4AKE +ATOM 3104 HA LYS 4 200 -4.053 5.579 28.921 0.00 0.00 4AKE +ATOM 3105 CB LYS 4 200 -4.538 7.576 28.255 0.00 0.00 4AKE +ATOM 3106 HB1 LYS 4 200 -5.535 7.722 28.732 0.00 0.00 4AKE +ATOM 3107 HB2 LYS 4 200 -4.552 8.118 27.285 0.00 0.00 4AKE +ATOM 3108 CG LYS 4 200 -3.521 8.254 29.171 0.00 0.00 4AKE +ATOM 3109 HG1 LYS 4 200 -2.513 8.275 28.699 0.00 0.00 4AKE +ATOM 3110 HG2 LYS 4 200 -3.444 7.688 30.128 0.00 0.00 4AKE +ATOM 3111 CD LYS 4 200 -4.022 9.668 29.462 0.00 0.00 4AKE +ATOM 3112 HD1 LYS 4 200 -5.008 9.558 29.973 0.00 0.00 4AKE +ATOM 3113 HD2 LYS 4 200 -4.194 10.196 28.493 0.00 0.00 4AKE +ATOM 3114 CE LYS 4 200 -3.098 10.493 30.338 0.00 0.00 4AKE +ATOM 3115 HE1 LYS 4 200 -2.159 10.746 29.799 0.00 0.00 4AKE +ATOM 3116 HE2 LYS 4 200 -2.860 9.964 31.287 0.00 0.00 4AKE +ATOM 3117 NZ LYS 4 200 -3.822 11.725 30.659 0.00 0.00 4AKE +ATOM 3118 HZ1 LYS 4 200 -4.680 11.499 31.196 0.00 0.00 4AKE +ATOM 3119 HZ2 LYS 4 200 -4.152 12.154 29.738 0.00 0.00 4AKE +ATOM 3120 HZ3 LYS 4 200 -3.240 12.432 31.126 0.00 0.00 4AKE +ATOM 3121 C LYS 4 200 -5.587 5.506 27.421 0.00 0.00 4AKE +ATOM 3122 O LYS 4 200 -5.705 5.239 26.219 0.00 0.00 4AKE +ATOM 3123 N PRO 4 201 -6.627 5.338 28.235 0.00 0.00 4AKE +ATOM 3124 CD PRO 4 201 -6.527 5.166 29.692 0.00 0.00 4AKE +ATOM 3125 HD1 PRO 4 201 -6.555 6.164 30.189 0.00 0.00 4AKE +ATOM 3126 HD2 PRO 4 201 -5.605 4.622 29.994 0.00 0.00 4AKE +ATOM 3127 CA PRO 4 201 -7.944 4.986 27.731 0.00 0.00 4AKE +ATOM 3128 HA PRO 4 201 -7.848 4.062 27.181 0.00 0.00 4AKE +ATOM 3129 CB PRO 4 201 -8.783 4.854 29.015 0.00 0.00 4AKE +ATOM 3130 HB1 PRO 4 201 -9.642 4.166 28.901 0.00 0.00 4AKE +ATOM 3131 HB2 PRO 4 201 -9.140 5.854 29.355 0.00 0.00 4AKE +ATOM 3132 CG PRO 4 201 -7.773 4.363 30.055 0.00 0.00 4AKE +ATOM 3133 HG1 PRO 4 201 -8.093 4.565 31.101 0.00 0.00 4AKE +ATOM 3134 HG2 PRO 4 201 -7.569 3.279 29.923 0.00 0.00 4AKE +ATOM 3135 C PRO 4 201 -8.517 6.041 26.797 0.00 0.00 4AKE +ATOM 3136 O PRO 4 201 -8.275 7.230 26.977 0.00 0.00 4AKE +ATOM 3137 N VAL 4 202 -9.314 5.632 25.793 0.00 0.00 4AKE +ATOM 3138 HN VAL 4 202 -9.448 4.657 25.667 0.00 0.00 4AKE +ATOM 3139 CA VAL 4 202 -9.887 6.484 24.750 0.00 0.00 4AKE +ATOM 3140 HA VAL 4 202 -9.072 6.866 24.149 0.00 0.00 4AKE +ATOM 3141 CB VAL 4 202 -10.785 5.612 23.867 0.00 0.00 4AKE +ATOM 3142 HB VAL 4 202 -11.499 5.048 24.510 0.00 0.00 4AKE +ATOM 3143 CG1 VAL 4 202 -11.593 6.436 22.849 0.00 0.00 4AKE +ATOM 3144 HG11 VAL 4 202 -10.915 7.074 22.244 0.00 0.00 4AKE +ATOM 3145 HG12 VAL 4 202 -12.342 7.086 23.345 0.00 0.00 4AKE +ATOM 3146 HG13 VAL 4 202 -12.133 5.758 22.152 0.00 0.00 4AKE +ATOM 3147 CG2 VAL 4 202 -9.899 4.599 23.109 0.00 0.00 4AKE +ATOM 3148 HG21 VAL 4 202 -9.328 3.940 23.794 0.00 0.00 4AKE +ATOM 3149 HG22 VAL 4 202 -9.177 5.140 22.459 0.00 0.00 4AKE +ATOM 3150 HG23 VAL 4 202 -10.530 3.959 22.455 0.00 0.00 4AKE +ATOM 3151 C VAL 4 202 -10.625 7.718 25.287 0.00 0.00 4AKE +ATOM 3152 O VAL 4 202 -10.499 8.838 24.796 0.00 0.00 4AKE +ATOM 3153 N ALA 4 203 -11.390 7.556 26.383 0.00 0.00 4AKE +ATOM 3154 HN ALA 4 203 -11.460 6.658 26.799 0.00 0.00 4AKE +ATOM 3155 CA ALA 4 203 -12.064 8.652 27.050 0.00 0.00 4AKE +ATOM 3156 HA ALA 4 203 -12.583 9.231 26.298 0.00 0.00 4AKE +ATOM 3157 CB ALA 4 203 -13.094 8.076 28.038 0.00 0.00 4AKE +ATOM 3158 HB1 ALA 4 203 -12.586 7.495 28.838 0.00 0.00 4AKE +ATOM 3159 HB2 ALA 4 203 -13.799 7.404 27.505 0.00 0.00 4AKE +ATOM 3160 HB3 ALA 4 203 -13.677 8.894 28.512 0.00 0.00 4AKE +ATOM 3161 C ALA 4 203 -11.130 9.628 27.776 0.00 0.00 4AKE +ATOM 3162 O ALA 4 203 -11.419 10.819 27.883 0.00 0.00 4AKE +ATOM 3163 N GLU 4 204 -9.969 9.161 28.262 0.00 0.00 4AKE +ATOM 3164 HN GLU 4 204 -9.692 8.212 28.131 0.00 0.00 4AKE +ATOM 3165 CA GLU 4 204 -8.961 10.002 28.876 0.00 0.00 4AKE +ATOM 3166 HA GLU 4 204 -9.444 10.737 29.504 0.00 0.00 4AKE +ATOM 3167 CB GLU 4 204 -8.014 9.173 29.755 0.00 0.00 4AKE +ATOM 3168 HB1 GLU 4 204 -7.055 9.722 29.888 0.00 0.00 4AKE +ATOM 3169 HB2 GLU 4 204 -7.777 8.204 29.263 0.00 0.00 4AKE +ATOM 3170 CG GLU 4 204 -8.577 8.917 31.167 0.00 0.00 4AKE +ATOM 3171 HG1 GLU 4 204 -9.485 8.282 31.139 0.00 0.00 4AKE +ATOM 3172 HG2 GLU 4 204 -8.817 9.875 31.670 0.00 0.00 4AKE +ATOM 3173 CD GLU 4 204 -7.521 8.230 32.017 0.00 0.00 4AKE +ATOM 3174 OE1 GLU 4 204 -6.437 8.853 32.190 0.00 0.00 4AKE +ATOM 3175 OE2 GLU 4 204 -7.788 7.096 32.479 0.00 0.00 4AKE +ATOM 3176 C GLU 4 204 -8.165 10.781 27.842 0.00 0.00 4AKE +ATOM 3177 O GLU 4 204 -7.955 11.980 27.999 0.00 0.00 4AKE +ATOM 3178 N VAL 4 205 -7.767 10.144 26.717 0.00 0.00 4AKE +ATOM 3179 HN VAL 4 205 -7.874 9.150 26.646 0.00 0.00 4AKE +ATOM 3180 CA VAL 4 205 -7.171 10.839 25.574 0.00 0.00 4AKE +ATOM 3181 HA VAL 4 205 -6.290 11.353 25.934 0.00 0.00 4AKE +ATOM 3182 CB VAL 4 205 -6.761 9.906 24.434 0.00 0.00 4AKE +ATOM 3183 HB VAL 4 205 -7.663 9.428 23.986 0.00 0.00 4AKE +ATOM 3184 CG1 VAL 4 205 -5.998 10.702 23.351 0.00 0.00 4AKE +ATOM 3185 HG11 VAL 4 205 -5.106 11.190 23.803 0.00 0.00 4AKE +ATOM 3186 HG12 VAL 4 205 -6.630 11.487 22.889 0.00 0.00 4AKE +ATOM 3187 HG13 VAL 4 205 -5.647 10.017 22.553 0.00 0.00 4AKE +ATOM 3188 CG2 VAL 4 205 -5.835 8.803 24.971 0.00 0.00 4AKE +ATOM 3189 HG21 VAL 4 205 -6.337 8.168 25.727 0.00 0.00 4AKE +ATOM 3190 HG22 VAL 4 205 -4.932 9.257 25.435 0.00 0.00 4AKE +ATOM 3191 HG23 VAL 4 205 -5.497 8.142 24.146 0.00 0.00 4AKE +ATOM 3192 C VAL 4 205 -8.115 11.901 25.023 0.00 0.00 4AKE +ATOM 3193 O VAL 4 205 -7.718 13.037 24.753 0.00 0.00 4AKE +ATOM 3194 N ARG 4 206 -9.425 11.588 24.911 0.00 0.00 4AKE +ATOM 3195 HN ARG 4 206 -9.709 10.635 25.061 0.00 0.00 4AKE +ATOM 3196 CA ARG 4 206 -10.474 12.567 24.655 0.00 0.00 4AKE +ATOM 3197 HA ARG 4 206 -10.302 12.975 23.669 0.00 0.00 4AKE +ATOM 3198 CB ARG 4 206 -11.884 11.912 24.694 0.00 0.00 4AKE +ATOM 3199 HB1 ARG 4 206 -12.051 11.499 25.709 0.00 0.00 4AKE +ATOM 3200 HB2 ARG 4 206 -11.905 11.055 23.987 0.00 0.00 4AKE +ATOM 3201 CG ARG 4 206 -13.033 12.891 24.373 0.00 0.00 4AKE +ATOM 3202 HG1 ARG 4 206 -12.976 13.168 23.300 0.00 0.00 4AKE +ATOM 3203 HG2 ARG 4 206 -12.886 13.831 24.954 0.00 0.00 4AKE +ATOM 3204 CD ARG 4 206 -14.438 12.370 24.688 0.00 0.00 4AKE +ATOM 3205 HD1 ARG 4 206 -14.470 11.920 25.706 0.00 0.00 4AKE +ATOM 3206 HD2 ARG 4 206 -14.749 11.619 23.925 0.00 0.00 4AKE +ATOM 3207 NE ARG 4 206 -15.337 13.569 24.668 0.00 0.00 4AKE +ATOM 3208 HE ARG 4 206 -14.939 14.502 24.810 0.00 0.00 4AKE +ATOM 3209 CZ ARG 4 206 -16.644 13.549 24.397 0.00 0.00 4AKE +ATOM 3210 NH1 ARG 4 206 -17.335 12.418 24.301 0.00 0.00 4AKE +ATOM 3211 HH11 ARG 4 206 -16.864 11.566 24.446 0.00 0.00 4AKE +ATOM 3212 HH12 ARG 4 206 -18.281 12.458 24.001 0.00 0.00 4AKE +ATOM 3213 NH2 ARG 4 206 -17.268 14.704 24.222 0.00 0.00 4AKE +ATOM 3214 HH21 ARG 4 206 -18.167 14.711 23.802 0.00 0.00 4AKE +ATOM 3215 HH22 ARG 4 206 -16.711 15.526 24.344 0.00 0.00 4AKE +ATOM 3216 C ARG 4 206 -10.429 13.759 25.611 0.00 0.00 4AKE +ATOM 3217 O ARG 4 206 -10.400 14.905 25.175 0.00 0.00 4AKE +ATOM 3218 N ALA 4 207 -10.382 13.521 26.933 0.00 0.00 4AKE +ATOM 3219 HN ALA 4 207 -10.398 12.578 27.270 0.00 0.00 4AKE +ATOM 3220 CA ALA 4 207 -10.303 14.556 27.946 0.00 0.00 4AKE +ATOM 3221 HA ALA 4 207 -11.145 15.219 27.795 0.00 0.00 4AKE +ATOM 3222 CB ALA 4 207 -10.406 13.905 29.338 0.00 0.00 4AKE +ATOM 3223 HB1 ALA 4 207 -9.529 13.249 29.528 0.00 0.00 4AKE +ATOM 3224 HB2 ALA 4 207 -11.322 13.277 29.392 0.00 0.00 4AKE +ATOM 3225 HB3 ALA 4 207 -10.460 14.678 30.131 0.00 0.00 4AKE +ATOM 3226 C ALA 4 207 -9.048 15.434 27.898 0.00 0.00 4AKE +ATOM 3227 O ALA 4 207 -9.112 16.636 28.151 0.00 0.00 4AKE +ATOM 3228 N ASP 4 208 -7.866 14.868 27.583 0.00 0.00 4AKE +ATOM 3229 HN ASP 4 208 -7.786 13.871 27.487 0.00 0.00 4AKE +ATOM 3230 CA ASP 4 208 -6.654 15.647 27.382 0.00 0.00 4AKE +ATOM 3231 HA ASP 4 208 -6.547 16.343 28.198 0.00 0.00 4AKE +ATOM 3232 CB ASP 4 208 -5.401 14.761 27.324 0.00 0.00 4AKE +ATOM 3233 HB1 ASP 4 208 -4.494 15.371 27.122 0.00 0.00 4AKE +ATOM 3234 HB2 ASP 4 208 -5.496 14.000 26.518 0.00 0.00 4AKE +ATOM 3235 CG ASP 4 208 -5.184 14.059 28.638 0.00 0.00 4AKE +ATOM 3236 OD1 ASP 4 208 -5.491 14.604 29.739 0.00 0.00 4AKE +ATOM 3237 OD2 ASP 4 208 -4.629 12.938 28.566 0.00 0.00 4AKE +ATOM 3238 C ASP 4 208 -6.709 16.484 26.117 0.00 0.00 4AKE +ATOM 3239 O ASP 4 208 -6.301 17.644 26.108 0.00 0.00 4AKE +ATOM 3240 N LEU 4 209 -7.256 15.935 25.021 0.00 0.00 4AKE +ATOM 3241 HN LEU 4 209 -7.535 14.970 25.030 0.00 0.00 4AKE +ATOM 3242 CA LEU 4 209 -7.516 16.679 23.805 0.00 0.00 4AKE +ATOM 3243 HA LEU 4 209 -6.593 17.142 23.486 0.00 0.00 4AKE +ATOM 3244 CB LEU 4 209 -8.068 15.746 22.715 0.00 0.00 4AKE +ATOM 3245 HB1 LEU 4 209 -8.516 16.347 21.891 0.00 0.00 4AKE +ATOM 3246 HB2 LEU 4 209 -8.877 15.120 23.154 0.00 0.00 4AKE +ATOM 3247 CG LEU 4 209 -7.010 14.830 22.090 0.00 0.00 4AKE +ATOM 3248 HG LEU 4 209 -6.520 14.221 22.887 0.00 0.00 4AKE +ATOM 3249 CD1 LEU 4 209 -7.712 13.888 21.118 0.00 0.00 4AKE +ATOM 3250 HD11 LEU 4 209 -8.231 14.467 20.325 0.00 0.00 4AKE +ATOM 3251 HD12 LEU 4 209 -8.458 13.281 21.670 0.00 0.00 4AKE +ATOM 3252 HD13 LEU 4 209 -6.976 13.208 20.645 0.00 0.00 4AKE +ATOM 3253 CD2 LEU 4 209 -5.942 15.646 21.361 0.00 0.00 4AKE +ATOM 3254 HD21 LEU 4 209 -5.284 16.179 22.080 0.00 0.00 4AKE +ATOM 3255 HD22 LEU 4 209 -6.451 16.401 20.727 0.00 0.00 4AKE +ATOM 3256 HD23 LEU 4 209 -5.306 15.000 20.722 0.00 0.00 4AKE +ATOM 3257 C LEU 4 209 -8.492 17.826 23.992 0.00 0.00 4AKE +ATOM 3258 O LEU 4 209 -8.234 18.939 23.555 0.00 0.00 4AKE +ATOM 3259 N GLU 4 210 -9.620 17.574 24.690 0.00 0.00 4AKE +ATOM 3260 HN GLU 4 210 -9.834 16.635 24.967 0.00 0.00 4AKE +ATOM 3261 CA GLU 4 210 -10.594 18.585 25.069 0.00 0.00 4AKE +ATOM 3262 HA GLU 4 210 -10.983 18.989 24.145 0.00 0.00 4AKE +ATOM 3263 CB GLU 4 210 -11.783 17.915 25.839 0.00 0.00 4AKE +ATOM 3264 HB1 GLU 4 210 -11.790 18.219 26.906 0.00 0.00 4AKE +ATOM 3265 HB2 GLU 4 210 -11.662 16.813 25.805 0.00 0.00 4AKE +ATOM 3266 CG GLU 4 210 -13.136 18.265 25.169 0.00 0.00 4AKE +ATOM 3267 HG1 GLU 4 210 -13.025 18.199 24.073 0.00 0.00 4AKE +ATOM 3268 HG2 GLU 4 210 -13.324 19.330 25.418 0.00 0.00 4AKE +ATOM 3269 CD GLU 4 210 -14.398 17.458 25.500 0.00 0.00 4AKE +ATOM 3270 OE1 GLU 4 210 -14.497 16.225 25.249 0.00 0.00 4AKE +ATOM 3271 OE2 GLU 4 210 -15.374 18.166 25.862 0.00 0.00 4AKE +ATOM 3272 C GLU 4 210 -9.962 19.784 25.794 0.00 0.00 4AKE +ATOM 3273 O GLU 4 210 -10.169 20.939 25.432 0.00 0.00 4AKE +ATOM 3274 N LYS 4 211 -9.068 19.525 26.772 0.00 0.00 4AKE +ATOM 3275 HN LYS 4 211 -8.911 18.572 27.026 0.00 0.00 4AKE +ATOM 3276 CA LYS 4 211 -8.263 20.534 27.453 0.00 0.00 4AKE +ATOM 3277 HA LYS 4 211 -8.936 21.228 27.939 0.00 0.00 4AKE +ATOM 3278 CB LYS 4 211 -7.361 19.848 28.508 0.00 0.00 4AKE +ATOM 3279 HB1 LYS 4 211 -6.533 20.521 28.826 0.00 0.00 4AKE +ATOM 3280 HB2 LYS 4 211 -6.895 18.960 28.027 0.00 0.00 4AKE +ATOM 3281 CG LYS 4 211 -8.128 19.406 29.756 0.00 0.00 4AKE +ATOM 3282 HG1 LYS 4 211 -9.078 18.925 29.424 0.00 0.00 4AKE +ATOM 3283 HG2 LYS 4 211 -8.394 20.301 30.361 0.00 0.00 4AKE +ATOM 3284 CD LYS 4 211 -7.315 18.393 30.572 0.00 0.00 4AKE +ATOM 3285 HD1 LYS 4 211 -6.423 18.893 31.010 0.00 0.00 4AKE +ATOM 3286 HD2 LYS 4 211 -6.950 17.630 29.844 0.00 0.00 4AKE +ATOM 3287 CE LYS 4 211 -8.151 17.703 31.644 0.00 0.00 4AKE +ATOM 3288 HE1 LYS 4 211 -9.167 17.475 31.249 0.00 0.00 4AKE +ATOM 3289 HE2 LYS 4 211 -8.252 18.353 32.542 0.00 0.00 4AKE +ATOM 3290 NZ LYS 4 211 -7.505 16.428 32.020 0.00 0.00 4AKE +ATOM 3291 HZ1 LYS 4 211 -6.563 16.608 32.416 0.00 0.00 4AKE +ATOM 3292 HZ2 LYS 4 211 -7.376 15.838 31.164 0.00 0.00 4AKE +ATOM 3293 HZ3 LYS 4 211 -8.090 15.915 32.708 0.00 0.00 4AKE +ATOM 3294 C LYS 4 211 -7.337 21.397 26.587 0.00 0.00 4AKE +ATOM 3295 O LYS 4 211 -7.040 22.531 26.927 0.00 0.00 4AKE +ATOM 3296 N ILE 4 212 -6.817 20.855 25.470 0.00 0.00 4AKE +ATOM 3297 HN ILE 4 212 -7.067 19.928 25.201 0.00 0.00 4AKE +ATOM 3298 CA ILE 4 212 -5.863 21.557 24.621 0.00 0.00 4AKE +ATOM 3299 HA ILE 4 212 -5.241 22.190 25.237 0.00 0.00 4AKE +ATOM 3300 CB ILE 4 212 -4.947 20.529 23.941 0.00 0.00 4AKE +ATOM 3301 HB ILE 4 212 -5.589 19.723 23.511 0.00 0.00 4AKE +ATOM 3302 CG2 ILE 4 212 -4.112 21.156 22.802 0.00 0.00 4AKE +ATOM 3303 HG21 ILE 4 212 -3.561 22.045 23.172 0.00 0.00 4AKE +ATOM 3304 HG22 ILE 4 212 -4.763 21.462 21.955 0.00 0.00 4AKE +ATOM 3305 HG23 ILE 4 212 -3.378 20.421 22.415 0.00 0.00 4AKE +ATOM 3306 CG1 ILE 4 212 -4.015 19.889 25.004 0.00 0.00 4AKE +ATOM 3307 HG11 ILE 4 212 -4.590 19.704 25.939 0.00 0.00 4AKE +ATOM 3308 HG12 ILE 4 212 -3.208 20.612 25.254 0.00 0.00 4AKE +ATOM 3309 CD ILE 4 212 -3.399 18.551 24.573 0.00 0.00 4AKE +ATOM 3310 HD1 ILE 4 212 -2.818 18.653 23.634 0.00 0.00 4AKE +ATOM 3311 HD2 ILE 4 212 -4.200 17.798 24.412 0.00 0.00 4AKE +ATOM 3312 HD3 ILE 4 212 -2.721 18.166 25.366 0.00 0.00 4AKE +ATOM 3313 C ILE 4 212 -6.568 22.501 23.640 0.00 0.00 4AKE +ATOM 3314 O ILE 4 212 -6.027 23.525 23.221 0.00 0.00 4AKE +ATOM 3315 N LEU 4 213 -7.821 22.174 23.256 0.00 0.00 4AKE +ATOM 3316 HN LEU 4 213 -8.261 21.371 23.652 0.00 0.00 4AKE +ATOM 3317 CA LEU 4 213 -8.565 22.897 22.240 0.00 0.00 4AKE +ATOM 3318 HA LEU 4 213 -7.879 23.473 21.639 0.00 0.00 4AKE +ATOM 3319 CB LEU 4 213 -9.298 21.903 21.301 0.00 0.00 4AKE +ATOM 3320 HB1 LEU 4 213 -9.802 22.471 20.489 0.00 0.00 4AKE +ATOM 3321 HB2 LEU 4 213 -10.084 21.373 21.883 0.00 0.00 4AKE +ATOM 3322 CG LEU 4 213 -8.383 20.834 20.662 0.00 0.00 4AKE +ATOM 3323 HG LEU 4 213 -7.903 20.260 21.490 0.00 0.00 4AKE +ATOM 3324 CD1 LEU 4 213 -9.217 19.842 19.837 0.00 0.00 4AKE +ATOM 3325 HD11 LEU 4 213 -9.729 20.372 19.006 0.00 0.00 4AKE +ATOM 3326 HD12 LEU 4 213 -9.989 19.372 20.483 0.00 0.00 4AKE +ATOM 3327 HD13 LEU 4 213 -8.569 19.047 19.415 0.00 0.00 4AKE +ATOM 3328 CD2 LEU 4 213 -7.262 21.437 19.802 0.00 0.00 4AKE +ATOM 3329 HD21 LEU 4 213 -6.699 22.213 20.360 0.00 0.00 4AKE +ATOM 3330 HD22 LEU 4 213 -7.675 21.893 18.879 0.00 0.00 4AKE +ATOM 3331 HD23 LEU 4 213 -6.537 20.650 19.519 0.00 0.00 4AKE +ATOM 3332 C LEU 4 213 -9.570 23.902 22.793 0.00 0.00 4AKE +ATOM 3333 O LEU 4 213 -9.487 25.098 22.459 0.00 0.00 4AKE +ATOM 3334 N GLY 4 214 -10.550 23.466 23.598 0.00 0.00 4AKE +ATOM 3335 HN GLY 4 214 -10.549 22.531 23.973 0.00 0.00 4AKE +ATOM 3336 CA GLY 4 214 -11.723 24.241 23.993 0.00 0.00 4AKE +ATOM 3337 HA1 GLY 4 214 -11.917 25.000 23.245 0.00 0.00 4AKE +ATOM 3338 HA2 GLY 4 214 -11.537 24.649 24.974 0.00 0.00 4AKE +ATOM 3339 C GLY 4 214 -12.977 23.345 24.080 0.00 0.00 4AKE +ATOM 3340 OT1 GLY 4 214 -14.109 23.822 23.833 0.00 0.00 4AKE +ATOM 3341 OT2 GLY 4 214 -12.836 22.125 24.355 0.00 0.00 4AKE +END diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb_4P1.pdb b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb_4P1.pdb new file mode 100644 index 00000000000..673a5538468 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb_4P1.pdb @@ -0,0 +1,3341 @@ +ATOM 1 N MET 4 1 -11.053 26.680 12.742 0.00 0.00 4AKE +ATOM 2 HT1 MET 4 1 -10.557 27.134 11.954 0.00 0.00 4AKE +ATOM 3 HT2 MET 4 1 -11.565 27.408 13.276 0.00 0.00 4AKE +ATOM 4 HT3 MET 4 1 -11.767 26.028 12.338 0.00 0.00 4AKE +ATOM 5 CA MET 4 1 -10.097 25.954 13.632 0.00 0.00 4AKE +ATOM 6 HA MET 4 1 -9.303 26.646 13.886 0.00 0.00 4AKE +ATOM 7 CB MET 4 1 -10.869 25.530 14.911 0.00 0.00 4AKE +ATOM 8 HB1 MET 4 1 -11.365 24.545 14.758 0.00 0.00 4AKE +ATOM 9 HB2 MET 4 1 -11.686 26.258 15.124 0.00 0.00 4AKE +ATOM 10 CG MET 4 1 -9.993 25.509 16.181 0.00 0.00 4AKE +ATOM 11 HG1 MET 4 1 -10.547 26.033 16.994 0.00 0.00 4AKE +ATOM 12 HG2 MET 4 1 -9.068 26.105 16.010 0.00 0.00 4AKE +ATOM 13 SD MET 4 1 -9.555 23.853 16.769 0.00 0.00 4AKE +ATOM 14 CE MET 4 1 -11.146 23.543 17.595 0.00 0.00 4AKE +ATOM 15 HE1 MET 4 1 -12.000 23.597 16.888 0.00 0.00 4AKE +ATOM 16 HE2 MET 4 1 -11.328 24.280 18.409 0.00 0.00 4AKE +ATOM 17 HE3 MET 4 1 -11.161 22.534 18.063 0.00 0.00 4AKE +ATOM 18 C MET 4 1 -9.484 24.769 12.896 0.00 0.00 4AKE +ATOM 19 O MET 4 1 -10.210 23.949 12.352 0.00 0.00 4AKE +ATOM 20 N ARG 4 2 -8.155 24.716 12.738 0.00 0.00 4AKE +ATOM 21 HN ARG 4 2 -7.563 25.457 13.113 0.00 0.00 4AKE +ATOM 22 CA ARG 4 2 -7.477 23.806 11.838 0.00 0.00 4AKE +ATOM 23 HA ARG 4 2 -8.177 23.121 11.390 0.00 0.00 4AKE +ATOM 24 CB ARG 4 2 -6.746 24.609 10.745 0.00 0.00 4AKE +ATOM 25 HB1 ARG 4 2 -6.241 23.910 10.040 0.00 0.00 4AKE +ATOM 26 HB2 ARG 4 2 -5.956 25.213 11.249 0.00 0.00 4AKE +ATOM 27 CG ARG 4 2 -7.630 25.576 9.934 0.00 0.00 4AKE +ATOM 28 HG1 ARG 4 2 -8.642 25.663 10.378 0.00 0.00 4AKE +ATOM 29 HG2 ARG 4 2 -7.756 25.124 8.929 0.00 0.00 4AKE +ATOM 30 CD ARG 4 2 -7.013 26.977 9.855 0.00 0.00 4AKE +ATOM 31 HD1 ARG 4 2 -5.908 26.897 9.963 0.00 0.00 4AKE +ATOM 32 HD2 ARG 4 2 -7.396 27.635 10.671 0.00 0.00 4AKE +ATOM 33 NE ARG 4 2 -7.357 27.538 8.504 0.00 0.00 4AKE +ATOM 34 HE ARG 4 2 -7.993 27.046 7.925 0.00 0.00 4AKE +ATOM 35 CZ ARG 4 2 -6.663 28.532 7.937 0.00 0.00 4AKE +ATOM 36 NH1 ARG 4 2 -5.740 29.204 8.611 0.00 0.00 4AKE +ATOM 37 HH11 ARG 4 2 -5.508 28.887 9.528 0.00 0.00 4AKE +ATOM 38 HH12 ARG 4 2 -5.228 29.935 8.188 0.00 0.00 4AKE +ATOM 39 NH2 ARG 4 2 -6.898 28.852 6.667 0.00 0.00 4AKE +ATOM 40 HH21 ARG 4 2 -7.598 28.372 6.157 0.00 0.00 4AKE +ATOM 41 HH22 ARG 4 2 -6.375 29.585 6.248 0.00 0.00 4AKE +ATOM 42 C ARG 4 2 -6.428 22.993 12.568 0.00 0.00 4AKE +ATOM 43 O ARG 4 2 -5.577 23.543 13.263 0.00 0.00 4AKE +ATOM 44 N ILE 4 3 -6.474 21.656 12.431 0.00 0.00 4AKE +ATOM 45 HN ILE 4 3 -7.151 21.219 11.837 0.00 0.00 4AKE +ATOM 46 CA ILE 4 3 -5.645 20.766 13.229 0.00 0.00 4AKE +ATOM 47 HA ILE 4 3 -4.846 21.320 13.693 0.00 0.00 4AKE +ATOM 48 CB ILE 4 3 -6.475 20.079 14.320 0.00 0.00 4AKE +ATOM 49 HB ILE 4 3 -7.212 19.409 13.823 0.00 0.00 4AKE +ATOM 50 CG2 ILE 4 3 -5.542 19.237 15.215 0.00 0.00 4AKE +ATOM 51 HG21 ILE 4 3 -4.695 19.852 15.586 0.00 0.00 4AKE +ATOM 52 HG22 ILE 4 3 -5.128 18.363 14.670 0.00 0.00 4AKE +ATOM 53 HG23 ILE 4 3 -6.095 18.846 16.090 0.00 0.00 4AKE +ATOM 54 CG1 ILE 4 3 -7.306 21.073 15.176 0.00 0.00 4AKE +ATOM 55 HG11 ILE 4 3 -7.826 21.809 14.527 0.00 0.00 4AKE +ATOM 56 HG12 ILE 4 3 -6.630 21.651 15.837 0.00 0.00 4AKE +ATOM 57 CD ILE 4 3 -8.386 20.388 16.021 0.00 0.00 4AKE +ATOM 58 HD1 ILE 4 3 -7.956 19.616 16.690 0.00 0.00 4AKE +ATOM 59 HD2 ILE 4 3 -9.138 19.912 15.357 0.00 0.00 4AKE +ATOM 60 HD3 ILE 4 3 -8.909 21.131 16.659 0.00 0.00 4AKE +ATOM 61 C ILE 4 3 -5.006 19.701 12.340 0.00 0.00 4AKE +ATOM 62 O ILE 4 3 -5.671 19.161 11.460 0.00 0.00 4AKE +ATOM 63 N ILE 4 4 -3.711 19.362 12.544 0.00 0.00 4AKE +ATOM 64 HN ILE 4 4 -3.167 19.880 13.206 0.00 0.00 4AKE +ATOM 65 CA ILE 4 4 -3.074 18.168 11.972 0.00 0.00 4AKE +ATOM 66 HA ILE 4 4 -3.706 17.739 11.207 0.00 0.00 4AKE +ATOM 67 CB ILE 4 4 -1.689 18.443 11.366 0.00 0.00 4AKE +ATOM 68 HB ILE 4 4 -1.054 18.928 12.142 0.00 0.00 4AKE +ATOM 69 CG2 ILE 4 4 -0.999 17.134 10.901 0.00 0.00 4AKE +ATOM 70 HG21 ILE 4 4 -1.624 16.620 10.138 0.00 0.00 4AKE +ATOM 71 HG22 ILE 4 4 -0.810 16.431 11.736 0.00 0.00 4AKE +ATOM 72 HG23 ILE 4 4 -0.012 17.352 10.445 0.00 0.00 4AKE +ATOM 73 CG1 ILE 4 4 -1.807 19.409 10.169 0.00 0.00 4AKE +ATOM 74 HG11 ILE 4 4 -2.488 20.237 10.447 0.00 0.00 4AKE +ATOM 75 HG12 ILE 4 4 -2.271 18.866 9.315 0.00 0.00 4AKE +ATOM 76 CD ILE 4 4 -0.463 20.006 9.734 0.00 0.00 4AKE +ATOM 77 HD1 ILE 4 4 0.278 19.216 9.495 0.00 0.00 4AKE +ATOM 78 HD2 ILE 4 4 -0.036 20.641 10.540 0.00 0.00 4AKE +ATOM 79 HD3 ILE 4 4 -0.587 20.630 8.826 0.00 0.00 4AKE +ATOM 80 C ILE 4 4 -2.911 17.124 13.068 0.00 0.00 4AKE +ATOM 81 O ILE 4 4 -2.479 17.440 14.178 0.00 0.00 4AKE +ATOM 82 N LEU 4 5 -3.234 15.843 12.787 0.00 0.00 4AKE +ATOM 83 HN LEU 4 5 -3.655 15.611 11.903 0.00 0.00 4AKE +ATOM 84 CA LEU 4 5 -2.941 14.746 13.693 0.00 0.00 4AKE +ATOM 85 HA LEU 4 5 -2.727 15.144 14.676 0.00 0.00 4AKE +ATOM 86 CB LEU 4 5 -4.125 13.766 13.851 0.00 0.00 4AKE +ATOM 87 HB1 LEU 4 5 -3.880 13.034 14.650 0.00 0.00 4AKE +ATOM 88 HB2 LEU 4 5 -4.262 13.202 12.899 0.00 0.00 4AKE +ATOM 89 CG LEU 4 5 -5.473 14.430 14.196 0.00 0.00 4AKE +ATOM 90 HG LEU 4 5 -5.761 15.074 13.329 0.00 0.00 4AKE +ATOM 91 CD1 LEU 4 5 -6.539 13.343 14.366 0.00 0.00 4AKE +ATOM 92 HD11 LEU 4 5 -6.273 12.670 15.209 0.00 0.00 4AKE +ATOM 93 HD12 LEU 4 5 -6.618 12.729 13.442 0.00 0.00 4AKE +ATOM 94 HD13 LEU 4 5 -7.530 13.795 14.577 0.00 0.00 4AKE +ATOM 95 CD2 LEU 4 5 -5.432 15.316 15.452 0.00 0.00 4AKE +ATOM 96 HD21 LEU 4 5 -4.573 16.018 15.432 0.00 0.00 4AKE +ATOM 97 HD22 LEU 4 5 -5.369 14.689 16.362 0.00 0.00 4AKE +ATOM 98 HD23 LEU 4 5 -6.359 15.920 15.524 0.00 0.00 4AKE +ATOM 99 C LEU 4 5 -1.697 13.972 13.276 0.00 0.00 4AKE +ATOM 100 O LEU 4 5 -1.602 13.391 12.192 0.00 0.00 4AKE +ATOM 101 N LEU 4 6 -0.698 13.933 14.170 0.00 0.00 4AKE +ATOM 102 HN LEU 4 6 -0.817 14.371 15.069 0.00 0.00 4AKE +ATOM 103 CA LEU 4 6 0.610 13.369 13.924 0.00 0.00 4AKE +ATOM 104 HA LEU 4 6 0.679 13.057 12.892 0.00 0.00 4AKE +ATOM 105 CB LEU 4 6 1.657 14.471 14.225 0.00 0.00 4AKE +ATOM 106 HB1 LEU 4 6 2.035 14.381 15.266 0.00 0.00 4AKE +ATOM 107 HB2 LEU 4 6 1.120 15.448 14.180 0.00 0.00 4AKE +ATOM 108 CG LEU 4 6 2.849 14.603 13.255 0.00 0.00 4AKE +ATOM 109 HG LEU 4 6 3.482 13.688 13.316 0.00 0.00 4AKE +ATOM 110 CD1 LEU 4 6 2.410 14.818 11.796 0.00 0.00 4AKE +ATOM 111 HD11 LEU 4 6 1.684 15.657 11.734 0.00 0.00 4AKE +ATOM 112 HD12 LEU 4 6 1.935 13.914 11.367 0.00 0.00 4AKE +ATOM 113 HD13 LEU 4 6 3.286 15.079 11.165 0.00 0.00 4AKE +ATOM 114 CD2 LEU 4 6 3.694 15.803 13.708 0.00 0.00 4AKE +ATOM 115 HD21 LEU 4 6 4.046 15.660 14.753 0.00 0.00 4AKE +ATOM 116 HD22 LEU 4 6 3.086 16.732 13.677 0.00 0.00 4AKE +ATOM 117 HD23 LEU 4 6 4.578 15.942 13.054 0.00 0.00 4AKE +ATOM 118 C LEU 4 6 0.799 12.131 14.797 0.00 0.00 4AKE +ATOM 119 O LEU 4 6 0.167 11.973 15.838 0.00 0.00 4AKE +ATOM 120 N GLY 4 7 1.632 11.158 14.382 0.00 0.00 4AKE +ATOM 121 HN GLY 4 7 2.162 11.273 13.547 0.00 0.00 4AKE +ATOM 122 CA GLY 4 7 1.895 9.974 15.203 0.00 0.00 4AKE +ATOM 123 HA1 GLY 4 7 1.135 9.856 15.965 0.00 0.00 4AKE +ATOM 124 HA2 GLY 4 7 2.883 10.086 15.626 0.00 0.00 4AKE +ATOM 125 C GLY 4 7 1.878 8.709 14.404 0.00 0.00 4AKE +ATOM 126 O GLY 4 7 1.370 8.663 13.278 0.00 0.00 4AKE +ATOM 127 N ALA 4 8 2.392 7.617 14.993 0.00 0.00 4AKE +ATOM 128 HN ALA 4 8 2.785 7.695 15.911 0.00 0.00 4AKE +ATOM 129 CA ALA 4 8 2.606 6.328 14.367 0.00 0.00 4AKE +ATOM 130 HA ALA 4 8 3.321 6.497 13.574 0.00 0.00 4AKE +ATOM 131 CB ALA 4 8 3.276 5.409 15.411 0.00 0.00 4AKE +ATOM 132 HB1 ALA 4 8 2.620 5.235 16.289 0.00 0.00 4AKE +ATOM 133 HB2 ALA 4 8 4.215 5.876 15.786 0.00 0.00 4AKE +ATOM 134 HB3 ALA 4 8 3.563 4.421 14.994 0.00 0.00 4AKE +ATOM 135 C ALA 4 8 1.361 5.649 13.752 0.00 0.00 4AKE +ATOM 136 O ALA 4 8 0.207 6.056 13.981 0.00 0.00 4AKE +ATOM 137 N PRO 4 9 1.500 4.604 12.937 0.00 0.00 4AKE +ATOM 138 CD PRO 4 9 2.744 4.253 12.240 0.00 0.00 4AKE +ATOM 139 HD1 PRO 4 9 3.409 3.692 12.935 0.00 0.00 4AKE +ATOM 140 HD2 PRO 4 9 3.275 5.150 11.854 0.00 0.00 4AKE +ATOM 141 CA PRO 4 9 0.391 3.743 12.537 0.00 0.00 4AKE +ATOM 142 HA PRO 4 9 -0.315 4.324 11.967 0.00 0.00 4AKE +ATOM 143 CB PRO 4 9 1.080 2.644 11.701 0.00 0.00 4AKE +ATOM 144 HB1 PRO 4 9 0.417 2.185 10.947 0.00 0.00 4AKE +ATOM 145 HB2 PRO 4 9 1.477 1.840 12.369 0.00 0.00 4AKE +ATOM 146 CG PRO 4 9 2.297 3.345 11.095 0.00 0.00 4AKE +ATOM 147 HG1 PRO 4 9 3.104 2.633 10.811 0.00 0.00 4AKE +ATOM 148 HG2 PRO 4 9 2.015 3.953 10.212 0.00 0.00 4AKE +ATOM 149 C PRO 4 9 -0.333 3.147 13.733 0.00 0.00 4AKE +ATOM 150 O PRO 4 9 0.263 2.366 14.444 0.00 0.00 4AKE +ATOM 151 N GLY 4 10 -1.607 3.478 14.023 0.00 0.00 4AKE +ATOM 152 HN GLY 4 10 -2.103 4.132 13.468 0.00 0.00 4AKE +ATOM 153 CA GLY 4 10 -2.271 2.876 15.192 0.00 0.00 4AKE +ATOM 154 HA1 GLY 4 10 -1.838 1.906 15.415 0.00 0.00 4AKE +ATOM 155 HA2 GLY 4 10 -3.322 2.791 14.968 0.00 0.00 4AKE +ATOM 156 C GLY 4 10 -2.172 3.684 16.460 0.00 0.00 4AKE +ATOM 157 O GLY 4 10 -2.684 3.285 17.503 0.00 0.00 4AKE +ATOM 158 N ALA 4 11 -1.564 4.884 16.397 0.00 0.00 4AKE +ATOM 159 HN ALA 4 11 -1.003 5.116 15.605 0.00 0.00 4AKE +ATOM 160 CA ALA 4 11 -1.446 5.791 17.528 0.00 0.00 4AKE +ATOM 161 HA ALA 4 11 -0.888 5.274 18.298 0.00 0.00 4AKE +ATOM 162 CB ALA 4 11 -0.624 7.020 17.099 0.00 0.00 4AKE +ATOM 163 HB1 ALA 4 11 -1.144 7.629 16.335 0.00 0.00 4AKE +ATOM 164 HB2 ALA 4 11 0.362 6.698 16.701 0.00 0.00 4AKE +ATOM 165 HB3 ALA 4 11 -0.415 7.664 17.983 0.00 0.00 4AKE +ATOM 166 C ALA 4 11 -2.767 6.242 18.176 0.00 0.00 4AKE +ATOM 167 O ALA 4 11 -2.816 6.553 19.358 0.00 0.00 4AKE +ATOM 168 N GLY 4 12 -3.886 6.242 17.418 0.00 0.00 4AKE +ATOM 169 HN GLY 4 12 -3.847 5.836 16.517 0.00 0.00 4AKE +ATOM 170 CA GLY 4 12 -5.205 6.616 17.945 0.00 0.00 4AKE +ATOM 171 HA1 GLY 4 12 -5.144 6.862 18.997 0.00 0.00 4AKE +ATOM 172 HA2 GLY 4 12 -5.881 5.791 17.768 0.00 0.00 4AKE +ATOM 173 C GLY 4 12 -5.807 7.815 17.272 0.00 0.00 4AKE +ATOM 174 O GLY 4 12 -6.850 8.302 17.687 0.00 0.00 4AKE +ATOM 175 N LYS 4 13 -5.173 8.307 16.191 0.00 0.00 4AKE +ATOM 176 HN LYS 4 13 -4.299 7.923 15.947 0.00 0.00 4AKE +ATOM 177 CA LYS 4 13 -5.576 9.505 15.461 0.00 0.00 4AKE +ATOM 178 HA LYS 4 13 -5.475 10.337 16.147 0.00 0.00 4AKE +ATOM 179 CB LYS 4 13 -4.637 9.763 14.259 0.00 0.00 4AKE +ATOM 180 HB1 LYS 4 13 -4.992 10.682 13.727 0.00 0.00 4AKE +ATOM 181 HB2 LYS 4 13 -4.720 8.933 13.530 0.00 0.00 4AKE +ATOM 182 CG LYS 4 13 -3.170 10.008 14.659 0.00 0.00 4AKE +ATOM 183 HG1 LYS 4 13 -2.740 9.142 15.198 0.00 0.00 4AKE +ATOM 184 HG2 LYS 4 13 -3.161 10.865 15.380 0.00 0.00 4AKE +ATOM 185 CD LYS 4 13 -2.307 10.429 13.455 0.00 0.00 4AKE +ATOM 186 HD1 LYS 4 13 -1.324 10.800 13.819 0.00 0.00 4AKE +ATOM 187 HD2 LYS 4 13 -2.813 11.295 12.966 0.00 0.00 4AKE +ATOM 188 CE LYS 4 13 -2.097 9.371 12.380 0.00 0.00 4AKE +ATOM 189 HE1 LYS 4 13 -1.557 9.793 11.503 0.00 0.00 4AKE +ATOM 190 HE2 LYS 4 13 -3.066 8.949 12.037 0.00 0.00 4AKE +ATOM 191 NZ LYS 4 13 -1.274 8.303 12.963 0.00 0.00 4AKE +ATOM 192 HZ1 LYS 4 13 -1.599 8.104 13.926 0.00 0.00 4AKE +ATOM 193 HZ2 LYS 4 13 -0.272 8.622 13.051 0.00 0.00 4AKE +ATOM 194 HZ3 LYS 4 13 -1.273 7.438 12.403 0.00 0.00 4AKE +ATOM 195 C LYS 4 13 -7.040 9.537 15.013 0.00 0.00 4AKE +ATOM 196 O LYS 4 13 -7.814 10.319 15.546 0.00 0.00 4AKE +ATOM 197 N GLY 4 14 -7.464 8.657 14.074 0.00 0.00 4AKE +ATOM 198 HN GLY 4 14 -6.800 8.143 13.552 0.00 0.00 4AKE +ATOM 199 CA GLY 4 14 -8.847 8.577 13.578 0.00 0.00 4AKE +ATOM 200 HA1 GLY 4 14 -8.911 7.743 12.897 0.00 0.00 4AKE +ATOM 201 HA2 GLY 4 14 -9.062 9.511 13.078 0.00 0.00 4AKE +ATOM 202 C GLY 4 14 -9.917 8.374 14.628 0.00 0.00 4AKE +ATOM 203 O GLY 4 14 -10.980 8.983 14.586 0.00 0.00 4AKE +ATOM 204 N THR 4 15 -9.628 7.540 15.647 0.00 0.00 4AKE +ATOM 205 HN THR 4 15 -8.770 7.043 15.643 0.00 0.00 4AKE +ATOM 206 CA THR 4 15 -10.459 7.331 16.838 0.00 0.00 4AKE +ATOM 207 HA THR 4 15 -11.394 6.889 16.525 0.00 0.00 4AKE +ATOM 208 CB THR 4 15 -9.758 6.429 17.855 0.00 0.00 4AKE +ATOM 209 HB THR 4 15 -8.795 6.894 18.172 0.00 0.00 4AKE +ATOM 210 OG1 THR 4 15 -9.451 5.169 17.276 0.00 0.00 4AKE +ATOM 211 HG1 THR 4 15 -10.293 4.694 17.292 0.00 0.00 4AKE +ATOM 212 CG2 THR 4 15 -10.605 6.155 19.105 0.00 0.00 4AKE +ATOM 213 HG21 THR 4 15 -11.620 5.794 18.837 0.00 0.00 4AKE +ATOM 214 HG22 THR 4 15 -10.710 7.075 19.720 0.00 0.00 4AKE +ATOM 215 HG23 THR 4 15 -10.120 5.388 19.747 0.00 0.00 4AKE +ATOM 216 C THR 4 15 -10.793 8.632 17.539 0.00 0.00 4AKE +ATOM 217 O THR 4 15 -11.934 8.922 17.892 0.00 0.00 4AKE +ATOM 218 N GLN 4 16 -9.775 9.485 17.729 0.00 0.00 4AKE +ATOM 219 HN GLN 4 16 -8.852 9.254 17.420 0.00 0.00 4AKE +ATOM 220 CA GLN 4 16 -9.946 10.775 18.346 0.00 0.00 4AKE +ATOM 221 HA GLN 4 16 -10.722 10.698 19.093 0.00 0.00 4AKE +ATOM 222 CB GLN 4 16 -8.627 11.184 19.029 0.00 0.00 4AKE +ATOM 223 HB1 GLN 4 16 -8.721 12.222 19.405 0.00 0.00 4AKE +ATOM 224 HB2 GLN 4 16 -7.806 11.175 18.275 0.00 0.00 4AKE +ATOM 225 CG GLN 4 16 -8.242 10.233 20.192 0.00 0.00 4AKE +ATOM 226 HG1 GLN 4 16 -7.330 10.583 20.707 0.00 0.00 4AKE +ATOM 227 HG2 GLN 4 16 -8.032 9.217 19.793 0.00 0.00 4AKE +ATOM 228 CD GLN 4 16 -9.317 10.061 21.267 0.00 0.00 4AKE +ATOM 229 OE1 GLN 4 16 -9.498 8.981 21.807 0.00 0.00 4AKE +ATOM 230 NE2 GLN 4 16 -10.039 11.155 21.602 0.00 0.00 4AKE +ATOM 231 HE21 GLN 4 16 -10.681 11.038 22.354 0.00 0.00 4AKE +ATOM 232 HE22 GLN 4 16 -9.889 12.012 21.129 0.00 0.00 4AKE +ATOM 233 C GLN 4 16 -10.427 11.851 17.392 0.00 0.00 4AKE +ATOM 234 O GLN 4 16 -11.102 12.793 17.807 0.00 0.00 4AKE +ATOM 235 N ALA 4 17 -10.132 11.725 16.087 0.00 0.00 4AKE +ATOM 236 HN ALA 4 17 -9.503 11.000 15.790 0.00 0.00 4AKE +ATOM 237 CA ALA 4 17 -10.613 12.592 15.034 0.00 0.00 4AKE +ATOM 238 HA ALA 4 17 -10.229 13.574 15.251 0.00 0.00 4AKE +ATOM 239 CB ALA 4 17 -10.095 12.110 13.664 0.00 0.00 4AKE +ATOM 240 HB1 ALA 4 17 -10.543 11.132 13.392 0.00 0.00 4AKE +ATOM 241 HB2 ALA 4 17 -8.991 11.989 13.680 0.00 0.00 4AKE +ATOM 242 HB3 ALA 4 17 -10.352 12.832 12.862 0.00 0.00 4AKE +ATOM 243 C ALA 4 17 -12.130 12.718 14.980 0.00 0.00 4AKE +ATOM 244 O ALA 4 17 -12.675 13.810 14.849 0.00 0.00 4AKE +ATOM 245 N GLN 4 18 -12.836 11.585 15.151 0.00 0.00 4AKE +ATOM 246 HN GLN 4 18 -12.338 10.718 15.195 0.00 0.00 4AKE +ATOM 247 CA GLN 4 18 -14.284 11.508 15.252 0.00 0.00 4AKE +ATOM 248 HA GLN 4 18 -14.696 11.844 14.315 0.00 0.00 4AKE +ATOM 249 CB GLN 4 18 -14.695 10.044 15.527 0.00 0.00 4AKE +ATOM 250 HB1 GLN 4 18 -15.789 9.992 15.733 0.00 0.00 4AKE +ATOM 251 HB2 GLN 4 18 -14.150 9.717 16.442 0.00 0.00 4AKE +ATOM 252 CG GLN 4 18 -14.363 9.086 14.353 0.00 0.00 4AKE +ATOM 253 HG1 GLN 4 18 -13.387 9.353 13.893 0.00 0.00 4AKE +ATOM 254 HG2 GLN 4 18 -15.130 9.178 13.557 0.00 0.00 4AKE +ATOM 255 CD GLN 4 18 -14.255 7.610 14.760 0.00 0.00 4AKE +ATOM 256 OE1 GLN 4 18 -13.706 6.775 14.059 0.00 0.00 4AKE +ATOM 257 NE2 GLN 4 18 -14.820 7.244 15.934 0.00 0.00 4AKE +ATOM 258 HE21 GLN 4 18 -14.672 6.299 16.217 0.00 0.00 4AKE +ATOM 259 HE22 GLN 4 18 -15.197 7.934 16.536 0.00 0.00 4AKE +ATOM 260 C GLN 4 18 -14.879 12.401 16.334 0.00 0.00 4AKE +ATOM 261 O GLN 4 18 -15.813 13.157 16.083 0.00 0.00 4AKE +ATOM 262 N PHE 4 19 -14.299 12.364 17.551 0.00 0.00 4AKE +ATOM 263 HN PHE 4 19 -13.535 11.745 17.698 0.00 0.00 4AKE +ATOM 264 CA PHE 4 19 -14.641 13.239 18.661 0.00 0.00 4AKE +ATOM 265 HA PHE 4 19 -15.697 13.124 18.864 0.00 0.00 4AKE +ATOM 266 CB PHE 4 19 -13.860 12.765 19.939 0.00 0.00 4AKE +ATOM 267 HB1 PHE 4 19 -12.954 12.206 19.627 0.00 0.00 4AKE +ATOM 268 HB2 PHE 4 19 -14.506 12.081 20.528 0.00 0.00 4AKE +ATOM 269 CG PHE 4 19 -13.422 13.893 20.833 0.00 0.00 4AKE +ATOM 270 CD1 PHE 4 19 -14.370 14.656 21.534 0.00 0.00 4AKE +ATOM 271 HD1 PHE 4 19 -15.410 14.361 21.528 0.00 0.00 4AKE +ATOM 272 CE1 PHE 4 19 -13.990 15.853 22.151 0.00 0.00 4AKE +ATOM 273 HE1 PHE 4 19 -14.725 16.446 22.674 0.00 0.00 4AKE +ATOM 274 CZ PHE 4 19 -12.662 16.290 22.067 0.00 0.00 4AKE +ATOM 275 HZ PHE 4 19 -12.364 17.237 22.486 0.00 0.00 4AKE +ATOM 276 CD2 PHE 4 19 -12.084 14.318 20.799 0.00 0.00 4AKE +ATOM 277 HD2 PHE 4 19 -11.363 13.767 20.215 0.00 0.00 4AKE +ATOM 278 CE2 PHE 4 19 -11.707 15.521 21.402 0.00 0.00 4AKE +ATOM 279 HE2 PHE 4 19 -10.694 15.884 21.323 0.00 0.00 4AKE +ATOM 280 C PHE 4 19 -14.448 14.726 18.302 0.00 0.00 4AKE +ATOM 281 O PHE 4 19 -15.318 15.562 18.530 0.00 0.00 4AKE +ATOM 282 N ILE 4 20 -13.284 15.091 17.724 0.00 0.00 4AKE +ATOM 283 HN ILE 4 20 -12.587 14.401 17.539 0.00 0.00 4AKE +ATOM 284 CA ILE 4 20 -12.977 16.470 17.360 0.00 0.00 4AKE +ATOM 285 HA ILE 4 20 -13.096 17.067 18.251 0.00 0.00 4AKE +ATOM 286 CB ILE 4 20 -11.535 16.604 16.862 0.00 0.00 4AKE +ATOM 287 HB ILE 4 20 -11.395 15.879 16.027 0.00 0.00 4AKE +ATOM 288 CG2 ILE 4 20 -11.252 18.032 16.345 0.00 0.00 4AKE +ATOM 289 HG21 ILE 4 20 -11.417 18.778 17.153 0.00 0.00 4AKE +ATOM 290 HG22 ILE 4 20 -11.904 18.292 15.486 0.00 0.00 4AKE +ATOM 291 HG23 ILE 4 20 -10.198 18.106 16.008 0.00 0.00 4AKE +ATOM 292 CG1 ILE 4 20 -10.518 16.263 17.977 0.00 0.00 4AKE +ATOM 293 HG11 ILE 4 20 -10.968 15.542 18.689 0.00 0.00 4AKE +ATOM 294 HG12 ILE 4 20 -10.293 17.190 18.552 0.00 0.00 4AKE +ATOM 295 CD ILE 4 20 -9.218 15.655 17.438 0.00 0.00 4AKE +ATOM 296 HD1 ILE 4 20 -8.747 16.315 16.681 0.00 0.00 4AKE +ATOM 297 HD2 ILE 4 20 -9.431 14.673 16.963 0.00 0.00 4AKE +ATOM 298 HD3 ILE 4 20 -8.494 15.486 18.264 0.00 0.00 4AKE +ATOM 299 C ILE 4 20 -13.968 17.003 16.321 0.00 0.00 4AKE +ATOM 300 O ILE 4 20 -14.466 18.124 16.394 0.00 0.00 4AKE +ATOM 301 N MET 4 21 -14.315 16.171 15.338 0.00 0.00 4AKE +ATOM 302 HN MET 4 21 -13.880 15.269 15.281 0.00 0.00 4AKE +ATOM 303 CA MET 4 21 -15.333 16.443 14.348 0.00 0.00 4AKE +ATOM 304 HA MET 4 21 -15.061 17.347 13.819 0.00 0.00 4AKE +ATOM 305 CB MET 4 21 -15.306 15.252 13.373 0.00 0.00 4AKE +ATOM 306 HB1 MET 4 21 -15.390 14.327 13.979 0.00 0.00 4AKE +ATOM 307 HB2 MET 4 21 -14.299 15.231 12.897 0.00 0.00 4AKE +ATOM 308 CG MET 4 21 -16.379 15.255 12.274 0.00 0.00 4AKE +ATOM 309 HG1 MET 4 21 -16.302 16.222 11.725 0.00 0.00 4AKE +ATOM 310 HG2 MET 4 21 -17.387 15.230 12.745 0.00 0.00 4AKE +ATOM 311 SD MET 4 21 -16.218 13.866 11.108 0.00 0.00 4AKE +ATOM 312 CE MET 4 21 -16.435 12.486 12.277 0.00 0.00 4AKE +ATOM 313 HE1 MET 4 21 -17.294 11.847 11.988 0.00 0.00 4AKE +ATOM 314 HE2 MET 4 21 -16.625 12.831 13.317 0.00 0.00 4AKE +ATOM 315 HE3 MET 4 21 -15.525 11.845 12.290 0.00 0.00 4AKE +ATOM 316 C MET 4 21 -16.735 16.694 14.922 0.00 0.00 4AKE +ATOM 317 O MET 4 21 -17.307 17.759 14.698 0.00 0.00 4AKE +ATOM 318 N GLU 4 22 -17.325 15.753 15.703 0.00 0.00 4AKE +ATOM 319 HN GLU 4 22 -16.862 14.889 15.913 0.00 0.00 4AKE +ATOM 320 CA GLU 4 22 -18.661 15.922 16.282 0.00 0.00 4AKE +ATOM 321 HA GLU 4 22 -19.338 16.132 15.465 0.00 0.00 4AKE +ATOM 322 CB GLU 4 22 -19.177 14.638 17.014 0.00 0.00 4AKE +ATOM 323 HB1 GLU 4 22 -19.162 13.788 16.297 0.00 0.00 4AKE +ATOM 324 HB2 GLU 4 22 -20.238 14.801 17.309 0.00 0.00 4AKE +ATOM 325 CG GLU 4 22 -18.373 14.227 18.282 0.00 0.00 4AKE +ATOM 326 HG1 GLU 4 22 -18.282 15.085 18.975 0.00 0.00 4AKE +ATOM 327 HG2 GLU 4 22 -17.362 13.919 17.963 0.00 0.00 4AKE +ATOM 328 CD GLU 4 22 -18.947 13.078 19.114 0.00 0.00 4AKE +ATOM 329 OE1 GLU 4 22 -19.038 11.943 18.583 0.00 0.00 4AKE +ATOM 330 OE2 GLU 4 22 -19.218 13.316 20.325 0.00 0.00 4AKE +ATOM 331 C GLU 4 22 -18.777 17.116 17.229 0.00 0.00 4AKE +ATOM 332 O GLU 4 22 -19.790 17.811 17.270 0.00 0.00 4AKE +ATOM 333 N LYS 4 23 -17.717 17.389 18.014 0.00 0.00 4AKE +ATOM 334 HN LYS 4 23 -16.915 16.793 17.961 0.00 0.00 4AKE +ATOM 335 CA LYS 4 23 -17.760 18.355 19.088 0.00 0.00 4AKE +ATOM 336 HA LYS 4 23 -18.772 18.392 19.470 0.00 0.00 4AKE +ATOM 337 CB LYS 4 23 -16.829 17.864 20.225 0.00 0.00 4AKE +ATOM 338 HB1 LYS 4 23 -15.767 18.041 19.953 0.00 0.00 4AKE +ATOM 339 HB2 LYS 4 23 -16.954 16.757 20.293 0.00 0.00 4AKE +ATOM 340 CG LYS 4 23 -17.159 18.457 21.606 0.00 0.00 4AKE +ATOM 341 HG1 LYS 4 23 -17.411 17.621 22.298 0.00 0.00 4AKE +ATOM 342 HG2 LYS 4 23 -18.065 19.099 21.515 0.00 0.00 4AKE +ATOM 343 CD LYS 4 23 -16.001 19.280 22.194 0.00 0.00 4AKE +ATOM 344 HD1 LYS 4 23 -15.698 20.042 21.441 0.00 0.00 4AKE +ATOM 345 HD2 LYS 4 23 -15.137 18.596 22.355 0.00 0.00 4AKE +ATOM 346 CE LYS 4 23 -16.355 19.994 23.505 0.00 0.00 4AKE +ATOM 347 HE1 LYS 4 23 -16.785 19.255 24.219 0.00 0.00 4AKE +ATOM 348 HE2 LYS 4 23 -17.101 20.796 23.332 0.00 0.00 4AKE +ATOM 349 NZ LYS 4 23 -15.154 20.575 24.132 0.00 0.00 4AKE +ATOM 350 HZ1 LYS 4 23 -14.320 20.505 23.511 0.00 0.00 4AKE +ATOM 351 HZ2 LYS 4 23 -14.945 20.013 24.992 0.00 0.00 4AKE +ATOM 352 HZ3 LYS 4 23 -15.218 21.586 24.381 0.00 0.00 4AKE +ATOM 353 C LYS 4 23 -17.405 19.771 18.649 0.00 0.00 4AKE +ATOM 354 O LYS 4 23 -17.920 20.748 19.192 0.00 0.00 4AKE +ATOM 355 N TYR 4 24 -16.505 19.927 17.655 0.00 0.00 4AKE +ATOM 356 HN TYR 4 24 -16.084 19.122 17.234 0.00 0.00 4AKE +ATOM 357 CA TYR 4 24 -16.048 21.235 17.200 0.00 0.00 4AKE +ATOM 358 HA TYR 4 24 -16.425 22.003 17.863 0.00 0.00 4AKE +ATOM 359 CB TYR 4 24 -14.496 21.333 17.194 0.00 0.00 4AKE +ATOM 360 HB1 TYR 4 24 -14.167 22.325 16.823 0.00 0.00 4AKE +ATOM 361 HB2 TYR 4 24 -14.067 20.546 16.536 0.00 0.00 4AKE +ATOM 362 CG TYR 4 24 -13.950 21.151 18.583 0.00 0.00 4AKE +ATOM 363 CD1 TYR 4 24 -13.906 22.214 19.515 0.00 0.00 4AKE +ATOM 364 HD1 TYR 4 24 -14.262 23.189 19.224 0.00 0.00 4AKE +ATOM 365 CE1 TYR 4 24 -13.422 21.995 20.808 0.00 0.00 4AKE +ATOM 366 HE1 TYR 4 24 -13.411 22.818 21.521 0.00 0.00 4AKE +ATOM 367 CZ TYR 4 24 -12.985 20.727 21.212 0.00 0.00 4AKE +ATOM 368 OH TYR 4 24 -12.572 20.383 22.485 0.00 0.00 4AKE +ATOM 369 HH TYR 4 24 -12.523 21.238 23.064 0.00 0.00 4AKE +ATOM 370 CD2 TYR 4 24 -13.489 19.898 18.994 0.00 0.00 4AKE +ATOM 371 HD2 TYR 4 24 -13.530 19.079 18.300 0.00 0.00 4AKE +ATOM 372 CE2 TYR 4 24 -13.017 19.668 20.278 0.00 0.00 4AKE +ATOM 373 HE2 TYR 4 24 -12.698 18.689 20.583 0.00 0.00 4AKE +ATOM 374 C TYR 4 24 -16.576 21.610 15.817 0.00 0.00 4AKE +ATOM 375 O TYR 4 24 -16.387 22.739 15.365 0.00 0.00 4AKE +ATOM 376 N GLY 4 25 -17.243 20.688 15.087 0.00 0.00 4AKE +ATOM 377 HN GLY 4 25 -17.343 19.746 15.420 0.00 0.00 4AKE +ATOM 378 CA GLY 4 25 -17.969 21.003 13.852 0.00 0.00 4AKE +ATOM 379 HA1 GLY 4 25 -18.366 22.006 13.921 0.00 0.00 4AKE +ATOM 380 HA2 GLY 4 25 -18.748 20.262 13.748 0.00 0.00 4AKE +ATOM 381 C GLY 4 25 -17.159 20.942 12.583 0.00 0.00 4AKE +ATOM 382 O GLY 4 25 -17.698 20.980 11.479 0.00 0.00 4AKE +ATOM 383 N ILE 4 26 -15.828 20.878 12.698 0.00 0.00 4AKE +ATOM 384 HN ILE 4 26 -15.440 20.857 13.611 0.00 0.00 4AKE +ATOM 385 CA ILE 4 26 -14.909 20.877 11.572 0.00 0.00 4AKE +ATOM 386 HA ILE 4 26 -15.260 21.637 10.892 0.00 0.00 4AKE +ATOM 387 CB ILE 4 26 -13.494 21.260 12.008 0.00 0.00 4AKE +ATOM 388 HB ILE 4 26 -12.806 21.137 11.139 0.00 0.00 4AKE +ATOM 389 CG2 ILE 4 26 -13.493 22.756 12.393 0.00 0.00 4AKE +ATOM 390 HG21 ILE 4 26 -14.176 22.942 13.250 0.00 0.00 4AKE +ATOM 391 HG22 ILE 4 26 -13.821 23.375 11.532 0.00 0.00 4AKE +ATOM 392 HG23 ILE 4 26 -12.472 23.072 12.684 0.00 0.00 4AKE +ATOM 393 CG1 ILE 4 26 -12.967 20.366 13.160 0.00 0.00 4AKE +ATOM 394 HG11 ILE 4 26 -13.099 19.296 12.881 0.00 0.00 4AKE +ATOM 395 HG12 ILE 4 26 -13.571 20.537 14.078 0.00 0.00 4AKE +ATOM 396 CD ILE 4 26 -11.486 20.597 13.475 0.00 0.00 4AKE +ATOM 397 HD1 ILE 4 26 -11.320 21.599 13.923 0.00 0.00 4AKE +ATOM 398 HD2 ILE 4 26 -10.876 20.517 12.551 0.00 0.00 4AKE +ATOM 399 HD3 ILE 4 26 -11.123 19.832 14.190 0.00 0.00 4AKE +ATOM 400 C ILE 4 26 -14.869 19.536 10.820 0.00 0.00 4AKE +ATOM 401 O ILE 4 26 -14.909 18.476 11.450 0.00 0.00 4AKE +ATOM 402 N PRO 4 27 -14.785 19.475 9.491 0.00 0.00 4AKE +ATOM 403 CD PRO 4 27 -14.989 20.599 8.575 0.00 0.00 4AKE +ATOM 404 HD1 PRO 4 27 -14.359 21.472 8.845 0.00 0.00 4AKE +ATOM 405 HD2 PRO 4 27 -16.065 20.889 8.590 0.00 0.00 4AKE +ATOM 406 CA PRO 4 27 -14.747 18.196 8.790 0.00 0.00 4AKE +ATOM 407 HA PRO 4 27 -15.499 17.539 9.205 0.00 0.00 4AKE +ATOM 408 CB PRO 4 27 -15.055 18.576 7.328 0.00 0.00 4AKE +ATOM 409 HB1 PRO 4 27 -16.156 18.534 7.169 0.00 0.00 4AKE +ATOM 410 HB2 PRO 4 27 -14.556 17.924 6.584 0.00 0.00 4AKE +ATOM 411 CG PRO 4 27 -14.609 20.035 7.211 0.00 0.00 4AKE +ATOM 412 HG1 PRO 4 27 -13.506 20.088 7.078 0.00 0.00 4AKE +ATOM 413 HG2 PRO 4 27 -15.103 20.568 6.373 0.00 0.00 4AKE +ATOM 414 C PRO 4 27 -13.403 17.486 8.901 0.00 0.00 4AKE +ATOM 415 O PRO 4 27 -12.343 18.115 8.856 0.00 0.00 4AKE +ATOM 416 N GLN 4 28 -13.428 16.144 9.010 0.00 0.00 4AKE +ATOM 417 HN GLN 4 28 -14.294 15.669 9.125 0.00 0.00 4AKE +ATOM 418 CA GLN 4 28 -12.252 15.300 8.954 0.00 0.00 4AKE +ATOM 419 HA GLN 4 28 -11.438 15.798 9.457 0.00 0.00 4AKE +ATOM 420 CB GLN 4 28 -12.525 13.953 9.668 0.00 0.00 4AKE +ATOM 421 HB1 GLN 4 28 -13.347 13.440 9.119 0.00 0.00 4AKE +ATOM 422 HB2 GLN 4 28 -12.907 14.167 10.693 0.00 0.00 4AKE +ATOM 423 CG GLN 4 28 -11.308 12.994 9.798 0.00 0.00 4AKE +ATOM 424 HG1 GLN 4 28 -10.601 13.365 10.566 0.00 0.00 4AKE +ATOM 425 HG2 GLN 4 28 -10.775 12.902 8.832 0.00 0.00 4AKE +ATOM 426 CD GLN 4 28 -11.800 11.590 10.201 0.00 0.00 4AKE +ATOM 427 OE1 GLN 4 28 -12.962 11.363 10.417 0.00 0.00 4AKE +ATOM 428 NE2 GLN 4 28 -10.839 10.618 10.271 0.00 0.00 4AKE +ATOM 429 HE21 GLN 4 28 -11.186 9.683 10.363 0.00 0.00 4AKE +ATOM 430 HE22 GLN 4 28 -9.874 10.815 10.272 0.00 0.00 4AKE +ATOM 431 C GLN 4 28 -11.813 15.047 7.514 0.00 0.00 4AKE +ATOM 432 O GLN 4 28 -12.562 14.577 6.658 0.00 0.00 4AKE +ATOM 433 N ILE 4 29 -10.551 15.379 7.209 0.00 0.00 4AKE +ATOM 434 HN ILE 4 29 -9.970 15.823 7.903 0.00 0.00 4AKE +ATOM 435 CA ILE 4 29 -9.920 15.175 5.925 0.00 0.00 4AKE +ATOM 436 HA ILE 4 29 -10.639 14.798 5.212 0.00 0.00 4AKE +ATOM 437 CB ILE 4 29 -9.363 16.494 5.388 0.00 0.00 4AKE +ATOM 438 HB ILE 4 29 -8.654 16.912 6.142 0.00 0.00 4AKE +ATOM 439 CG2 ILE 4 29 -8.610 16.289 4.056 0.00 0.00 4AKE +ATOM 440 HG21 ILE 4 29 -9.292 15.885 3.285 0.00 0.00 4AKE +ATOM 441 HG22 ILE 4 29 -7.750 15.599 4.179 0.00 0.00 4AKE +ATOM 442 HG23 ILE 4 29 -8.202 17.253 3.684 0.00 0.00 4AKE +ATOM 443 CG1 ILE 4 29 -10.518 17.511 5.218 0.00 0.00 4AKE +ATOM 444 HG11 ILE 4 29 -11.037 17.652 6.194 0.00 0.00 4AKE +ATOM 445 HG12 ILE 4 29 -11.271 17.105 4.508 0.00 0.00 4AKE +ATOM 446 CD ILE 4 29 -10.048 18.884 4.733 0.00 0.00 4AKE +ATOM 447 HD1 ILE 4 29 -9.744 18.862 3.666 0.00 0.00 4AKE +ATOM 448 HD2 ILE 4 29 -9.191 19.242 5.342 0.00 0.00 4AKE +ATOM 449 HD3 ILE 4 29 -10.871 19.620 4.839 0.00 0.00 4AKE +ATOM 450 C ILE 4 29 -8.866 14.093 6.122 0.00 0.00 4AKE +ATOM 451 O ILE 4 29 -7.693 14.349 6.392 0.00 0.00 4AKE +ATOM 452 N SER 4 30 -9.299 12.821 6.018 0.00 0.00 4AKE +ATOM 453 HN SER 4 30 -10.263 12.643 5.844 0.00 0.00 4AKE +ATOM 454 CA SER 4 30 -8.450 11.644 6.182 0.00 0.00 4AKE +ATOM 455 HA SER 4 30 -7.572 11.911 6.747 0.00 0.00 4AKE +ATOM 456 CB SER 4 30 -9.171 10.501 6.962 0.00 0.00 4AKE +ATOM 457 HB1 SER 4 30 -10.210 10.395 6.578 0.00 0.00 4AKE +ATOM 458 HB2 SER 4 30 -9.244 10.808 8.030 0.00 0.00 4AKE +ATOM 459 OG SER 4 30 -8.503 9.231 6.888 0.00 0.00 4AKE +ATOM 460 HG1 SER 4 30 -9.153 8.571 7.256 0.00 0.00 4AKE +ATOM 461 C SER 4 30 -7.982 11.130 4.834 0.00 0.00 4AKE +ATOM 462 O SER 4 30 -8.767 10.674 4.000 0.00 0.00 4AKE +ATOM 463 N THR 4 31 -6.659 11.165 4.571 0.00 0.00 4AKE +ATOM 464 HN THR 4 31 -6.026 11.531 5.257 0.00 0.00 4AKE +ATOM 465 CA THR 4 31 -6.086 10.679 3.312 0.00 0.00 4AKE +ATOM 466 HA THR 4 31 -6.658 11.093 2.498 0.00 0.00 4AKE +ATOM 467 CB THR 4 31 -4.631 11.052 3.074 0.00 0.00 4AKE +ATOM 468 HB THR 4 31 -4.212 10.498 2.197 0.00 0.00 4AKE +ATOM 469 OG1 THR 4 31 -3.825 10.808 4.221 0.00 0.00 4AKE +ATOM 470 HG1 THR 4 31 -3.044 11.367 4.120 0.00 0.00 4AKE +ATOM 471 CG2 THR 4 31 -4.586 12.546 2.752 0.00 0.00 4AKE +ATOM 472 HG21 THR 4 31 -4.990 13.152 3.591 0.00 0.00 4AKE +ATOM 473 HG22 THR 4 31 -5.191 12.762 1.844 0.00 0.00 4AKE +ATOM 474 HG23 THR 4 31 -3.547 12.871 2.542 0.00 0.00 4AKE +ATOM 475 C THR 4 31 -6.191 9.193 3.144 0.00 0.00 4AKE +ATOM 476 O THR 4 31 -6.322 8.690 2.033 0.00 0.00 4AKE +ATOM 477 N GLY 4 32 -6.177 8.428 4.248 0.00 0.00 4AKE +ATOM 478 HN GLY 4 32 -6.184 8.897 5.133 0.00 0.00 4AKE +ATOM 479 CA GLY 4 32 -6.312 6.983 4.176 0.00 0.00 4AKE +ATOM 480 HA1 GLY 4 32 -6.153 6.595 5.167 0.00 0.00 4AKE +ATOM 481 HA2 GLY 4 32 -5.621 6.603 3.437 0.00 0.00 4AKE +ATOM 482 C GLY 4 32 -7.685 6.558 3.745 0.00 0.00 4AKE +ATOM 483 O GLY 4 32 -7.845 5.612 2.977 0.00 0.00 4AKE +ATOM 484 N ASP 4 33 -8.710 7.248 4.254 0.00 0.00 4AKE +ATOM 485 HN ASP 4 33 -8.573 7.994 4.912 0.00 0.00 4AKE +ATOM 486 CA ASP 4 33 -10.094 6.960 3.959 0.00 0.00 4AKE +ATOM 487 HA ASP 4 33 -10.218 5.889 3.892 0.00 0.00 4AKE +ATOM 488 CB ASP 4 33 -10.973 7.464 5.119 0.00 0.00 4AKE +ATOM 489 HB1 ASP 4 33 -12.051 7.294 4.938 0.00 0.00 4AKE +ATOM 490 HB2 ASP 4 33 -10.802 8.544 5.309 0.00 0.00 4AKE +ATOM 491 CG ASP 4 33 -10.534 6.653 6.324 0.00 0.00 4AKE +ATOM 492 OD1 ASP 4 33 -10.402 5.397 6.186 0.00 0.00 4AKE +ATOM 493 OD2 ASP 4 33 -10.159 7.270 7.345 0.00 0.00 4AKE +ATOM 494 C ASP 4 33 -10.485 7.452 2.579 0.00 0.00 4AKE +ATOM 495 O ASP 4 33 -11.147 6.727 1.840 0.00 0.00 4AKE +ATOM 496 N MET 4 34 -9.992 8.631 2.141 0.00 0.00 4AKE +ATOM 497 HN MET 4 34 -9.513 9.240 2.778 0.00 0.00 4AKE +ATOM 498 CA MET 4 34 -10.082 9.055 0.748 0.00 0.00 4AKE +ATOM 499 HA MET 4 34 -11.131 9.102 0.492 0.00 0.00 4AKE +ATOM 500 CB MET 4 34 -9.469 10.460 0.535 0.00 0.00 4AKE +ATOM 501 HB1 MET 4 34 -9.399 10.667 -0.558 0.00 0.00 4AKE +ATOM 502 HB2 MET 4 34 -8.440 10.486 0.953 0.00 0.00 4AKE +ATOM 503 CG MET 4 34 -10.326 11.578 1.159 0.00 0.00 4AKE +ATOM 504 HG1 MET 4 34 -10.339 11.459 2.265 0.00 0.00 4AKE +ATOM 505 HG2 MET 4 34 -11.373 11.436 0.810 0.00 0.00 4AKE +ATOM 506 SD MET 4 34 -9.779 13.252 0.709 0.00 0.00 4AKE +ATOM 507 CE MET 4 34 -8.692 13.446 2.142 0.00 0.00 4AKE +ATOM 508 HE1 MET 4 34 -8.006 12.584 2.242 0.00 0.00 4AKE +ATOM 509 HE2 MET 4 34 -9.284 13.510 3.080 0.00 0.00 4AKE +ATOM 510 HE3 MET 4 34 -8.073 14.363 2.053 0.00 0.00 4AKE +ATOM 511 C MET 4 34 -9.464 8.066 -0.243 0.00 0.00 4AKE +ATOM 512 O MET 4 34 -10.123 7.645 -1.193 0.00 0.00 4AKE +ATOM 513 N LEU 4 35 -8.210 7.616 -0.018 0.00 0.00 4AKE +ATOM 514 HN LEU 4 35 -7.667 7.994 0.736 0.00 0.00 4AKE +ATOM 515 CA LEU 4 35 -7.565 6.585 -0.822 0.00 0.00 4AKE +ATOM 516 HA LEU 4 35 -7.530 6.933 -1.845 0.00 0.00 4AKE +ATOM 517 CB LEU 4 35 -6.122 6.323 -0.314 0.00 0.00 4AKE +ATOM 518 HB1 LEU 4 35 -5.720 5.400 -0.787 0.00 0.00 4AKE +ATOM 519 HB2 LEU 4 35 -6.162 6.154 0.784 0.00 0.00 4AKE +ATOM 520 CG LEU 4 35 -5.109 7.455 -0.599 0.00 0.00 4AKE +ATOM 521 HG LEU 4 35 -5.544 8.427 -0.269 0.00 0.00 4AKE +ATOM 522 CD1 LEU 4 35 -3.809 7.215 0.187 0.00 0.00 4AKE +ATOM 523 HD11 LEU 4 35 -3.385 6.221 -0.072 0.00 0.00 4AKE +ATOM 524 HD12 LEU 4 35 -4.009 7.246 1.278 0.00 0.00 4AKE +ATOM 525 HD13 LEU 4 35 -3.058 7.994 -0.062 0.00 0.00 4AKE +ATOM 526 CD2 LEU 4 35 -4.784 7.566 -2.091 0.00 0.00 4AKE +ATOM 527 HD21 LEU 4 35 -5.692 7.759 -2.697 0.00 0.00 4AKE +ATOM 528 HD22 LEU 4 35 -4.338 6.615 -2.426 0.00 0.00 4AKE +ATOM 529 HD23 LEU 4 35 -4.051 8.378 -2.280 0.00 0.00 4AKE +ATOM 530 C LEU 4 35 -8.347 5.264 -0.852 0.00 0.00 4AKE +ATOM 531 O LEU 4 35 -8.646 4.710 -1.906 0.00 0.00 4AKE +ATOM 532 N ARG 4 36 -8.757 4.728 0.315 0.00 0.00 4AKE +ATOM 533 HN ARG 4 36 -8.503 5.181 1.173 0.00 0.00 4AKE +ATOM 534 CA ARG 4 36 -9.562 3.516 0.392 0.00 0.00 4AKE +ATOM 535 HA ARG 4 36 -9.068 2.749 -0.191 0.00 0.00 4AKE +ATOM 536 CB ARG 4 36 -9.711 3.065 1.858 0.00 0.00 4AKE +ATOM 537 HB1 ARG 4 36 -10.587 2.388 1.971 0.00 0.00 4AKE +ATOM 538 HB2 ARG 4 36 -9.907 3.973 2.476 0.00 0.00 4AKE +ATOM 539 CG ARG 4 36 -8.484 2.321 2.395 0.00 0.00 4AKE +ATOM 540 HG1 ARG 4 36 -7.608 3.009 2.391 0.00 0.00 4AKE +ATOM 541 HG2 ARG 4 36 -8.235 1.489 1.697 0.00 0.00 4AKE +ATOM 542 CD ARG 4 36 -8.731 1.759 3.797 0.00 0.00 4AKE +ATOM 543 HD1 ARG 4 36 -7.913 1.066 4.109 0.00 0.00 4AKE +ATOM 544 HD2 ARG 4 36 -9.691 1.197 3.812 0.00 0.00 4AKE +ATOM 545 NE ARG 4 36 -8.853 2.900 4.759 0.00 0.00 4AKE +ATOM 546 HE ARG 4 36 -9.708 3.407 4.928 0.00 0.00 4AKE +ATOM 547 CZ ARG 4 36 -7.800 3.483 5.335 0.00 0.00 4AKE +ATOM 548 NH1 ARG 4 36 -6.563 3.135 5.004 0.00 0.00 4AKE +ATOM 549 HH11 ARG 4 36 -6.447 2.446 4.297 0.00 0.00 4AKE +ATOM 550 HH12 ARG 4 36 -5.803 3.411 5.562 0.00 0.00 4AKE +ATOM 551 NH2 ARG 4 36 -8.005 4.398 6.273 0.00 0.00 4AKE +ATOM 552 HH21 ARG 4 36 -7.345 5.107 6.430 0.00 0.00 4AKE +ATOM 553 HH22 ARG 4 36 -8.975 4.773 6.342 0.00 0.00 4AKE +ATOM 554 C ARG 4 36 -10.984 3.618 -0.145 0.00 0.00 4AKE +ATOM 555 O ARG 4 36 -11.616 2.606 -0.469 0.00 0.00 4AKE +ATOM 556 N ALA 4 37 -11.558 4.826 -0.202 0.00 0.00 4AKE +ATOM 557 HN ALA 4 37 -11.112 5.630 0.206 0.00 0.00 4AKE +ATOM 558 CA ALA 4 37 -12.791 5.086 -0.899 0.00 0.00 4AKE +ATOM 559 HA ALA 4 37 -13.491 4.299 -0.678 0.00 0.00 4AKE +ATOM 560 CB ALA 4 37 -13.399 6.424 -0.449 0.00 0.00 4AKE +ATOM 561 HB1 ALA 4 37 -12.701 7.264 -0.652 0.00 0.00 4AKE +ATOM 562 HB2 ALA 4 37 -13.588 6.403 0.647 0.00 0.00 4AKE +ATOM 563 HB3 ALA 4 37 -14.359 6.624 -0.971 0.00 0.00 4AKE +ATOM 564 C ALA 4 37 -12.558 5.031 -2.394 0.00 0.00 4AKE +ATOM 565 O ALA 4 37 -13.131 4.166 -3.050 0.00 0.00 4AKE +ATOM 566 N ALA 4 38 -11.645 5.875 -2.915 0.00 0.00 4AKE +ATOM 567 HN ALA 4 38 -11.159 6.518 -2.313 0.00 0.00 4AKE +ATOM 568 CA ALA 4 38 -11.257 5.964 -4.309 0.00 0.00 4AKE +ATOM 569 HA ALA 4 38 -12.119 6.313 -4.858 0.00 0.00 4AKE +ATOM 570 CB ALA 4 38 -10.113 6.988 -4.437 0.00 0.00 4AKE +ATOM 571 HB1 ALA 4 38 -9.237 6.681 -3.825 0.00 0.00 4AKE +ATOM 572 HB2 ALA 4 38 -10.447 7.986 -4.080 0.00 0.00 4AKE +ATOM 573 HB3 ALA 4 38 -9.788 7.094 -5.494 0.00 0.00 4AKE +ATOM 574 C ALA 4 38 -10.850 4.644 -4.955 0.00 0.00 4AKE +ATOM 575 O ALA 4 38 -11.277 4.315 -6.054 0.00 0.00 4AKE +ATOM 576 N VAL 4 39 -10.050 3.813 -4.268 0.00 0.00 4AKE +ATOM 577 HN VAL 4 39 -9.626 4.139 -3.419 0.00 0.00 4AKE +ATOM 578 CA VAL 4 39 -9.698 2.468 -4.712 0.00 0.00 4AKE +ATOM 579 HA VAL 4 39 -9.261 2.534 -5.696 0.00 0.00 4AKE +ATOM 580 CB VAL 4 39 -8.667 1.886 -3.750 0.00 0.00 4AKE +ATOM 581 HB VAL 4 39 -9.000 2.078 -2.704 0.00 0.00 4AKE +ATOM 582 CG1 VAL 4 39 -8.456 0.370 -3.936 0.00 0.00 4AKE +ATOM 583 HG11 VAL 4 39 -8.214 0.150 -4.998 0.00 0.00 4AKE +ATOM 584 HG12 VAL 4 39 -9.355 -0.212 -3.649 0.00 0.00 4AKE +ATOM 585 HG13 VAL 4 39 -7.604 0.027 -3.310 0.00 0.00 4AKE +ATOM 586 CG2 VAL 4 39 -7.339 2.624 -3.996 0.00 0.00 4AKE +ATOM 587 HG21 VAL 4 39 -7.451 3.724 -3.904 0.00 0.00 4AKE +ATOM 588 HG22 VAL 4 39 -6.957 2.403 -5.015 0.00 0.00 4AKE +ATOM 589 HG23 VAL 4 39 -6.570 2.294 -3.271 0.00 0.00 4AKE +ATOM 590 C VAL 4 39 -10.896 1.535 -4.863 0.00 0.00 4AKE +ATOM 591 O VAL 4 39 -10.975 0.724 -5.781 0.00 0.00 4AKE +ATOM 592 N LYS 4 40 -11.878 1.636 -3.954 0.00 0.00 4AKE +ATOM 593 HN LYS 4 40 -11.843 2.390 -3.303 0.00 0.00 4AKE +ATOM 594 CA LYS 4 40 -13.043 0.775 -3.917 0.00 0.00 4AKE +ATOM 595 HA LYS 4 40 -12.750 -0.230 -4.195 0.00 0.00 4AKE +ATOM 596 CB LYS 4 40 -13.587 0.793 -2.469 0.00 0.00 4AKE +ATOM 597 HB1 LYS 4 40 -13.872 1.843 -2.246 0.00 0.00 4AKE +ATOM 598 HB2 LYS 4 40 -12.745 0.516 -1.796 0.00 0.00 4AKE +ATOM 599 CG LYS 4 40 -14.767 -0.153 -2.207 0.00 0.00 4AKE +ATOM 600 HG1 LYS 4 40 -14.437 -1.202 -2.393 0.00 0.00 4AKE +ATOM 601 HG2 LYS 4 40 -15.582 0.048 -2.943 0.00 0.00 4AKE +ATOM 602 CD LYS 4 40 -15.351 -0.032 -0.786 0.00 0.00 4AKE +ATOM 603 HD1 LYS 4 40 -14.584 -0.315 -0.037 0.00 0.00 4AKE +ATOM 604 HD2 LYS 4 40 -16.164 -0.797 -0.722 0.00 0.00 4AKE +ATOM 605 CE LYS 4 40 -15.991 1.338 -0.488 0.00 0.00 4AKE +ATOM 606 HE1 LYS 4 40 -16.930 1.202 0.091 0.00 0.00 4AKE +ATOM 607 HE2 LYS 4 40 -16.231 1.860 -1.441 0.00 0.00 4AKE +ATOM 608 NZ LYS 4 40 -15.091 2.212 0.308 0.00 0.00 4AKE +ATOM 609 HZ1 LYS 4 40 -14.163 2.292 -0.162 0.00 0.00 4AKE +ATOM 610 HZ2 LYS 4 40 -14.978 1.824 1.264 0.00 0.00 4AKE +ATOM 611 HZ3 LYS 4 40 -15.515 3.160 0.396 0.00 0.00 4AKE +ATOM 612 C LYS 4 40 -14.134 1.190 -4.897 0.00 0.00 4AKE +ATOM 613 O LYS 4 40 -14.778 0.343 -5.504 0.00 0.00 4AKE +ATOM 614 N SER 4 41 -14.376 2.504 -5.075 0.00 0.00 4AKE +ATOM 615 HN SER 4 41 -13.900 3.215 -4.548 0.00 0.00 4AKE +ATOM 616 CA SER 4 41 -15.274 3.016 -6.107 0.00 0.00 4AKE +ATOM 617 HA SER 4 41 -16.149 2.384 -6.169 0.00 0.00 4AKE +ATOM 618 CB SER 4 41 -15.732 4.476 -5.824 0.00 0.00 4AKE +ATOM 619 HB1 SER 4 41 -16.467 4.446 -4.989 0.00 0.00 4AKE +ATOM 620 HB2 SER 4 41 -16.250 4.913 -6.708 0.00 0.00 4AKE +ATOM 621 OG SER 4 41 -14.646 5.311 -5.411 0.00 0.00 4AKE +ATOM 622 HG1 SER 4 41 -14.387 5.875 -6.164 0.00 0.00 4AKE +ATOM 623 C SER 4 41 -14.646 2.997 -7.485 0.00 0.00 4AKE +ATOM 624 O SER 4 41 -15.336 3.094 -8.494 0.00 0.00 4AKE +ATOM 625 N GLY 4 42 -13.306 2.892 -7.557 0.00 0.00 4AKE +ATOM 626 HN GLY 4 42 -12.781 2.838 -6.710 0.00 0.00 4AKE +ATOM 627 CA GLY 4 42 -12.558 2.895 -8.807 0.00 0.00 4AKE +ATOM 628 HA1 GLY 4 42 -13.085 2.301 -9.540 0.00 0.00 4AKE +ATOM 629 HA2 GLY 4 42 -11.566 2.530 -8.586 0.00 0.00 4AKE +ATOM 630 C GLY 4 42 -12.404 4.281 -9.361 0.00 0.00 4AKE +ATOM 631 O GLY 4 42 -12.317 4.488 -10.569 0.00 0.00 4AKE +ATOM 632 N SER 4 43 -12.328 5.280 -8.466 0.00 0.00 4AKE +ATOM 633 HN SER 4 43 -12.300 5.040 -7.495 0.00 0.00 4AKE +ATOM 634 CA SER 4 43 -12.243 6.689 -8.806 0.00 0.00 4AKE +ATOM 635 HA SER 4 43 -13.067 6.922 -9.464 0.00 0.00 4AKE +ATOM 636 CB SER 4 43 -12.273 7.637 -7.580 0.00 0.00 4AKE +ATOM 637 HB1 SER 4 43 -12.202 8.698 -7.913 0.00 0.00 4AKE +ATOM 638 HB2 SER 4 43 -11.395 7.423 -6.930 0.00 0.00 4AKE +ATOM 639 OG SER 4 43 -13.475 7.468 -6.827 0.00 0.00 4AKE +ATOM 640 HG1 SER 4 43 -13.444 8.111 -6.107 0.00 0.00 4AKE +ATOM 641 C SER 4 43 -10.953 7.000 -9.515 0.00 0.00 4AKE +ATOM 642 O SER 4 43 -9.883 6.546 -9.115 0.00 0.00 4AKE +ATOM 643 N GLU 4 44 -11.016 7.800 -10.598 0.00 0.00 4AKE +ATOM 644 HN GLU 4 44 -11.894 8.111 -10.944 0.00 0.00 4AKE +ATOM 645 CA GLU 4 44 -9.861 8.108 -11.418 0.00 0.00 4AKE +ATOM 646 HA GLU 4 44 -9.538 7.169 -11.827 0.00 0.00 4AKE +ATOM 647 CB GLU 4 44 -10.236 9.048 -12.589 0.00 0.00 4AKE +ATOM 648 HB1 GLU 4 44 -10.615 10.019 -12.206 0.00 0.00 4AKE +ATOM 649 HB2 GLU 4 44 -11.066 8.565 -13.159 0.00 0.00 4AKE +ATOM 650 CG GLU 4 44 -9.069 9.281 -13.584 0.00 0.00 4AKE +ATOM 651 HG1 GLU 4 44 -8.269 9.893 -13.119 0.00 0.00 4AKE +ATOM 652 HG2 GLU 4 44 -9.434 9.807 -14.489 0.00 0.00 4AKE +ATOM 653 CD GLU 4 44 -8.481 7.941 -13.999 0.00 0.00 4AKE +ATOM 654 OE1 GLU 4 44 -9.273 7.045 -14.396 0.00 0.00 4AKE +ATOM 655 OE2 GLU 4 44 -7.272 7.694 -13.764 0.00 0.00 4AKE +ATOM 656 C GLU 4 44 -8.671 8.645 -10.643 0.00 0.00 4AKE +ATOM 657 O GLU 4 44 -7.580 8.079 -10.649 0.00 0.00 4AKE +ATOM 658 N LEU 4 45 -8.897 9.705 -9.861 0.00 0.00 4AKE +ATOM 659 HN LEU 4 45 -9.779 10.159 -9.868 0.00 0.00 4AKE +ATOM 660 CA LEU 4 45 -7.943 10.163 -8.885 0.00 0.00 4AKE +ATOM 661 HA LEU 4 45 -6.950 10.101 -9.309 0.00 0.00 4AKE +ATOM 662 CB LEU 4 45 -8.272 11.631 -8.541 0.00 0.00 4AKE +ATOM 663 HB1 LEU 4 45 -9.249 11.673 -8.010 0.00 0.00 4AKE +ATOM 664 HB2 LEU 4 45 -8.395 12.197 -9.492 0.00 0.00 4AKE +ATOM 665 CG LEU 4 45 -7.215 12.365 -7.698 0.00 0.00 4AKE +ATOM 666 HG LEU 4 45 -7.004 11.767 -6.780 0.00 0.00 4AKE +ATOM 667 CD1 LEU 4 45 -5.905 12.565 -8.472 0.00 0.00 4AKE +ATOM 668 HD11 LEU 4 45 -6.095 13.163 -9.390 0.00 0.00 4AKE +ATOM 669 HD12 LEU 4 45 -5.450 11.599 -8.766 0.00 0.00 4AKE +ATOM 670 HD13 LEU 4 45 -5.174 13.120 -7.847 0.00 0.00 4AKE +ATOM 671 CD2 LEU 4 45 -7.772 13.725 -7.256 0.00 0.00 4AKE +ATOM 672 HD21 LEU 4 45 -8.716 13.596 -6.686 0.00 0.00 4AKE +ATOM 673 HD22 LEU 4 45 -7.991 14.365 -8.138 0.00 0.00 4AKE +ATOM 674 HD23 LEU 4 45 -7.043 14.261 -6.613 0.00 0.00 4AKE +ATOM 675 C LEU 4 45 -7.987 9.287 -7.632 0.00 0.00 4AKE +ATOM 676 O LEU 4 45 -8.877 9.413 -6.791 0.00 0.00 4AKE +ATOM 677 N GLY 4 46 -7.030 8.345 -7.486 0.00 0.00 4AKE +ATOM 678 HN GLY 4 46 -6.379 8.161 -8.228 0.00 0.00 4AKE +ATOM 679 CA GLY 4 46 -6.870 7.577 -6.257 0.00 0.00 4AKE +ATOM 680 HA1 GLY 4 46 -7.672 7.786 -5.566 0.00 0.00 4AKE +ATOM 681 HA2 GLY 4 46 -5.909 7.851 -5.847 0.00 0.00 4AKE +ATOM 682 C GLY 4 46 -6.834 6.087 -6.436 0.00 0.00 4AKE +ATOM 683 O GLY 4 46 -6.233 5.400 -5.616 0.00 0.00 4AKE +ATOM 684 N LYS 4 47 -7.448 5.513 -7.496 0.00 0.00 4AKE +ATOM 685 HN LYS 4 47 -7.978 6.072 -8.136 0.00 0.00 4AKE +ATOM 686 CA LYS 4 47 -7.478 4.061 -7.694 0.00 0.00 4AKE +ATOM 687 HA LYS 4 47 -7.936 3.658 -6.805 0.00 0.00 4AKE +ATOM 688 CB LYS 4 47 -8.352 3.614 -8.905 0.00 0.00 4AKE +ATOM 689 HB1 LYS 4 47 -9.275 4.230 -8.924 0.00 0.00 4AKE +ATOM 690 HB2 LYS 4 47 -8.674 2.564 -8.713 0.00 0.00 4AKE +ATOM 691 CG LYS 4 47 -7.656 3.643 -10.284 0.00 0.00 4AKE +ATOM 692 HG1 LYS 4 47 -6.771 2.963 -10.236 0.00 0.00 4AKE +ATOM 693 HG2 LYS 4 47 -7.278 4.666 -10.493 0.00 0.00 4AKE +ATOM 694 CD LYS 4 47 -8.538 3.112 -11.430 0.00 0.00 4AKE +ATOM 695 HD1 LYS 4 47 -9.229 2.343 -11.013 0.00 0.00 4AKE +ATOM 696 HD2 LYS 4 47 -7.889 2.585 -12.167 0.00 0.00 4AKE +ATOM 697 CE LYS 4 47 -9.359 4.178 -12.169 0.00 0.00 4AKE +ATOM 698 HE1 LYS 4 47 -9.962 4.775 -11.452 0.00 0.00 4AKE +ATOM 699 HE2 LYS 4 47 -10.044 3.691 -12.899 0.00 0.00 4AKE +ATOM 700 NZ LYS 4 47 -8.460 5.082 -12.909 0.00 0.00 4AKE +ATOM 701 HZ1 LYS 4 47 -7.846 4.588 -13.573 0.00 0.00 4AKE +ATOM 702 HZ2 LYS 4 47 -7.874 5.666 -12.283 0.00 0.00 4AKE +ATOM 703 HZ3 LYS 4 47 -8.988 5.794 -13.500 0.00 0.00 4AKE +ATOM 704 C LYS 4 47 -6.111 3.387 -7.798 0.00 0.00 4AKE +ATOM 705 O LYS 4 47 -5.949 2.215 -7.466 0.00 0.00 4AKE +ATOM 706 N GLN 4 48 -5.089 4.144 -8.247 0.00 0.00 4AKE +ATOM 707 HN GLN 4 48 -5.272 5.108 -8.461 0.00 0.00 4AKE +ATOM 708 CA GLN 4 48 -3.711 3.735 -8.443 0.00 0.00 4AKE +ATOM 709 HA GLN 4 48 -3.696 2.858 -9.078 0.00 0.00 4AKE +ATOM 710 CB GLN 4 48 -2.886 4.895 -9.080 0.00 0.00 4AKE +ATOM 711 HB1 GLN 4 48 -1.872 4.487 -9.308 0.00 0.00 4AKE +ATOM 712 HB2 GLN 4 48 -2.746 5.707 -8.332 0.00 0.00 4AKE +ATOM 713 CG GLN 4 48 -3.432 5.526 -10.393 0.00 0.00 4AKE +ATOM 714 HG1 GLN 4 48 -3.807 4.730 -11.068 0.00 0.00 4AKE +ATOM 715 HG2 GLN 4 48 -2.586 6.043 -10.898 0.00 0.00 4AKE +ATOM 716 CD GLN 4 48 -4.533 6.574 -10.188 0.00 0.00 4AKE +ATOM 717 OE1 GLN 4 48 -5.036 6.807 -9.085 0.00 0.00 4AKE +ATOM 718 NE2 GLN 4 48 -4.956 7.219 -11.294 0.00 0.00 4AKE +ATOM 719 HE21 GLN 4 48 -5.777 7.795 -11.214 0.00 0.00 4AKE +ATOM 720 HE22 GLN 4 48 -4.490 7.125 -12.169 0.00 0.00 4AKE +ATOM 721 C GLN 4 48 -3.001 3.373 -7.143 0.00 0.00 4AKE +ATOM 722 O GLN 4 48 -1.942 2.757 -7.132 0.00 0.00 4AKE +ATOM 723 N ALA 4 49 -3.565 3.795 -6.002 0.00 0.00 4AKE +ATOM 724 HN ALA 4 49 -4.433 4.290 -6.033 0.00 0.00 4AKE +ATOM 725 CA ALA 4 49 -2.967 3.643 -4.700 0.00 0.00 4AKE +ATOM 726 HA ALA 4 49 -1.917 3.895 -4.758 0.00 0.00 4AKE +ATOM 727 CB ALA 4 49 -3.703 4.599 -3.764 0.00 0.00 4AKE +ATOM 728 HB1 ALA 4 49 -4.790 4.361 -3.737 0.00 0.00 4AKE +ATOM 729 HB2 ALA 4 49 -3.587 5.638 -4.137 0.00 0.00 4AKE +ATOM 730 HB3 ALA 4 49 -3.306 4.536 -2.729 0.00 0.00 4AKE +ATOM 731 C ALA 4 49 -3.059 2.260 -4.091 0.00 0.00 4AKE +ATOM 732 O ALA 4 49 -2.352 1.970 -3.130 0.00 0.00 4AKE +ATOM 733 N LYS 4 50 -3.943 1.399 -4.625 0.00 0.00 4AKE +ATOM 734 HN LYS 4 50 -4.420 1.673 -5.455 0.00 0.00 4AKE +ATOM 735 CA LYS 4 50 -4.247 0.061 -4.144 0.00 0.00 4AKE +ATOM 736 HA LYS 4 50 -4.850 0.153 -3.254 0.00 0.00 4AKE +ATOM 737 CB LYS 4 50 -5.060 -0.642 -5.252 0.00 0.00 4AKE +ATOM 738 HB1 LYS 4 50 -4.428 -0.710 -6.170 0.00 0.00 4AKE +ATOM 739 HB2 LYS 4 50 -5.930 0.000 -5.511 0.00 0.00 4AKE +ATOM 740 CG LYS 4 50 -5.565 -2.046 -4.903 0.00 0.00 4AKE +ATOM 741 HG1 LYS 4 50 -6.225 -2.024 -4.010 0.00 0.00 4AKE +ATOM 742 HG2 LYS 4 50 -4.689 -2.695 -4.650 0.00 0.00 4AKE +ATOM 743 CD LYS 4 50 -6.277 -2.641 -6.119 0.00 0.00 4AKE +ATOM 744 HD1 LYS 4 50 -5.593 -2.458 -6.986 0.00 0.00 4AKE +ATOM 745 HD2 LYS 4 50 -7.221 -2.081 -6.301 0.00 0.00 4AKE +ATOM 746 CE LYS 4 50 -6.528 -4.136 -5.987 0.00 0.00 4AKE +ATOM 747 HE1 LYS 4 50 -7.349 -4.345 -5.268 0.00 0.00 4AKE +ATOM 748 HE2 LYS 4 50 -5.605 -4.667 -5.663 0.00 0.00 4AKE +ATOM 749 NZ LYS 4 50 -6.905 -4.639 -7.320 0.00 0.00 4AKE +ATOM 750 HZ1 LYS 4 50 -6.089 -4.465 -7.947 0.00 0.00 4AKE +ATOM 751 HZ2 LYS 4 50 -7.729 -4.109 -7.665 0.00 0.00 4AKE +ATOM 752 HZ3 LYS 4 50 -7.107 -5.655 -7.280 0.00 0.00 4AKE +ATOM 753 C LYS 4 50 -3.030 -0.770 -3.752 0.00 0.00 4AKE +ATOM 754 O LYS 4 50 -2.807 -1.053 -2.578 0.00 0.00 4AKE +ATOM 755 N ASP 4 51 -2.183 -1.102 -4.739 0.00 0.00 4AKE +ATOM 756 HN ASP 4 51 -2.381 -0.864 -5.694 0.00 0.00 4AKE +ATOM 757 CA ASP 4 51 -1.021 -1.956 -4.625 0.00 0.00 4AKE +ATOM 758 HA ASP 4 51 -1.343 -2.910 -4.227 0.00 0.00 4AKE +ATOM 759 CB ASP 4 51 -0.452 -2.133 -6.061 0.00 0.00 4AKE +ATOM 760 HB1 ASP 4 51 0.277 -2.963 -6.101 0.00 0.00 4AKE +ATOM 761 HB2 ASP 4 51 0.042 -1.193 -6.388 0.00 0.00 4AKE +ATOM 762 CG ASP 4 51 -1.589 -2.410 -7.039 0.00 0.00 4AKE +ATOM 763 OD1 ASP 4 51 -2.123 -3.545 -7.075 0.00 0.00 4AKE +ATOM 764 OD2 ASP 4 51 -2.004 -1.429 -7.711 0.00 0.00 4AKE +ATOM 765 C ASP 4 51 0.050 -1.383 -3.685 0.00 0.00 4AKE +ATOM 766 O ASP 4 51 0.827 -2.085 -3.036 0.00 0.00 4AKE +ATOM 767 N ILE 4 52 0.098 -0.042 -3.581 0.00 0.00 4AKE +ATOM 768 HN ILE 4 52 -0.575 0.481 -4.098 0.00 0.00 4AKE +ATOM 769 CA ILE 4 52 1.000 0.696 -2.715 0.00 0.00 4AKE +ATOM 770 HA ILE 4 52 1.976 0.240 -2.784 0.00 0.00 4AKE +ATOM 771 CB ILE 4 52 1.113 2.160 -3.142 0.00 0.00 4AKE +ATOM 772 HB ILE 4 52 0.128 2.659 -2.988 0.00 0.00 4AKE +ATOM 773 CG2 ILE 4 52 2.176 2.845 -2.262 0.00 0.00 4AKE +ATOM 774 HG21 ILE 4 52 3.138 2.295 -2.312 0.00 0.00 4AKE +ATOM 775 HG22 ILE 4 52 1.858 2.901 -1.199 0.00 0.00 4AKE +ATOM 776 HG23 ILE 4 52 2.364 3.879 -2.606 0.00 0.00 4AKE +ATOM 777 CG1 ILE 4 52 1.474 2.295 -4.645 0.00 0.00 4AKE +ATOM 778 HG11 ILE 4 52 0.779 1.679 -5.259 0.00 0.00 4AKE +ATOM 779 HG12 ILE 4 52 2.499 1.895 -4.804 0.00 0.00 4AKE +ATOM 780 CD ILE 4 52 1.391 3.735 -5.174 0.00 0.00 4AKE +ATOM 781 HD1 ILE 4 52 2.100 4.405 -4.646 0.00 0.00 4AKE +ATOM 782 HD2 ILE 4 52 0.360 4.129 -5.046 0.00 0.00 4AKE +ATOM 783 HD3 ILE 4 52 1.632 3.756 -6.259 0.00 0.00 4AKE +ATOM 784 C ILE 4 52 0.571 0.591 -1.252 0.00 0.00 4AKE +ATOM 785 O ILE 4 52 1.390 0.322 -0.367 0.00 0.00 4AKE +ATOM 786 N MET 4 53 -0.740 0.764 -0.973 0.00 0.00 4AKE +ATOM 787 HN MET 4 53 -1.379 0.948 -1.724 0.00 0.00 4AKE +ATOM 788 CA MET 4 53 -1.328 0.584 0.346 0.00 0.00 4AKE +ATOM 789 HA MET 4 53 -0.779 1.204 1.040 0.00 0.00 4AKE +ATOM 790 CB MET 4 53 -2.830 0.976 0.374 0.00 0.00 4AKE +ATOM 791 HB1 MET 4 53 -3.257 0.679 1.358 0.00 0.00 4AKE +ATOM 792 HB2 MET 4 53 -3.361 0.391 -0.412 0.00 0.00 4AKE +ATOM 793 CG MET 4 53 -3.091 2.481 0.165 0.00 0.00 4AKE +ATOM 794 HG1 MET 4 53 -2.900 2.728 -0.902 0.00 0.00 4AKE +ATOM 795 HG2 MET 4 53 -2.337 3.044 0.757 0.00 0.00 4AKE +ATOM 796 SD MET 4 53 -4.766 3.020 0.645 0.00 0.00 4AKE +ATOM 797 CE MET 4 53 -5.616 2.119 -0.681 0.00 0.00 4AKE +ATOM 798 HE1 MET 4 53 -5.618 1.023 -0.492 0.00 0.00 4AKE +ATOM 799 HE2 MET 4 53 -5.100 2.281 -1.653 0.00 0.00 4AKE +ATOM 800 HE3 MET 4 53 -6.666 2.459 -0.796 0.00 0.00 4AKE +ATOM 801 C MET 4 53 -1.197 -0.845 0.857 0.00 0.00 4AKE +ATOM 802 O MET 4 53 -0.742 -1.063 1.984 0.00 0.00 4AKE +ATOM 803 N ASP 4 54 -1.557 -1.837 0.019 0.00 0.00 4AKE +ATOM 804 HN ASP 4 54 -1.995 -1.630 -0.862 0.00 0.00 4AKE +ATOM 805 CA ASP 4 54 -1.454 -3.260 0.292 0.00 0.00 4AKE +ATOM 806 HA ASP 4 54 -2.008 -3.473 1.197 0.00 0.00 4AKE +ATOM 807 CB ASP 4 54 -2.096 -4.051 -0.889 0.00 0.00 4AKE +ATOM 808 HB1 ASP 4 54 -1.872 -5.133 -0.791 0.00 0.00 4AKE +ATOM 809 HB2 ASP 4 54 -1.674 -3.696 -1.851 0.00 0.00 4AKE +ATOM 810 CG ASP 4 54 -3.622 -3.918 -0.960 0.00 0.00 4AKE +ATOM 811 OD1 ASP 4 54 -4.251 -3.307 -0.051 0.00 0.00 4AKE +ATOM 812 OD2 ASP 4 54 -4.207 -4.468 -1.933 0.00 0.00 4AKE +ATOM 813 C ASP 4 54 0.001 -3.700 0.565 0.00 0.00 4AKE +ATOM 814 O ASP 4 54 0.287 -4.570 1.388 0.00 0.00 4AKE +ATOM 815 N ALA 4 55 1.002 -3.052 -0.073 0.00 0.00 4AKE +ATOM 816 HN ALA 4 55 0.770 -2.395 -0.791 0.00 0.00 4AKE +ATOM 817 CA ALA 4 55 2.406 -3.289 0.208 0.00 0.00 4AKE +ATOM 818 HA ALA 4 55 2.562 -4.358 0.227 0.00 0.00 4AKE +ATOM 819 CB ALA 4 55 3.275 -2.667 -0.907 0.00 0.00 4AKE +ATOM 820 HB1 ALA 4 55 3.129 -1.565 -0.938 0.00 0.00 4AKE +ATOM 821 HB2 ALA 4 55 2.960 -3.080 -1.890 0.00 0.00 4AKE +ATOM 822 HB3 ALA 4 55 4.349 -2.889 -0.746 0.00 0.00 4AKE +ATOM 823 C ALA 4 55 2.897 -2.756 1.555 0.00 0.00 4AKE +ATOM 824 O ALA 4 55 3.948 -3.178 2.046 0.00 0.00 4AKE +ATOM 825 N GLY 4 56 2.156 -1.808 2.167 0.00 0.00 4AKE +ATOM 826 HN GLY 4 56 1.266 -1.570 1.763 0.00 0.00 4AKE +ATOM 827 CA GLY 4 56 2.512 -1.146 3.417 0.00 0.00 4AKE +ATOM 828 HA1 GLY 4 56 3.044 -1.835 4.057 0.00 0.00 4AKE +ATOM 829 HA2 GLY 4 56 1.595 -0.786 3.855 0.00 0.00 4AKE +ATOM 830 C GLY 4 56 3.390 0.055 3.231 0.00 0.00 4AKE +ATOM 831 O GLY 4 56 4.001 0.530 4.183 0.00 0.00 4AKE +ATOM 832 N LYS 4 57 3.451 0.580 2.001 0.00 0.00 4AKE +ATOM 833 HN LYS 4 57 2.847 0.233 1.285 0.00 0.00 4AKE +ATOM 834 CA LYS 4 57 4.282 1.707 1.635 0.00 0.00 4AKE +ATOM 835 HA LYS 4 57 5.090 1.837 2.343 0.00 0.00 4AKE +ATOM 836 CB LYS 4 57 4.870 1.489 0.220 0.00 0.00 4AKE +ATOM 837 HB1 LYS 4 57 5.426 2.406 -0.089 0.00 0.00 4AKE +ATOM 838 HB2 LYS 4 57 4.030 1.335 -0.493 0.00 0.00 4AKE +ATOM 839 CG LYS 4 57 5.841 0.304 0.123 0.00 0.00 4AKE +ATOM 840 HG1 LYS 4 57 5.349 -0.630 0.474 0.00 0.00 4AKE +ATOM 841 HG2 LYS 4 57 6.695 0.521 0.810 0.00 0.00 4AKE +ATOM 842 CD LYS 4 57 6.344 0.152 -1.319 0.00 0.00 4AKE +ATOM 843 HD1 LYS 4 57 6.511 1.188 -1.702 0.00 0.00 4AKE +ATOM 844 HD2 LYS 4 57 5.532 -0.309 -1.929 0.00 0.00 4AKE +ATOM 845 CE LYS 4 57 7.644 -0.638 -1.428 0.00 0.00 4AKE +ATOM 846 HE1 LYS 4 57 7.483 -1.711 -1.186 0.00 0.00 4AKE +ATOM 847 HE2 LYS 4 57 8.412 -0.217 -0.740 0.00 0.00 4AKE +ATOM 848 NZ LYS 4 57 8.152 -0.525 -2.811 0.00 0.00 4AKE +ATOM 849 HZ1 LYS 4 57 8.302 0.485 -3.016 0.00 0.00 4AKE +ATOM 850 HZ2 LYS 4 57 7.445 -0.904 -3.473 0.00 0.00 4AKE +ATOM 851 HZ3 LYS 4 57 9.052 -1.034 -2.912 0.00 0.00 4AKE +ATOM 852 C LYS 4 57 3.472 2.992 1.619 0.00 0.00 4AKE +ATOM 853 O LYS 4 57 2.240 2.995 1.698 0.00 0.00 4AKE +ATOM 854 N LEU 4 58 4.142 4.148 1.496 0.00 0.00 4AKE +ATOM 855 HN LEU 4 58 5.149 4.170 1.560 0.00 0.00 4AKE +ATOM 856 CA LEU 4 58 3.437 5.392 1.260 0.00 0.00 4AKE +ATOM 857 HA LEU 4 58 2.503 5.363 1.803 0.00 0.00 4AKE +ATOM 858 CB LEU 4 58 4.223 6.625 1.750 0.00 0.00 4AKE +ATOM 859 HB1 LEU 4 58 3.585 7.533 1.675 0.00 0.00 4AKE +ATOM 860 HB2 LEU 4 58 5.093 6.774 1.069 0.00 0.00 4AKE +ATOM 861 CG LEU 4 58 4.777 6.519 3.182 0.00 0.00 4AKE +ATOM 862 HG LEU 4 58 5.376 5.576 3.259 0.00 0.00 4AKE +ATOM 863 CD1 LEU 4 58 5.743 7.683 3.417 0.00 0.00 4AKE +ATOM 864 HD11 LEU 4 58 5.225 8.659 3.322 0.00 0.00 4AKE +ATOM 865 HD12 LEU 4 58 6.555 7.642 2.656 0.00 0.00 4AKE +ATOM 866 HD13 LEU 4 58 6.206 7.601 4.421 0.00 0.00 4AKE +ATOM 867 CD2 LEU 4 58 3.686 6.488 4.266 0.00 0.00 4AKE +ATOM 868 HD21 LEU 4 58 3.048 5.589 4.140 0.00 0.00 4AKE +ATOM 869 HD22 LEU 4 58 3.066 7.403 4.193 0.00 0.00 4AKE +ATOM 870 HD23 LEU 4 58 4.173 6.450 5.264 0.00 0.00 4AKE +ATOM 871 C LEU 4 58 3.096 5.608 -0.212 0.00 0.00 4AKE +ATOM 872 O LEU 4 58 3.821 5.234 -1.131 0.00 0.00 4AKE +ATOM 873 N VAL 4 59 1.947 6.259 -0.464 0.00 0.00 4AKE +ATOM 874 HN VAL 4 59 1.384 6.560 0.291 0.00 0.00 4AKE +ATOM 875 CA VAL 4 59 1.517 6.686 -1.784 0.00 0.00 4AKE +ATOM 876 HA VAL 4 59 1.789 5.932 -2.509 0.00 0.00 4AKE +ATOM 877 CB VAL 4 59 -0.003 6.869 -1.792 0.00 0.00 4AKE +ATOM 878 HB VAL 4 59 -0.290 7.475 -0.901 0.00 0.00 4AKE +ATOM 879 CG1 VAL 4 59 -0.542 7.578 -3.051 0.00 0.00 4AKE +ATOM 880 HG11 VAL 4 59 -0.291 6.998 -3.963 0.00 0.00 4AKE +ATOM 881 HG12 VAL 4 59 -0.129 8.603 -3.155 0.00 0.00 4AKE +ATOM 882 HG13 VAL 4 59 -1.648 7.670 -2.988 0.00 0.00 4AKE +ATOM 883 CG2 VAL 4 59 -0.646 5.473 -1.687 0.00 0.00 4AKE +ATOM 884 HG21 VAL 4 59 -0.285 4.913 -0.800 0.00 0.00 4AKE +ATOM 885 HG22 VAL 4 59 -0.400 4.874 -2.591 0.00 0.00 4AKE +ATOM 886 HG23 VAL 4 59 -1.750 5.560 -1.625 0.00 0.00 4AKE +ATOM 887 C VAL 4 59 2.262 7.958 -2.163 0.00 0.00 4AKE +ATOM 888 O VAL 4 59 2.612 8.762 -1.302 0.00 0.00 4AKE +ATOM 889 N THR 4 60 2.531 8.161 -3.470 0.00 0.00 4AKE +ATOM 890 HN THR 4 60 2.185 7.535 -4.160 0.00 0.00 4AKE +ATOM 891 CA THR 4 60 3.279 9.288 -4.022 0.00 0.00 4AKE +ATOM 892 HA THR 4 60 4.295 9.224 -3.660 0.00 0.00 4AKE +ATOM 893 CB THR 4 60 3.273 9.280 -5.551 0.00 0.00 4AKE +ATOM 894 HB THR 4 60 3.761 10.198 -5.964 0.00 0.00 4AKE +ATOM 895 OG1 THR 4 60 1.944 9.167 -6.043 0.00 0.00 4AKE +ATOM 896 HG1 THR 4 60 1.466 9.910 -5.654 0.00 0.00 4AKE +ATOM 897 CG2 THR 4 60 4.013 8.053 -6.092 0.00 0.00 4AKE +ATOM 898 HG21 THR 4 60 3.494 7.116 -5.802 0.00 0.00 4AKE +ATOM 899 HG22 THR 4 60 5.058 8.023 -5.723 0.00 0.00 4AKE +ATOM 900 HG23 THR 4 60 4.030 8.101 -7.204 0.00 0.00 4AKE +ATOM 901 C THR 4 60 2.728 10.646 -3.624 0.00 0.00 4AKE +ATOM 902 O THR 4 60 1.519 10.875 -3.701 0.00 0.00 4AKE +ATOM 903 N ASP 4 61 3.608 11.592 -3.230 0.00 0.00 4AKE +ATOM 904 HN ASP 4 61 4.582 11.395 -3.131 0.00 0.00 4AKE +ATOM 905 CA ASP 4 61 3.231 12.891 -2.709 0.00 0.00 4AKE +ATOM 906 HA ASP 4 61 2.703 12.706 -1.781 0.00 0.00 4AKE +ATOM 907 CB ASP 4 61 4.487 13.738 -2.388 0.00 0.00 4AKE +ATOM 908 HB1 ASP 4 61 4.198 14.732 -1.987 0.00 0.00 4AKE +ATOM 909 HB2 ASP 4 61 5.115 13.881 -3.291 0.00 0.00 4AKE +ATOM 910 CG ASP 4 61 5.326 13.055 -1.325 0.00 0.00 4AKE +ATOM 911 OD1 ASP 4 61 4.777 12.742 -0.238 0.00 0.00 4AKE +ATOM 912 OD2 ASP 4 61 6.531 12.839 -1.573 0.00 0.00 4AKE +ATOM 913 C ASP 4 61 2.241 13.676 -3.571 0.00 0.00 4AKE +ATOM 914 O ASP 4 61 1.210 14.111 -3.065 0.00 0.00 4AKE +ATOM 915 N GLU 4 62 2.471 13.840 -4.895 0.00 0.00 4AKE +ATOM 916 HN GLU 4 62 3.295 13.477 -5.321 0.00 0.00 4AKE +ATOM 917 CA GLU 4 62 1.573 14.589 -5.772 0.00 0.00 4AKE +ATOM 918 HA GLU 4 62 1.521 15.588 -5.365 0.00 0.00 4AKE +ATOM 919 CB GLU 4 62 2.130 14.737 -7.209 0.00 0.00 4AKE +ATOM 920 HB1 GLU 4 62 3.187 15.084 -7.163 0.00 0.00 4AKE +ATOM 921 HB2 GLU 4 62 1.554 15.547 -7.717 0.00 0.00 4AKE +ATOM 922 CG GLU 4 62 2.060 13.487 -8.122 0.00 0.00 4AKE +ATOM 923 HG1 GLU 4 62 1.021 13.112 -8.213 0.00 0.00 4AKE +ATOM 924 HG2 GLU 4 62 2.716 12.671 -7.762 0.00 0.00 4AKE +ATOM 925 CD GLU 4 62 2.479 13.821 -9.552 0.00 0.00 4AKE +ATOM 926 OE1 GLU 4 62 2.068 14.904 -10.041 0.00 0.00 4AKE +ATOM 927 OE2 GLU 4 62 3.188 12.979 -10.152 0.00 0.00 4AKE +ATOM 928 C GLU 4 62 0.127 14.082 -5.807 0.00 0.00 4AKE +ATOM 929 O GLU 4 62 -0.822 14.855 -5.719 0.00 0.00 4AKE +ATOM 930 N LEU 4 63 -0.060 12.748 -5.856 0.00 0.00 4AKE +ATOM 931 HN LEU 4 63 0.755 12.189 -5.945 0.00 0.00 4AKE +ATOM 932 CA LEU 4 63 -1.335 12.049 -5.863 0.00 0.00 4AKE +ATOM 933 HA LEU 4 63 -1.909 12.419 -6.701 0.00 0.00 4AKE +ATOM 934 CB LEU 4 63 -1.025 10.539 -6.040 0.00 0.00 4AKE +ATOM 935 HB1 LEU 4 63 -0.443 10.182 -5.163 0.00 0.00 4AKE +ATOM 936 HB2 LEU 4 63 -0.362 10.450 -6.933 0.00 0.00 4AKE +ATOM 937 CG LEU 4 63 -2.203 9.567 -6.257 0.00 0.00 4AKE +ATOM 938 HG LEU 4 63 -2.757 9.456 -5.295 0.00 0.00 4AKE +ATOM 939 CD1 LEU 4 63 -3.188 10.048 -7.330 0.00 0.00 4AKE +ATOM 940 HD11 LEU 4 63 -2.651 10.249 -8.282 0.00 0.00 4AKE +ATOM 941 HD12 LEU 4 63 -3.703 10.978 -7.008 0.00 0.00 4AKE +ATOM 942 HD13 LEU 4 63 -3.959 9.271 -7.521 0.00 0.00 4AKE +ATOM 943 CD2 LEU 4 63 -1.644 8.194 -6.665 0.00 0.00 4AKE +ATOM 944 HD21 LEU 4 63 -0.935 7.812 -5.902 0.00 0.00 4AKE +ATOM 945 HD22 LEU 4 63 -1.088 8.284 -7.624 0.00 0.00 4AKE +ATOM 946 HD23 LEU 4 63 -2.460 7.456 -6.802 0.00 0.00 4AKE +ATOM 947 C LEU 4 63 -2.146 12.311 -4.598 0.00 0.00 4AKE +ATOM 948 O LEU 4 63 -3.339 12.615 -4.634 0.00 0.00 4AKE +ATOM 949 N VAL 4 64 -1.484 12.258 -3.427 0.00 0.00 4AKE +ATOM 950 HN VAL 4 64 -0.516 12.002 -3.422 0.00 0.00 4AKE +ATOM 951 CA VAL 4 64 -2.080 12.622 -2.152 0.00 0.00 4AKE +ATOM 952 HA VAL 4 64 -3.047 12.142 -2.087 0.00 0.00 4AKE +ATOM 953 CB VAL 4 64 -1.225 12.148 -0.981 0.00 0.00 4AKE +ATOM 954 HB VAL 4 64 -0.228 12.648 -1.012 0.00 0.00 4AKE +ATOM 955 CG1 VAL 4 64 -1.924 12.469 0.350 0.00 0.00 4AKE +ATOM 956 HG11 VAL 4 64 -2.920 11.981 0.386 0.00 0.00 4AKE +ATOM 957 HG12 VAL 4 64 -2.066 13.562 0.479 0.00 0.00 4AKE +ATOM 958 HG13 VAL 4 64 -1.311 12.100 1.200 0.00 0.00 4AKE +ATOM 959 CG2 VAL 4 64 -1.019 10.626 -1.078 0.00 0.00 4AKE +ATOM 960 HG21 VAL 4 64 -0.397 10.366 -1.959 0.00 0.00 4AKE +ATOM 961 HG22 VAL 4 64 -1.996 10.104 -1.159 0.00 0.00 4AKE +ATOM 962 HG23 VAL 4 64 -0.490 10.254 -0.174 0.00 0.00 4AKE +ATOM 963 C VAL 4 64 -2.334 14.127 -2.044 0.00 0.00 4AKE +ATOM 964 O VAL 4 64 -3.385 14.569 -1.589 0.00 0.00 4AKE +ATOM 965 N ILE 4 65 -1.374 14.967 -2.483 0.00 0.00 4AKE +ATOM 966 HN ILE 4 65 -0.511 14.587 -2.832 0.00 0.00 4AKE +ATOM 967 CA ILE 4 65 -1.485 16.422 -2.503 0.00 0.00 4AKE +ATOM 968 HA ILE 4 65 -1.714 16.742 -1.496 0.00 0.00 4AKE +ATOM 969 CB ILE 4 65 -0.160 17.066 -2.923 0.00 0.00 4AKE +ATOM 970 HB ILE 4 65 0.240 16.501 -3.797 0.00 0.00 4AKE +ATOM 971 CG2 ILE 4 65 -0.330 18.545 -3.335 0.00 0.00 4AKE +ATOM 972 HG21 ILE 4 65 -0.841 19.094 -2.516 0.00 0.00 4AKE +ATOM 973 HG22 ILE 4 65 -0.925 18.620 -4.270 0.00 0.00 4AKE +ATOM 974 HG23 ILE 4 65 0.663 19.005 -3.520 0.00 0.00 4AKE +ATOM 975 CG1 ILE 4 65 0.853 16.945 -1.762 0.00 0.00 4AKE +ATOM 976 HG11 ILE 4 65 0.845 15.899 -1.383 0.00 0.00 4AKE +ATOM 977 HG12 ILE 4 65 0.530 17.602 -0.927 0.00 0.00 4AKE +ATOM 978 CD ILE 4 65 2.292 17.290 -2.159 0.00 0.00 4AKE +ATOM 979 HD1 ILE 4 65 2.392 18.353 -2.452 0.00 0.00 4AKE +ATOM 980 HD2 ILE 4 65 2.628 16.661 -3.011 0.00 0.00 4AKE +ATOM 981 HD3 ILE 4 65 2.986 17.111 -1.308 0.00 0.00 4AKE +ATOM 982 C ILE 4 65 -2.645 16.916 -3.354 0.00 0.00 4AKE +ATOM 983 O ILE 4 65 -3.353 17.839 -2.949 0.00 0.00 4AKE +ATOM 984 N ALA 4 66 -2.890 16.307 -4.530 0.00 0.00 4AKE +ATOM 985 HN ALA 4 66 -2.247 15.622 -4.893 0.00 0.00 4AKE +ATOM 986 CA ALA 4 66 -4.081 16.522 -5.329 0.00 0.00 4AKE +ATOM 987 HA ALA 4 66 -4.138 17.577 -5.569 0.00 0.00 4AKE +ATOM 988 CB ALA 4 66 -3.997 15.729 -6.646 0.00 0.00 4AKE +ATOM 989 HB1 ALA 4 66 -3.954 14.636 -6.457 0.00 0.00 4AKE +ATOM 990 HB2 ALA 4 66 -3.084 16.019 -7.209 0.00 0.00 4AKE +ATOM 991 HB3 ALA 4 66 -4.880 15.947 -7.289 0.00 0.00 4AKE +ATOM 992 C ALA 4 66 -5.358 16.200 -4.556 0.00 0.00 4AKE +ATOM 993 O ALA 4 66 -6.155 17.096 -4.315 0.00 0.00 4AKE +ATOM 994 N LEU 4 67 -5.535 14.949 -4.060 0.00 0.00 4AKE +ATOM 995 HN LEU 4 67 -4.859 14.243 -4.264 0.00 0.00 4AKE +ATOM 996 CA LEU 4 67 -6.669 14.547 -3.219 0.00 0.00 4AKE +ATOM 997 HA LEU 4 67 -7.544 14.539 -3.851 0.00 0.00 4AKE +ATOM 998 CB LEU 4 67 -6.428 13.152 -2.566 0.00 0.00 4AKE +ATOM 999 HB1 LEU 4 67 -7.030 13.066 -1.633 0.00 0.00 4AKE +ATOM 1000 HB2 LEU 4 67 -5.359 13.083 -2.272 0.00 0.00 4AKE +ATOM 1001 CG LEU 4 67 -6.793 11.913 -3.409 0.00 0.00 4AKE +ATOM 1002 HG LEU 4 67 -6.098 11.851 -4.281 0.00 0.00 4AKE +ATOM 1003 CD1 LEU 4 67 -6.624 10.655 -2.543 0.00 0.00 4AKE +ATOM 1004 HD11 LEU 4 67 -7.290 10.716 -1.656 0.00 0.00 4AKE +ATOM 1005 HD12 LEU 4 67 -5.576 10.558 -2.191 0.00 0.00 4AKE +ATOM 1006 HD13 LEU 4 67 -6.898 9.747 -3.120 0.00 0.00 4AKE +ATOM 1007 CD2 LEU 4 67 -8.237 11.958 -3.929 0.00 0.00 4AKE +ATOM 1008 HD21 LEU 4 67 -8.375 12.792 -4.646 0.00 0.00 4AKE +ATOM 1009 HD22 LEU 4 67 -8.948 12.098 -3.088 0.00 0.00 4AKE +ATOM 1010 HD23 LEU 4 67 -8.489 11.015 -4.459 0.00 0.00 4AKE +ATOM 1011 C LEU 4 67 -7.017 15.506 -2.076 0.00 0.00 4AKE +ATOM 1012 O LEU 4 67 -8.181 15.827 -1.827 0.00 0.00 4AKE +ATOM 1013 N VAL 4 68 -6.000 15.991 -1.343 0.00 0.00 4AKE +ATOM 1014 HN VAL 4 68 -5.069 15.673 -1.533 0.00 0.00 4AKE +ATOM 1015 CA VAL 4 68 -6.172 16.981 -0.292 0.00 0.00 4AKE +ATOM 1016 HA VAL 4 68 -6.974 16.644 0.350 0.00 0.00 4AKE +ATOM 1017 CB VAL 4 68 -4.912 17.110 0.555 0.00 0.00 4AKE +ATOM 1018 HB VAL 4 68 -4.040 17.335 -0.102 0.00 0.00 4AKE +ATOM 1019 CG1 VAL 4 68 -5.051 18.222 1.614 0.00 0.00 4AKE +ATOM 1020 HG11 VAL 4 68 -5.974 18.074 2.214 0.00 0.00 4AKE +ATOM 1021 HG12 VAL 4 68 -5.097 19.226 1.142 0.00 0.00 4AKE +ATOM 1022 HG13 VAL 4 68 -4.180 18.207 2.302 0.00 0.00 4AKE +ATOM 1023 CG2 VAL 4 68 -4.673 15.768 1.269 0.00 0.00 4AKE +ATOM 1024 HG21 VAL 4 68 -4.518 14.942 0.547 0.00 0.00 4AKE +ATOM 1025 HG22 VAL 4 68 -5.535 15.516 1.921 0.00 0.00 4AKE +ATOM 1026 HG23 VAL 4 68 -3.768 15.844 1.904 0.00 0.00 4AKE +ATOM 1027 C VAL 4 68 -6.615 18.339 -0.824 0.00 0.00 4AKE +ATOM 1028 O VAL 4 68 -7.538 18.942 -0.286 0.00 0.00 4AKE +ATOM 1029 N LYS 4 69 -5.997 18.852 -1.908 0.00 0.00 4AKE +ATOM 1030 HN LYS 4 69 -5.293 18.323 -2.383 0.00 0.00 4AKE +ATOM 1031 CA LYS 4 69 -6.383 20.111 -2.535 0.00 0.00 4AKE +ATOM 1032 HA LYS 4 69 -6.365 20.874 -1.769 0.00 0.00 4AKE +ATOM 1033 CB LYS 4 69 -5.371 20.516 -3.639 0.00 0.00 4AKE +ATOM 1034 HB1 LYS 4 69 -5.821 21.294 -4.296 0.00 0.00 4AKE +ATOM 1035 HB2 LYS 4 69 -5.168 19.622 -4.270 0.00 0.00 4AKE +ATOM 1036 CG LYS 4 69 -4.066 21.070 -3.037 0.00 0.00 4AKE +ATOM 1037 HG1 LYS 4 69 -3.719 20.359 -2.250 0.00 0.00 4AKE +ATOM 1038 HG2 LYS 4 69 -4.297 22.038 -2.536 0.00 0.00 4AKE +ATOM 1039 CD LYS 4 69 -2.936 21.259 -4.064 0.00 0.00 4AKE +ATOM 1040 HD1 LYS 4 69 -3.301 21.925 -4.878 0.00 0.00 4AKE +ATOM 1041 HD2 LYS 4 69 -2.736 20.256 -4.508 0.00 0.00 4AKE +ATOM 1042 CE LYS 4 69 -1.665 21.837 -3.422 0.00 0.00 4AKE +ATOM 1043 HE1 LYS 4 69 -1.399 21.248 -2.517 0.00 0.00 4AKE +ATOM 1044 HE2 LYS 4 69 -1.827 22.895 -3.122 0.00 0.00 4AKE +ATOM 1045 NZ LYS 4 69 -0.513 21.783 -4.355 0.00 0.00 4AKE +ATOM 1046 HZ1 LYS 4 69 -0.707 22.364 -5.194 0.00 0.00 4AKE +ATOM 1047 HZ2 LYS 4 69 -0.357 20.797 -4.650 0.00 0.00 4AKE +ATOM 1048 HZ3 LYS 4 69 0.347 22.136 -3.881 0.00 0.00 4AKE +ATOM 1049 C LYS 4 69 -7.816 20.126 -3.056 0.00 0.00 4AKE +ATOM 1050 O LYS 4 69 -8.546 21.077 -2.773 0.00 0.00 4AKE +ATOM 1051 N GLU 4 70 -8.271 19.054 -3.743 0.00 0.00 4AKE +ATOM 1052 HN GLU 4 70 -7.641 18.338 -4.055 0.00 0.00 4AKE +ATOM 1053 CA GLU 4 70 -9.667 18.859 -4.122 0.00 0.00 4AKE +ATOM 1054 HA GLU 4 70 -9.944 19.646 -4.813 0.00 0.00 4AKE +ATOM 1055 CB GLU 4 70 -9.913 17.470 -4.782 0.00 0.00 4AKE +ATOM 1056 HB1 GLU 4 70 -10.976 17.426 -5.115 0.00 0.00 4AKE +ATOM 1057 HB2 GLU 4 70 -9.749 16.667 -4.030 0.00 0.00 4AKE +ATOM 1058 CG GLU 4 70 -9.037 17.124 -6.011 0.00 0.00 4AKE +ATOM 1059 HG1 GLU 4 70 -9.328 16.128 -6.403 0.00 0.00 4AKE +ATOM 1060 HG2 GLU 4 70 -7.969 17.090 -5.744 0.00 0.00 4AKE +ATOM 1061 CD GLU 4 70 -9.179 18.104 -7.168 0.00 0.00 4AKE +ATOM 1062 OE1 GLU 4 70 -10.248 18.072 -7.827 0.00 0.00 4AKE +ATOM 1063 OE2 GLU 4 70 -8.198 18.853 -7.417 0.00 0.00 4AKE +ATOM 1064 C GLU 4 70 -10.605 18.926 -2.916 0.00 0.00 4AKE +ATOM 1065 O GLU 4 70 -11.610 19.631 -2.883 0.00 0.00 4AKE +ATOM 1066 N ARG 4 71 -10.278 18.178 -1.840 0.00 0.00 4AKE +ATOM 1067 HN ARG 4 71 -9.457 17.609 -1.884 0.00 0.00 4AKE +ATOM 1068 CA ARG 4 71 -11.091 18.136 -0.640 0.00 0.00 4AKE +ATOM 1069 HA ARG 4 71 -12.091 17.911 -0.971 0.00 0.00 4AKE +ATOM 1070 CB ARG 4 71 -10.606 17.023 0.327 0.00 0.00 4AKE +ATOM 1071 HB1 ARG 4 71 -9.588 17.295 0.688 0.00 0.00 4AKE +ATOM 1072 HB2 ARG 4 71 -10.500 16.081 -0.255 0.00 0.00 4AKE +ATOM 1073 CG ARG 4 71 -11.533 16.781 1.543 0.00 0.00 4AKE +ATOM 1074 HG1 ARG 4 71 -11.587 17.721 2.138 0.00 0.00 4AKE +ATOM 1075 HG2 ARG 4 71 -11.075 16.011 2.200 0.00 0.00 4AKE +ATOM 1076 CD ARG 4 71 -12.950 16.324 1.180 0.00 0.00 4AKE +ATOM 1077 HD1 ARG 4 71 -12.921 15.279 0.793 0.00 0.00 4AKE +ATOM 1078 HD2 ARG 4 71 -13.405 16.970 0.396 0.00 0.00 4AKE +ATOM 1079 NE ARG 4 71 -13.794 16.374 2.423 0.00 0.00 4AKE +ATOM 1080 HE ARG 4 71 -13.949 15.564 2.973 0.00 0.00 4AKE +ATOM 1081 CZ ARG 4 71 -14.496 17.455 2.783 0.00 0.00 4AKE +ATOM 1082 NH1 ARG 4 71 -14.378 18.635 2.202 0.00 0.00 4AKE +ATOM 1083 HH11 ARG 4 71 -13.563 18.903 1.683 0.00 0.00 4AKE +ATOM 1084 HH12 ARG 4 71 -14.940 19.359 2.647 0.00 0.00 4AKE +ATOM 1085 NH2 ARG 4 71 -15.380 17.402 3.770 0.00 0.00 4AKE +ATOM 1086 HH21 ARG 4 71 -15.567 16.591 4.293 0.00 0.00 4AKE +ATOM 1087 HH22 ARG 4 71 -15.790 18.318 3.972 0.00 0.00 4AKE +ATOM 1088 C ARG 4 71 -11.196 19.451 0.124 0.00 0.00 4AKE +ATOM 1089 O ARG 4 71 -12.242 19.734 0.710 0.00 0.00 4AKE +ATOM 1090 N ILE 4 72 -10.126 20.264 0.146 0.00 0.00 4AKE +ATOM 1091 HN ILE 4 72 -9.289 19.973 -0.324 0.00 0.00 4AKE +ATOM 1092 CA ILE 4 72 -10.070 21.559 0.815 0.00 0.00 4AKE +ATOM 1093 HA ILE 4 72 -10.529 21.453 1.788 0.00 0.00 4AKE +ATOM 1094 CB ILE 4 72 -8.604 21.968 1.039 0.00 0.00 4AKE +ATOM 1095 HB ILE 4 72 -8.043 21.774 0.095 0.00 0.00 4AKE +ATOM 1096 CG2 ILE 4 72 -8.443 23.467 1.389 0.00 0.00 4AKE +ATOM 1097 HG21 ILE 4 72 -9.007 23.708 2.314 0.00 0.00 4AKE +ATOM 1098 HG22 ILE 4 72 -8.818 24.112 0.567 0.00 0.00 4AKE +ATOM 1099 HG23 ILE 4 72 -7.375 23.725 1.539 0.00 0.00 4AKE +ATOM 1100 CG1 ILE 4 72 -8.017 21.070 2.161 0.00 0.00 4AKE +ATOM 1101 HG11 ILE 4 72 -8.092 20.007 1.843 0.00 0.00 4AKE +ATOM 1102 HG12 ILE 4 72 -8.646 21.183 3.072 0.00 0.00 4AKE +ATOM 1103 CD ILE 4 72 -6.557 21.370 2.522 0.00 0.00 4AKE +ATOM 1104 HD1 ILE 4 72 -6.470 22.359 3.020 0.00 0.00 4AKE +ATOM 1105 HD2 ILE 4 72 -5.927 21.373 1.608 0.00 0.00 4AKE +ATOM 1106 HD3 ILE 4 72 -6.168 20.599 3.221 0.00 0.00 4AKE +ATOM 1107 C ILE 4 72 -10.904 22.631 0.110 0.00 0.00 4AKE +ATOM 1108 O ILE 4 72 -11.378 23.573 0.744 0.00 0.00 4AKE +ATOM 1109 N ALA 4 73 -11.149 22.504 -1.210 0.00 0.00 4AKE +ATOM 1110 HN ALA 4 73 -10.743 21.758 -1.738 0.00 0.00 4AKE +ATOM 1111 CA ALA 4 73 -11.997 23.417 -1.961 0.00 0.00 4AKE +ATOM 1112 HA ALA 4 73 -11.652 24.426 -1.775 0.00 0.00 4AKE +ATOM 1113 CB ALA 4 73 -11.870 23.100 -3.463 0.00 0.00 4AKE +ATOM 1114 HB1 ALA 4 73 -12.242 22.073 -3.679 0.00 0.00 4AKE +ATOM 1115 HB2 ALA 4 73 -10.807 23.154 -3.780 0.00 0.00 4AKE +ATOM 1116 HB3 ALA 4 73 -12.458 23.821 -4.069 0.00 0.00 4AKE +ATOM 1117 C ALA 4 73 -13.479 23.385 -1.575 0.00 0.00 4AKE +ATOM 1118 O ALA 4 73 -14.192 24.381 -1.697 0.00 0.00 4AKE +ATOM 1119 N GLN 4 74 -13.973 22.229 -1.090 0.00 0.00 4AKE +ATOM 1120 HN GLN 4 74 -13.359 21.449 -1.037 0.00 0.00 4AKE +ATOM 1121 CA GLN 4 74 -15.337 22.042 -0.619 0.00 0.00 4AKE +ATOM 1122 HA GLN 4 74 -16.004 22.240 -1.446 0.00 0.00 4AKE +ATOM 1123 CB GLN 4 74 -15.538 20.585 -0.126 0.00 0.00 4AKE +ATOM 1124 HB1 GLN 4 74 -16.261 20.569 0.722 0.00 0.00 4AKE +ATOM 1125 HB2 GLN 4 74 -14.566 20.241 0.278 0.00 0.00 4AKE +ATOM 1126 CG GLN 4 74 -16.087 19.559 -1.146 0.00 0.00 4AKE +ATOM 1127 HG1 GLN 4 74 -17.029 19.948 -1.586 0.00 0.00 4AKE +ATOM 1128 HG2 GLN 4 74 -16.323 18.617 -0.609 0.00 0.00 4AKE +ATOM 1129 CD GLN 4 74 -15.131 19.272 -2.303 0.00 0.00 4AKE +ATOM 1130 OE1 GLN 4 74 -15.045 20.011 -3.263 0.00 0.00 4AKE +ATOM 1131 NE2 GLN 4 74 -14.422 18.115 -2.226 0.00 0.00 4AKE +ATOM 1132 HE21 GLN 4 74 -13.748 17.996 -2.958 0.00 0.00 4AKE +ATOM 1133 HE22 GLN 4 74 -14.594 17.475 -1.498 0.00 0.00 4AKE +ATOM 1134 C GLN 4 74 -15.728 22.985 0.527 0.00 0.00 4AKE +ATOM 1135 O GLN 4 74 -15.025 23.097 1.533 0.00 0.00 4AKE +ATOM 1136 N GLU 4 75 -16.893 23.669 0.397 0.00 0.00 4AKE +ATOM 1137 HN GLU 4 75 -17.436 23.540 -0.424 0.00 0.00 4AKE +ATOM 1138 CA GLU 4 75 -17.323 24.765 1.264 0.00 0.00 4AKE +ATOM 1139 HA GLU 4 75 -16.588 25.543 1.108 0.00 0.00 4AKE +ATOM 1140 CB GLU 4 75 -18.705 25.359 0.859 0.00 0.00 4AKE +ATOM 1141 HB1 GLU 4 75 -19.530 24.823 1.377 0.00 0.00 4AKE +ATOM 1142 HB2 GLU 4 75 -18.858 25.203 -0.231 0.00 0.00 4AKE +ATOM 1143 CG GLU 4 75 -18.775 26.898 1.121 0.00 0.00 4AKE +ATOM 1144 HG1 GLU 4 75 -18.719 27.434 0.153 0.00 0.00 4AKE +ATOM 1145 HG2 GLU 4 75 -17.893 27.191 1.726 0.00 0.00 4AKE +ATOM 1146 CD GLU 4 75 -19.991 27.455 1.865 0.00 0.00 4AKE +ATOM 1147 OE1 GLU 4 75 -21.058 26.808 1.922 0.00 0.00 4AKE +ATOM 1148 OE2 GLU 4 75 -19.839 28.594 2.401 0.00 0.00 4AKE +ATOM 1149 C GLU 4 75 -17.316 24.487 2.766 0.00 0.00 4AKE +ATOM 1150 O GLU 4 75 -17.005 25.366 3.570 0.00 0.00 4AKE +ATOM 1151 N ASP 4 76 -17.594 23.233 3.189 0.00 0.00 4AKE +ATOM 1152 HN ASP 4 76 -17.809 22.520 2.523 0.00 0.00 4AKE +ATOM 1153 CA ASP 4 76 -17.519 22.775 4.568 0.00 0.00 4AKE +ATOM 1154 HA ASP 4 76 -18.294 23.301 5.108 0.00 0.00 4AKE +ATOM 1155 CB ASP 4 76 -17.849 21.253 4.637 0.00 0.00 4AKE +ATOM 1156 HB1 ASP 4 76 -18.919 21.117 4.370 0.00 0.00 4AKE +ATOM 1157 HB2 ASP 4 76 -17.696 20.864 5.663 0.00 0.00 4AKE +ATOM 1158 CG ASP 4 76 -17.049 20.402 3.671 0.00 0.00 4AKE +ATOM 1159 OD1 ASP 4 76 -15.893 20.018 3.985 0.00 0.00 4AKE +ATOM 1160 OD2 ASP 4 76 -17.584 20.049 2.597 0.00 0.00 4AKE +ATOM 1161 C ASP 4 76 -16.211 23.126 5.299 0.00 0.00 4AKE +ATOM 1162 O ASP 4 76 -16.205 23.526 6.466 0.00 0.00 4AKE +ATOM 1163 N CYS 4 77 -15.069 23.057 4.591 0.00 0.00 4AKE +ATOM 1164 HN CYS 4 77 -15.126 22.785 3.628 0.00 0.00 4AKE +ATOM 1165 CA CYS 4 77 -13.741 23.313 5.122 0.00 0.00 4AKE +ATOM 1166 HA CYS 4 77 -13.642 22.773 6.054 0.00 0.00 4AKE +ATOM 1167 CB CYS 4 77 -12.659 22.833 4.126 0.00 0.00 4AKE +ATOM 1168 HB1 CYS 4 77 -11.650 23.013 4.554 0.00 0.00 4AKE +ATOM 1169 HB2 CYS 4 77 -12.739 23.425 3.185 0.00 0.00 4AKE +ATOM 1170 SG CYS 4 77 -12.836 21.072 3.742 0.00 0.00 4AKE +ATOM 1171 HG1 CYS 4 77 -14.103 21.164 3.342 0.00 0.00 4AKE +ATOM 1172 C CYS 4 77 -13.438 24.774 5.417 0.00 0.00 4AKE +ATOM 1173 O CYS 4 77 -12.408 25.101 6.014 0.00 0.00 4AKE +ATOM 1174 N ARG 4 78 -14.318 25.720 5.024 0.00 0.00 4AKE +ATOM 1175 HN ARG 4 78 -15.154 25.437 4.541 0.00 0.00 4AKE +ATOM 1176 CA ARG 4 78 -14.059 27.147 5.139 0.00 0.00 4AKE +ATOM 1177 HA ARG 4 78 -13.146 27.334 4.589 0.00 0.00 4AKE +ATOM 1178 CB ARG 4 78 -15.177 27.992 4.474 0.00 0.00 4AKE +ATOM 1179 HB1 ARG 4 78 -15.368 27.578 3.456 0.00 0.00 4AKE +ATOM 1180 HB2 ARG 4 78 -14.793 29.029 4.341 0.00 0.00 4AKE +ATOM 1181 CG ARG 4 78 -16.518 28.070 5.237 0.00 0.00 4AKE +ATOM 1182 HG1 ARG 4 78 -16.325 28.430 6.268 0.00 0.00 4AKE +ATOM 1183 HG2 ARG 4 78 -16.972 27.056 5.295 0.00 0.00 4AKE +ATOM 1184 CD ARG 4 78 -17.506 29.022 4.565 0.00 0.00 4AKE +ATOM 1185 HD1 ARG 4 78 -17.829 28.604 3.586 0.00 0.00 4AKE +ATOM 1186 HD2 ARG 4 78 -17.025 30.015 4.401 0.00 0.00 4AKE +ATOM 1187 NE ARG 4 78 -18.681 29.187 5.490 0.00 0.00 4AKE +ATOM 1188 HE ARG 4 78 -18.917 28.441 6.093 0.00 0.00 4AKE +ATOM 1189 CZ ARG 4 78 -19.659 30.056 5.211 0.00 0.00 4AKE +ATOM 1190 NH1 ARG 4 78 -19.736 30.634 4.024 0.00 0.00 4AKE +ATOM 1191 HH11 ARG 4 78 -19.570 29.921 3.297 0.00 0.00 4AKE +ATOM 1192 HH12 ARG 4 78 -20.532 31.168 3.806 0.00 0.00 4AKE +ATOM 1193 NH2 ARG 4 78 -20.610 30.295 6.108 0.00 0.00 4AKE +ATOM 1194 HH21 ARG 4 78 -20.607 29.776 6.948 0.00 0.00 4AKE +ATOM 1195 HH22 ARG 4 78 -21.370 30.868 5.838 0.00 0.00 4AKE +ATOM 1196 C ARG 4 78 -13.806 27.642 6.563 0.00 0.00 4AKE +ATOM 1197 O ARG 4 78 -13.055 28.585 6.794 0.00 0.00 4AKE +ATOM 1198 N ASN 4 79 -14.409 26.981 7.573 0.00 0.00 4AKE +ATOM 1199 HN ASN 4 79 -14.953 26.173 7.343 0.00 0.00 4AKE +ATOM 1200 CA ASN 4 79 -14.239 27.331 8.974 0.00 0.00 4AKE +ATOM 1201 HA ASN 4 79 -13.814 28.326 9.050 0.00 0.00 4AKE +ATOM 1202 CB ASN 4 79 -15.604 27.279 9.700 0.00 0.00 4AKE +ATOM 1203 HB1 ASN 4 79 -15.485 27.120 10.793 0.00 0.00 4AKE +ATOM 1204 HB2 ASN 4 79 -16.248 26.479 9.287 0.00 0.00 4AKE +ATOM 1205 CG ASN 4 79 -16.226 28.656 9.529 0.00 0.00 4AKE +ATOM 1206 OD1 ASN 4 79 -15.759 29.623 10.109 0.00 0.00 4AKE +ATOM 1207 ND2 ASN 4 79 -17.277 28.774 8.687 0.00 0.00 4AKE +ATOM 1208 HD21 ASN 4 79 -17.572 29.713 8.520 0.00 0.00 4AKE +ATOM 1209 HD22 ASN 4 79 -17.605 27.978 8.201 0.00 0.00 4AKE +ATOM 1210 C ASN 4 79 -13.208 26.454 9.661 0.00 0.00 4AKE +ATOM 1211 O ASN 4 79 -13.050 26.457 10.885 0.00 0.00 4AKE +ATOM 1212 N GLY 4 80 -12.410 25.713 8.883 0.00 0.00 4AKE +ATOM 1213 HN GLY 4 80 -12.565 25.674 7.889 0.00 0.00 4AKE +ATOM 1214 CA GLY 4 80 -11.381 24.842 9.402 0.00 0.00 4AKE +ATOM 1215 HA1 GLY 4 80 -11.332 24.893 10.475 0.00 0.00 4AKE +ATOM 1216 HA2 GLY 4 80 -10.458 25.094 8.905 0.00 0.00 4AKE +ATOM 1217 C GLY 4 80 -11.671 23.429 9.065 0.00 0.00 4AKE +ATOM 1218 O GLY 4 80 -12.659 23.103 8.424 0.00 0.00 4AKE +ATOM 1219 N PHE 4 81 -10.766 22.554 9.480 0.00 0.00 4AKE +ATOM 1220 HN PHE 4 81 -10.023 22.790 10.101 0.00 0.00 4AKE +ATOM 1221 CA PHE 4 81 -10.749 21.199 9.020 0.00 0.00 4AKE +ATOM 1222 HA PHE 4 81 -11.733 20.762 9.140 0.00 0.00 4AKE +ATOM 1223 CB PHE 4 81 -10.280 21.067 7.537 0.00 0.00 4AKE +ATOM 1224 HB1 PHE 4 81 -11.080 21.449 6.866 0.00 0.00 4AKE +ATOM 1225 HB2 PHE 4 81 -10.096 20.004 7.279 0.00 0.00 4AKE +ATOM 1226 CG PHE 4 81 -9.024 21.862 7.275 0.00 0.00 4AKE +ATOM 1227 CD1 PHE 4 81 -9.098 23.166 6.756 0.00 0.00 4AKE +ATOM 1228 HD1 PHE 4 81 -10.062 23.572 6.483 0.00 0.00 4AKE +ATOM 1229 CE1 PHE 4 81 -7.943 23.949 6.633 0.00 0.00 4AKE +ATOM 1230 HE1 PHE 4 81 -8.014 24.952 6.243 0.00 0.00 4AKE +ATOM 1231 CZ PHE 4 81 -6.706 23.432 7.040 0.00 0.00 4AKE +ATOM 1232 HZ PHE 4 81 -5.819 24.043 7.000 0.00 0.00 4AKE +ATOM 1233 CD2 PHE 4 81 -7.770 21.339 7.623 0.00 0.00 4AKE +ATOM 1234 HD2 PHE 4 81 -7.706 20.336 8.020 0.00 0.00 4AKE +ATOM 1235 CE2 PHE 4 81 -6.615 22.121 7.518 0.00 0.00 4AKE +ATOM 1236 HE2 PHE 4 81 -5.658 21.712 7.811 0.00 0.00 4AKE +ATOM 1237 C PHE 4 81 -9.814 20.462 9.940 0.00 0.00 4AKE +ATOM 1238 O PHE 4 81 -9.014 21.053 10.667 0.00 0.00 4AKE +ATOM 1239 N LEU 4 82 -9.894 19.140 9.914 0.00 0.00 4AKE +ATOM 1240 HN LEU 4 82 -10.619 18.691 9.380 0.00 0.00 4AKE +ATOM 1241 CA LEU 4 82 -9.038 18.275 10.670 0.00 0.00 4AKE +ATOM 1242 HA LEU 4 82 -8.321 18.831 11.259 0.00 0.00 4AKE +ATOM 1243 CB LEU 4 82 -9.977 17.468 11.573 0.00 0.00 4AKE +ATOM 1244 HB1 LEU 4 82 -10.750 16.987 10.938 0.00 0.00 4AKE +ATOM 1245 HB2 LEU 4 82 -10.522 18.184 12.228 0.00 0.00 4AKE +ATOM 1246 CG LEU 4 82 -9.346 16.401 12.460 0.00 0.00 4AKE +ATOM 1247 HG LEU 4 82 -8.790 15.662 11.834 0.00 0.00 4AKE +ATOM 1248 CD1 LEU 4 82 -8.388 16.987 13.500 0.00 0.00 4AKE +ATOM 1249 HD11 LEU 4 82 -8.885 17.802 14.067 0.00 0.00 4AKE +ATOM 1250 HD12 LEU 4 82 -7.473 17.386 13.013 0.00 0.00 4AKE +ATOM 1251 HD13 LEU 4 82 -8.083 16.198 14.218 0.00 0.00 4AKE +ATOM 1252 CD2 LEU 4 82 -10.498 15.683 13.156 0.00 0.00 4AKE +ATOM 1253 HD21 LEU 4 82 -11.142 15.157 12.420 0.00 0.00 4AKE +ATOM 1254 HD22 LEU 4 82 -11.130 16.401 13.720 0.00 0.00 4AKE +ATOM 1255 HD23 LEU 4 82 -10.085 14.947 13.865 0.00 0.00 4AKE +ATOM 1256 C LEU 4 82 -8.279 17.404 9.690 0.00 0.00 4AKE +ATOM 1257 O LEU 4 82 -8.872 16.639 8.935 0.00 0.00 4AKE +ATOM 1258 N LEU 4 83 -6.944 17.524 9.637 0.00 0.00 4AKE +ATOM 1259 HN LEU 4 83 -6.455 18.124 10.281 0.00 0.00 4AKE +ATOM 1260 CA LEU 4 83 -6.111 16.763 8.728 0.00 0.00 4AKE +ATOM 1261 HA LEU 4 83 -6.701 16.417 7.892 0.00 0.00 4AKE +ATOM 1262 CB LEU 4 83 -4.933 17.622 8.192 0.00 0.00 4AKE +ATOM 1263 HB1 LEU 4 83 -4.079 16.969 7.912 0.00 0.00 4AKE +ATOM 1264 HB2 LEU 4 83 -4.583 18.282 9.015 0.00 0.00 4AKE +ATOM 1265 CG LEU 4 83 -5.266 18.486 6.956 0.00 0.00 4AKE +ATOM 1266 HG LEU 4 83 -6.165 19.099 7.190 0.00 0.00 4AKE +ATOM 1267 CD1 LEU 4 83 -4.104 19.436 6.632 0.00 0.00 4AKE +ATOM 1268 HD11 LEU 4 83 -3.189 18.852 6.395 0.00 0.00 4AKE +ATOM 1269 HD12 LEU 4 83 -3.880 20.094 7.497 0.00 0.00 4AKE +ATOM 1270 HD13 LEU 4 83 -4.354 20.070 5.755 0.00 0.00 4AKE +ATOM 1271 CD2 LEU 4 83 -5.578 17.629 5.720 0.00 0.00 4AKE +ATOM 1272 HD21 LEU 4 83 -6.478 17.004 5.884 0.00 0.00 4AKE +ATOM 1273 HD22 LEU 4 83 -4.724 16.957 5.497 0.00 0.00 4AKE +ATOM 1274 HD23 LEU 4 83 -5.760 18.274 4.835 0.00 0.00 4AKE +ATOM 1275 C LEU 4 83 -5.588 15.517 9.424 0.00 0.00 4AKE +ATOM 1276 O LEU 4 83 -4.773 15.580 10.346 0.00 0.00 4AKE +ATOM 1277 N ASP 4 84 -6.067 14.336 8.992 0.00 0.00 4AKE +ATOM 1278 HN ASP 4 84 -6.709 14.304 8.224 0.00 0.00 4AKE +ATOM 1279 CA ASP 4 84 -5.681 13.061 9.559 0.00 0.00 4AKE +ATOM 1280 HA ASP 4 84 -5.044 13.222 10.420 0.00 0.00 4AKE +ATOM 1281 CB ASP 4 84 -6.927 12.272 10.040 0.00 0.00 4AKE +ATOM 1282 HB1 ASP 4 84 -7.569 12.015 9.176 0.00 0.00 4AKE +ATOM 1283 HB2 ASP 4 84 -7.517 12.914 10.727 0.00 0.00 4AKE +ATOM 1284 CG ASP 4 84 -6.581 10.991 10.794 0.00 0.00 4AKE +ATOM 1285 OD1 ASP 4 84 -5.381 10.747 11.112 0.00 0.00 4AKE +ATOM 1286 OD2 ASP 4 84 -7.531 10.216 11.064 0.00 0.00 4AKE +ATOM 1287 C ASP 4 84 -4.859 12.299 8.524 0.00 0.00 4AKE +ATOM 1288 O ASP 4 84 -5.319 11.877 7.461 0.00 0.00 4AKE +ATOM 1289 N GLY 4 85 -3.554 12.126 8.797 0.00 0.00 4AKE +ATOM 1290 HN GLY 4 85 -3.198 12.523 9.641 0.00 0.00 4AKE +ATOM 1291 CA GLY 4 85 -2.700 11.309 7.949 0.00 0.00 4AKE +ATOM 1292 HA1 GLY 4 85 -3.294 10.519 7.511 0.00 0.00 4AKE +ATOM 1293 HA2 GLY 4 85 -1.903 10.942 8.572 0.00 0.00 4AKE +ATOM 1294 C GLY 4 85 -2.054 12.041 6.810 0.00 0.00 4AKE +ATOM 1295 O GLY 4 85 -1.361 11.410 6.010 0.00 0.00 4AKE +ATOM 1296 N PHE 4 86 -2.257 13.364 6.738 0.00 0.00 4AKE +ATOM 1297 HN PHE 4 86 -2.865 13.803 7.400 0.00 0.00 4AKE +ATOM 1298 CA PHE 4 86 -1.566 14.292 5.874 0.00 0.00 4AKE +ATOM 1299 HA PHE 4 86 -0.694 13.807 5.465 0.00 0.00 4AKE +ATOM 1300 CB PHE 4 86 -2.495 14.779 4.732 0.00 0.00 4AKE +ATOM 1301 HB1 PHE 4 86 -3.380 15.307 5.147 0.00 0.00 4AKE +ATOM 1302 HB2 PHE 4 86 -2.857 13.887 4.191 0.00 0.00 4AKE +ATOM 1303 CG PHE 4 86 -1.826 15.680 3.722 0.00 0.00 4AKE +ATOM 1304 CD1 PHE 4 86 -1.848 17.077 3.875 0.00 0.00 4AKE +ATOM 1305 HD1 PHE 4 86 -2.307 17.512 4.749 0.00 0.00 4AKE +ATOM 1306 CE1 PHE 4 86 -1.268 17.909 2.911 0.00 0.00 4AKE +ATOM 1307 HE1 PHE 4 86 -1.273 18.979 3.045 0.00 0.00 4AKE +ATOM 1308 CZ PHE 4 86 -0.682 17.357 1.767 0.00 0.00 4AKE +ATOM 1309 HZ PHE 4 86 -0.222 18.010 1.040 0.00 0.00 4AKE +ATOM 1310 CD2 PHE 4 86 -1.211 15.139 2.584 0.00 0.00 4AKE +ATOM 1311 HD2 PHE 4 86 -1.161 14.068 2.470 0.00 0.00 4AKE +ATOM 1312 CE2 PHE 4 86 -0.666 15.968 1.595 0.00 0.00 4AKE +ATOM 1313 HE2 PHE 4 86 -0.213 15.532 0.718 0.00 0.00 4AKE +ATOM 1314 C PHE 4 86 -1.166 15.477 6.747 0.00 0.00 4AKE +ATOM 1315 O PHE 4 86 -1.953 15.854 7.616 0.00 0.00 4AKE +ATOM 1316 N PRO 4 87 -0.014 16.098 6.570 0.00 0.00 4AKE +ATOM 1317 CD PRO 4 87 0.238 17.392 7.180 0.00 0.00 4AKE +ATOM 1318 HD1 PRO 4 87 -0.023 17.387 8.258 0.00 0.00 4AKE +ATOM 1319 HD2 PRO 4 87 -0.379 18.147 6.648 0.00 0.00 4AKE +ATOM 1320 CA PRO 4 87 1.092 15.639 5.747 0.00 0.00 4AKE +ATOM 1321 HA PRO 4 87 0.739 15.375 4.761 0.00 0.00 4AKE +ATOM 1322 CB PRO 4 87 2.033 16.841 5.694 0.00 0.00 4AKE +ATOM 1323 HB1 PRO 4 87 1.751 17.465 4.814 0.00 0.00 4AKE +ATOM 1324 HB2 PRO 4 87 3.108 16.574 5.610 0.00 0.00 4AKE +ATOM 1325 CG PRO 4 87 1.722 17.643 6.954 0.00 0.00 4AKE +ATOM 1326 HG1 PRO 4 87 2.313 17.263 7.814 0.00 0.00 4AKE +ATOM 1327 HG2 PRO 4 87 1.934 18.719 6.796 0.00 0.00 4AKE +ATOM 1328 C PRO 4 87 1.753 14.417 6.343 0.00 0.00 4AKE +ATOM 1329 O PRO 4 87 1.725 14.189 7.550 0.00 0.00 4AKE +ATOM 1330 N ARG 4 88 2.296 13.560 5.478 0.00 0.00 4AKE +ATOM 1331 HN ARG 4 88 2.168 13.710 4.490 0.00 0.00 4AKE +ATOM 1332 CA ARG 4 88 2.898 12.311 5.868 0.00 0.00 4AKE +ATOM 1333 HA ARG 4 88 2.754 12.147 6.926 0.00 0.00 4AKE +ATOM 1334 CB ARG 4 88 2.241 11.197 5.025 0.00 0.00 4AKE +ATOM 1335 HB1 ARG 4 88 2.704 11.170 4.012 0.00 0.00 4AKE +ATOM 1336 HB2 ARG 4 88 1.171 11.472 4.873 0.00 0.00 4AKE +ATOM 1337 CG ARG 4 88 2.286 9.805 5.667 0.00 0.00 4AKE +ATOM 1338 HG1 ARG 4 88 3.342 9.509 5.864 0.00 0.00 4AKE +ATOM 1339 HG2 ARG 4 88 1.873 9.098 4.912 0.00 0.00 4AKE +ATOM 1340 CD ARG 4 88 1.481 9.738 6.964 0.00 0.00 4AKE +ATOM 1341 HD1 ARG 4 88 0.543 10.326 6.873 0.00 0.00 4AKE +ATOM 1342 HD2 ARG 4 88 2.059 10.153 7.820 0.00 0.00 4AKE +ATOM 1343 NE ARG 4 88 1.207 8.283 7.195 0.00 0.00 4AKE +ATOM 1344 HE ARG 4 88 2.018 7.713 7.299 0.00 0.00 4AKE +ATOM 1345 CZ ARG 4 88 0.065 7.687 6.833 0.00 0.00 4AKE +ATOM 1346 NH1 ARG 4 88 -1.019 8.377 6.490 0.00 0.00 4AKE +ATOM 1347 HH11 ARG 4 88 -0.938 9.372 6.375 0.00 0.00 4AKE +ATOM 1348 HH12 ARG 4 88 -1.835 7.938 6.145 0.00 0.00 4AKE +ATOM 1349 NH2 ARG 4 88 0.025 6.357 6.797 0.00 0.00 4AKE +ATOM 1350 HH21 ARG 4 88 0.904 5.895 6.830 0.00 0.00 4AKE +ATOM 1351 HH22 ARG 4 88 -0.735 5.940 6.319 0.00 0.00 4AKE +ATOM 1352 C ARG 4 88 4.390 12.317 5.627 0.00 0.00 4AKE +ATOM 1353 O ARG 4 88 5.116 11.445 6.102 0.00 0.00 4AKE +ATOM 1354 N THR 4 89 4.861 13.306 4.860 0.00 0.00 4AKE +ATOM 1355 HN THR 4 89 4.258 14.022 4.521 0.00 0.00 4AKE +ATOM 1356 CA THR 4 89 6.241 13.476 4.460 0.00 0.00 4AKE +ATOM 1357 HA THR 4 89 6.890 12.950 5.144 0.00 0.00 4AKE +ATOM 1358 CB THR 4 89 6.503 13.022 3.014 0.00 0.00 4AKE +ATOM 1359 HB THR 4 89 7.584 13.140 2.771 0.00 0.00 4AKE +ATOM 1360 OG1 THR 4 89 5.717 13.761 2.090 0.00 0.00 4AKE +ATOM 1361 HG1 THR 4 89 5.666 13.258 1.239 0.00 0.00 4AKE +ATOM 1362 CG2 THR 4 89 6.133 11.547 2.834 0.00 0.00 4AKE +ATOM 1363 HG21 THR 4 89 5.040 11.397 2.949 0.00 0.00 4AKE +ATOM 1364 HG22 THR 4 89 6.662 10.919 3.579 0.00 0.00 4AKE +ATOM 1365 HG23 THR 4 89 6.416 11.207 1.813 0.00 0.00 4AKE +ATOM 1366 C THR 4 89 6.553 14.957 4.571 0.00 0.00 4AKE +ATOM 1367 O THR 4 89 5.648 15.785 4.659 0.00 0.00 4AKE +ATOM 1368 N ILE 4 90 7.850 15.328 4.544 0.00 0.00 4AKE +ATOM 1369 HN ILE 4 90 8.564 14.642 4.589 0.00 0.00 4AKE +ATOM 1370 CA ILE 4 90 8.326 16.705 4.404 0.00 0.00 4AKE +ATOM 1371 HA ILE 4 90 7.919 17.274 5.230 0.00 0.00 4AKE +ATOM 1372 CB ILE 4 90 9.858 16.761 4.543 0.00 0.00 4AKE +ATOM 1373 HB ILE 4 90 10.297 16.082 3.780 0.00 0.00 4AKE +ATOM 1374 CG2 ILE 4 90 10.398 18.180 4.258 0.00 0.00 4AKE +ATOM 1375 HG21 ILE 4 90 9.913 18.938 4.908 0.00 0.00 4AKE +ATOM 1376 HG22 ILE 4 90 10.211 18.493 3.207 0.00 0.00 4AKE +ATOM 1377 HG23 ILE 4 90 11.494 18.223 4.427 0.00 0.00 4AKE +ATOM 1378 CG1 ILE 4 90 10.354 16.216 5.916 0.00 0.00 4AKE +ATOM 1379 HG11 ILE 4 90 11.403 15.867 5.781 0.00 0.00 4AKE +ATOM 1380 HG12 ILE 4 90 9.758 15.329 6.218 0.00 0.00 4AKE +ATOM 1381 CD ILE 4 90 10.348 17.237 7.061 0.00 0.00 4AKE +ATOM 1382 HD1 ILE 4 90 9.343 17.694 7.181 0.00 0.00 4AKE +ATOM 1383 HD2 ILE 4 90 11.079 18.051 6.863 0.00 0.00 4AKE +ATOM 1384 HD3 ILE 4 90 10.634 16.757 8.020 0.00 0.00 4AKE +ATOM 1385 C ILE 4 90 7.763 17.403 3.139 0.00 0.00 4AKE +ATOM 1386 O ILE 4 90 7.156 18.458 3.313 0.00 0.00 4AKE +ATOM 1387 N PRO 4 91 7.804 16.879 1.892 0.00 0.00 4AKE +ATOM 1388 CD PRO 4 91 8.672 15.770 1.486 0.00 0.00 4AKE +ATOM 1389 HD1 PRO 4 91 8.204 14.823 1.815 0.00 0.00 4AKE +ATOM 1390 HD2 PRO 4 91 9.695 15.871 1.900 0.00 0.00 4AKE +ATOM 1391 CA PRO 4 91 7.208 17.539 0.724 0.00 0.00 4AKE +ATOM 1392 HA PRO 4 91 7.711 18.488 0.588 0.00 0.00 4AKE +ATOM 1393 CB PRO 4 91 7.435 16.521 -0.411 0.00 0.00 4AKE +ATOM 1394 HB1 PRO 4 91 7.483 17.008 -1.405 0.00 0.00 4AKE +ATOM 1395 HB2 PRO 4 91 6.625 15.754 -0.420 0.00 0.00 4AKE +ATOM 1396 CG PRO 4 91 8.732 15.809 -0.039 0.00 0.00 4AKE +ATOM 1397 HG1 PRO 4 91 8.783 14.789 -0.480 0.00 0.00 4AKE +ATOM 1398 HG2 PRO 4 91 9.606 16.411 -0.368 0.00 0.00 4AKE +ATOM 1399 C PRO 4 91 5.716 17.823 0.811 0.00 0.00 4AKE +ATOM 1400 O PRO 4 91 5.225 18.759 0.185 0.00 0.00 4AKE +ATOM 1401 N GLN 4 92 4.948 17.014 1.560 0.00 0.00 4AKE +ATOM 1402 HN GLN 4 92 5.357 16.210 1.988 0.00 0.00 4AKE +ATOM 1403 CA GLN 4 92 3.534 17.256 1.771 0.00 0.00 4AKE +ATOM 1404 HA GLN 4 92 3.081 17.544 0.834 0.00 0.00 4AKE +ATOM 1405 CB GLN 4 92 2.848 15.978 2.302 0.00 0.00 4AKE +ATOM 1406 HB1 GLN 4 92 1.820 16.225 2.647 0.00 0.00 4AKE +ATOM 1407 HB2 GLN 4 92 3.429 15.613 3.178 0.00 0.00 4AKE +ATOM 1408 CG GLN 4 92 2.758 14.867 1.236 0.00 0.00 4AKE +ATOM 1409 HG1 GLN 4 92 3.770 14.664 0.830 0.00 0.00 4AKE +ATOM 1410 HG2 GLN 4 92 2.118 15.193 0.393 0.00 0.00 4AKE +ATOM 1411 CD GLN 4 92 2.181 13.576 1.810 0.00 0.00 4AKE +ATOM 1412 OE1 GLN 4 92 1.483 13.555 2.827 0.00 0.00 4AKE +ATOM 1413 NE2 GLN 4 92 2.472 12.442 1.142 0.00 0.00 4AKE +ATOM 1414 HE21 GLN 4 92 3.265 12.469 0.505 0.00 0.00 4AKE +ATOM 1415 HE22 GLN 4 92 2.098 11.582 1.460 0.00 0.00 4AKE +ATOM 1416 C GLN 4 92 3.275 18.402 2.735 0.00 0.00 4AKE +ATOM 1417 O GLN 4 92 2.277 19.112 2.621 0.00 0.00 4AKE +ATOM 1418 N ALA 4 93 4.182 18.603 3.708 0.00 0.00 4AKE +ATOM 1419 HN ALA 4 93 5.000 18.030 3.755 0.00 0.00 4AKE +ATOM 1420 CA ALA 4 93 4.145 19.706 4.642 0.00 0.00 4AKE +ATOM 1421 HA ALA 4 93 3.137 19.811 5.019 0.00 0.00 4AKE +ATOM 1422 CB ALA 4 93 5.108 19.419 5.808 0.00 0.00 4AKE +ATOM 1423 HB1 ALA 4 93 6.153 19.315 5.447 0.00 0.00 4AKE +ATOM 1424 HB2 ALA 4 93 4.811 18.480 6.317 0.00 0.00 4AKE +ATOM 1425 HB3 ALA 4 93 5.081 20.243 6.549 0.00 0.00 4AKE +ATOM 1426 C ALA 4 93 4.498 21.013 3.953 0.00 0.00 4AKE +ATOM 1427 O ALA 4 93 3.774 22.003 4.074 0.00 0.00 4AKE +ATOM 1428 N ASP 4 94 5.579 21.010 3.151 0.00 0.00 4AKE +ATOM 1429 HN ASP 4 94 6.200 20.222 3.140 0.00 0.00 4AKE +ATOM 1430 CA ASP 4 94 5.997 22.107 2.297 0.00 0.00 4AKE +ATOM 1431 HA ASP 4 94 6.178 22.967 2.922 0.00 0.00 4AKE +ATOM 1432 CB ASP 4 94 7.329 21.735 1.600 0.00 0.00 4AKE +ATOM 1433 HB1 ASP 4 94 7.624 22.521 0.874 0.00 0.00 4AKE +ATOM 1434 HB2 ASP 4 94 7.231 20.771 1.065 0.00 0.00 4AKE +ATOM 1435 CG ASP 4 94 8.453 21.603 2.619 0.00 0.00 4AKE +ATOM 1436 OD1 ASP 4 94 8.362 22.230 3.711 0.00 0.00 4AKE +ATOM 1437 OD2 ASP 4 94 9.425 20.860 2.334 0.00 0.00 4AKE +ATOM 1438 C ASP 4 94 4.888 22.537 1.327 0.00 0.00 4AKE +ATOM 1439 O ASP 4 94 4.505 23.703 1.267 0.00 0.00 4AKE +ATOM 1440 N ALA 4 95 4.230 21.578 0.644 0.00 0.00 4AKE +ATOM 1441 HN ALA 4 95 4.596 20.646 0.650 0.00 0.00 4AKE +ATOM 1442 CA ALA 4 95 3.082 21.840 -0.208 0.00 0.00 4AKE +ATOM 1443 HA ALA 4 95 3.425 22.501 -0.995 0.00 0.00 4AKE +ATOM 1444 CB ALA 4 95 2.610 20.513 -0.825 0.00 0.00 4AKE +ATOM 1445 HB1 ALA 4 95 2.256 19.824 -0.029 0.00 0.00 4AKE +ATOM 1446 HB2 ALA 4 95 3.469 20.035 -1.345 0.00 0.00 4AKE +ATOM 1447 HB3 ALA 4 95 1.797 20.683 -1.558 0.00 0.00 4AKE +ATOM 1448 C ALA 4 95 1.864 22.511 0.446 0.00 0.00 4AKE +ATOM 1449 O ALA 4 95 1.031 23.113 -0.240 0.00 0.00 4AKE +ATOM 1450 N MET 4 96 1.710 22.422 1.785 0.00 0.00 4AKE +ATOM 1451 HN MET 4 96 2.369 21.885 2.316 0.00 0.00 4AKE +ATOM 1452 CA MET 4 96 0.747 23.217 2.535 0.00 0.00 4AKE +ATOM 1453 HA MET 4 96 -0.193 23.227 2.003 0.00 0.00 4AKE +ATOM 1454 CB MET 4 96 0.518 22.698 3.975 0.00 0.00 4AKE +ATOM 1455 HB1 MET 4 96 -0.079 23.458 4.530 0.00 0.00 4AKE +ATOM 1456 HB2 MET 4 96 1.497 22.606 4.493 0.00 0.00 4AKE +ATOM 1457 CG MET 4 96 -0.222 21.358 4.067 0.00 0.00 4AKE +ATOM 1458 HG1 MET 4 96 0.361 20.603 3.492 0.00 0.00 4AKE +ATOM 1459 HG2 MET 4 96 -1.213 21.458 3.574 0.00 0.00 4AKE +ATOM 1460 SD MET 4 96 -0.437 20.763 5.774 0.00 0.00 4AKE +ATOM 1461 CE MET 4 96 -1.370 22.157 6.472 0.00 0.00 4AKE +ATOM 1462 HE1 MET 4 96 -2.272 22.374 5.865 0.00 0.00 4AKE +ATOM 1463 HE2 MET 4 96 -0.749 23.078 6.514 0.00 0.00 4AKE +ATOM 1464 HE3 MET 4 96 -1.698 21.933 7.508 0.00 0.00 4AKE +ATOM 1465 C MET 4 96 1.189 24.663 2.681 0.00 0.00 4AKE +ATOM 1466 O MET 4 96 0.361 25.572 2.611 0.00 0.00 4AKE +ATOM 1467 N LYS 4 97 2.501 24.899 2.895 0.00 0.00 4AKE +ATOM 1468 HN LYS 4 97 3.155 24.137 2.856 0.00 0.00 4AKE +ATOM 1469 CA LYS 4 97 3.094 26.210 3.086 0.00 0.00 4AKE +ATOM 1470 HA LYS 4 97 2.607 26.658 3.939 0.00 0.00 4AKE +ATOM 1471 CB LYS 4 97 4.619 26.150 3.361 0.00 0.00 4AKE +ATOM 1472 HB1 LYS 4 97 4.990 27.183 3.533 0.00 0.00 4AKE +ATOM 1473 HB2 LYS 4 97 5.155 25.760 2.463 0.00 0.00 4AKE +ATOM 1474 CG LYS 4 97 5.018 25.268 4.551 0.00 0.00 4AKE +ATOM 1475 HG1 LYS 4 97 5.259 24.251 4.165 0.00 0.00 4AKE +ATOM 1476 HG2 LYS 4 97 4.170 25.134 5.256 0.00 0.00 4AKE +ATOM 1477 CD LYS 4 97 6.244 25.810 5.305 0.00 0.00 4AKE +ATOM 1478 HD1 LYS 4 97 6.982 26.222 4.582 0.00 0.00 4AKE +ATOM 1479 HD2 LYS 4 97 6.737 24.948 5.807 0.00 0.00 4AKE +ATOM 1480 CE LYS 4 97 5.847 26.827 6.371 0.00 0.00 4AKE +ATOM 1481 HE1 LYS 4 97 4.940 26.462 6.907 0.00 0.00 4AKE +ATOM 1482 HE2 LYS 4 97 5.623 27.816 5.917 0.00 0.00 4AKE +ATOM 1483 NZ LYS 4 97 6.907 26.979 7.370 0.00 0.00 4AKE +ATOM 1484 HZ1 LYS 4 97 7.724 27.525 7.069 0.00 0.00 4AKE +ATOM 1485 HZ2 LYS 4 97 7.239 26.050 7.729 0.00 0.00 4AKE +ATOM 1486 HZ3 LYS 4 97 6.499 27.353 8.274 0.00 0.00 4AKE +ATOM 1487 C LYS 4 97 2.857 27.141 1.910 0.00 0.00 4AKE +ATOM 1488 O LYS 4 97 2.234 28.191 2.063 0.00 0.00 4AKE +ATOM 1489 N GLU 4 98 3.308 26.762 0.696 0.00 0.00 4AKE +ATOM 1490 HN GLU 4 98 3.863 25.930 0.578 0.00 0.00 4AKE +ATOM 1491 CA GLU 4 98 3.069 27.538 -0.511 0.00 0.00 4AKE +ATOM 1492 HA GLU 4 98 3.417 28.544 -0.325 0.00 0.00 4AKE +ATOM 1493 CB GLU 4 98 3.864 26.975 -1.711 0.00 0.00 4AKE +ATOM 1494 HB1 GLU 4 98 4.945 27.151 -1.505 0.00 0.00 4AKE +ATOM 1495 HB2 GLU 4 98 3.626 27.560 -2.627 0.00 0.00 4AKE +ATOM 1496 CG GLU 4 98 3.617 25.472 -2.005 0.00 0.00 4AKE +ATOM 1497 HG1 GLU 4 98 3.120 25.361 -2.989 0.00 0.00 4AKE +ATOM 1498 HG2 GLU 4 98 2.990 24.993 -1.230 0.00 0.00 4AKE +ATOM 1499 CD GLU 4 98 4.894 24.641 -2.079 0.00 0.00 4AKE +ATOM 1500 OE1 GLU 4 98 5.875 24.981 -1.379 0.00 0.00 4AKE +ATOM 1501 OE2 GLU 4 98 4.847 23.636 -2.838 0.00 0.00 4AKE +ATOM 1502 C GLU 4 98 1.599 27.665 -0.893 0.00 0.00 4AKE +ATOM 1503 O GLU 4 98 1.154 28.701 -1.379 0.00 0.00 4AKE +ATOM 1504 N ALA 4 99 0.773 26.630 -0.642 0.00 0.00 4AKE +ATOM 1505 HN ALA 4 99 1.149 25.784 -0.268 0.00 0.00 4AKE +ATOM 1506 CA ALA 4 99 -0.649 26.688 -0.915 0.00 0.00 4AKE +ATOM 1507 HA ALA 4 99 -0.788 27.207 -1.855 0.00 0.00 4AKE +ATOM 1508 CB ALA 4 99 -1.199 25.256 -1.071 0.00 0.00 4AKE +ATOM 1509 HB1 ALA 4 99 -1.119 24.704 -0.110 0.00 0.00 4AKE +ATOM 1510 HB2 ALA 4 99 -0.599 24.714 -1.832 0.00 0.00 4AKE +ATOM 1511 HB3 ALA 4 99 -2.262 25.278 -1.392 0.00 0.00 4AKE +ATOM 1512 C ALA 4 99 -1.464 27.470 0.124 0.00 0.00 4AKE +ATOM 1513 O ALA 4 99 -2.690 27.538 0.039 0.00 0.00 4AKE +ATOM 1514 N GLY 4 100 -0.810 28.098 1.126 0.00 0.00 4AKE +ATOM 1515 HN GLY 4 100 0.184 27.984 1.194 0.00 0.00 4AKE +ATOM 1516 CA GLY 4 100 -1.430 29.083 2.015 0.00 0.00 4AKE +ATOM 1517 HA1 GLY 4 100 -2.182 29.624 1.459 0.00 0.00 4AKE +ATOM 1518 HA2 GLY 4 100 -0.639 29.726 2.371 0.00 0.00 4AKE +ATOM 1519 C GLY 4 100 -2.109 28.502 3.227 0.00 0.00 4AKE +ATOM 1520 O GLY 4 100 -2.674 29.204 4.066 0.00 0.00 4AKE +ATOM 1521 N ILE 4 101 -2.085 27.173 3.364 0.00 0.00 4AKE +ATOM 1522 HN ILE 4 101 -1.552 26.634 2.709 0.00 0.00 4AKE +ATOM 1523 CA ILE 4 101 -2.828 26.455 4.378 0.00 0.00 4AKE +ATOM 1524 HA ILE 4 101 -3.741 26.995 4.588 0.00 0.00 4AKE +ATOM 1525 CB ILE 4 101 -3.206 25.053 3.906 0.00 0.00 4AKE +ATOM 1526 HB ILE 4 101 -2.265 24.463 3.795 0.00 0.00 4AKE +ATOM 1527 CG2 ILE 4 101 -4.118 24.379 4.950 0.00 0.00 4AKE +ATOM 1528 HG21 ILE 4 101 -5.064 24.951 5.053 0.00 0.00 4AKE +ATOM 1529 HG22 ILE 4 101 -3.628 24.309 5.943 0.00 0.00 4AKE +ATOM 1530 HG23 ILE 4 101 -4.377 23.349 4.623 0.00 0.00 4AKE +ATOM 1531 CG1 ILE 4 101 -3.919 25.046 2.530 0.00 0.00 4AKE +ATOM 1532 HG11 ILE 4 101 -3.609 25.911 1.903 0.00 0.00 4AKE +ATOM 1533 HG12 ILE 4 101 -5.017 25.141 2.682 0.00 0.00 4AKE +ATOM 1534 CD ILE 4 101 -3.612 23.765 1.746 0.00 0.00 4AKE +ATOM 1535 HD1 ILE 4 101 -3.918 22.865 2.320 0.00 0.00 4AKE +ATOM 1536 HD2 ILE 4 101 -2.520 23.700 1.545 0.00 0.00 4AKE +ATOM 1537 HD3 ILE 4 101 -4.148 23.767 0.772 0.00 0.00 4AKE +ATOM 1538 C ILE 4 101 -2.008 26.378 5.665 0.00 0.00 4AKE +ATOM 1539 O ILE 4 101 -1.077 25.590 5.807 0.00 0.00 4AKE +ATOM 1540 N ASN 4 102 -2.319 27.223 6.663 0.00 0.00 4AKE +ATOM 1541 HN ASN 4 102 -3.045 27.887 6.530 0.00 0.00 4AKE +ATOM 1542 CA ASN 4 102 -1.648 27.216 7.956 0.00 0.00 4AKE +ATOM 1543 HA ASN 4 102 -0.822 26.514 7.957 0.00 0.00 4AKE +ATOM 1544 CB ASN 4 102 -1.140 28.642 8.312 0.00 0.00 4AKE +ATOM 1545 HB1 ASN 4 102 -1.143 28.815 9.411 0.00 0.00 4AKE +ATOM 1546 HB2 ASN 4 102 -1.789 29.408 7.840 0.00 0.00 4AKE +ATOM 1547 CG ASN 4 102 0.299 28.892 7.849 0.00 0.00 4AKE +ATOM 1548 OD1 ASN 4 102 1.031 29.666 8.453 0.00 0.00 4AKE +ATOM 1549 ND2 ASN 4 102 0.738 28.237 6.750 0.00 0.00 4AKE +ATOM 1550 HD21 ASN 4 102 1.683 28.404 6.487 0.00 0.00 4AKE +ATOM 1551 HD22 ASN 4 102 0.147 27.599 6.265 0.00 0.00 4AKE +ATOM 1552 C ASN 4 102 -2.596 26.686 9.019 0.00 0.00 4AKE +ATOM 1553 O ASN 4 102 -3.814 26.825 8.896 0.00 0.00 4AKE +ATOM 1554 N VAL 4 103 -2.061 26.032 10.070 0.00 0.00 4AKE +ATOM 1555 HN VAL 4 103 -1.076 25.978 10.209 0.00 0.00 4AKE +ATOM 1556 CA VAL 4 103 -2.856 25.379 11.100 0.00 0.00 4AKE +ATOM 1557 HA VAL 4 103 -3.900 25.500 10.867 0.00 0.00 4AKE +ATOM 1558 CB VAL 4 103 -2.597 23.882 11.236 0.00 0.00 4AKE +ATOM 1559 HB VAL 4 103 -3.176 23.487 12.109 0.00 0.00 4AKE +ATOM 1560 CG1 VAL 4 103 -3.116 23.178 9.972 0.00 0.00 4AKE +ATOM 1561 HG11 VAL 4 103 -2.476 23.428 9.100 0.00 0.00 4AKE +ATOM 1562 HG12 VAL 4 103 -4.158 23.477 9.750 0.00 0.00 4AKE +ATOM 1563 HG13 VAL 4 103 -3.096 22.082 10.122 0.00 0.00 4AKE +ATOM 1564 CG2 VAL 4 103 -1.105 23.567 11.475 0.00 0.00 4AKE +ATOM 1565 HG21 VAL 4 103 -0.560 24.422 11.922 0.00 0.00 4AKE +ATOM 1566 HG22 VAL 4 103 -0.596 23.291 10.530 0.00 0.00 4AKE +ATOM 1567 HG23 VAL 4 103 -1.014 22.714 12.183 0.00 0.00 4AKE +ATOM 1568 C VAL 4 103 -2.687 25.995 12.469 0.00 0.00 4AKE +ATOM 1569 O VAL 4 103 -1.625 26.481 12.846 0.00 0.00 4AKE +ATOM 1570 N ASP 4 104 -3.762 25.934 13.268 0.00 0.00 4AKE +ATOM 1571 HN ASP 4 104 -4.609 25.500 12.977 0.00 0.00 4AKE +ATOM 1572 CA ASP 4 104 -3.821 26.479 14.599 0.00 0.00 4AKE +ATOM 1573 HA ASP 4 104 -3.236 27.391 14.640 0.00 0.00 4AKE +ATOM 1574 CB ASP 4 104 -5.305 26.784 14.958 0.00 0.00 4AKE +ATOM 1575 HB1 ASP 4 104 -5.347 27.391 15.885 0.00 0.00 4AKE +ATOM 1576 HB2 ASP 4 104 -5.857 25.836 15.120 0.00 0.00 4AKE +ATOM 1577 CG ASP 4 104 -6.013 27.554 13.852 0.00 0.00 4AKE +ATOM 1578 OD1 ASP 4 104 -5.648 28.711 13.559 0.00 0.00 4AKE +ATOM 1579 OD2 ASP 4 104 -6.962 26.975 13.250 0.00 0.00 4AKE +ATOM 1580 C ASP 4 104 -3.199 25.486 15.588 0.00 0.00 4AKE +ATOM 1581 O ASP 4 104 -2.482 25.866 16.509 0.00 0.00 4AKE +ATOM 1582 N TYR 4 105 -3.446 24.169 15.394 0.00 0.00 4AKE +ATOM 1583 HN TYR 4 105 -4.028 23.878 14.636 0.00 0.00 4AKE +ATOM 1584 CA TYR 4 105 -2.885 23.120 16.233 0.00 0.00 4AKE +ATOM 1585 HA TYR 4 105 -2.133 23.540 16.884 0.00 0.00 4AKE +ATOM 1586 CB TYR 4 105 -3.966 22.409 17.086 0.00 0.00 4AKE +ATOM 1587 HB1 TYR 4 105 -3.551 21.513 17.598 0.00 0.00 4AKE +ATOM 1588 HB2 TYR 4 105 -4.798 22.083 16.436 0.00 0.00 4AKE +ATOM 1589 CG TYR 4 105 -4.504 23.315 18.148 0.00 0.00 4AKE +ATOM 1590 CD1 TYR 4 105 -3.899 23.323 19.413 0.00 0.00 4AKE +ATOM 1591 HD1 TYR 4 105 -3.044 22.688 19.598 0.00 0.00 4AKE +ATOM 1592 CE1 TYR 4 105 -4.404 24.136 20.435 0.00 0.00 4AKE +ATOM 1593 HE1 TYR 4 105 -3.953 24.118 21.414 0.00 0.00 4AKE +ATOM 1594 CZ TYR 4 105 -5.506 24.960 20.192 0.00 0.00 4AKE +ATOM 1595 OH TYR 4 105 -6.013 25.737 21.251 0.00 0.00 4AKE +ATOM 1596 HH TYR 4 105 -6.250 25.116 21.959 0.00 0.00 4AKE +ATOM 1597 CD2 TYR 4 105 -5.620 24.136 17.913 0.00 0.00 4AKE +ATOM 1598 HD2 TYR 4 105 -6.095 24.122 16.943 0.00 0.00 4AKE +ATOM 1599 CE2 TYR 4 105 -6.113 24.967 18.930 0.00 0.00 4AKE +ATOM 1600 HE2 TYR 4 105 -6.976 25.591 18.751 0.00 0.00 4AKE +ATOM 1601 C TYR 4 105 -2.198 22.010 15.449 0.00 0.00 4AKE +ATOM 1602 O TYR 4 105 -2.620 21.593 14.371 0.00 0.00 4AKE +ATOM 1603 N VAL 4 106 -1.137 21.445 16.049 0.00 0.00 4AKE +ATOM 1604 HN VAL 4 106 -0.750 21.870 16.873 0.00 0.00 4AKE +ATOM 1605 CA VAL 4 106 -0.545 20.183 15.647 0.00 0.00 4AKE +ATOM 1606 HA VAL 4 106 -1.127 19.730 14.857 0.00 0.00 4AKE +ATOM 1607 CB VAL 4 106 0.901 20.325 15.192 0.00 0.00 4AKE +ATOM 1608 HB VAL 4 106 1.541 20.608 16.061 0.00 0.00 4AKE +ATOM 1609 CG1 VAL 4 106 1.398 18.993 14.598 0.00 0.00 4AKE +ATOM 1610 HG11 VAL 4 106 0.773 18.696 13.729 0.00 0.00 4AKE +ATOM 1611 HG12 VAL 4 106 1.379 18.177 15.352 0.00 0.00 4AKE +ATOM 1612 HG13 VAL 4 106 2.445 19.103 14.247 0.00 0.00 4AKE +ATOM 1613 CG2 VAL 4 106 0.989 21.445 14.142 0.00 0.00 4AKE +ATOM 1614 HG21 VAL 4 106 0.685 22.419 14.578 0.00 0.00 4AKE +ATOM 1615 HG22 VAL 4 106 0.330 21.226 13.277 0.00 0.00 4AKE +ATOM 1616 HG23 VAL 4 106 2.025 21.559 13.774 0.00 0.00 4AKE +ATOM 1617 C VAL 4 106 -0.600 19.274 16.858 0.00 0.00 4AKE +ATOM 1618 O VAL 4 106 -0.082 19.615 17.921 0.00 0.00 4AKE +ATOM 1619 N LEU 4 107 -1.270 18.111 16.748 0.00 0.00 4AKE +ATOM 1620 HN LEU 4 107 -1.695 17.837 15.881 0.00 0.00 4AKE +ATOM 1621 CA LEU 4 107 -1.450 17.215 17.878 0.00 0.00 4AKE +ATOM 1622 HA LEU 4 107 -0.990 17.634 18.759 0.00 0.00 4AKE +ATOM 1623 CB LEU 4 107 -2.949 17.008 18.204 0.00 0.00 4AKE +ATOM 1624 HB1 LEU 4 107 -3.053 16.318 19.071 0.00 0.00 4AKE +ATOM 1625 HB2 LEU 4 107 -3.437 16.533 17.326 0.00 0.00 4AKE +ATOM 1626 CG LEU 4 107 -3.692 18.323 18.527 0.00 0.00 4AKE +ATOM 1627 HG LEU 4 107 -3.488 19.050 17.705 0.00 0.00 4AKE +ATOM 1628 CD1 LEU 4 107 -5.205 18.101 18.569 0.00 0.00 4AKE +ATOM 1629 HD11 LEU 4 107 -5.480 17.568 19.495 0.00 0.00 4AKE +ATOM 1630 HD12 LEU 4 107 -5.543 17.504 17.697 0.00 0.00 4AKE +ATOM 1631 HD13 LEU 4 107 -5.736 19.074 18.557 0.00 0.00 4AKE +ATOM 1632 CD2 LEU 4 107 -3.225 18.952 19.848 0.00 0.00 4AKE +ATOM 1633 HD21 LEU 4 107 -2.143 19.196 19.806 0.00 0.00 4AKE +ATOM 1634 HD22 LEU 4 107 -3.398 18.253 20.694 0.00 0.00 4AKE +ATOM 1635 HD23 LEU 4 107 -3.786 19.890 20.049 0.00 0.00 4AKE +ATOM 1636 C LEU 4 107 -0.750 15.889 17.634 0.00 0.00 4AKE +ATOM 1637 O LEU 4 107 -1.104 15.117 16.739 0.00 0.00 4AKE +ATOM 1638 N GLU 4 108 0.287 15.608 18.439 0.00 0.00 4AKE +ATOM 1639 HN GLU 4 108 0.546 16.261 19.159 0.00 0.00 4AKE +ATOM 1640 CA GLU 4 108 1.113 14.422 18.347 0.00 0.00 4AKE +ATOM 1641 HA GLU 4 108 1.096 14.049 17.333 0.00 0.00 4AKE +ATOM 1642 CB GLU 4 108 2.565 14.764 18.743 0.00 0.00 4AKE +ATOM 1643 HB1 GLU 4 108 2.616 14.928 19.841 0.00 0.00 4AKE +ATOM 1644 HB2 GLU 4 108 2.836 15.734 18.270 0.00 0.00 4AKE +ATOM 1645 CG GLU 4 108 3.636 13.717 18.342 0.00 0.00 4AKE +ATOM 1646 HG1 GLU 4 108 3.857 13.804 17.259 0.00 0.00 4AKE +ATOM 1647 HG2 GLU 4 108 3.305 12.684 18.566 0.00 0.00 4AKE +ATOM 1648 CD GLU 4 108 4.938 13.954 19.104 0.00 0.00 4AKE +ATOM 1649 OE1 GLU 4 108 5.414 15.117 19.096 0.00 0.00 4AKE +ATOM 1650 OE2 GLU 4 108 5.467 12.999 19.717 0.00 0.00 4AKE +ATOM 1651 C GLU 4 108 0.598 13.336 19.274 0.00 0.00 4AKE +ATOM 1652 O GLU 4 108 0.401 13.554 20.467 0.00 0.00 4AKE +ATOM 1653 N PHE 4 109 0.333 12.130 18.749 0.00 0.00 4AKE +ATOM 1654 HN PHE 4 109 0.449 11.983 17.767 0.00 0.00 4AKE +ATOM 1655 CA PHE 4 109 -0.165 11.020 19.541 0.00 0.00 4AKE +ATOM 1656 HA PHE 4 109 -0.510 11.363 20.509 0.00 0.00 4AKE +ATOM 1657 CB PHE 4 109 -1.327 10.268 18.826 0.00 0.00 4AKE +ATOM 1658 HB1 PHE 4 109 -1.575 9.339 19.386 0.00 0.00 4AKE +ATOM 1659 HB2 PHE 4 109 -1.029 10.006 17.791 0.00 0.00 4AKE +ATOM 1660 CG PHE 4 109 -2.565 11.122 18.760 0.00 0.00 4AKE +ATOM 1661 CD1 PHE 4 109 -2.624 12.251 17.925 0.00 0.00 4AKE +ATOM 1662 HD1 PHE 4 109 -1.789 12.511 17.294 0.00 0.00 4AKE +ATOM 1663 CE1 PHE 4 109 -3.728 13.104 17.947 0.00 0.00 4AKE +ATOM 1664 HE1 PHE 4 109 -3.702 14.003 17.350 0.00 0.00 4AKE +ATOM 1665 CZ PHE 4 109 -4.818 12.816 18.771 0.00 0.00 4AKE +ATOM 1666 HZ PHE 4 109 -5.668 13.482 18.795 0.00 0.00 4AKE +ATOM 1667 CD2 PHE 4 109 -3.669 10.833 19.577 0.00 0.00 4AKE +ATOM 1668 HD2 PHE 4 109 -3.641 9.979 20.240 0.00 0.00 4AKE +ATOM 1669 CE2 PHE 4 109 -4.785 11.679 19.587 0.00 0.00 4AKE +ATOM 1670 HE2 PHE 4 109 -5.595 11.478 20.263 0.00 0.00 4AKE +ATOM 1671 C PHE 4 109 0.979 10.061 19.807 0.00 0.00 4AKE +ATOM 1672 O PHE 4 109 1.311 9.234 18.952 0.00 0.00 4AKE +ATOM 1673 N ASP 4 110 1.596 10.162 21.000 0.00 0.00 4AKE +ATOM 1674 HN ASP 4 110 1.279 10.810 21.698 0.00 0.00 4AKE +ATOM 1675 CA ASP 4 110 2.755 9.391 21.403 0.00 0.00 4AKE +ATOM 1676 HA ASP 4 110 3.407 9.272 20.546 0.00 0.00 4AKE +ATOM 1677 CB ASP 4 110 3.507 10.170 22.512 0.00 0.00 4AKE +ATOM 1678 HB1 ASP 4 110 2.925 10.198 23.453 0.00 0.00 4AKE +ATOM 1679 HB2 ASP 4 110 3.617 11.210 22.136 0.00 0.00 4AKE +ATOM 1680 CG ASP 4 110 4.923 9.680 22.805 0.00 0.00 4AKE +ATOM 1681 OD1 ASP 4 110 5.624 9.279 21.853 0.00 0.00 4AKE +ATOM 1682 OD2 ASP 4 110 5.386 9.864 23.967 0.00 0.00 4AKE +ATOM 1683 C ASP 4 110 2.310 8.017 21.870 0.00 0.00 4AKE +ATOM 1684 O ASP 4 110 1.513 7.865 22.797 0.00 0.00 4AKE +ATOM 1685 N VAL 4 111 2.763 6.970 21.169 0.00 0.00 4AKE +ATOM 1686 HN VAL 4 111 3.455 7.110 20.462 0.00 0.00 4AKE +ATOM 1687 CA VAL 4 111 2.450 5.595 21.487 0.00 0.00 4AKE +ATOM 1688 HA VAL 4 111 2.179 5.538 22.528 0.00 0.00 4AKE +ATOM 1689 CB VAL 4 111 1.322 5.006 20.630 0.00 0.00 4AKE +ATOM 1690 HB VAL 4 111 1.556 5.181 19.554 0.00 0.00 4AKE +ATOM 1691 CG1 VAL 4 111 1.153 3.491 20.874 0.00 0.00 4AKE +ATOM 1692 HG11 VAL 4 111 1.046 3.282 21.959 0.00 0.00 4AKE +ATOM 1693 HG12 VAL 4 111 2.037 2.932 20.496 0.00 0.00 4AKE +ATOM 1694 HG13 VAL 4 111 0.260 3.107 20.344 0.00 0.00 4AKE +ATOM 1695 CG2 VAL 4 111 0.009 5.711 20.994 0.00 0.00 4AKE +ATOM 1696 HG21 VAL 4 111 0.048 6.788 20.723 0.00 0.00 4AKE +ATOM 1697 HG22 VAL 4 111 -0.147 5.638 22.092 0.00 0.00 4AKE +ATOM 1698 HG23 VAL 4 111 -0.851 5.243 20.484 0.00 0.00 4AKE +ATOM 1699 C VAL 4 111 3.726 4.822 21.224 0.00 0.00 4AKE +ATOM 1700 O VAL 4 111 4.275 5.002 20.137 0.00 0.00 4AKE +ATOM 1701 N PRO 4 112 4.234 3.978 22.117 0.00 0.00 4AKE +ATOM 1702 CD PRO 4 112 3.819 3.897 23.516 0.00 0.00 4AKE +ATOM 1703 HD1 PRO 4 112 2.716 3.884 23.615 0.00 0.00 4AKE +ATOM 1704 HD2 PRO 4 112 4.251 4.762 24.071 0.00 0.00 4AKE +ATOM 1705 CA PRO 4 112 5.399 3.144 21.838 0.00 0.00 4AKE +ATOM 1706 HA PRO 4 112 6.199 3.763 21.457 0.00 0.00 4AKE +ATOM 1707 CB PRO 4 112 5.728 2.531 23.218 0.00 0.00 4AKE +ATOM 1708 HB1 PRO 4 112 6.487 3.166 23.724 0.00 0.00 4AKE +ATOM 1709 HB2 PRO 4 112 6.126 1.499 23.150 0.00 0.00 4AKE +ATOM 1710 CG PRO 4 112 4.414 2.586 23.998 0.00 0.00 4AKE +ATOM 1711 HG1 PRO 4 112 3.764 1.748 23.663 0.00 0.00 4AKE +ATOM 1712 HG2 PRO 4 112 4.552 2.542 25.096 0.00 0.00 4AKE +ATOM 1713 C PRO 4 112 5.126 2.066 20.790 0.00 0.00 4AKE +ATOM 1714 O PRO 4 112 4.028 1.495 20.756 0.00 0.00 4AKE +ATOM 1715 N ASP 4 113 6.132 1.774 19.944 0.00 0.00 4AKE +ATOM 1716 HN ASP 4 113 6.973 2.309 19.974 0.00 0.00 4AKE +ATOM 1717 CA ASP 4 113 6.161 0.796 18.871 0.00 0.00 4AKE +ATOM 1718 HA ASP 4 113 5.553 1.175 18.062 0.00 0.00 4AKE +ATOM 1719 CB ASP 4 113 7.621 0.623 18.387 0.00 0.00 4AKE +ATOM 1720 HB1 ASP 4 113 7.751 -0.334 17.842 0.00 0.00 4AKE +ATOM 1721 HB2 ASP 4 113 8.318 0.632 19.250 0.00 0.00 4AKE +ATOM 1722 CG ASP 4 113 8.048 1.714 17.421 0.00 0.00 4AKE +ATOM 1723 OD1 ASP 4 113 7.313 2.722 17.255 0.00 0.00 4AKE +ATOM 1724 OD2 ASP 4 113 9.134 1.516 16.823 0.00 0.00 4AKE +ATOM 1725 C ASP 4 113 5.605 -0.581 19.226 0.00 0.00 4AKE +ATOM 1726 O ASP 4 113 4.849 -1.194 18.464 0.00 0.00 4AKE +ATOM 1727 N GLU 4 114 5.930 -1.100 20.426 0.00 0.00 4AKE +ATOM 1728 HN GLU 4 114 6.560 -0.590 21.043 0.00 0.00 4AKE +ATOM 1729 CA GLU 4 114 5.510 -2.390 20.938 0.00 0.00 4AKE +ATOM 1730 HA GLU 4 114 5.936 -3.146 20.296 0.00 0.00 4AKE +ATOM 1731 CB GLU 4 114 6.040 -2.595 22.383 0.00 0.00 4AKE +ATOM 1732 HB1 GLU 4 114 5.670 -3.574 22.760 0.00 0.00 4AKE +ATOM 1733 HB2 GLU 4 114 5.633 -1.798 23.046 0.00 0.00 4AKE +ATOM 1734 CG GLU 4 114 7.589 -2.613 22.519 0.00 0.00 4AKE +ATOM 1735 HG1 GLU 4 114 8.054 -3.158 21.675 0.00 0.00 4AKE +ATOM 1736 HG2 GLU 4 114 7.867 -3.124 23.464 0.00 0.00 4AKE +ATOM 1737 CD GLU 4 114 8.254 -1.239 22.600 0.00 0.00 4AKE +ATOM 1738 OE1 GLU 4 114 7.539 -0.217 22.458 0.00 0.00 4AKE +ATOM 1739 OE2 GLU 4 114 9.487 -1.221 22.834 0.00 0.00 4AKE +ATOM 1740 C GLU 4 114 3.997 -2.600 20.939 0.00 0.00 4AKE +ATOM 1741 O GLU 4 114 3.489 -3.705 20.757 0.00 0.00 4AKE +ATOM 1742 N LEU 4 115 3.221 -1.515 21.117 0.00 0.00 4AKE +ATOM 1743 HN LEU 4 115 3.672 -0.622 21.204 0.00 0.00 4AKE +ATOM 1744 CA LEU 4 115 1.772 -1.551 21.171 0.00 0.00 4AKE +ATOM 1745 HA LEU 4 115 1.453 -2.457 21.669 0.00 0.00 4AKE +ATOM 1746 CB LEU 4 115 1.244 -0.313 21.949 0.00 0.00 4AKE +ATOM 1747 HB1 LEU 4 115 0.226 -0.042 21.594 0.00 0.00 4AKE +ATOM 1748 HB2 LEU 4 115 1.911 0.547 21.717 0.00 0.00 4AKE +ATOM 1749 CG LEU 4 115 1.146 -0.471 23.483 0.00 0.00 4AKE +ATOM 1750 HG LEU 4 115 0.346 -1.219 23.702 0.00 0.00 4AKE +ATOM 1751 CD1 LEU 4 115 2.437 -0.977 24.145 0.00 0.00 4AKE +ATOM 1752 HD11 LEU 4 115 3.303 -0.348 23.850 0.00 0.00 4AKE +ATOM 1753 HD12 LEU 4 115 2.655 -2.023 23.839 0.00 0.00 4AKE +ATOM 1754 HD13 LEU 4 115 2.347 -0.954 25.251 0.00 0.00 4AKE +ATOM 1755 CD2 LEU 4 115 0.732 0.874 24.098 0.00 0.00 4AKE +ATOM 1756 HD21 LEU 4 115 -0.228 1.226 23.671 0.00 0.00 4AKE +ATOM 1757 HD22 LEU 4 115 1.511 1.636 23.882 0.00 0.00 4AKE +ATOM 1758 HD23 LEU 4 115 0.630 0.786 25.201 0.00 0.00 4AKE +ATOM 1759 C LEU 4 115 1.119 -1.564 19.790 0.00 0.00 4AKE +ATOM 1760 O LEU 4 115 -0.084 -1.799 19.663 0.00 0.00 4AKE +ATOM 1761 N ILE 4 116 1.866 -1.283 18.707 0.00 0.00 4AKE +ATOM 1762 HN ILE 4 116 2.859 -1.142 18.802 0.00 0.00 4AKE +ATOM 1763 CA ILE 4 116 1.286 -1.028 17.397 0.00 0.00 4AKE +ATOM 1764 HA ILE 4 116 0.467 -0.339 17.538 0.00 0.00 4AKE +ATOM 1765 CB ILE 4 116 2.287 -0.362 16.460 0.00 0.00 4AKE +ATOM 1766 HB ILE 4 116 3.190 -1.015 16.370 0.00 0.00 4AKE +ATOM 1767 CG2 ILE 4 116 1.679 -0.206 15.051 0.00 0.00 4AKE +ATOM 1768 HG21 ILE 4 116 0.650 0.197 15.135 0.00 0.00 4AKE +ATOM 1769 HG22 ILE 4 116 1.628 -1.181 14.532 0.00 0.00 4AKE +ATOM 1770 HG23 ILE 4 116 2.296 0.488 14.442 0.00 0.00 4AKE +ATOM 1771 CG1 ILE 4 116 2.784 1.003 17.006 0.00 0.00 4AKE +ATOM 1772 HG11 ILE 4 116 3.431 1.469 16.227 0.00 0.00 4AKE +ATOM 1773 HG12 ILE 4 116 3.446 0.823 17.883 0.00 0.00 4AKE +ATOM 1774 CD ILE 4 116 1.712 2.015 17.431 0.00 0.00 4AKE +ATOM 1775 HD1 ILE 4 116 1.365 1.783 18.460 0.00 0.00 4AKE +ATOM 1776 HD2 ILE 4 116 0.849 2.004 16.740 0.00 0.00 4AKE +ATOM 1777 HD3 ILE 4 116 2.160 3.034 17.445 0.00 0.00 4AKE +ATOM 1778 C ILE 4 116 0.655 -2.245 16.727 0.00 0.00 4AKE +ATOM 1779 O ILE 4 116 -0.462 -2.164 16.209 0.00 0.00 4AKE +ATOM 1780 N VAL 4 117 1.336 -3.411 16.714 0.00 0.00 4AKE +ATOM 1781 HN VAL 4 117 2.219 -3.458 17.175 0.00 0.00 4AKE +ATOM 1782 CA VAL 4 117 0.853 -4.618 16.042 0.00 0.00 4AKE +ATOM 1783 HA VAL 4 117 0.654 -4.350 15.014 0.00 0.00 4AKE +ATOM 1784 CB VAL 4 117 1.892 -5.740 16.014 0.00 0.00 4AKE +ATOM 1785 HB VAL 4 117 2.191 -6.001 17.057 0.00 0.00 4AKE +ATOM 1786 CG1 VAL 4 117 1.329 -7.003 15.325 0.00 0.00 4AKE +ATOM 1787 HG11 VAL 4 117 0.939 -6.764 14.315 0.00 0.00 4AKE +ATOM 1788 HG12 VAL 4 117 0.509 -7.461 15.919 0.00 0.00 4AKE +ATOM 1789 HG13 VAL 4 117 2.120 -7.776 15.218 0.00 0.00 4AKE +ATOM 1790 CG2 VAL 4 117 3.135 -5.253 15.238 0.00 0.00 4AKE +ATOM 1791 HG21 VAL 4 117 3.600 -4.370 15.724 0.00 0.00 4AKE +ATOM 1792 HG22 VAL 4 117 2.857 -4.984 14.196 0.00 0.00 4AKE +ATOM 1793 HG23 VAL 4 117 3.888 -6.066 15.197 0.00 0.00 4AKE +ATOM 1794 C VAL 4 117 -0.486 -5.102 16.592 0.00 0.00 4AKE +ATOM 1795 O VAL 4 117 -1.471 -5.149 15.853 0.00 0.00 4AKE +ATOM 1796 N ASP 4 118 -0.586 -5.402 17.908 0.00 0.00 4AKE +ATOM 1797 HN ASP 4 118 0.216 -5.400 18.500 0.00 0.00 4AKE +ATOM 1798 CA ASP 4 118 -1.824 -5.834 18.541 0.00 0.00 4AKE +ATOM 1799 HA ASP 4 118 -2.144 -6.726 18.022 0.00 0.00 4AKE +ATOM 1800 CB ASP 4 118 -1.627 -6.137 20.048 0.00 0.00 4AKE +ATOM 1801 HB1 ASP 4 118 -2.568 -5.973 20.614 0.00 0.00 4AKE +ATOM 1802 HB2 ASP 4 118 -0.832 -5.509 20.493 0.00 0.00 4AKE +ATOM 1803 CG ASP 4 118 -1.337 -7.604 20.293 0.00 0.00 4AKE +ATOM 1804 OD1 ASP 4 118 -2.060 -8.444 19.696 0.00 0.00 4AKE +ATOM 1805 OD2 ASP 4 118 -0.536 -7.876 21.214 0.00 0.00 4AKE +ATOM 1806 C ASP 4 118 -2.992 -4.857 18.411 0.00 0.00 4AKE +ATOM 1807 O ASP 4 118 -4.146 -5.274 18.320 0.00 0.00 4AKE +ATOM 1808 N ARG 4 119 -2.717 -3.534 18.377 0.00 0.00 4AKE +ATOM 1809 HN ARG 4 119 -1.770 -3.233 18.475 0.00 0.00 4AKE +ATOM 1810 CA ARG 4 119 -3.721 -2.515 18.114 0.00 0.00 4AKE +ATOM 1811 HA ARG 4 119 -4.544 -2.657 18.794 0.00 0.00 4AKE +ATOM 1812 CB ARG 4 119 -3.148 -1.091 18.291 0.00 0.00 4AKE +ATOM 1813 HB1 ARG 4 119 -3.779 -0.363 17.728 0.00 0.00 4AKE +ATOM 1814 HB2 ARG 4 119 -2.124 -1.056 17.855 0.00 0.00 4AKE +ATOM 1815 CG ARG 4 119 -3.118 -0.596 19.744 0.00 0.00 4AKE +ATOM 1816 HG1 ARG 4 119 -2.376 -1.186 20.325 0.00 0.00 4AKE +ATOM 1817 HG2 ARG 4 119 -4.122 -0.760 20.197 0.00 0.00 4AKE +ATOM 1818 CD ARG 4 119 -2.772 0.891 19.777 0.00 0.00 4AKE +ATOM 1819 HD1 ARG 4 119 -3.516 1.443 19.154 0.00 0.00 4AKE +ATOM 1820 HD2 ARG 4 119 -1.745 1.068 19.382 0.00 0.00 4AKE +ATOM 1821 NE ARG 4 119 -2.861 1.348 21.194 0.00 0.00 4AKE +ATOM 1822 HE ARG 4 119 -2.769 0.686 21.927 0.00 0.00 4AKE +ATOM 1823 CZ ARG 4 119 -2.984 2.631 21.551 0.00 0.00 4AKE +ATOM 1824 NH1 ARG 4 119 -3.029 3.612 20.656 0.00 0.00 4AKE +ATOM 1825 HH11 ARG 4 119 -2.911 3.396 19.695 0.00 0.00 4AKE +ATOM 1826 HH12 ARG 4 119 -3.062 4.549 20.995 0.00 0.00 4AKE +ATOM 1827 NH2 ARG 4 119 -3.062 2.947 22.836 0.00 0.00 4AKE +ATOM 1828 HH21 ARG 4 119 -3.049 2.269 23.552 0.00 0.00 4AKE +ATOM 1829 HH22 ARG 4 119 -3.053 3.934 23.082 0.00 0.00 4AKE +ATOM 1830 C ARG 4 119 -4.285 -2.564 16.702 0.00 0.00 4AKE +ATOM 1831 O ARG 4 119 -5.451 -2.270 16.445 0.00 0.00 4AKE +ATOM 1832 N ILE 4 120 -3.447 -2.869 15.710 0.00 0.00 4AKE +ATOM 1833 HN ILE 4 120 -2.488 -3.089 15.904 0.00 0.00 4AKE +ATOM 1834 CA ILE 4 120 -3.888 -2.893 14.334 0.00 0.00 4AKE +ATOM 1835 HA ILE 4 120 -4.694 -2.183 14.214 0.00 0.00 4AKE +ATOM 1836 CB ILE 4 120 -2.792 -2.376 13.409 0.00 0.00 4AKE +ATOM 1837 HB ILE 4 120 -1.819 -2.846 13.682 0.00 0.00 4AKE +ATOM 1838 CG2 ILE 4 120 -3.147 -2.732 11.959 0.00 0.00 4AKE +ATOM 1839 HG21 ILE 4 120 -4.184 -2.414 11.729 0.00 0.00 4AKE +ATOM 1840 HG22 ILE 4 120 -3.076 -3.831 11.798 0.00 0.00 4AKE +ATOM 1841 HG23 ILE 4 120 -2.466 -2.253 11.239 0.00 0.00 4AKE +ATOM 1842 CG1 ILE 4 120 -2.692 -0.839 13.625 0.00 0.00 4AKE +ATOM 1843 HG11 ILE 4 120 -2.394 -0.658 14.685 0.00 0.00 4AKE +ATOM 1844 HG12 ILE 4 120 -3.707 -0.405 13.486 0.00 0.00 4AKE +ATOM 1845 CD ILE 4 120 -1.702 -0.107 12.712 0.00 0.00 4AKE +ATOM 1846 HD1 ILE 4 120 -1.972 -0.233 11.649 0.00 0.00 4AKE +ATOM 1847 HD2 ILE 4 120 -0.673 -0.495 12.884 0.00 0.00 4AKE +ATOM 1848 HD3 ILE 4 120 -1.702 0.973 12.950 0.00 0.00 4AKE +ATOM 1849 C ILE 4 120 -4.551 -4.219 13.963 0.00 0.00 4AKE +ATOM 1850 O ILE 4 120 -5.551 -4.229 13.248 0.00 0.00 4AKE +ATOM 1851 N VAL 4 121 -4.103 -5.379 14.481 0.00 0.00 4AKE +ATOM 1852 HN VAL 4 121 -3.282 -5.403 15.060 0.00 0.00 4AKE +ATOM 1853 CA VAL 4 121 -4.759 -6.658 14.185 0.00 0.00 4AKE +ATOM 1854 HA VAL 4 121 -4.890 -6.704 13.112 0.00 0.00 4AKE +ATOM 1855 CB VAL 4 121 -3.901 -7.865 14.570 0.00 0.00 4AKE +ATOM 1856 HB VAL 4 121 -4.384 -8.796 14.190 0.00 0.00 4AKE +ATOM 1857 CG1 VAL 4 121 -2.524 -7.751 13.884 0.00 0.00 4AKE +ATOM 1858 HG11 VAL 4 121 -1.962 -6.868 14.247 0.00 0.00 4AKE +ATOM 1859 HG12 VAL 4 121 -2.640 -7.671 12.784 0.00 0.00 4AKE +ATOM 1860 HG13 VAL 4 121 -1.911 -8.650 14.117 0.00 0.00 4AKE +ATOM 1861 CG2 VAL 4 121 -3.753 -7.991 16.098 0.00 0.00 4AKE +ATOM 1862 HG21 VAL 4 121 -4.656 -8.445 16.554 0.00 0.00 4AKE +ATOM 1863 HG22 VAL 4 121 -3.590 -6.997 16.557 0.00 0.00 4AKE +ATOM 1864 HG23 VAL 4 121 -2.879 -8.628 16.356 0.00 0.00 4AKE +ATOM 1865 C VAL 4 121 -6.171 -6.787 14.785 0.00 0.00 4AKE +ATOM 1866 O VAL 4 121 -7.070 -7.455 14.257 0.00 0.00 4AKE +ATOM 1867 N GLY 4 122 -6.445 -6.097 15.914 0.00 0.00 4AKE +ATOM 1868 HN GLY 4 122 -5.720 -5.559 16.355 0.00 0.00 4AKE +ATOM 1869 CA GLY 4 122 -7.763 -6.094 16.538 0.00 0.00 4AKE +ATOM 1870 HA1 GLY 4 122 -7.620 -5.854 17.577 0.00 0.00 4AKE +ATOM 1871 HA2 GLY 4 122 -8.231 -7.057 16.395 0.00 0.00 4AKE +ATOM 1872 C GLY 4 122 -8.703 -5.059 15.985 0.00 0.00 4AKE +ATOM 1873 O GLY 4 122 -9.863 -4.993 16.396 0.00 0.00 4AKE +ATOM 1874 N ARG 4 123 -8.236 -4.240 15.029 0.00 0.00 4AKE +ATOM 1875 HN ARG 4 123 -7.298 -4.352 14.694 0.00 0.00 4AKE +ATOM 1876 CA ARG 4 123 -8.976 -3.141 14.449 0.00 0.00 4AKE +ATOM 1877 HA ARG 4 123 -9.418 -2.583 15.262 0.00 0.00 4AKE +ATOM 1878 CB ARG 4 123 -8.014 -2.196 13.688 0.00 0.00 4AKE +ATOM 1879 HB1 ARG 4 123 -7.459 -2.773 12.914 0.00 0.00 4AKE +ATOM 1880 HB2 ARG 4 123 -7.266 -1.828 14.426 0.00 0.00 4AKE +ATOM 1881 CG ARG 4 123 -8.707 -1.001 13.012 0.00 0.00 4AKE +ATOM 1882 HG1 ARG 4 123 -9.517 -0.658 13.699 0.00 0.00 4AKE +ATOM 1883 HG2 ARG 4 123 -9.190 -1.323 12.063 0.00 0.00 4AKE +ATOM 1884 CD ARG 4 123 -7.799 0.200 12.762 0.00 0.00 4AKE +ATOM 1885 HD1 ARG 4 123 -7.280 0.466 13.713 0.00 0.00 4AKE +ATOM 1886 HD2 ARG 4 123 -8.407 1.061 12.405 0.00 0.00 4AKE +ATOM 1887 NE ARG 4 123 -6.800 -0.132 11.705 0.00 0.00 4AKE +ATOM 1888 HE ARG 4 123 -6.821 -1.022 11.192 0.00 0.00 4AKE +ATOM 1889 CZ ARG 4 123 -5.766 0.648 11.400 0.00 0.00 4AKE +ATOM 1890 NH1 ARG 4 123 -5.615 1.837 11.970 0.00 0.00 4AKE +ATOM 1891 HH11 ARG 4 123 -6.306 2.066 12.643 0.00 0.00 4AKE +ATOM 1892 HH12 ARG 4 123 -4.751 2.291 11.875 0.00 0.00 4AKE +ATOM 1893 NH2 ARG 4 123 -4.883 0.242 10.504 0.00 0.00 4AKE +ATOM 1894 HH21 ARG 4 123 -4.059 0.707 10.276 0.00 0.00 4AKE +ATOM 1895 HH22 ARG 4 123 -5.053 -0.683 10.074 0.00 0.00 4AKE +ATOM 1896 C ARG 4 123 -10.113 -3.571 13.534 0.00 0.00 4AKE +ATOM 1897 O ARG 4 123 -9.985 -4.453 12.681 0.00 0.00 4AKE +ATOM 1898 N ARG 4 124 -11.293 -2.962 13.703 0.00 0.00 4AKE +ATOM 1899 HN ARG 4 124 -11.403 -2.264 14.420 0.00 0.00 4AKE +ATOM 1900 CA ARG 4 124 -12.425 -3.167 12.829 0.00 0.00 4AKE +ATOM 1901 HA ARG 4 124 -12.121 -3.689 11.932 0.00 0.00 4AKE +ATOM 1902 CB ARG 4 124 -13.556 -3.947 13.545 0.00 0.00 4AKE +ATOM 1903 HB1 ARG 4 124 -14.423 -4.056 12.858 0.00 0.00 4AKE +ATOM 1904 HB2 ARG 4 124 -13.895 -3.354 14.426 0.00 0.00 4AKE +ATOM 1905 CG ARG 4 124 -13.125 -5.348 14.032 0.00 0.00 4AKE +ATOM 1906 HG1 ARG 4 124 -13.962 -5.795 14.615 0.00 0.00 4AKE +ATOM 1907 HG2 ARG 4 124 -12.261 -5.232 14.725 0.00 0.00 4AKE +ATOM 1908 CD ARG 4 124 -12.740 -6.309 12.901 0.00 0.00 4AKE +ATOM 1909 HD1 ARG 4 124 -11.973 -5.873 12.225 0.00 0.00 4AKE +ATOM 1910 HD2 ARG 4 124 -13.639 -6.547 12.284 0.00 0.00 4AKE +ATOM 1911 NE ARG 4 124 -12.228 -7.573 13.536 0.00 0.00 4AKE +ATOM 1912 HE ARG 4 124 -12.897 -8.263 13.795 0.00 0.00 4AKE +ATOM 1913 CZ ARG 4 124 -10.938 -7.878 13.737 0.00 0.00 4AKE +ATOM 1914 NH1 ARG 4 124 -9.932 -7.069 13.434 0.00 0.00 4AKE +ATOM 1915 HH11 ARG 4 124 -10.103 -6.138 13.091 0.00 0.00 4AKE +ATOM 1916 HH12 ARG 4 124 -8.978 -7.320 13.617 0.00 0.00 4AKE +ATOM 1917 NH2 ARG 4 124 -10.634 -9.063 14.258 0.00 0.00 4AKE +ATOM 1918 HH21 ARG 4 124 -9.673 -9.308 14.291 0.00 0.00 4AKE +ATOM 1919 HH22 ARG 4 124 -11.356 -9.726 14.411 0.00 0.00 4AKE +ATOM 1920 C ARG 4 124 -12.904 -1.810 12.376 0.00 0.00 4AKE +ATOM 1921 O ARG 4 124 -12.861 -0.846 13.137 0.00 0.00 4AKE +ATOM 1922 N VAL 4 125 -13.323 -1.695 11.106 0.00 0.00 4AKE +ATOM 1923 HN VAL 4 125 -13.358 -2.492 10.496 0.00 0.00 4AKE +ATOM 1924 CA VAL 4 125 -13.754 -0.435 10.531 0.00 0.00 4AKE +ATOM 1925 HA VAL 4 125 -13.739 0.333 11.290 0.00 0.00 4AKE +ATOM 1926 CB VAL 4 125 -12.873 0.062 9.377 0.00 0.00 4AKE +ATOM 1927 HB VAL 4 125 -13.320 1.004 8.971 0.00 0.00 4AKE +ATOM 1928 CG1 VAL 4 125 -11.479 0.416 9.927 0.00 0.00 4AKE +ATOM 1929 HG11 VAL 4 125 -10.957 -0.498 10.282 0.00 0.00 4AKE +ATOM 1930 HG12 VAL 4 125 -11.577 1.125 10.779 0.00 0.00 4AKE +ATOM 1931 HG13 VAL 4 125 -10.872 0.901 9.137 0.00 0.00 4AKE +ATOM 1932 CG2 VAL 4 125 -12.765 -0.969 8.234 0.00 0.00 4AKE +ATOM 1933 HG21 VAL 4 125 -13.764 -1.225 7.823 0.00 0.00 4AKE +ATOM 1934 HG22 VAL 4 125 -12.292 -1.907 8.594 0.00 0.00 4AKE +ATOM 1935 HG23 VAL 4 125 -12.153 -0.562 7.406 0.00 0.00 4AKE +ATOM 1936 C VAL 4 125 -15.185 -0.515 10.045 0.00 0.00 4AKE +ATOM 1937 O VAL 4 125 -15.619 -1.475 9.409 0.00 0.00 4AKE +ATOM 1938 N HSD 4 126 -15.948 0.562 10.284 0.00 0.00 4AKE +ATOM 1939 HN HSD 4 126 -15.618 1.292 10.897 0.00 0.00 4AKE +ATOM 1940 CA HSD 4 126 -17.159 0.836 9.547 0.00 0.00 4AKE +ATOM 1941 HA HSD 4 126 -17.660 -0.093 9.309 0.00 0.00 4AKE +ATOM 1942 CB HSD 4 126 -18.141 1.721 10.330 0.00 0.00 4AKE +ATOM 1943 HB1 HSD 4 126 -17.693 2.719 10.510 0.00 0.00 4AKE +ATOM 1944 HB2 HSD 4 126 -18.356 1.264 11.320 0.00 0.00 4AKE +ATOM 1945 ND1 HSD 4 126 -19.981 3.071 9.217 0.00 0.00 4AKE +ATOM 1946 HD1 HSD 4 126 -19.556 3.970 9.365 0.00 0.00 4AKE +ATOM 1947 CG HSD 4 126 -19.440 1.867 9.604 0.00 0.00 4AKE +ATOM 1948 CE1 HSD 4 126 -21.123 2.797 8.553 0.00 0.00 4AKE +ATOM 1949 HE1 HSD 4 126 -21.808 3.544 8.135 0.00 0.00 4AKE +ATOM 1950 NE2 HSD 4 126 -21.329 1.510 8.472 0.00 0.00 4AKE +ATOM 1951 CD2 HSD 4 126 -20.286 0.912 9.143 0.00 0.00 4AKE +ATOM 1952 HD2 HSD 4 126 -20.238 -0.167 9.202 0.00 0.00 4AKE +ATOM 1953 C HSD 4 126 -16.768 1.528 8.251 0.00 0.00 4AKE +ATOM 1954 O HSD 4 126 -16.617 2.743 8.161 0.00 0.00 4AKE +ATOM 1955 N ALA 4 127 -16.535 0.731 7.196 0.00 0.00 4AKE +ATOM 1956 HN ALA 4 127 -16.674 -0.248 7.308 0.00 0.00 4AKE +ATOM 1957 CA ALA 4 127 -16.014 1.196 5.926 0.00 0.00 4AKE +ATOM 1958 HA ALA 4 127 -15.042 1.620 6.144 0.00 0.00 4AKE +ATOM 1959 CB ALA 4 127 -15.809 -0.012 4.987 0.00 0.00 4AKE +ATOM 1960 HB1 ALA 4 127 -16.787 -0.482 4.747 0.00 0.00 4AKE +ATOM 1961 HB2 ALA 4 127 -15.171 -0.774 5.482 0.00 0.00 4AKE +ATOM 1962 HB3 ALA 4 127 -15.323 0.307 4.043 0.00 0.00 4AKE +ATOM 1963 C ALA 4 127 -16.771 2.308 5.176 0.00 0.00 4AKE +ATOM 1964 O ALA 4 127 -16.097 3.002 4.406 0.00 0.00 4AKE +ATOM 1965 N PRO 4 128 -18.082 2.534 5.302 0.00 0.00 4AKE +ATOM 1966 CD PRO 4 128 -19.064 1.484 5.611 0.00 0.00 4AKE +ATOM 1967 HD1 PRO 4 128 -19.293 1.517 6.700 0.00 0.00 4AKE +ATOM 1968 HD2 PRO 4 128 -18.717 0.466 5.332 0.00 0.00 4AKE +ATOM 1969 CA PRO 4 128 -18.733 3.714 4.732 0.00 0.00 4AKE +ATOM 1970 HA PRO 4 128 -18.425 3.814 3.702 0.00 0.00 4AKE +ATOM 1971 CB PRO 4 128 -20.232 3.399 4.876 0.00 0.00 4AKE +ATOM 1972 HB1 PRO 4 128 -20.848 3.886 4.093 0.00 0.00 4AKE +ATOM 1973 HB2 PRO 4 128 -20.613 3.709 5.877 0.00 0.00 4AKE +ATOM 1974 CG PRO 4 128 -20.302 1.875 4.819 0.00 0.00 4AKE +ATOM 1975 HG1 PRO 4 128 -21.236 1.475 5.278 0.00 0.00 4AKE +ATOM 1976 HG2 PRO 4 128 -20.225 1.520 3.770 0.00 0.00 4AKE +ATOM 1977 C PRO 4 128 -18.421 5.032 5.417 0.00 0.00 4AKE +ATOM 1978 O PRO 4 128 -18.561 6.067 4.773 0.00 0.00 4AKE +ATOM 1979 N SER 4 129 -18.043 5.049 6.711 0.00 0.00 4AKE +ATOM 1980 HN SER 4 129 -17.956 4.196 7.225 0.00 0.00 4AKE +ATOM 1981 CA SER 4 129 -17.838 6.305 7.435 0.00 0.00 4AKE +ATOM 1982 HA SER 4 129 -18.005 7.146 6.776 0.00 0.00 4AKE +ATOM 1983 CB SER 4 129 -18.798 6.471 8.646 0.00 0.00 4AKE +ATOM 1984 HB1 SER 4 129 -19.842 6.382 8.267 0.00 0.00 4AKE +ATOM 1985 HB2 SER 4 129 -18.669 7.492 9.075 0.00 0.00 4AKE +ATOM 1986 OG SER 4 129 -18.571 5.486 9.662 0.00 0.00 4AKE +ATOM 1987 HG1 SER 4 129 -19.115 5.712 10.430 0.00 0.00 4AKE +ATOM 1988 C SER 4 129 -16.432 6.488 7.950 0.00 0.00 4AKE +ATOM 1989 O SER 4 129 -16.066 7.582 8.364 0.00 0.00 4AKE +ATOM 1990 N GLY 4 130 -15.628 5.410 7.984 0.00 0.00 4AKE +ATOM 1991 HN GLY 4 130 -15.984 4.526 7.684 0.00 0.00 4AKE +ATOM 1992 CA GLY 4 130 -14.277 5.435 8.530 0.00 0.00 4AKE +ATOM 1993 HA1 GLY 4 130 -13.833 6.412 8.385 0.00 0.00 4AKE +ATOM 1994 HA2 GLY 4 130 -13.715 4.657 8.039 0.00 0.00 4AKE +ATOM 1995 C GLY 4 130 -14.226 5.129 10.002 0.00 0.00 4AKE +ATOM 1996 O GLY 4 130 -13.144 5.018 10.569 0.00 0.00 4AKE +ATOM 1997 N ARG 4 131 -15.393 4.947 10.668 0.00 0.00 4AKE +ATOM 1998 HN ARG 4 131 -16.252 5.014 10.168 0.00 0.00 4AKE +ATOM 1999 CA ARG 4 131 -15.440 4.709 12.105 0.00 0.00 4AKE +ATOM 2000 HA ARG 4 131 -14.932 5.543 12.558 0.00 0.00 4AKE +ATOM 2001 CB ARG 4 131 -16.867 4.636 12.705 0.00 0.00 4AKE +ATOM 2002 HB1 ARG 4 131 -16.854 4.032 13.646 0.00 0.00 4AKE +ATOM 2003 HB2 ARG 4 131 -17.537 4.106 11.999 0.00 0.00 4AKE +ATOM 2004 CG ARG 4 131 -17.461 6.002 13.092 0.00 0.00 4AKE +ATOM 2005 HG1 ARG 4 131 -17.572 6.633 12.186 0.00 0.00 4AKE +ATOM 2006 HG2 ARG 4 131 -16.734 6.508 13.768 0.00 0.00 4AKE +ATOM 2007 CD ARG 4 131 -18.787 5.867 13.850 0.00 0.00 4AKE +ATOM 2008 HD1 ARG 4 131 -19.148 6.840 14.248 0.00 0.00 4AKE +ATOM 2009 HD2 ARG 4 131 -18.663 5.166 14.711 0.00 0.00 4AKE +ATOM 2010 NE ARG 4 131 -19.781 5.269 12.905 0.00 0.00 4AKE +ATOM 2011 HE ARG 4 131 -19.918 4.249 12.932 0.00 0.00 4AKE +ATOM 2012 CZ ARG 4 131 -20.570 5.935 12.059 0.00 0.00 4AKE +ATOM 2013 NH1 ARG 4 131 -20.512 7.255 11.941 0.00 0.00 4AKE +ATOM 2014 HH11 ARG 4 131 -19.935 7.728 12.593 0.00 0.00 4AKE +ATOM 2015 HH12 ARG 4 131 -21.185 7.714 11.381 0.00 0.00 4AKE +ATOM 2016 NH2 ARG 4 131 -21.395 5.240 11.289 0.00 0.00 4AKE +ATOM 2017 HH21 ARG 4 131 -21.572 4.287 11.644 0.00 0.00 4AKE +ATOM 2018 HH22 ARG 4 131 -22.137 5.660 10.795 0.00 0.00 4AKE +ATOM 2019 C ARG 4 131 -14.690 3.470 12.548 0.00 0.00 4AKE +ATOM 2020 O ARG 4 131 -14.848 2.379 11.997 0.00 0.00 4AKE +ATOM 2021 N VAL 4 132 -13.828 3.630 13.556 0.00 0.00 4AKE +ATOM 2022 HN VAL 4 132 -13.717 4.529 13.982 0.00 0.00 4AKE +ATOM 2023 CA VAL 4 132 -12.863 2.622 13.926 0.00 0.00 4AKE +ATOM 2024 HA VAL 4 132 -12.984 1.761 13.284 0.00 0.00 4AKE +ATOM 2025 CB VAL 4 132 -11.457 3.151 13.678 0.00 0.00 4AKE +ATOM 2026 HB VAL 4 132 -11.403 3.426 12.594 0.00 0.00 4AKE +ATOM 2027 CG1 VAL 4 132 -11.166 4.427 14.487 0.00 0.00 4AKE +ATOM 2028 HG11 VAL 4 132 -11.330 4.259 15.570 0.00 0.00 4AKE +ATOM 2029 HG12 VAL 4 132 -11.823 5.259 14.160 0.00 0.00 4AKE +ATOM 2030 HG13 VAL 4 132 -10.118 4.753 14.336 0.00 0.00 4AKE +ATOM 2031 CG2 VAL 4 132 -10.421 2.056 13.955 0.00 0.00 4AKE +ATOM 2032 HG21 VAL 4 132 -10.659 1.162 13.340 0.00 0.00 4AKE +ATOM 2033 HG22 VAL 4 132 -10.421 1.764 15.027 0.00 0.00 4AKE +ATOM 2034 HG23 VAL 4 132 -9.413 2.438 13.699 0.00 0.00 4AKE +ATOM 2035 C VAL 4 132 -13.061 2.097 15.340 0.00 0.00 4AKE +ATOM 2036 O VAL 4 132 -13.219 2.838 16.305 0.00 0.00 4AKE +ATOM 2037 N TYR 4 133 -13.049 0.757 15.475 0.00 0.00 4AKE +ATOM 2038 HN TYR 4 133 -12.928 0.188 14.661 0.00 0.00 4AKE +ATOM 2039 CA TYR 4 133 -13.256 0.052 16.722 0.00 0.00 4AKE +ATOM 2040 HA TYR 4 133 -13.256 0.745 17.556 0.00 0.00 4AKE +ATOM 2041 CB TYR 4 133 -14.570 -0.775 16.699 0.00 0.00 4AKE +ATOM 2042 HB1 TYR 4 133 -14.736 -1.268 17.681 0.00 0.00 4AKE +ATOM 2043 HB2 TYR 4 133 -14.532 -1.548 15.904 0.00 0.00 4AKE +ATOM 2044 CG TYR 4 133 -15.761 0.098 16.422 0.00 0.00 4AKE +ATOM 2045 CD1 TYR 4 133 -16.151 0.371 15.099 0.00 0.00 4AKE +ATOM 2046 HD1 TYR 4 133 -15.580 -0.034 14.277 0.00 0.00 4AKE +ATOM 2047 CE1 TYR 4 133 -17.261 1.183 14.835 0.00 0.00 4AKE +ATOM 2048 HE1 TYR 4 133 -17.547 1.393 13.815 0.00 0.00 4AKE +ATOM 2049 CZ TYR 4 133 -18.005 1.713 15.893 0.00 0.00 4AKE +ATOM 2050 OH TYR 4 133 -19.118 2.531 15.618 0.00 0.00 4AKE +ATOM 2051 HH TYR 4 133 -19.298 2.471 14.652 0.00 0.00 4AKE +ATOM 2052 CD2 TYR 4 133 -16.515 0.636 17.478 0.00 0.00 4AKE +ATOM 2053 HD2 TYR 4 133 -16.237 0.429 18.502 0.00 0.00 4AKE +ATOM 2054 CE2 TYR 4 133 -17.640 1.434 17.215 0.00 0.00 4AKE +ATOM 2055 HE2 TYR 4 133 -18.229 1.826 18.032 0.00 0.00 4AKE +ATOM 2056 C TYR 4 133 -12.115 -0.932 16.923 0.00 0.00 4AKE +ATOM 2057 O TYR 4 133 -11.322 -1.206 16.023 0.00 0.00 4AKE +ATOM 2058 N HSD 4 134 -12.017 -1.531 18.122 0.00 0.00 4AKE +ATOM 2059 HN HSD 4 134 -12.656 -1.266 18.856 0.00 0.00 4AKE +ATOM 2060 CA HSD 4 134 -11.031 -2.553 18.415 0.00 0.00 4AKE +ATOM 2061 HA HSD 4 134 -10.670 -2.996 17.500 0.00 0.00 4AKE +ATOM 2062 CB HSD 4 134 -9.855 -1.957 19.220 0.00 0.00 4AKE +ATOM 2063 HB1 HSD 4 134 -10.176 -1.633 20.229 0.00 0.00 4AKE +ATOM 2064 HB2 HSD 4 134 -9.516 -1.040 18.688 0.00 0.00 4AKE +ATOM 2065 ND1 HSD 4 134 -8.525 -3.977 20.135 0.00 0.00 4AKE +ATOM 2066 HD1 HSD 4 134 -9.131 -4.275 20.866 0.00 0.00 4AKE +ATOM 2067 CG HSD 4 134 -8.675 -2.873 19.319 0.00 0.00 4AKE +ATOM 2068 CE1 HSD 4 134 -7.316 -4.512 19.861 0.00 0.00 4AKE +ATOM 2069 HE1 HSD 4 134 -6.885 -5.380 20.361 0.00 0.00 4AKE +ATOM 2070 NE2 HSD 4 134 -6.702 -3.838 18.929 0.00 0.00 4AKE +ATOM 2071 CD2 HSD 4 134 -7.541 -2.803 18.587 0.00 0.00 4AKE +ATOM 2072 HD2 HSD 4 134 -7.272 -2.064 17.846 0.00 0.00 4AKE +ATOM 2073 C HSD 4 134 -11.637 -3.641 19.269 0.00 0.00 4AKE +ATOM 2074 O HSD 4 134 -12.009 -3.364 20.400 0.00 0.00 4AKE +ATOM 2075 N VAL 4 135 -11.689 -4.914 18.803 0.00 0.00 4AKE +ATOM 2076 HN VAL 4 135 -11.300 -5.124 17.905 0.00 0.00 4AKE +ATOM 2077 CA VAL 4 135 -12.398 -6.018 19.480 0.00 0.00 4AKE +ATOM 2078 HA VAL 4 135 -13.451 -5.773 19.447 0.00 0.00 4AKE +ATOM 2079 CB VAL 4 135 -12.232 -7.371 18.773 0.00 0.00 4AKE +ATOM 2080 HB VAL 4 135 -12.782 -8.150 19.363 0.00 0.00 4AKE +ATOM 2081 CG1 VAL 4 135 -12.893 -7.324 17.382 0.00 0.00 4AKE +ATOM 2082 HG11 VAL 4 135 -12.387 -6.598 16.715 0.00 0.00 4AKE +ATOM 2083 HG12 VAL 4 135 -13.967 -7.050 17.477 0.00 0.00 4AKE +ATOM 2084 HG13 VAL 4 135 -12.847 -8.332 16.915 0.00 0.00 4AKE +ATOM 2085 CG2 VAL 4 135 -10.754 -7.800 18.661 0.00 0.00 4AKE +ATOM 2086 HG21 VAL 4 135 -10.290 -7.897 19.663 0.00 0.00 4AKE +ATOM 2087 HG22 VAL 4 135 -10.175 -7.077 18.053 0.00 0.00 4AKE +ATOM 2088 HG23 VAL 4 135 -10.698 -8.795 18.168 0.00 0.00 4AKE +ATOM 2089 C VAL 4 135 -12.091 -6.213 20.967 0.00 0.00 4AKE +ATOM 2090 O VAL 4 135 -12.928 -6.659 21.740 0.00 0.00 4AKE +ATOM 2091 N LYS 4 136 -10.866 -5.875 21.403 0.00 0.00 4AKE +ATOM 2092 HN LYS 4 136 -10.228 -5.586 20.706 0.00 0.00 4AKE +ATOM 2093 CA LYS 4 136 -10.446 -5.957 22.794 0.00 0.00 4AKE +ATOM 2094 HA LYS 4 136 -11.140 -6.579 23.347 0.00 0.00 4AKE +ATOM 2095 CB LYS 4 136 -9.035 -6.609 22.863 0.00 0.00 4AKE +ATOM 2096 HB1 LYS 4 136 -8.640 -6.514 23.902 0.00 0.00 4AKE +ATOM 2097 HB2 LYS 4 136 -8.354 -6.048 22.191 0.00 0.00 4AKE +ATOM 2098 CG LYS 4 136 -9.027 -8.108 22.496 0.00 0.00 4AKE +ATOM 2099 HG1 LYS 4 136 -9.970 -8.343 21.945 0.00 0.00 4AKE +ATOM 2100 HG2 LYS 4 136 -9.078 -8.706 23.436 0.00 0.00 4AKE +ATOM 2101 CD LYS 4 136 -7.828 -8.560 21.623 0.00 0.00 4AKE +ATOM 2102 HD1 LYS 4 136 -7.886 -7.996 20.666 0.00 0.00 4AKE +ATOM 2103 HD2 LYS 4 136 -7.990 -9.639 21.389 0.00 0.00 4AKE +ATOM 2104 CE LYS 4 136 -6.428 -8.387 22.259 0.00 0.00 4AKE +ATOM 2105 HE1 LYS 4 136 -6.340 -9.063 23.138 0.00 0.00 4AKE +ATOM 2106 HE2 LYS 4 136 -6.294 -7.340 22.603 0.00 0.00 4AKE +ATOM 2107 NZ LYS 4 136 -5.314 -8.702 21.311 0.00 0.00 4AKE +ATOM 2108 HZ1 LYS 4 136 -5.310 -8.069 20.487 0.00 0.00 4AKE +ATOM 2109 HZ2 LYS 4 136 -5.369 -9.680 20.969 0.00 0.00 4AKE +ATOM 2110 HZ3 LYS 4 136 -4.380 -8.593 21.764 0.00 0.00 4AKE +ATOM 2111 C LYS 4 136 -10.422 -4.621 23.551 0.00 0.00 4AKE +ATOM 2112 O LYS 4 136 -10.723 -4.584 24.736 0.00 0.00 4AKE +ATOM 2113 N PHE 4 137 -10.005 -3.492 22.932 0.00 0.00 4AKE +ATOM 2114 HN PHE 4 137 -9.884 -3.440 21.955 0.00 0.00 4AKE +ATOM 2115 CA PHE 4 137 -9.634 -2.288 23.680 0.00 0.00 4AKE +ATOM 2116 HA PHE 4 137 -9.593 -2.499 24.741 0.00 0.00 4AKE +ATOM 2117 CB PHE 4 137 -8.252 -1.730 23.228 0.00 0.00 4AKE +ATOM 2118 HB1 PHE 4 137 -7.959 -0.889 23.896 0.00 0.00 4AKE +ATOM 2119 HB2 PHE 4 137 -8.321 -1.342 22.188 0.00 0.00 4AKE +ATOM 2120 CG PHE 4 137 -7.125 -2.736 23.276 0.00 0.00 4AKE +ATOM 2121 CD1 PHE 4 137 -7.060 -3.774 24.227 0.00 0.00 4AKE +ATOM 2122 HD1 PHE 4 137 -7.831 -3.885 24.975 0.00 0.00 4AKE +ATOM 2123 CE1 PHE 4 137 -5.985 -4.674 24.231 0.00 0.00 4AKE +ATOM 2124 HE1 PHE 4 137 -5.944 -5.458 24.974 0.00 0.00 4AKE +ATOM 2125 CZ PHE 4 137 -4.950 -4.533 23.299 0.00 0.00 4AKE +ATOM 2126 HZ PHE 4 137 -4.102 -5.204 23.319 0.00 0.00 4AKE +ATOM 2127 CD2 PHE 4 137 -6.069 -2.601 22.358 0.00 0.00 4AKE +ATOM 2128 HD2 PHE 4 137 -6.087 -1.796 21.638 0.00 0.00 4AKE +ATOM 2129 CE2 PHE 4 137 -4.989 -3.492 22.364 0.00 0.00 4AKE +ATOM 2130 HE2 PHE 4 137 -4.182 -3.371 21.654 0.00 0.00 4AKE +ATOM 2131 C PHE 4 137 -10.643 -1.162 23.529 0.00 0.00 4AKE +ATOM 2132 O PHE 4 137 -10.716 -0.253 24.349 0.00 0.00 4AKE +ATOM 2133 N ASN 4 138 -11.445 -1.184 22.456 0.00 0.00 4AKE +ATOM 2134 HN ASN 4 138 -11.462 -1.968 21.838 0.00 0.00 4AKE +ATOM 2135 CA ASN 4 138 -12.482 -0.198 22.240 0.00 0.00 4AKE +ATOM 2136 HA ASN 4 138 -12.900 0.099 23.193 0.00 0.00 4AKE +ATOM 2137 CB ASN 4 138 -11.892 1.026 21.474 0.00 0.00 4AKE +ATOM 2138 HB1 ASN 4 138 -11.604 0.741 20.441 0.00 0.00 4AKE +ATOM 2139 HB2 ASN 4 138 -10.973 1.361 21.998 0.00 0.00 4AKE +ATOM 2140 CG ASN 4 138 -12.792 2.262 21.369 0.00 0.00 4AKE +ATOM 2141 OD1 ASN 4 138 -12.520 3.145 20.572 0.00 0.00 4AKE +ATOM 2142 ND2 ASN 4 138 -13.849 2.361 22.211 0.00 0.00 4AKE +ATOM 2143 HD21 ASN 4 138 -14.470 3.122 22.038 0.00 0.00 4AKE +ATOM 2144 HD22 ASN 4 138 -14.059 1.641 22.855 0.00 0.00 4AKE +ATOM 2145 C ASN 4 138 -13.565 -0.908 21.441 0.00 0.00 4AKE +ATOM 2146 O ASN 4 138 -13.643 -0.699 20.227 0.00 0.00 4AKE +ATOM 2147 N PRO 4 139 -14.354 -1.814 22.016 0.00 0.00 4AKE +ATOM 2148 CD PRO 4 139 -14.289 -2.293 23.400 0.00 0.00 4AKE +ATOM 2149 HD1 PRO 4 139 -15.142 -1.846 23.959 0.00 0.00 4AKE +ATOM 2150 HD2 PRO 4 139 -13.338 -2.072 23.925 0.00 0.00 4AKE +ATOM 2151 CA PRO 4 139 -15.236 -2.648 21.212 0.00 0.00 4AKE +ATOM 2152 HA PRO 4 139 -14.701 -2.964 20.330 0.00 0.00 4AKE +ATOM 2153 CB PRO 4 139 -15.584 -3.827 22.151 0.00 0.00 4AKE +ATOM 2154 HB1 PRO 4 139 -15.597 -4.795 21.611 0.00 0.00 4AKE +ATOM 2155 HB2 PRO 4 139 -16.578 -3.672 22.630 0.00 0.00 4AKE +ATOM 2156 CG PRO 4 139 -14.500 -3.790 23.231 0.00 0.00 4AKE +ATOM 2157 HG1 PRO 4 139 -14.806 -4.300 24.166 0.00 0.00 4AKE +ATOM 2158 HG2 PRO 4 139 -13.568 -4.256 22.842 0.00 0.00 4AKE +ATOM 2159 C PRO 4 139 -16.470 -1.861 20.804 0.00 0.00 4AKE +ATOM 2160 O PRO 4 139 -16.725 -0.835 21.436 0.00 0.00 4AKE +ATOM 2161 N PRO 4 140 -17.229 -2.272 19.803 0.00 0.00 4AKE +ATOM 2162 CD PRO 4 140 -16.881 -3.345 18.869 0.00 0.00 4AKE +ATOM 2163 HD1 PRO 4 140 -16.508 -4.249 19.397 0.00 0.00 4AKE +ATOM 2164 HD2 PRO 4 140 -16.118 -2.955 18.162 0.00 0.00 4AKE +ATOM 2165 CA PRO 4 140 -18.565 -1.742 19.576 0.00 0.00 4AKE +ATOM 2166 HA PRO 4 140 -18.562 -0.660 19.616 0.00 0.00 4AKE +ATOM 2167 CB PRO 4 140 -18.906 -2.300 18.187 0.00 0.00 4AKE +ATOM 2168 HB1 PRO 4 140 -18.496 -1.617 17.411 0.00 0.00 4AKE +ATOM 2169 HB2 PRO 4 140 -19.998 -2.398 18.011 0.00 0.00 4AKE +ATOM 2170 CG PRO 4 140 -18.180 -3.645 18.131 0.00 0.00 4AKE +ATOM 2171 HG1 PRO 4 140 -18.770 -4.395 18.705 0.00 0.00 4AKE +ATOM 2172 HG2 PRO 4 140 -18.032 -4.000 17.093 0.00 0.00 4AKE +ATOM 2173 C PRO 4 140 -19.551 -2.239 20.622 0.00 0.00 4AKE +ATOM 2174 O PRO 4 140 -19.252 -3.137 21.408 0.00 0.00 4AKE +ATOM 2175 N LYS 4 141 -20.754 -1.656 20.633 0.00 0.00 4AKE +ATOM 2176 HN LYS 4 141 -20.907 -0.881 19.989 0.00 0.00 4AKE +ATOM 2177 CA LYS 4 141 -21.825 -1.935 21.568 0.00 0.00 4AKE +ATOM 2178 HA LYS 4 141 -21.436 -1.868 22.574 0.00 0.00 4AKE +ATOM 2179 CB LYS 4 141 -22.887 -0.857 21.294 0.00 0.00 4AKE +ATOM 2180 HB1 LYS 4 141 -23.314 -0.999 20.275 0.00 0.00 4AKE +ATOM 2181 HB2 LYS 4 141 -22.295 0.082 21.241 0.00 0.00 4AKE +ATOM 2182 CG LYS 4 141 -24.013 -0.710 22.325 0.00 0.00 4AKE +ATOM 2183 HG1 LYS 4 141 -23.572 -0.670 23.346 0.00 0.00 4AKE +ATOM 2184 HG2 LYS 4 141 -24.667 -1.611 22.274 0.00 0.00 4AKE +ATOM 2185 CD LYS 4 141 -24.842 0.560 22.052 0.00 0.00 4AKE +ATOM 2186 HD1 LYS 4 141 -25.717 0.574 22.738 0.00 0.00 4AKE +ATOM 2187 HD2 LYS 4 141 -25.217 0.484 21.004 0.00 0.00 4AKE +ATOM 2188 CE LYS 4 141 -24.021 1.847 22.224 0.00 0.00 4AKE +ATOM 2189 HE1 LYS 4 141 -23.075 1.791 21.663 0.00 0.00 4AKE +ATOM 2190 HE2 LYS 4 141 -23.769 2.020 23.290 0.00 0.00 4AKE +ATOM 2191 NZ LYS 4 141 -24.737 3.019 21.686 0.00 0.00 4AKE +ATOM 2192 HZ1 LYS 4 141 -25.621 3.169 22.205 0.00 0.00 4AKE +ATOM 2193 HZ2 LYS 4 141 -24.923 2.851 20.674 0.00 0.00 4AKE +ATOM 2194 HZ3 LYS 4 141 -24.107 3.844 21.766 0.00 0.00 4AKE +ATOM 2195 C LYS 4 141 -22.459 -3.295 21.382 0.00 0.00 4AKE +ATOM 2196 O LYS 4 141 -22.860 -3.974 22.325 0.00 0.00 4AKE +ATOM 2197 N VAL 4 142 -22.579 -3.693 20.112 0.00 0.00 4AKE +ATOM 2198 HN VAL 4 142 -22.202 -3.106 19.398 0.00 0.00 4AKE +ATOM 2199 CA VAL 4 142 -23.037 -4.992 19.688 0.00 0.00 4AKE +ATOM 2200 HA VAL 4 142 -23.164 -5.649 20.537 0.00 0.00 4AKE +ATOM 2201 CB VAL 4 142 -24.330 -4.884 18.882 0.00 0.00 4AKE +ATOM 2202 HB VAL 4 142 -24.184 -4.130 18.072 0.00 0.00 4AKE +ATOM 2203 CG1 VAL 4 142 -24.719 -6.233 18.246 0.00 0.00 4AKE +ATOM 2204 HG11 VAL 4 142 -24.841 -7.013 19.026 0.00 0.00 4AKE +ATOM 2205 HG12 VAL 4 142 -23.949 -6.571 17.519 0.00 0.00 4AKE +ATOM 2206 HG13 VAL 4 142 -25.679 -6.125 17.698 0.00 0.00 4AKE +ATOM 2207 CG2 VAL 4 142 -25.453 -4.391 19.818 0.00 0.00 4AKE +ATOM 2208 HG21 VAL 4 142 -25.204 -3.397 20.246 0.00 0.00 4AKE +ATOM 2209 HG22 VAL 4 142 -25.594 -5.105 20.658 0.00 0.00 4AKE +ATOM 2210 HG23 VAL 4 142 -26.409 -4.301 19.262 0.00 0.00 4AKE +ATOM 2211 C VAL 4 142 -21.906 -5.528 18.839 0.00 0.00 4AKE +ATOM 2212 O VAL 4 142 -21.406 -4.827 17.961 0.00 0.00 4AKE +ATOM 2213 N GLU 4 143 -21.444 -6.771 19.086 0.00 0.00 4AKE +ATOM 2214 HN GLU 4 143 -21.830 -7.341 19.801 0.00 0.00 4AKE +ATOM 2215 CA GLU 4 143 -20.291 -7.326 18.400 0.00 0.00 4AKE +ATOM 2216 HA GLU 4 143 -19.453 -6.691 18.648 0.00 0.00 4AKE +ATOM 2217 CB GLU 4 143 -19.934 -8.748 18.887 0.00 0.00 4AKE +ATOM 2218 HB1 GLU 4 143 -20.790 -9.437 18.710 0.00 0.00 4AKE +ATOM 2219 HB2 GLU 4 143 -19.751 -8.723 19.985 0.00 0.00 4AKE +ATOM 2220 CG GLU 4 143 -18.672 -9.325 18.190 0.00 0.00 4AKE +ATOM 2221 HG1 GLU 4 143 -17.822 -8.625 18.303 0.00 0.00 4AKE +ATOM 2222 HG2 GLU 4 143 -18.864 -9.495 17.110 0.00 0.00 4AKE +ATOM 2223 CD GLU 4 143 -18.204 -10.666 18.742 0.00 0.00 4AKE +ATOM 2224 OE1 GLU 4 143 -18.939 -11.285 19.547 0.00 0.00 4AKE +ATOM 2225 OE2 GLU 4 143 -17.077 -11.059 18.337 0.00 0.00 4AKE +ATOM 2226 C GLU 4 143 -20.404 -7.340 16.880 0.00 0.00 4AKE +ATOM 2227 O GLU 4 143 -21.379 -7.801 16.288 0.00 0.00 4AKE +ATOM 2228 N GLY 4 144 -19.383 -6.766 16.211 0.00 0.00 4AKE +ATOM 2229 HN GLY 4 144 -18.641 -6.370 16.738 0.00 0.00 4AKE +ATOM 2230 CA GLY 4 144 -19.286 -6.767 14.760 0.00 0.00 4AKE +ATOM 2231 HA1 GLY 4 144 -19.611 -7.729 14.389 0.00 0.00 4AKE +ATOM 2232 HA2 GLY 4 144 -18.262 -6.551 14.502 0.00 0.00 4AKE +ATOM 2233 C GLY 4 144 -20.124 -5.730 14.071 0.00 0.00 4AKE +ATOM 2234 O GLY 4 144 -20.139 -5.684 12.849 0.00 0.00 4AKE +ATOM 2235 N LYS 4 145 -20.828 -4.859 14.814 0.00 0.00 4AKE +ATOM 2236 HN LYS 4 145 -20.806 -4.892 15.813 0.00 0.00 4AKE +ATOM 2237 CA LYS 4 145 -21.711 -3.863 14.236 0.00 0.00 4AKE +ATOM 2238 HA LYS 4 145 -21.723 -3.962 13.162 0.00 0.00 4AKE +ATOM 2239 CB LYS 4 145 -23.156 -4.033 14.770 0.00 0.00 4AKE +ATOM 2240 HB1 LYS 4 145 -23.836 -3.354 14.209 0.00 0.00 4AKE +ATOM 2241 HB2 LYS 4 145 -23.172 -3.729 15.842 0.00 0.00 4AKE +ATOM 2242 CG LYS 4 145 -23.697 -5.472 14.690 0.00 0.00 4AKE +ATOM 2243 HG1 LYS 4 145 -24.684 -5.505 15.201 0.00 0.00 4AKE +ATOM 2244 HG2 LYS 4 145 -23.014 -6.149 15.254 0.00 0.00 4AKE +ATOM 2245 CD LYS 4 145 -23.861 -6.006 13.259 0.00 0.00 4AKE +ATOM 2246 HD1 LYS 4 145 -22.903 -5.890 12.699 0.00 0.00 4AKE +ATOM 2247 HD2 LYS 4 145 -24.629 -5.387 12.743 0.00 0.00 4AKE +ATOM 2248 CE LYS 4 145 -24.241 -7.488 13.249 0.00 0.00 4AKE +ATOM 2249 HE1 LYS 4 145 -25.101 -7.679 13.926 0.00 0.00 4AKE +ATOM 2250 HE2 LYS 4 145 -23.373 -8.109 13.571 0.00 0.00 4AKE +ATOM 2251 NZ LYS 4 145 -24.612 -7.891 11.891 0.00 0.00 4AKE +ATOM 2252 HZ1 LYS 4 145 -23.703 -7.997 11.334 0.00 0.00 4AKE +ATOM 2253 HZ2 LYS 4 145 -25.148 -7.168 11.384 0.00 0.00 4AKE +ATOM 2254 HZ3 LYS 4 145 -25.066 -8.813 11.829 0.00 0.00 4AKE +ATOM 2255 C LYS 4 145 -21.230 -2.455 14.554 0.00 0.00 4AKE +ATOM 2256 O LYS 4 145 -20.573 -2.222 15.561 0.00 0.00 4AKE +ATOM 2257 N ASP 4 146 -21.544 -1.460 13.705 0.00 0.00 4AKE +ATOM 2258 HN ASP 4 146 -21.974 -1.676 12.824 0.00 0.00 4AKE +ATOM 2259 CA ASP 4 146 -21.293 -0.062 14.002 0.00 0.00 4AKE +ATOM 2260 HA ASP 4 146 -20.308 0.022 14.443 0.00 0.00 4AKE +ATOM 2261 CB ASP 4 146 -21.342 0.751 12.673 0.00 0.00 4AKE +ATOM 2262 HB1 ASP 4 146 -22.361 0.689 12.237 0.00 0.00 4AKE +ATOM 2263 HB2 ASP 4 146 -20.640 0.303 11.941 0.00 0.00 4AKE +ATOM 2264 CG ASP 4 146 -20.979 2.206 12.840 0.00 0.00 4AKE +ATOM 2265 OD1 ASP 4 146 -19.799 2.544 13.118 0.00 0.00 4AKE +ATOM 2266 OD2 ASP 4 146 -21.873 3.080 12.714 0.00 0.00 4AKE +ATOM 2267 C ASP 4 146 -22.309 0.457 15.029 0.00 0.00 4AKE +ATOM 2268 O ASP 4 146 -23.506 0.192 14.938 0.00 0.00 4AKE +ATOM 2269 N ASP 4 147 -21.865 1.235 16.035 0.00 0.00 4AKE +ATOM 2270 HN ASP 4 147 -20.885 1.378 16.173 0.00 0.00 4AKE +ATOM 2271 CA ASP 4 147 -22.723 1.795 17.069 0.00 0.00 4AKE +ATOM 2272 HA ASP 4 147 -23.268 0.985 17.538 0.00 0.00 4AKE +ATOM 2273 CB ASP 4 147 -21.862 2.585 18.089 0.00 0.00 4AKE +ATOM 2274 HB1 ASP 4 147 -22.454 3.392 18.574 0.00 0.00 4AKE +ATOM 2275 HB2 ASP 4 147 -20.986 3.045 17.593 0.00 0.00 4AKE +ATOM 2276 CG ASP 4 147 -21.385 1.707 19.219 0.00 0.00 4AKE +ATOM 2277 OD1 ASP 4 147 -21.146 0.495 19.015 0.00 0.00 4AKE +ATOM 2278 OD2 ASP 4 147 -21.353 2.251 20.355 0.00 0.00 4AKE +ATOM 2279 C ASP 4 147 -23.760 2.784 16.554 0.00 0.00 4AKE +ATOM 2280 O ASP 4 147 -24.815 2.984 17.161 0.00 0.00 4AKE +ATOM 2281 N VAL 4 148 -23.429 3.477 15.453 0.00 0.00 4AKE +ATOM 2282 HN VAL 4 148 -22.590 3.232 14.970 0.00 0.00 4AKE +ATOM 2283 CA VAL 4 148 -24.213 4.557 14.896 0.00 0.00 4AKE +ATOM 2284 HA VAL 4 148 -24.799 5.016 15.679 0.00 0.00 4AKE +ATOM 2285 CB VAL 4 148 -23.277 5.614 14.311 0.00 0.00 4AKE +ATOM 2286 HB VAL 4 148 -22.518 5.087 13.697 0.00 0.00 4AKE +ATOM 2287 CG1 VAL 4 148 -24.010 6.638 13.421 0.00 0.00 4AKE +ATOM 2288 HG11 VAL 4 148 -24.873 7.075 13.968 0.00 0.00 4AKE +ATOM 2289 HG12 VAL 4 148 -24.391 6.156 12.495 0.00 0.00 4AKE +ATOM 2290 HG13 VAL 4 148 -23.321 7.458 13.133 0.00 0.00 4AKE +ATOM 2291 CG2 VAL 4 148 -22.542 6.323 15.466 0.00 0.00 4AKE +ATOM 2292 HG21 VAL 4 148 -21.974 5.594 16.084 0.00 0.00 4AKE +ATOM 2293 HG22 VAL 4 148 -23.270 6.845 16.123 0.00 0.00 4AKE +ATOM 2294 HG23 VAL 4 148 -21.826 7.073 15.072 0.00 0.00 4AKE +ATOM 2295 C VAL 4 148 -25.216 4.038 13.879 0.00 0.00 4AKE +ATOM 2296 O VAL 4 148 -26.382 4.424 13.918 0.00 0.00 4AKE +ATOM 2297 N THR 4 149 -24.803 3.172 12.933 0.00 0.00 4AKE +ATOM 2298 HN THR 4 149 -23.837 2.899 12.847 0.00 0.00 4AKE +ATOM 2299 CA THR 4 149 -25.709 2.655 11.902 0.00 0.00 4AKE +ATOM 2300 HA THR 4 149 -26.574 3.297 11.827 0.00 0.00 4AKE +ATOM 2301 CB THR 4 149 -25.091 2.620 10.511 0.00 0.00 4AKE +ATOM 2302 HB THR 4 149 -25.816 2.205 9.769 0.00 0.00 4AKE +ATOM 2303 OG1 THR 4 149 -23.890 1.867 10.465 0.00 0.00 4AKE +ATOM 2304 HG1 THR 4 149 -23.715 1.756 9.505 0.00 0.00 4AKE +ATOM 2305 CG2 THR 4 149 -24.715 4.047 10.091 0.00 0.00 4AKE +ATOM 2306 HG21 THR 4 149 -23.958 4.459 10.784 0.00 0.00 4AKE +ATOM 2307 HG22 THR 4 149 -25.616 4.693 10.093 0.00 0.00 4AKE +ATOM 2308 HG23 THR 4 149 -24.297 4.020 9.060 0.00 0.00 4AKE +ATOM 2309 C THR 4 149 -26.267 1.275 12.190 0.00 0.00 4AKE +ATOM 2310 O THR 4 149 -27.360 0.933 11.743 0.00 0.00 4AKE +ATOM 2311 N GLY 4 150 -25.536 0.419 12.931 0.00 0.00 4AKE +ATOM 2312 HN GLY 4 150 -24.706 0.730 13.397 0.00 0.00 4AKE +ATOM 2313 CA GLY 4 150 -25.886 -0.989 13.110 0.00 0.00 4AKE +ATOM 2314 HA1 GLY 4 150 -26.961 -1.099 13.109 0.00 0.00 4AKE +ATOM 2315 HA2 GLY 4 150 -25.435 -1.315 14.035 0.00 0.00 4AKE +ATOM 2316 C GLY 4 150 -25.340 -1.881 12.022 0.00 0.00 4AKE +ATOM 2317 O GLY 4 150 -25.573 -3.090 12.025 0.00 0.00 4AKE +ATOM 2318 N GLU 4 151 -24.596 -1.307 11.060 0.00 0.00 4AKE +ATOM 2319 HN GLU 4 151 -24.436 -0.320 11.075 0.00 0.00 4AKE +ATOM 2320 CA GLU 4 151 -24.055 -2.013 9.914 0.00 0.00 4AKE +ATOM 2321 HA GLU 4 151 -24.815 -2.682 9.539 0.00 0.00 4AKE +ATOM 2322 CB GLU 4 151 -23.664 -1.028 8.790 0.00 0.00 4AKE +ATOM 2323 HB1 GLU 4 151 -23.081 -1.534 7.989 0.00 0.00 4AKE +ATOM 2324 HB2 GLU 4 151 -23.000 -0.254 9.235 0.00 0.00 4AKE +ATOM 2325 CG GLU 4 151 -24.866 -0.329 8.112 0.00 0.00 4AKE +ATOM 2326 HG1 GLU 4 151 -25.525 0.135 8.873 0.00 0.00 4AKE +ATOM 2327 HG2 GLU 4 151 -25.460 -1.053 7.522 0.00 0.00 4AKE +ATOM 2328 CD GLU 4 151 -24.398 0.773 7.163 0.00 0.00 4AKE +ATOM 2329 OE1 GLU 4 151 -23.869 0.439 6.074 0.00 0.00 4AKE +ATOM 2330 OE2 GLU 4 151 -24.573 1.966 7.533 0.00 0.00 4AKE +ATOM 2331 C GLU 4 151 -22.834 -2.854 10.251 0.00 0.00 4AKE +ATOM 2332 O GLU 4 151 -22.154 -2.654 11.255 0.00 0.00 4AKE +ATOM 2333 N GLU 4 152 -22.534 -3.847 9.399 0.00 0.00 4AKE +ATOM 2334 HN GLU 4 152 -23.066 -3.953 8.567 0.00 0.00 4AKE +ATOM 2335 CA GLU 4 152 -21.487 -4.828 9.611 0.00 0.00 4AKE +ATOM 2336 HA GLU 4 152 -21.619 -5.234 10.607 0.00 0.00 4AKE +ATOM 2337 CB GLU 4 152 -21.656 -5.971 8.576 0.00 0.00 4AKE +ATOM 2338 HB1 GLU 4 152 -21.104 -5.718 7.645 0.00 0.00 4AKE +ATOM 2339 HB2 GLU 4 152 -22.733 -6.031 8.292 0.00 0.00 4AKE +ATOM 2340 CG GLU 4 152 -21.228 -7.371 9.079 0.00 0.00 4AKE +ATOM 2341 HG1 GLU 4 152 -20.269 -7.322 9.634 0.00 0.00 4AKE +ATOM 2342 HG2 GLU 4 152 -21.115 -8.065 8.221 0.00 0.00 4AKE +ATOM 2343 CD GLU 4 152 -22.294 -7.952 9.977 0.00 0.00 4AKE +ATOM 2344 OE1 GLU 4 152 -23.455 -8.134 9.523 0.00 0.00 4AKE +ATOM 2345 OE2 GLU 4 152 -22.046 -8.181 11.185 0.00 0.00 4AKE +ATOM 2346 C GLU 4 152 -20.067 -4.253 9.525 0.00 0.00 4AKE +ATOM 2347 O GLU 4 152 -19.671 -3.612 8.548 0.00 0.00 4AKE +ATOM 2348 N LEU 4 153 -19.235 -4.463 10.561 0.00 0.00 4AKE +ATOM 2349 HN LEU 4 153 -19.558 -4.983 11.361 0.00 0.00 4AKE +ATOM 2350 CA LEU 4 153 -17.871 -3.972 10.577 0.00 0.00 4AKE +ATOM 2351 HA LEU 4 153 -17.855 -2.996 10.110 0.00 0.00 4AKE +ATOM 2352 CB LEU 4 153 -17.269 -3.861 11.997 0.00 0.00 4AKE +ATOM 2353 HB1 LEU 4 153 -16.235 -3.461 11.921 0.00 0.00 4AKE +ATOM 2354 HB2 LEU 4 153 -17.223 -4.884 12.436 0.00 0.00 4AKE +ATOM 2355 CG LEU 4 153 -18.036 -2.964 12.975 0.00 0.00 4AKE +ATOM 2356 HG LEU 4 153 -19.098 -3.308 13.000 0.00 0.00 4AKE +ATOM 2357 CD1 LEU 4 153 -17.456 -3.124 14.387 0.00 0.00 4AKE +ATOM 2358 HD11 LEU 4 153 -16.410 -2.764 14.428 0.00 0.00 4AKE +ATOM 2359 HD12 LEU 4 153 -17.493 -4.188 14.699 0.00 0.00 4AKE +ATOM 2360 HD13 LEU 4 153 -18.062 -2.532 15.109 0.00 0.00 4AKE +ATOM 2361 CD2 LEU 4 153 -18.039 -1.490 12.561 0.00 0.00 4AKE +ATOM 2362 HD21 LEU 4 153 -18.600 -1.348 11.613 0.00 0.00 4AKE +ATOM 2363 HD22 LEU 4 153 -17.007 -1.106 12.442 0.00 0.00 4AKE +ATOM 2364 HD23 LEU 4 153 -18.548 -0.891 13.348 0.00 0.00 4AKE +ATOM 2365 C LEU 4 153 -16.931 -4.876 9.805 0.00 0.00 4AKE +ATOM 2366 O LEU 4 153 -17.011 -6.101 9.838 0.00 0.00 4AKE +ATOM 2367 N THR 4 154 -15.953 -4.282 9.109 0.00 0.00 4AKE +ATOM 2368 HN THR 4 154 -15.838 -3.286 9.175 0.00 0.00 4AKE +ATOM 2369 CA THR 4 154 -15.032 -5.041 8.274 0.00 0.00 4AKE +ATOM 2370 HA THR 4 154 -15.248 -6.098 8.350 0.00 0.00 4AKE +ATOM 2371 CB THR 4 154 -15.122 -4.691 6.791 0.00 0.00 4AKE +ATOM 2372 HB THR 4 154 -14.351 -5.245 6.203 0.00 0.00 4AKE +ATOM 2373 OG1 THR 4 154 -14.990 -3.295 6.556 0.00 0.00 4AKE +ATOM 2374 HG1 THR 4 154 -15.756 -2.934 7.020 0.00 0.00 4AKE +ATOM 2375 CG2 THR 4 154 -16.510 -5.096 6.281 0.00 0.00 4AKE +ATOM 2376 HG21 THR 4 154 -17.314 -4.516 6.785 0.00 0.00 4AKE +ATOM 2377 HG22 THR 4 154 -16.701 -6.172 6.491 0.00 0.00 4AKE +ATOM 2378 HG23 THR 4 154 -16.595 -4.934 5.187 0.00 0.00 4AKE +ATOM 2379 C THR 4 154 -13.613 -4.895 8.755 0.00 0.00 4AKE +ATOM 2380 O THR 4 154 -13.275 -4.066 9.600 0.00 0.00 4AKE +ATOM 2381 N THR 4 155 -12.713 -5.739 8.236 0.00 0.00 4AKE +ATOM 2382 HN THR 4 155 -12.967 -6.472 7.607 0.00 0.00 4AKE +ATOM 2383 CA THR 4 155 -11.284 -5.634 8.455 0.00 0.00 4AKE +ATOM 2384 HA THR 4 155 -11.085 -5.078 9.360 0.00 0.00 4AKE +ATOM 2385 CB THR 4 155 -10.603 -6.994 8.572 0.00 0.00 4AKE +ATOM 2386 HB THR 4 155 -9.497 -6.890 8.680 0.00 0.00 4AKE +ATOM 2387 OG1 THR 4 155 -10.920 -7.834 7.469 0.00 0.00 4AKE +ATOM 2388 HG1 THR 4 155 -10.213 -7.733 6.820 0.00 0.00 4AKE +ATOM 2389 CG2 THR 4 155 -11.161 -7.702 9.815 0.00 0.00 4AKE +ATOM 2390 HG21 THR 4 155 -12.260 -7.841 9.731 0.00 0.00 4AKE +ATOM 2391 HG22 THR 4 155 -10.936 -7.115 10.726 0.00 0.00 4AKE +ATOM 2392 HG23 THR 4 155 -10.702 -8.709 9.919 0.00 0.00 4AKE +ATOM 2393 C THR 4 155 -10.683 -4.864 7.302 0.00 0.00 4AKE +ATOM 2394 O THR 4 155 -11.164 -4.884 6.168 0.00 0.00 4AKE +ATOM 2395 N ARG 4 156 -9.591 -4.125 7.532 0.00 0.00 4AKE +ATOM 2396 HN ARG 4 156 -9.158 -4.067 8.429 0.00 0.00 4AKE +ATOM 2397 CA ARG 4 156 -8.884 -3.527 6.425 0.00 0.00 4AKE +ATOM 2398 HA ARG 4 156 -9.578 -3.240 5.649 0.00 0.00 4AKE +ATOM 2399 CB ARG 4 156 -8.131 -2.264 6.872 0.00 0.00 4AKE +ATOM 2400 HB1 ARG 4 156 -7.284 -2.074 6.184 0.00 0.00 4AKE +ATOM 2401 HB2 ARG 4 156 -7.691 -2.462 7.874 0.00 0.00 4AKE +ATOM 2402 CG ARG 4 156 -8.997 -0.996 6.935 0.00 0.00 4AKE +ATOM 2403 HG1 ARG 4 156 -9.945 -1.235 7.471 0.00 0.00 4AKE +ATOM 2404 HG2 ARG 4 156 -9.256 -0.668 5.908 0.00 0.00 4AKE +ATOM 2405 CD ARG 4 156 -8.325 0.155 7.686 0.00 0.00 4AKE +ATOM 2406 HD1 ARG 4 156 -8.209 -0.115 8.763 0.00 0.00 4AKE +ATOM 2407 HD2 ARG 4 156 -8.948 1.077 7.593 0.00 0.00 4AKE +ATOM 2408 NE ARG 4 156 -6.971 0.394 7.082 0.00 0.00 4AKE +ATOM 2409 HE ARG 4 156 -6.498 -0.334 6.542 0.00 0.00 4AKE +ATOM 2410 CZ ARG 4 156 -6.138 1.302 7.587 0.00 0.00 4AKE +ATOM 2411 NH1 ARG 4 156 -6.571 2.241 8.424 0.00 0.00 4AKE +ATOM 2412 HH11 ARG 4 156 -7.553 2.286 8.561 0.00 0.00 4AKE +ATOM 2413 HH12 ARG 4 156 -5.991 3.003 8.645 0.00 0.00 4AKE +ATOM 2414 NH2 ARG 4 156 -4.878 1.349 7.181 0.00 0.00 4AKE +ATOM 2415 HH21 ARG 4 156 -4.173 1.831 7.653 0.00 0.00 4AKE +ATOM 2416 HH22 ARG 4 156 -4.549 0.632 6.505 0.00 0.00 4AKE +ATOM 2417 C ARG 4 156 -7.904 -4.513 5.811 0.00 0.00 4AKE +ATOM 2418 O ARG 4 156 -7.258 -5.281 6.515 0.00 0.00 4AKE +ATOM 2419 N LYS 4 157 -7.777 -4.470 4.464 0.00 0.00 4AKE +ATOM 2420 HN LYS 4 157 -8.383 -3.912 3.931 0.00 0.00 4AKE +ATOM 2421 CA LYS 4 157 -6.828 -5.198 3.629 0.00 0.00 4AKE +ATOM 2422 HA LYS 4 157 -7.134 -6.233 3.572 0.00 0.00 4AKE +ATOM 2423 CB LYS 4 157 -6.722 -4.574 2.199 0.00 0.00 4AKE +ATOM 2424 HB1 LYS 4 157 -5.934 -5.144 1.642 0.00 0.00 4AKE +ATOM 2425 HB2 LYS 4 157 -6.326 -3.537 2.257 0.00 0.00 4AKE +ATOM 2426 CG LYS 4 157 -7.963 -4.606 1.280 0.00 0.00 4AKE +ATOM 2427 HG1 LYS 4 157 -8.280 -5.666 1.147 0.00 0.00 4AKE +ATOM 2428 HG2 LYS 4 157 -7.609 -4.253 0.278 0.00 0.00 4AKE +ATOM 2429 CD LYS 4 157 -9.172 -3.751 1.696 0.00 0.00 4AKE +ATOM 2430 HD1 LYS 4 157 -9.629 -4.221 2.596 0.00 0.00 4AKE +ATOM 2431 HD2 LYS 4 157 -9.921 -3.825 0.872 0.00 0.00 4AKE +ATOM 2432 CE LYS 4 157 -8.834 -2.282 1.945 0.00 0.00 4AKE +ATOM 2433 HE1 LYS 4 157 -8.499 -1.785 1.008 0.00 0.00 4AKE +ATOM 2434 HE2 LYS 4 157 -8.046 -2.158 2.720 0.00 0.00 4AKE +ATOM 2435 NZ LYS 4 157 -10.062 -1.620 2.426 0.00 0.00 4AKE +ATOM 2436 HZ1 LYS 4 157 -10.320 -2.014 3.355 0.00 0.00 4AKE +ATOM 2437 HZ2 LYS 4 157 -10.823 -1.830 1.748 0.00 0.00 4AKE +ATOM 2438 HZ3 LYS 4 157 -9.910 -0.597 2.486 0.00 0.00 4AKE +ATOM 2439 C LYS 4 157 -5.425 -5.177 4.207 0.00 0.00 4AKE +ATOM 2440 O LYS 4 157 -4.803 -6.206 4.429 0.00 0.00 4AKE +ATOM 2441 N ASP 4 158 -4.952 -3.959 4.514 0.00 0.00 4AKE +ATOM 2442 HN ASP 4 158 -5.493 -3.138 4.372 0.00 0.00 4AKE +ATOM 2443 CA ASP 4 158 -3.617 -3.653 4.922 0.00 0.00 4AKE +ATOM 2444 HA ASP 4 158 -2.948 -4.306 4.373 0.00 0.00 4AKE +ATOM 2445 CB ASP 4 158 -3.363 -2.182 4.444 0.00 0.00 4AKE +ATOM 2446 HB1 ASP 4 158 -3.557 -2.153 3.349 0.00 0.00 4AKE +ATOM 2447 HB2 ASP 4 158 -2.290 -1.939 4.566 0.00 0.00 4AKE +ATOM 2448 CG ASP 4 158 -4.201 -1.075 5.072 0.00 0.00 4AKE +ATOM 2449 OD1 ASP 4 158 -5.456 -1.152 5.193 0.00 0.00 4AKE +ATOM 2450 OD2 ASP 4 158 -3.599 -0.037 5.456 0.00 0.00 4AKE +ATOM 2451 C ASP 4 158 -3.322 -3.906 6.410 0.00 0.00 4AKE +ATOM 2452 O ASP 4 158 -2.233 -3.609 6.902 0.00 0.00 4AKE +ATOM 2453 N ASP 4 159 -4.266 -4.462 7.194 0.00 0.00 4AKE +ATOM 2454 HN ASP 4 159 -5.129 -4.772 6.798 0.00 0.00 4AKE +ATOM 2455 CA ASP 4 159 -4.100 -4.631 8.630 0.00 0.00 4AKE +ATOM 2456 HA ASP 4 159 -3.267 -4.036 8.976 0.00 0.00 4AKE +ATOM 2457 CB ASP 4 159 -5.371 -4.131 9.374 0.00 0.00 4AKE +ATOM 2458 HB1 ASP 4 159 -5.368 -4.484 10.429 0.00 0.00 4AKE +ATOM 2459 HB2 ASP 4 159 -6.278 -4.529 8.879 0.00 0.00 4AKE +ATOM 2460 CG ASP 4 159 -5.431 -2.622 9.408 0.00 0.00 4AKE +ATOM 2461 OD1 ASP 4 159 -4.436 -1.931 9.050 0.00 0.00 4AKE +ATOM 2462 OD2 ASP 4 159 -6.451 -2.052 9.881 0.00 0.00 4AKE +ATOM 2463 C ASP 4 159 -3.705 -6.059 9.027 0.00 0.00 4AKE +ATOM 2464 O ASP 4 159 -4.465 -6.818 9.623 0.00 0.00 4AKE +ATOM 2465 N GLN 4 160 -2.442 -6.443 8.745 0.00 0.00 4AKE +ATOM 2466 HN GLN 4 160 -1.867 -5.864 8.173 0.00 0.00 4AKE +ATOM 2467 CA GLN 4 160 -1.830 -7.641 9.301 0.00 0.00 4AKE +ATOM 2468 HA GLN 4 160 -2.333 -7.889 10.226 0.00 0.00 4AKE +ATOM 2469 CB GLN 4 160 -1.890 -8.883 8.364 0.00 0.00 4AKE +ATOM 2470 HB1 GLN 4 160 -2.946 -9.224 8.303 0.00 0.00 4AKE +ATOM 2471 HB2 GLN 4 160 -1.328 -9.714 8.849 0.00 0.00 4AKE +ATOM 2472 CG GLN 4 160 -1.309 -8.704 6.935 0.00 0.00 4AKE +ATOM 2473 HG1 GLN 4 160 -1.127 -9.701 6.481 0.00 0.00 4AKE +ATOM 2474 HG2 GLN 4 160 -0.334 -8.174 6.976 0.00 0.00 4AKE +ATOM 2475 CD GLN 4 160 -2.194 -7.927 5.946 0.00 0.00 4AKE +ATOM 2476 OE1 GLN 4 160 -1.684 -7.205 5.105 0.00 0.00 4AKE +ATOM 2477 NE2 GLN 4 160 -3.532 -8.077 6.045 0.00 0.00 4AKE +ATOM 2478 HE21 GLN 4 160 -4.069 -7.528 5.390 0.00 0.00 4AKE +ATOM 2479 HE22 GLN 4 160 -3.934 -8.535 6.821 0.00 0.00 4AKE +ATOM 2480 C GLN 4 160 -0.384 -7.353 9.675 0.00 0.00 4AKE +ATOM 2481 O GLN 4 160 0.244 -6.476 9.091 0.00 0.00 4AKE +ATOM 2482 N GLU 4 161 0.166 -8.101 10.666 0.00 0.00 4AKE +ATOM 2483 HN GLU 4 161 -0.376 -8.824 11.083 0.00 0.00 4AKE +ATOM 2484 CA GLU 4 161 1.489 -7.968 11.285 0.00 0.00 4AKE +ATOM 2485 HA GLU 4 161 1.392 -7.250 12.085 0.00 0.00 4AKE +ATOM 2486 CB GLU 4 161 1.881 -9.328 11.919 0.00 0.00 4AKE +ATOM 2487 HB1 GLU 4 161 1.821 -10.141 11.163 0.00 0.00 4AKE +ATOM 2488 HB2 GLU 4 161 1.126 -9.563 12.705 0.00 0.00 4AKE +ATOM 2489 CG GLU 4 161 3.286 -9.390 12.578 0.00 0.00 4AKE +ATOM 2490 HG1 GLU 4 161 3.441 -8.515 13.238 0.00 0.00 4AKE +ATOM 2491 HG2 GLU 4 161 4.078 -9.404 11.799 0.00 0.00 4AKE +ATOM 2492 CD GLU 4 161 3.480 -10.634 13.452 0.00 0.00 4AKE +ATOM 2493 OE1 GLU 4 161 2.462 -11.245 13.840 0.00 0.00 4AKE +ATOM 2494 OE2 GLU 4 161 4.655 -10.932 13.801 0.00 0.00 4AKE +ATOM 2495 C GLU 4 161 2.611 -7.437 10.401 0.00 0.00 4AKE +ATOM 2496 O GLU 4 161 3.136 -6.344 10.617 0.00 0.00 4AKE +ATOM 2497 N GLU 4 162 2.963 -8.176 9.343 0.00 0.00 4AKE +ATOM 2498 HN GLU 4 162 2.599 -9.097 9.251 0.00 0.00 4AKE +ATOM 2499 CA GLU 4 162 3.995 -7.826 8.391 0.00 0.00 4AKE +ATOM 2500 HA GLU 4 162 4.910 -7.678 8.946 0.00 0.00 4AKE +ATOM 2501 CB GLU 4 162 4.160 -9.015 7.417 0.00 0.00 4AKE +ATOM 2502 HB1 GLU 4 162 4.870 -8.742 6.604 0.00 0.00 4AKE +ATOM 2503 HB2 GLU 4 162 3.184 -9.276 6.956 0.00 0.00 4AKE +ATOM 2504 CG GLU 4 162 4.751 -10.240 8.157 0.00 0.00 4AKE +ATOM 2505 HG1 GLU 4 162 4.926 -11.082 7.457 0.00 0.00 4AKE +ATOM 2506 HG2 GLU 4 162 4.092 -10.592 8.974 0.00 0.00 4AKE +ATOM 2507 CD GLU 4 162 6.095 -9.832 8.758 0.00 0.00 4AKE +ATOM 2508 OE1 GLU 4 162 7.010 -9.568 7.938 0.00 0.00 4AKE +ATOM 2509 OE2 GLU 4 162 6.178 -9.651 10.006 0.00 0.00 4AKE +ATOM 2510 C GLU 4 162 3.786 -6.521 7.645 0.00 0.00 4AKE +ATOM 2511 O GLU 4 162 4.681 -5.689 7.524 0.00 0.00 4AKE +ATOM 2512 N THR 4 163 2.572 -6.265 7.148 0.00 0.00 4AKE +ATOM 2513 HN THR 4 163 1.842 -6.940 7.215 0.00 0.00 4AKE +ATOM 2514 CA THR 4 163 2.206 -5.023 6.472 0.00 0.00 4AKE +ATOM 2515 HA THR 4 163 2.926 -4.844 5.689 0.00 0.00 4AKE +ATOM 2516 CB THR 4 163 0.840 -5.140 5.826 0.00 0.00 4AKE +ATOM 2517 HB THR 4 163 0.033 -5.138 6.597 0.00 0.00 4AKE +ATOM 2518 OG1 THR 4 163 0.808 -6.368 5.115 0.00 0.00 4AKE +ATOM 2519 HG1 THR 4 163 -0.134 -6.518 4.873 0.00 0.00 4AKE +ATOM 2520 CG2 THR 4 163 0.602 -4.035 4.793 0.00 0.00 4AKE +ATOM 2521 HG21 THR 4 163 1.324 -4.127 3.952 0.00 0.00 4AKE +ATOM 2522 HG22 THR 4 163 0.696 -3.026 5.236 0.00 0.00 4AKE +ATOM 2523 HG23 THR 4 163 -0.417 -4.134 4.356 0.00 0.00 4AKE +ATOM 2524 C THR 4 163 2.260 -3.833 7.413 0.00 0.00 4AKE +ATOM 2525 O THR 4 163 2.730 -2.753 7.059 0.00 0.00 4AKE +ATOM 2526 N VAL 4 164 1.857 -4.016 8.687 0.00 0.00 4AKE +ATOM 2527 HN VAL 4 164 1.473 -4.909 8.947 0.00 0.00 4AKE +ATOM 2528 CA VAL 4 164 2.010 -3.039 9.761 0.00 0.00 4AKE +ATOM 2529 HA VAL 4 164 1.555 -2.116 9.434 0.00 0.00 4AKE +ATOM 2530 CB VAL 4 164 1.329 -3.506 11.043 0.00 0.00 4AKE +ATOM 2531 HB VAL 4 164 1.767 -4.479 11.368 0.00 0.00 4AKE +ATOM 2532 CG1 VAL 4 164 1.485 -2.484 12.186 0.00 0.00 4AKE +ATOM 2533 HG11 VAL 4 164 1.091 -1.493 11.886 0.00 0.00 4AKE +ATOM 2534 HG12 VAL 4 164 2.546 -2.360 12.493 0.00 0.00 4AKE +ATOM 2535 HG13 VAL 4 164 0.921 -2.831 13.080 0.00 0.00 4AKE +ATOM 2536 CG2 VAL 4 164 -0.164 -3.704 10.759 0.00 0.00 4AKE +ATOM 2537 HG21 VAL 4 164 -0.349 -4.404 9.924 0.00 0.00 4AKE +ATOM 2538 HG22 VAL 4 164 -0.624 -2.736 10.492 0.00 0.00 4AKE +ATOM 2539 HG23 VAL 4 164 -0.666 -4.115 11.662 0.00 0.00 4AKE +ATOM 2540 C VAL 4 164 3.464 -2.710 10.068 0.00 0.00 4AKE +ATOM 2541 O VAL 4 164 3.823 -1.551 10.248 0.00 0.00 4AKE +ATOM 2542 N ARG 4 165 4.343 -3.725 10.108 0.00 0.00 4AKE +ATOM 2543 HN ARG 4 165 4.018 -4.669 10.011 0.00 0.00 4AKE +ATOM 2544 CA ARG 4 165 5.774 -3.558 10.294 0.00 0.00 4AKE +ATOM 2545 HA ARG 4 165 5.937 -2.996 11.204 0.00 0.00 4AKE +ATOM 2546 CB ARG 4 165 6.433 -4.942 10.443 0.00 0.00 4AKE +ATOM 2547 HB1 ARG 4 165 7.540 -4.871 10.341 0.00 0.00 4AKE +ATOM 2548 HB2 ARG 4 165 6.062 -5.620 9.642 0.00 0.00 4AKE +ATOM 2549 CG ARG 4 165 6.109 -5.529 11.823 0.00 0.00 4AKE +ATOM 2550 HG1 ARG 4 165 5.028 -5.372 12.045 0.00 0.00 4AKE +ATOM 2551 HG2 ARG 4 165 6.698 -4.955 12.575 0.00 0.00 4AKE +ATOM 2552 CD ARG 4 165 6.401 -7.018 11.949 0.00 0.00 4AKE +ATOM 2553 HD1 ARG 4 165 7.443 -7.269 11.647 0.00 0.00 4AKE +ATOM 2554 HD2 ARG 4 165 5.682 -7.619 11.341 0.00 0.00 4AKE +ATOM 2555 NE ARG 4 165 6.209 -7.294 13.402 0.00 0.00 4AKE +ATOM 2556 HE ARG 4 165 5.792 -6.612 13.983 0.00 0.00 4AKE +ATOM 2557 CZ ARG 4 165 6.382 -8.510 13.919 0.00 0.00 4AKE +ATOM 2558 NH1 ARG 4 165 6.750 -9.541 13.175 0.00 0.00 4AKE +ATOM 2559 HH11 ARG 4 165 6.778 -9.424 12.179 0.00 0.00 4AKE +ATOM 2560 HH12 ARG 4 165 6.159 -10.345 13.397 0.00 0.00 4AKE +ATOM 2561 NH2 ARG 4 165 6.036 -8.742 15.183 0.00 0.00 4AKE +ATOM 2562 HH21 ARG 4 165 5.863 -9.713 15.355 0.00 0.00 4AKE +ATOM 2563 HH22 ARG 4 165 5.527 -8.061 15.682 0.00 0.00 4AKE +ATOM 2564 C ARG 4 165 6.431 -2.751 9.193 0.00 0.00 4AKE +ATOM 2565 O ARG 4 165 7.201 -1.834 9.466 0.00 0.00 4AKE +ATOM 2566 N LYS 4 166 6.078 -3.012 7.922 0.00 0.00 4AKE +ATOM 2567 HN LYS 4 166 5.491 -3.799 7.724 0.00 0.00 4AKE +ATOM 2568 CA LYS 4 166 6.470 -2.179 6.794 0.00 0.00 4AKE +ATOM 2569 HA LYS 4 166 7.551 -2.156 6.761 0.00 0.00 4AKE +ATOM 2570 CB LYS 4 166 5.948 -2.796 5.470 0.00 0.00 4AKE +ATOM 2571 HB1 LYS 4 166 6.225 -2.137 4.615 0.00 0.00 4AKE +ATOM 2572 HB2 LYS 4 166 4.838 -2.849 5.507 0.00 0.00 4AKE +ATOM 2573 CG LYS 4 166 6.523 -4.204 5.228 0.00 0.00 4AKE +ATOM 2574 HG1 LYS 4 166 6.384 -4.816 6.147 0.00 0.00 4AKE +ATOM 2575 HG2 LYS 4 166 7.620 -4.128 5.062 0.00 0.00 4AKE +ATOM 2576 CD LYS 4 166 5.858 -4.959 4.068 0.00 0.00 4AKE +ATOM 2577 HD1 LYS 4 166 6.137 -4.455 3.116 0.00 0.00 4AKE +ATOM 2578 HD2 LYS 4 166 4.752 -4.871 4.180 0.00 0.00 4AKE +ATOM 2579 CE LYS 4 166 6.255 -6.438 4.066 0.00 0.00 4AKE +ATOM 2580 HE1 LYS 4 166 5.904 -6.939 4.996 0.00 0.00 4AKE +ATOM 2581 HE2 LYS 4 166 7.361 -6.541 3.999 0.00 0.00 4AKE +ATOM 2582 NZ LYS 4 166 5.649 -7.128 2.909 0.00 0.00 4AKE +ATOM 2583 HZ1 LYS 4 166 5.967 -6.668 2.035 0.00 0.00 4AKE +ATOM 2584 HZ2 LYS 4 166 4.612 -7.059 2.971 0.00 0.00 4AKE +ATOM 2585 HZ3 LYS 4 166 5.936 -8.129 2.913 0.00 0.00 4AKE +ATOM 2586 C LYS 4 166 6.024 -0.722 6.961 0.00 0.00 4AKE +ATOM 2587 O LYS 4 166 6.819 0.202 6.818 0.00 0.00 4AKE +ATOM 2588 N ARG 4 167 4.758 -0.489 7.373 0.00 0.00 4AKE +ATOM 2589 HN ARG 4 167 4.126 -1.256 7.460 0.00 0.00 4AKE +ATOM 2590 CA ARG 4 167 4.258 0.843 7.685 0.00 0.00 4AKE +ATOM 2591 HA ARG 4 167 4.378 1.441 6.790 0.00 0.00 4AKE +ATOM 2592 CB ARG 4 167 2.763 0.826 8.098 0.00 0.00 4AKE +ATOM 2593 HB1 ARG 4 167 2.483 1.858 8.406 0.00 0.00 4AKE +ATOM 2594 HB2 ARG 4 167 2.627 0.160 8.977 0.00 0.00 4AKE +ATOM 2595 CG ARG 4 167 1.821 0.406 6.962 0.00 0.00 4AKE +ATOM 2596 HG1 ARG 4 167 1.695 -0.695 6.945 0.00 0.00 4AKE +ATOM 2597 HG2 ARG 4 167 2.306 0.690 5.999 0.00 0.00 4AKE +ATOM 2598 CD ARG 4 167 0.461 1.092 7.008 0.00 0.00 4AKE +ATOM 2599 HD1 ARG 4 167 -0.084 0.960 6.043 0.00 0.00 4AKE +ATOM 2600 HD2 ARG 4 167 0.604 2.184 7.169 0.00 0.00 4AKE +ATOM 2601 NE ARG 4 167 -0.318 0.519 8.165 0.00 0.00 4AKE +ATOM 2602 HE ARG 4 167 -0.006 0.662 9.091 0.00 0.00 4AKE +ATOM 2603 CZ ARG 4 167 -1.208 -0.471 8.000 0.00 0.00 4AKE +ATOM 2604 NH1 ARG 4 167 -1.311 -1.113 6.859 0.00 0.00 4AKE +ATOM 2605 HH11 ARG 4 167 -0.778 -0.865 6.064 0.00 0.00 4AKE +ATOM 2606 HH12 ARG 4 167 -1.860 -1.960 6.816 0.00 0.00 4AKE +ATOM 2607 NH2 ARG 4 167 -2.010 -0.811 9.004 0.00 0.00 4AKE +ATOM 2608 HH21 ARG 4 167 -2.795 -1.436 8.779 0.00 0.00 4AKE +ATOM 2609 HH22 ARG 4 167 -1.608 -0.944 9.891 0.00 0.00 4AKE +ATOM 2610 C ARG 4 167 4.982 1.597 8.798 0.00 0.00 4AKE +ATOM 2611 O ARG 4 167 5.054 2.827 8.767 0.00 0.00 4AKE +ATOM 2612 N LEU 4 168 5.486 0.900 9.832 0.00 0.00 4AKE +ATOM 2613 HN LEU 4 168 5.365 -0.092 9.875 0.00 0.00 4AKE +ATOM 2614 CA LEU 4 168 6.280 1.509 10.888 0.00 0.00 4AKE +ATOM 2615 HA LEU 4 168 5.793 2.426 11.177 0.00 0.00 4AKE +ATOM 2616 CB LEU 4 168 6.392 0.599 12.139 0.00 0.00 4AKE +ATOM 2617 HB1 LEU 4 168 7.420 0.650 12.569 0.00 0.00 4AKE +ATOM 2618 HB2 LEU 4 168 6.213 -0.456 11.840 0.00 0.00 4AKE +ATOM 2619 CG LEU 4 168 5.434 0.971 13.294 0.00 0.00 4AKE +ATOM 2620 HG LEU 4 168 4.384 0.946 12.925 0.00 0.00 4AKE +ATOM 2621 CD1 LEU 4 168 5.591 -0.041 14.436 0.00 0.00 4AKE +ATOM 2622 HD11 LEU 4 168 6.650 -0.039 14.786 0.00 0.00 4AKE +ATOM 2623 HD12 LEU 4 168 5.316 -1.067 14.124 0.00 0.00 4AKE +ATOM 2624 HD13 LEU 4 168 4.977 0.256 15.310 0.00 0.00 4AKE +ATOM 2625 CD2 LEU 4 168 5.731 2.363 13.872 0.00 0.00 4AKE +ATOM 2626 HD21 LEU 4 168 5.692 3.171 13.119 0.00 0.00 4AKE +ATOM 2627 HD22 LEU 4 168 6.753 2.360 14.314 0.00 0.00 4AKE +ATOM 2628 HD23 LEU 4 168 5.043 2.604 14.708 0.00 0.00 4AKE +ATOM 2629 C LEU 4 168 7.655 1.934 10.384 0.00 0.00 4AKE +ATOM 2630 O LEU 4 168 8.093 3.056 10.615 0.00 0.00 4AKE +ATOM 2631 N VAL 4 169 8.359 1.083 9.613 0.00 0.00 4AKE +ATOM 2632 HN VAL 4 169 8.005 0.168 9.421 0.00 0.00 4AKE +ATOM 2633 CA VAL 4 169 9.649 1.440 9.022 0.00 0.00 4AKE +ATOM 2634 HA VAL 4 169 10.304 1.713 9.837 0.00 0.00 4AKE +ATOM 2635 CB VAL 4 169 10.286 0.258 8.296 0.00 0.00 4AKE +ATOM 2636 HB VAL 4 169 9.627 -0.062 7.455 0.00 0.00 4AKE +ATOM 2637 CG1 VAL 4 169 11.672 0.649 7.746 0.00 0.00 4AKE +ATOM 2638 HG11 VAL 4 169 12.306 1.069 8.556 0.00 0.00 4AKE +ATOM 2639 HG12 VAL 4 169 11.582 1.401 6.938 0.00 0.00 4AKE +ATOM 2640 HG13 VAL 4 169 12.183 -0.242 7.325 0.00 0.00 4AKE +ATOM 2641 CG2 VAL 4 169 10.463 -0.918 9.277 0.00 0.00 4AKE +ATOM 2642 HG21 VAL 4 169 9.495 -1.266 9.685 0.00 0.00 4AKE +ATOM 2643 HG22 VAL 4 169 11.109 -0.618 10.130 0.00 0.00 4AKE +ATOM 2644 HG23 VAL 4 169 10.942 -1.775 8.759 0.00 0.00 4AKE +ATOM 2645 C VAL 4 169 9.573 2.674 8.110 0.00 0.00 4AKE +ATOM 2646 O VAL 4 169 10.397 3.592 8.208 0.00 0.00 4AKE +ATOM 2647 N GLU 4 170 8.534 2.770 7.251 0.00 0.00 4AKE +ATOM 2648 HN GLU 4 170 7.922 1.987 7.116 0.00 0.00 4AKE +ATOM 2649 CA GLU 4 170 8.212 3.964 6.476 0.00 0.00 4AKE +ATOM 2650 HA GLU 4 170 9.058 4.199 5.844 0.00 0.00 4AKE +ATOM 2651 CB GLU 4 170 6.960 3.741 5.590 0.00 0.00 4AKE +ATOM 2652 HB1 GLU 4 170 6.713 4.680 5.043 0.00 0.00 4AKE +ATOM 2653 HB2 GLU 4 170 6.102 3.494 6.252 0.00 0.00 4AKE +ATOM 2654 CG GLU 4 170 7.085 2.597 4.550 0.00 0.00 4AKE +ATOM 2655 HG1 GLU 4 170 6.066 2.262 4.267 0.00 0.00 4AKE +ATOM 2656 HG2 GLU 4 170 7.623 1.727 4.972 0.00 0.00 4AKE +ATOM 2657 CD GLU 4 170 7.764 2.989 3.241 0.00 0.00 4AKE +ATOM 2658 OE1 GLU 4 170 7.084 3.664 2.421 0.00 0.00 4AKE +ATOM 2659 OE2 GLU 4 170 8.918 2.545 3.015 0.00 0.00 4AKE +ATOM 2660 C GLU 4 170 7.942 5.186 7.361 0.00 0.00 4AKE +ATOM 2661 O GLU 4 170 8.447 6.278 7.125 0.00 0.00 4AKE +ATOM 2662 N TYR 4 171 7.157 5.019 8.454 0.00 0.00 4AKE +ATOM 2663 HN TYR 4 171 6.780 4.111 8.636 0.00 0.00 4AKE +ATOM 2664 CA TYR 4 171 6.906 6.050 9.454 0.00 0.00 4AKE +ATOM 2665 HA TYR 4 171 6.411 6.864 8.945 0.00 0.00 4AKE +ATOM 2666 CB TYR 4 171 5.967 5.509 10.583 0.00 0.00 4AKE +ATOM 2667 HB1 TYR 4 171 6.436 4.638 11.084 0.00 0.00 4AKE +ATOM 2668 HB2 TYR 4 171 5.008 5.174 10.141 0.00 0.00 4AKE +ATOM 2669 CG TYR 4 171 5.690 6.546 11.640 0.00 0.00 4AKE +ATOM 2670 CD1 TYR 4 171 4.792 7.591 11.387 0.00 0.00 4AKE +ATOM 2671 HD1 TYR 4 171 4.249 7.611 10.455 0.00 0.00 4AKE +ATOM 2672 CE1 TYR 4 171 4.682 8.661 12.287 0.00 0.00 4AKE +ATOM 2673 HE1 TYR 4 171 4.029 9.493 12.074 0.00 0.00 4AKE +ATOM 2674 CZ TYR 4 171 5.449 8.676 13.455 0.00 0.00 4AKE +ATOM 2675 OH TYR 4 171 5.335 9.778 14.320 0.00 0.00 4AKE +ATOM 2676 HH TYR 4 171 6.005 9.686 15.010 0.00 0.00 4AKE +ATOM 2677 CD2 TYR 4 171 6.423 6.545 12.840 0.00 0.00 4AKE +ATOM 2678 HD2 TYR 4 171 7.126 5.744 13.044 0.00 0.00 4AKE +ATOM 2679 CE2 TYR 4 171 6.311 7.613 13.743 0.00 0.00 4AKE +ATOM 2680 HE2 TYR 4 171 6.907 7.610 14.645 0.00 0.00 4AKE +ATOM 2681 C TYR 4 171 8.193 6.637 10.040 0.00 0.00 4AKE +ATOM 2682 O TYR 4 171 8.368 7.857 10.062 0.00 0.00 4AKE +ATOM 2683 N HSD 4 172 9.124 5.791 10.508 0.00 0.00 4AKE +ATOM 2684 HN HSD 4 172 8.923 4.804 10.511 0.00 0.00 4AKE +ATOM 2685 CA HSD 4 172 10.395 6.217 11.077 0.00 0.00 4AKE +ATOM 2686 HA HSD 4 172 10.176 6.906 11.879 0.00 0.00 4AKE +ATOM 2687 CB HSD 4 172 11.176 5.027 11.659 0.00 0.00 4AKE +ATOM 2688 HB1 HSD 4 172 12.195 5.321 11.986 0.00 0.00 4AKE +ATOM 2689 HB2 HSD 4 172 11.264 4.227 10.889 0.00 0.00 4AKE +ATOM 2690 ND1 HSD 4 172 10.199 5.144 14.015 0.00 0.00 4AKE +ATOM 2691 HD1 HSD 4 172 10.599 6.005 14.321 0.00 0.00 4AKE +ATOM 2692 CG HSD 4 172 10.447 4.473 12.832 0.00 0.00 4AKE +ATOM 2693 CE1 HSD 4 172 9.374 4.353 14.747 0.00 0.00 4AKE +ATOM 2694 HE1 HSD 4 172 9.027 4.569 15.764 0.00 0.00 4AKE +ATOM 2695 NE2 HSD 4 172 9.074 3.256 14.092 0.00 0.00 4AKE +ATOM 2696 CD2 HSD 4 172 9.765 3.307 12.917 0.00 0.00 4AKE +ATOM 2697 HD2 HSD 4 172 9.723 2.460 12.248 0.00 0.00 4AKE +ATOM 2698 C HSD 4 172 11.307 6.966 10.129 0.00 0.00 4AKE +ATOM 2699 O HSD 4 172 11.916 7.960 10.510 0.00 0.00 4AKE +ATOM 2700 N GLN 4 173 11.423 6.523 8.866 0.00 0.00 4AKE +ATOM 2701 HN GLN 4 173 10.945 5.694 8.570 0.00 0.00 4AKE +ATOM 2702 CA GLN 4 173 12.229 7.224 7.883 0.00 0.00 4AKE +ATOM 2703 HA GLN 4 173 13.174 7.499 8.333 0.00 0.00 4AKE +ATOM 2704 CB GLN 4 173 12.496 6.310 6.662 0.00 0.00 4AKE +ATOM 2705 HB1 GLN 4 173 13.059 6.886 5.890 0.00 0.00 4AKE +ATOM 2706 HB2 GLN 4 173 11.522 6.009 6.215 0.00 0.00 4AKE +ATOM 2707 CG GLN 4 173 13.314 5.042 6.999 0.00 0.00 4AKE +ATOM 2708 HG1 GLN 4 173 12.833 4.454 7.807 0.00 0.00 4AKE +ATOM 2709 HG2 GLN 4 173 14.338 5.320 7.325 0.00 0.00 4AKE +ATOM 2710 CD GLN 4 173 13.452 4.154 5.761 0.00 0.00 4AKE +ATOM 2711 OE1 GLN 4 173 14.478 4.131 5.094 0.00 0.00 4AKE +ATOM 2712 NE2 GLN 4 173 12.371 3.400 5.451 0.00 0.00 4AKE +ATOM 2713 HE21 GLN 4 173 12.386 2.912 4.582 0.00 0.00 4AKE +ATOM 2714 HE22 GLN 4 173 11.567 3.419 6.034 0.00 0.00 4AKE +ATOM 2715 C GLN 4 173 11.577 8.518 7.397 0.00 0.00 4AKE +ATOM 2716 O GLN 4 173 12.190 9.584 7.374 0.00 0.00 4AKE +ATOM 2717 N MET 4 174 10.305 8.443 6.974 0.00 0.00 4AKE +ATOM 2718 HN MET 4 174 9.800 7.577 7.048 0.00 0.00 4AKE +ATOM 2719 CA MET 4 174 9.662 9.482 6.195 0.00 0.00 4AKE +ATOM 2720 HA MET 4 174 10.416 10.081 5.700 0.00 0.00 4AKE +ATOM 2721 CB MET 4 174 8.757 8.818 5.132 0.00 0.00 4AKE +ATOM 2722 HB1 MET 4 174 8.252 9.599 4.525 0.00 0.00 4AKE +ATOM 2723 HB2 MET 4 174 7.961 8.233 5.644 0.00 0.00 4AKE +ATOM 2724 CG MET 4 174 9.506 7.852 4.188 0.00 0.00 4AKE +ATOM 2725 HG1 MET 4 174 8.780 7.439 3.454 0.00 0.00 4AKE +ATOM 2726 HG2 MET 4 174 9.862 6.980 4.780 0.00 0.00 4AKE +ATOM 2727 SD MET 4 174 10.915 8.587 3.301 0.00 0.00 4AKE +ATOM 2728 CE MET 4 174 9.959 9.846 2.408 0.00 0.00 4AKE +ATOM 2729 HE1 MET 4 174 9.636 10.662 3.087 0.00 0.00 4AKE +ATOM 2730 HE2 MET 4 174 9.052 9.399 1.946 0.00 0.00 4AKE +ATOM 2731 HE3 MET 4 174 10.566 10.299 1.597 0.00 0.00 4AKE +ATOM 2732 C MET 4 174 8.811 10.441 7.007 0.00 0.00 4AKE +ATOM 2733 O MET 4 174 8.826 11.653 6.799 0.00 0.00 4AKE +ATOM 2734 N THR 4 175 7.998 9.918 7.943 0.00 0.00 4AKE +ATOM 2735 HN THR 4 175 8.043 8.937 8.132 0.00 0.00 4AKE +ATOM 2736 CA THR 4 175 6.988 10.709 8.646 0.00 0.00 4AKE +ATOM 2737 HA THR 4 175 6.700 11.538 8.016 0.00 0.00 4AKE +ATOM 2738 CB THR 4 175 5.725 9.920 8.972 0.00 0.00 4AKE +ATOM 2739 HB THR 4 175 5.956 9.178 9.768 0.00 0.00 4AKE +ATOM 2740 OG1 THR 4 175 5.245 9.219 7.833 0.00 0.00 4AKE +ATOM 2741 HG1 THR 4 175 5.402 9.836 7.093 0.00 0.00 4AKE +ATOM 2742 CG2 THR 4 175 4.573 10.840 9.397 0.00 0.00 4AKE +ATOM 2743 HG21 THR 4 175 4.355 11.573 8.591 0.00 0.00 4AKE +ATOM 2744 HG22 THR 4 175 4.825 11.405 10.318 0.00 0.00 4AKE +ATOM 2745 HG23 THR 4 175 3.659 10.244 9.589 0.00 0.00 4AKE +ATOM 2746 C THR 4 175 7.516 11.323 9.926 0.00 0.00 4AKE +ATOM 2747 O THR 4 175 7.211 12.466 10.248 0.00 0.00 4AKE +ATOM 2748 N ALA 4 176 8.352 10.591 10.690 0.00 0.00 4AKE +ATOM 2749 HN ALA 4 176 8.563 9.644 10.427 0.00 0.00 4AKE +ATOM 2750 CA ALA 4 176 8.993 11.060 11.912 0.00 0.00 4AKE +ATOM 2751 HA ALA 4 176 8.205 11.152 12.648 0.00 0.00 4AKE +ATOM 2752 CB ALA 4 176 9.976 9.990 12.429 0.00 0.00 4AKE +ATOM 2753 HB1 ALA 4 176 10.813 9.838 11.715 0.00 0.00 4AKE +ATOM 2754 HB2 ALA 4 176 9.451 9.020 12.554 0.00 0.00 4AKE +ATOM 2755 HB3 ALA 4 176 10.403 10.286 13.411 0.00 0.00 4AKE +ATOM 2756 C ALA 4 176 9.670 12.445 11.880 0.00 0.00 4AKE +ATOM 2757 O ALA 4 176 9.532 13.166 12.873 0.00 0.00 4AKE +ATOM 2758 N PRO 4 177 10.356 12.937 10.834 0.00 0.00 4AKE +ATOM 2759 CD PRO 4 177 10.892 12.136 9.725 0.00 0.00 4AKE +ATOM 2760 HD1 PRO 4 177 10.142 12.133 8.904 0.00 0.00 4AKE +ATOM 2761 HD2 PRO 4 177 11.135 11.090 10.014 0.00 0.00 4AKE +ATOM 2762 CA PRO 4 177 10.918 14.289 10.838 0.00 0.00 4AKE +ATOM 2763 HA PRO 4 177 11.539 14.380 11.718 0.00 0.00 4AKE +ATOM 2764 CB PRO 4 177 11.725 14.345 9.527 0.00 0.00 4AKE +ATOM 2765 HB1 PRO 4 177 12.595 15.029 9.602 0.00 0.00 4AKE +ATOM 2766 HB2 PRO 4 177 11.075 14.670 8.683 0.00 0.00 4AKE +ATOM 2767 CG PRO 4 177 12.136 12.894 9.280 0.00 0.00 4AKE +ATOM 2768 HG1 PRO 4 177 12.396 12.685 8.221 0.00 0.00 4AKE +ATOM 2769 HG2 PRO 4 177 12.994 12.614 9.931 0.00 0.00 4AKE +ATOM 2770 C PRO 4 177 9.888 15.415 10.902 0.00 0.00 4AKE +ATOM 2771 O PRO 4 177 10.270 16.559 11.146 0.00 0.00 4AKE +ATOM 2772 N LEU 4 178 8.579 15.137 10.722 0.00 0.00 4AKE +ATOM 2773 HN LEU 4 178 8.283 14.205 10.506 0.00 0.00 4AKE +ATOM 2774 CA LEU 4 178 7.527 16.135 10.836 0.00 0.00 4AKE +ATOM 2775 HA LEU 4 178 7.834 16.994 10.263 0.00 0.00 4AKE +ATOM 2776 CB LEU 4 178 6.184 15.619 10.273 0.00 0.00 4AKE +ATOM 2777 HB1 LEU 4 178 5.366 16.318 10.564 0.00 0.00 4AKE +ATOM 2778 HB2 LEU 4 178 5.955 14.630 10.725 0.00 0.00 4AKE +ATOM 2779 CG LEU 4 178 6.143 15.498 8.738 0.00 0.00 4AKE +ATOM 2780 HG LEU 4 178 6.932 14.780 8.407 0.00 0.00 4AKE +ATOM 2781 CD1 LEU 4 178 4.782 14.951 8.297 0.00 0.00 4AKE +ATOM 2782 HD11 LEU 4 178 3.965 15.620 8.644 0.00 0.00 4AKE +ATOM 2783 HD12 LEU 4 178 4.610 13.938 8.715 0.00 0.00 4AKE +ATOM 2784 HD13 LEU 4 178 4.731 14.896 7.190 0.00 0.00 4AKE +ATOM 2785 CD2 LEU 4 178 6.394 16.847 8.048 0.00 0.00 4AKE +ATOM 2786 HD21 LEU 4 178 7.441 17.186 8.184 0.00 0.00 4AKE +ATOM 2787 HD22 LEU 4 178 5.715 17.627 8.452 0.00 0.00 4AKE +ATOM 2788 HD23 LEU 4 178 6.208 16.762 6.956 0.00 0.00 4AKE +ATOM 2789 C LEU 4 178 7.310 16.651 12.253 0.00 0.00 4AKE +ATOM 2790 O LEU 4 178 6.853 17.774 12.453 0.00 0.00 4AKE +ATOM 2791 N ILE 4 179 7.686 15.872 13.282 0.00 0.00 4AKE +ATOM 2792 HN ILE 4 179 8.035 14.952 13.110 0.00 0.00 4AKE +ATOM 2793 CA ILE 4 179 7.667 16.290 14.682 0.00 0.00 4AKE +ATOM 2794 HA ILE 4 179 6.666 16.612 14.943 0.00 0.00 4AKE +ATOM 2795 CB ILE 4 179 8.064 15.111 15.567 0.00 0.00 4AKE +ATOM 2796 HB ILE 4 179 9.019 14.680 15.187 0.00 0.00 4AKE +ATOM 2797 CG2 ILE 4 179 8.277 15.553 17.034 0.00 0.00 4AKE +ATOM 2798 HG21 ILE 4 179 7.360 16.035 17.434 0.00 0.00 4AKE +ATOM 2799 HG22 ILE 4 179 9.120 16.263 17.147 0.00 0.00 4AKE +ATOM 2800 HG23 ILE 4 179 8.487 14.674 17.680 0.00 0.00 4AKE +ATOM 2801 CG1 ILE 4 179 6.977 14.012 15.471 0.00 0.00 4AKE +ATOM 2802 HG11 ILE 4 179 6.669 13.863 14.414 0.00 0.00 4AKE +ATOM 2803 HG12 ILE 4 179 6.078 14.357 16.034 0.00 0.00 4AKE +ATOM 2804 CD ILE 4 179 7.433 12.659 16.026 0.00 0.00 4AKE +ATOM 2805 HD1 ILE 4 179 7.598 12.725 17.124 0.00 0.00 4AKE +ATOM 2806 HD2 ILE 4 179 8.376 12.334 15.539 0.00 0.00 4AKE +ATOM 2807 HD3 ILE 4 179 6.652 11.889 15.851 0.00 0.00 4AKE +ATOM 2808 C ILE 4 179 8.588 17.486 14.900 0.00 0.00 4AKE +ATOM 2809 O ILE 4 179 8.201 18.534 15.417 0.00 0.00 4AKE +ATOM 2810 N GLY 4 180 9.845 17.379 14.415 0.00 0.00 4AKE +ATOM 2811 HN GLY 4 180 10.113 16.518 13.994 0.00 0.00 4AKE +ATOM 2812 CA GLY 4 180 10.820 18.467 14.443 0.00 0.00 4AKE +ATOM 2813 HA1 GLY 4 180 11.757 18.081 14.075 0.00 0.00 4AKE +ATOM 2814 HA2 GLY 4 180 10.884 18.840 15.456 0.00 0.00 4AKE +ATOM 2815 C GLY 4 180 10.452 19.638 13.569 0.00 0.00 4AKE +ATOM 2816 O GLY 4 180 10.731 20.782 13.907 0.00 0.00 4AKE +ATOM 2817 N TYR 4 181 9.792 19.382 12.425 0.00 0.00 4AKE +ATOM 2818 HN TYR 4 181 9.639 18.432 12.159 0.00 0.00 4AKE +ATOM 2819 CA TYR 4 181 9.228 20.393 11.540 0.00 0.00 4AKE +ATOM 2820 HA TYR 4 181 10.032 21.035 11.207 0.00 0.00 4AKE +ATOM 2821 CB TYR 4 181 8.591 19.666 10.320 0.00 0.00 4AKE +ATOM 2822 HB1 TYR 4 181 7.671 19.130 10.625 0.00 0.00 4AKE +ATOM 2823 HB2 TYR 4 181 9.311 18.908 9.940 0.00 0.00 4AKE +ATOM 2824 CG TYR 4 181 8.210 20.549 9.165 0.00 0.00 4AKE +ATOM 2825 CD1 TYR 4 181 7.025 21.306 9.205 0.00 0.00 4AKE +ATOM 2826 HD1 TYR 4 181 6.413 21.311 10.094 0.00 0.00 4AKE +ATOM 2827 CE1 TYR 4 181 6.602 22.024 8.081 0.00 0.00 4AKE +ATOM 2828 HE1 TYR 4 181 5.686 22.593 8.107 0.00 0.00 4AKE +ATOM 2829 CZ TYR 4 181 7.341 21.962 6.898 0.00 0.00 4AKE +ATOM 2830 OH TYR 4 181 6.847 22.602 5.756 0.00 0.00 4AKE +ATOM 2831 HH TYR 4 181 7.460 22.409 4.995 0.00 0.00 4AKE +ATOM 2832 CD2 TYR 4 181 8.964 20.531 7.978 0.00 0.00 4AKE +ATOM 2833 HD2 TYR 4 181 9.865 19.942 7.919 0.00 0.00 4AKE +ATOM 2834 CE2 TYR 4 181 8.525 21.226 6.843 0.00 0.00 4AKE +ATOM 2835 HE2 TYR 4 181 9.081 21.177 5.914 0.00 0.00 4AKE +ATOM 2836 C TYR 4 181 8.206 21.282 12.255 0.00 0.00 4AKE +ATOM 2837 O TYR 4 181 8.353 22.498 12.333 0.00 0.00 4AKE +ATOM 2838 N TYR 4 182 7.141 20.695 12.827 0.00 0.00 4AKE +ATOM 2839 HN TYR 4 182 7.021 19.700 12.781 0.00 0.00 4AKE +ATOM 2840 CA TYR 4 182 6.076 21.463 13.448 0.00 0.00 4AKE +ATOM 2841 HA TYR 4 182 5.922 22.360 12.862 0.00 0.00 4AKE +ATOM 2842 CB TYR 4 182 4.769 20.654 13.494 0.00 0.00 4AKE +ATOM 2843 HB1 TYR 4 182 4.012 21.152 14.134 0.00 0.00 4AKE +ATOM 2844 HB2 TYR 4 182 4.966 19.631 13.877 0.00 0.00 4AKE +ATOM 2845 CG TYR 4 182 4.207 20.569 12.111 0.00 0.00 4AKE +ATOM 2846 CD1 TYR 4 182 3.766 21.736 11.464 0.00 0.00 4AKE +ATOM 2847 HD1 TYR 4 182 3.787 22.683 11.985 0.00 0.00 4AKE +ATOM 2848 CE1 TYR 4 182 3.338 21.689 10.133 0.00 0.00 4AKE +ATOM 2849 HE1 TYR 4 182 3.026 22.594 9.635 0.00 0.00 4AKE +ATOM 2850 CZ TYR 4 182 3.330 20.470 9.453 0.00 0.00 4AKE +ATOM 2851 OH TYR 4 182 2.933 20.436 8.110 0.00 0.00 4AKE +ATOM 2852 HH TYR 4 182 3.043 21.316 7.743 0.00 0.00 4AKE +ATOM 2853 CD2 TYR 4 182 4.166 19.346 11.428 0.00 0.00 4AKE +ATOM 2854 HD2 TYR 4 182 4.499 18.446 11.923 0.00 0.00 4AKE +ATOM 2855 CE2 TYR 4 182 3.729 19.294 10.098 0.00 0.00 4AKE +ATOM 2856 HE2 TYR 4 182 3.727 18.357 9.563 0.00 0.00 4AKE +ATOM 2857 C TYR 4 182 6.394 21.986 14.832 0.00 0.00 4AKE +ATOM 2858 O TYR 4 182 5.824 22.993 15.251 0.00 0.00 4AKE +ATOM 2859 N SER 4 183 7.357 21.375 15.550 0.00 0.00 4AKE +ATOM 2860 HN SER 4 183 7.720 20.488 15.262 0.00 0.00 4AKE +ATOM 2861 CA SER 4 183 7.970 21.985 16.732 0.00 0.00 4AKE +ATOM 2862 HA SER 4 183 7.196 22.184 17.460 0.00 0.00 4AKE +ATOM 2863 CB SER 4 183 9.055 21.094 17.388 0.00 0.00 4AKE +ATOM 2864 HB1 SER 4 183 9.498 21.623 18.265 0.00 0.00 4AKE +ATOM 2865 HB2 SER 4 183 9.875 20.881 16.668 0.00 0.00 4AKE +ATOM 2866 OG SER 4 183 8.485 19.865 17.842 0.00 0.00 4AKE +ATOM 2867 HG1 SER 4 183 8.254 19.337 17.058 0.00 0.00 4AKE +ATOM 2868 C SER 4 183 8.604 23.318 16.375 0.00 0.00 4AKE +ATOM 2869 O SER 4 183 8.362 24.335 17.011 0.00 0.00 4AKE +ATOM 2870 N LYS 4 184 9.345 23.349 15.249 0.00 0.00 4AKE +ATOM 2871 HN LYS 4 184 9.522 22.506 14.747 0.00 0.00 4AKE +ATOM 2872 CA LYS 4 184 9.942 24.549 14.699 0.00 0.00 4AKE +ATOM 2873 HA LYS 4 184 10.567 24.968 15.479 0.00 0.00 4AKE +ATOM 2874 CB LYS 4 184 10.818 24.163 13.487 0.00 0.00 4AKE +ATOM 2875 HB1 LYS 4 184 10.268 24.315 12.531 0.00 0.00 4AKE +ATOM 2876 HB2 LYS 4 184 11.053 23.079 13.548 0.00 0.00 4AKE +ATOM 2877 CG LYS 4 184 12.135 24.928 13.492 0.00 0.00 4AKE +ATOM 2878 HG1 LYS 4 184 12.637 24.709 14.467 0.00 0.00 4AKE +ATOM 2879 HG2 LYS 4 184 11.893 26.016 13.465 0.00 0.00 4AKE +ATOM 2880 CD LYS 4 184 13.033 24.537 12.314 0.00 0.00 4AKE +ATOM 2881 HD1 LYS 4 184 12.404 24.470 11.394 0.00 0.00 4AKE +ATOM 2882 HD2 LYS 4 184 13.452 23.520 12.492 0.00 0.00 4AKE +ATOM 2883 CE LYS 4 184 14.137 25.561 12.081 0.00 0.00 4AKE +ATOM 2884 HE1 LYS 4 184 13.687 26.525 11.751 0.00 0.00 4AKE +ATOM 2885 HE2 LYS 4 184 14.859 25.212 11.313 0.00 0.00 4AKE +ATOM 2886 NZ LYS 4 184 14.840 25.791 13.362 0.00 0.00 4AKE +ATOM 2887 HZ1 LYS 4 184 15.300 24.914 13.677 0.00 0.00 4AKE +ATOM 2888 HZ2 LYS 4 184 14.132 26.047 14.089 0.00 0.00 4AKE +ATOM 2889 HZ3 LYS 4 184 15.536 26.555 13.280 0.00 0.00 4AKE +ATOM 2890 C LYS 4 184 8.954 25.640 14.279 0.00 0.00 4AKE +ATOM 2891 O LYS 4 184 9.190 26.832 14.475 0.00 0.00 4AKE +ATOM 2892 N GLU 4 185 7.801 25.259 13.691 0.00 0.00 4AKE +ATOM 2893 HN GLU 4 185 7.676 24.303 13.433 0.00 0.00 4AKE +ATOM 2894 CA GLU 4 185 6.715 26.185 13.398 0.00 0.00 4AKE +ATOM 2895 HA GLU 4 185 7.123 27.019 12.842 0.00 0.00 4AKE +ATOM 2896 CB GLU 4 185 5.590 25.526 12.555 0.00 0.00 4AKE +ATOM 2897 HB1 GLU 4 185 4.786 26.277 12.372 0.00 0.00 4AKE +ATOM 2898 HB2 GLU 4 185 5.146 24.698 13.152 0.00 0.00 4AKE +ATOM 2899 CG GLU 4 185 6.023 24.946 11.181 0.00 0.00 4AKE +ATOM 2900 HG1 GLU 4 185 5.157 24.421 10.726 0.00 0.00 4AKE +ATOM 2901 HG2 GLU 4 185 6.838 24.206 11.315 0.00 0.00 4AKE +ATOM 2902 CD GLU 4 185 6.494 25.967 10.158 0.00 0.00 4AKE +ATOM 2903 OE1 GLU 4 185 5.721 26.882 9.763 0.00 0.00 4AKE +ATOM 2904 OE2 GLU 4 185 7.624 25.808 9.627 0.00 0.00 4AKE +ATOM 2905 C GLU 4 185 6.085 26.762 14.669 0.00 0.00 4AKE +ATOM 2906 O GLU 4 185 5.751 27.940 14.732 0.00 0.00 4AKE +ATOM 2907 N ALA 4 186 5.925 25.944 15.731 0.00 0.00 4AKE +ATOM 2908 HN ALA 4 186 6.180 24.978 15.667 0.00 0.00 4AKE +ATOM 2909 CA ALA 4 186 5.420 26.382 17.021 0.00 0.00 4AKE +ATOM 2910 HA ALA 4 186 4.529 26.968 16.848 0.00 0.00 4AKE +ATOM 2911 CB ALA 4 186 5.049 25.155 17.874 0.00 0.00 4AKE +ATOM 2912 HB1 ALA 4 186 5.948 24.532 18.075 0.00 0.00 4AKE +ATOM 2913 HB2 ALA 4 186 4.308 24.538 17.326 0.00 0.00 4AKE +ATOM 2914 HB3 ALA 4 186 4.608 25.473 18.842 0.00 0.00 4AKE +ATOM 2915 C ALA 4 186 6.381 27.288 17.788 0.00 0.00 4AKE +ATOM 2916 O ALA 4 186 5.950 28.241 18.436 0.00 0.00 4AKE +ATOM 2917 N GLU 4 187 7.701 27.031 17.695 0.00 0.00 4AKE +ATOM 2918 HN GLU 4 187 8.006 26.167 17.283 0.00 0.00 4AKE +ATOM 2919 CA GLU 4 187 8.775 27.911 18.141 0.00 0.00 4AKE +ATOM 2920 HA GLU 4 187 8.665 28.087 19.201 0.00 0.00 4AKE +ATOM 2921 CB GLU 4 187 10.149 27.258 17.839 0.00 0.00 4AKE +ATOM 2922 HB1 GLU 4 187 10.952 28.028 17.795 0.00 0.00 4AKE +ATOM 2923 HB2 GLU 4 187 10.089 26.782 16.837 0.00 0.00 4AKE +ATOM 2924 CG GLU 4 187 10.618 26.192 18.859 0.00 0.00 4AKE +ATOM 2925 HG1 GLU 4 187 9.792 25.492 19.100 0.00 0.00 4AKE +ATOM 2926 HG2 GLU 4 187 10.946 26.679 19.798 0.00 0.00 4AKE +ATOM 2927 CD GLU 4 187 11.783 25.365 18.306 0.00 0.00 4AKE +ATOM 2928 OE1 GLU 4 187 12.611 25.906 17.517 0.00 0.00 4AKE +ATOM 2929 OE2 GLU 4 187 11.842 24.155 18.639 0.00 0.00 4AKE +ATOM 2930 C GLU 4 187 8.745 29.281 17.463 0.00 0.00 4AKE +ATOM 2931 O GLU 4 187 8.930 30.315 18.101 0.00 0.00 4AKE +ATOM 2932 N ALA 4 188 8.496 29.322 16.138 0.00 0.00 4AKE +ATOM 2933 HN ALA 4 188 8.433 28.467 15.624 0.00 0.00 4AKE +ATOM 2934 CA ALA 4 188 8.306 30.558 15.400 0.00 0.00 4AKE +ATOM 2935 HA ALA 4 188 9.114 31.231 15.651 0.00 0.00 4AKE +ATOM 2936 CB ALA 4 188 8.336 30.253 13.887 0.00 0.00 4AKE +ATOM 2937 HB1 ALA 4 188 7.504 29.574 13.608 0.00 0.00 4AKE +ATOM 2938 HB2 ALA 4 188 9.294 29.760 13.621 0.00 0.00 4AKE +ATOM 2939 HB3 ALA 4 188 8.237 31.191 13.299 0.00 0.00 4AKE +ATOM 2940 C ALA 4 188 7.008 31.286 15.760 0.00 0.00 4AKE +ATOM 2941 O ALA 4 188 6.953 32.515 15.798 0.00 0.00 4AKE +ATOM 2942 N GLY 4 189 5.936 30.521 16.045 0.00 0.00 4AKE +ATOM 2943 HN GLY 4 189 6.053 29.528 16.010 0.00 0.00 4AKE +ATOM 2944 CA GLY 4 189 4.651 31.042 16.503 0.00 0.00 4AKE +ATOM 2945 HA1 GLY 4 189 4.709 32.114 16.626 0.00 0.00 4AKE +ATOM 2946 HA2 GLY 4 189 4.413 30.528 17.422 0.00 0.00 4AKE +ATOM 2947 C GLY 4 189 3.527 30.778 15.545 0.00 0.00 4AKE +ATOM 2948 O GLY 4 189 2.392 31.194 15.769 0.00 0.00 4AKE +ATOM 2949 N ASN 4 190 3.799 30.054 14.449 0.00 0.00 4AKE +ATOM 2950 HN ASN 4 190 4.730 29.705 14.335 0.00 0.00 4AKE +ATOM 2951 CA ASN 4 190 2.871 29.832 13.353 0.00 0.00 4AKE +ATOM 2952 HA ASN 4 190 2.205 30.684 13.276 0.00 0.00 4AKE +ATOM 2953 CB ASN 4 190 3.630 29.630 12.011 0.00 0.00 4AKE +ATOM 2954 HB1 ASN 4 190 2.921 29.305 11.220 0.00 0.00 4AKE +ATOM 2955 HB2 ASN 4 190 4.409 28.848 12.128 0.00 0.00 4AKE +ATOM 2956 CG ASN 4 190 4.316 30.919 11.566 0.00 0.00 4AKE +ATOM 2957 OD1 ASN 4 190 5.115 31.539 12.246 0.00 0.00 4AKE +ATOM 2958 ND2 ASN 4 190 4.006 31.347 10.314 0.00 0.00 4AKE +ATOM 2959 HD21 ASN 4 190 4.436 32.203 10.042 0.00 0.00 4AKE +ATOM 2960 HD22 ASN 4 190 3.372 30.829 9.756 0.00 0.00 4AKE +ATOM 2961 C ASN 4 190 1.974 28.619 13.571 0.00 0.00 4AKE +ATOM 2962 O ASN 4 190 1.207 28.238 12.692 0.00 0.00 4AKE +ATOM 2963 N THR 4 191 2.047 27.980 14.753 0.00 0.00 4AKE +ATOM 2964 HN THR 4 191 2.664 28.316 15.461 0.00 0.00 4AKE +ATOM 2965 CA THR 4 191 1.127 26.918 15.125 0.00 0.00 4AKE +ATOM 2966 HA THR 4 191 0.127 27.286 14.937 0.00 0.00 4AKE +ATOM 2967 CB THR 4 191 1.324 25.611 14.352 0.00 0.00 4AKE +ATOM 2968 HB THR 4 191 1.561 25.867 13.292 0.00 0.00 4AKE +ATOM 2969 OG1 THR 4 191 0.127 24.849 14.354 0.00 0.00 4AKE +ATOM 2970 HG1 THR 4 191 -0.499 25.379 13.826 0.00 0.00 4AKE +ATOM 2971 CG2 THR 4 191 2.470 24.736 14.894 0.00 0.00 4AKE +ATOM 2972 HG21 THR 4 191 2.206 24.285 15.873 0.00 0.00 4AKE +ATOM 2973 HG22 THR 4 191 3.392 25.339 15.015 0.00 0.00 4AKE +ATOM 2974 HG23 THR 4 191 2.683 23.906 14.190 0.00 0.00 4AKE +ATOM 2975 C THR 4 191 1.232 26.672 16.614 0.00 0.00 4AKE +ATOM 2976 O THR 4 191 2.092 27.223 17.294 0.00 0.00 4AKE +ATOM 2977 N LYS 4 192 0.355 25.830 17.184 0.00 0.00 4AKE +ATOM 2978 HN LYS 4 192 -0.396 25.455 16.635 0.00 0.00 4AKE +ATOM 2979 CA LYS 4 192 0.450 25.396 18.558 0.00 0.00 4AKE +ATOM 2980 HA LYS 4 192 1.297 25.872 19.033 0.00 0.00 4AKE +ATOM 2981 CB LYS 4 192 -0.832 25.790 19.317 0.00 0.00 4AKE +ATOM 2982 HB1 LYS 4 192 -1.663 25.088 19.084 0.00 0.00 4AKE +ATOM 2983 HB2 LYS 4 192 -1.142 26.774 18.892 0.00 0.00 4AKE +ATOM 2984 CG LYS 4 192 -0.655 25.963 20.831 0.00 0.00 4AKE +ATOM 2985 HG1 LYS 4 192 0.392 26.286 21.038 0.00 0.00 4AKE +ATOM 2986 HG2 LYS 4 192 -0.823 24.989 21.344 0.00 0.00 4AKE +ATOM 2987 CD LYS 4 192 -1.622 27.046 21.330 0.00 0.00 4AKE +ATOM 2988 HD1 LYS 4 192 -2.662 26.710 21.107 0.00 0.00 4AKE +ATOM 2989 HD2 LYS 4 192 -1.423 27.954 20.709 0.00 0.00 4AKE +ATOM 2990 CE LYS 4 192 -1.476 27.396 22.806 0.00 0.00 4AKE +ATOM 2991 HE1 LYS 4 192 -0.425 27.681 23.039 0.00 0.00 4AKE +ATOM 2992 HE2 LYS 4 192 -1.777 26.542 23.451 0.00 0.00 4AKE +ATOM 2993 NZ LYS 4 192 -2.351 28.551 23.102 0.00 0.00 4AKE +ATOM 2994 HZ1 LYS 4 192 -3.335 28.298 22.867 0.00 0.00 4AKE +ATOM 2995 HZ2 LYS 4 192 -2.062 29.354 22.505 0.00 0.00 4AKE +ATOM 2996 HZ3 LYS 4 192 -2.285 28.816 24.104 0.00 0.00 4AKE +ATOM 2997 C LYS 4 192 0.682 23.900 18.612 0.00 0.00 4AKE +ATOM 2998 O LYS 4 192 -0.128 23.102 18.150 0.00 0.00 4AKE +ATOM 2999 N TYR 4 193 1.823 23.466 19.171 0.00 0.00 4AKE +ATOM 3000 HN TYR 4 193 2.484 24.089 19.572 0.00 0.00 4AKE +ATOM 3001 CA TYR 4 193 2.171 22.061 19.220 0.00 0.00 4AKE +ATOM 3002 HA TYR 4 193 1.633 21.524 18.449 0.00 0.00 4AKE +ATOM 3003 CB TYR 4 193 3.696 21.899 18.987 0.00 0.00 4AKE +ATOM 3004 HB1 TYR 4 193 4.287 22.141 19.896 0.00 0.00 4AKE +ATOM 3005 HB2 TYR 4 193 4.013 22.589 18.178 0.00 0.00 4AKE +ATOM 3006 CG TYR 4 193 4.038 20.514 18.526 0.00 0.00 4AKE +ATOM 3007 CD1 TYR 4 193 4.312 19.485 19.442 0.00 0.00 4AKE +ATOM 3008 HD1 TYR 4 193 4.290 19.685 20.502 0.00 0.00 4AKE +ATOM 3009 CE1 TYR 4 193 4.614 18.194 18.984 0.00 0.00 4AKE +ATOM 3010 HE1 TYR 4 193 4.824 17.404 19.690 0.00 0.00 4AKE +ATOM 3011 CZ TYR 4 193 4.647 17.933 17.609 0.00 0.00 4AKE +ATOM 3012 OH TYR 4 193 4.943 16.659 17.103 0.00 0.00 4AKE +ATOM 3013 HH TYR 4 193 5.143 16.077 17.882 0.00 0.00 4AKE +ATOM 3014 CD2 TYR 4 193 4.078 20.237 17.152 0.00 0.00 4AKE +ATOM 3015 HD2 TYR 4 193 3.878 21.027 16.444 0.00 0.00 4AKE +ATOM 3016 CE2 TYR 4 193 4.377 18.948 16.698 0.00 0.00 4AKE +ATOM 3017 HE2 TYR 4 193 4.402 18.715 15.648 0.00 0.00 4AKE +ATOM 3018 C TYR 4 193 1.769 21.476 20.563 0.00 0.00 4AKE +ATOM 3019 O TYR 4 193 2.018 22.067 21.613 0.00 0.00 4AKE +ATOM 3020 N ALA 4 194 1.133 20.295 20.568 0.00 0.00 4AKE +ATOM 3021 HN ALA 4 194 0.863 19.842 19.712 0.00 0.00 4AKE +ATOM 3022 CA ALA 4 194 0.919 19.568 21.793 0.00 0.00 4AKE +ATOM 3023 HA ALA 4 194 1.710 19.813 22.492 0.00 0.00 4AKE +ATOM 3024 CB ALA 4 194 -0.440 19.899 22.436 0.00 0.00 4AKE +ATOM 3025 HB1 ALA 4 194 -1.269 19.619 21.755 0.00 0.00 4AKE +ATOM 3026 HB2 ALA 4 194 -0.503 20.989 22.636 0.00 0.00 4AKE +ATOM 3027 HB3 ALA 4 194 -0.570 19.356 23.396 0.00 0.00 4AKE +ATOM 3028 C ALA 4 194 1.035 18.082 21.541 0.00 0.00 4AKE +ATOM 3029 O ALA 4 194 0.714 17.565 20.476 0.00 0.00 4AKE +ATOM 3030 N LYS 4 195 1.525 17.362 22.553 0.00 0.00 4AKE +ATOM 3031 HN LYS 4 195 1.748 17.783 23.423 0.00 0.00 4AKE +ATOM 3032 CA LYS 4 195 1.741 15.943 22.502 0.00 0.00 4AKE +ATOM 3033 HA LYS 4 195 1.490 15.537 21.533 0.00 0.00 4AKE +ATOM 3034 CB LYS 4 195 3.222 15.694 22.832 0.00 0.00 4AKE +ATOM 3035 HB1 LYS 4 195 3.439 16.112 23.840 0.00 0.00 4AKE +ATOM 3036 HB2 LYS 4 195 3.840 16.254 22.091 0.00 0.00 4AKE +ATOM 3037 CG LYS 4 195 3.684 14.242 22.795 0.00 0.00 4AKE +ATOM 3038 HG1 LYS 4 195 3.641 13.852 21.749 0.00 0.00 4AKE +ATOM 3039 HG2 LYS 4 195 3.025 13.591 23.415 0.00 0.00 4AKE +ATOM 3040 CD LYS 4 195 5.128 14.162 23.309 0.00 0.00 4AKE +ATOM 3041 HD1 LYS 4 195 5.140 14.529 24.359 0.00 0.00 4AKE +ATOM 3042 HD2 LYS 4 195 5.767 14.820 22.678 0.00 0.00 4AKE +ATOM 3043 CE LYS 4 195 5.625 12.732 23.237 0.00 0.00 4AKE +ATOM 3044 HE1 LYS 4 195 5.689 12.368 22.187 0.00 0.00 4AKE +ATOM 3045 HE2 LYS 4 195 4.898 12.115 23.809 0.00 0.00 4AKE +ATOM 3046 NZ LYS 4 195 6.935 12.535 23.869 0.00 0.00 4AKE +ATOM 3047 HZ1 LYS 4 195 6.874 12.793 24.870 0.00 0.00 4AKE +ATOM 3048 HZ2 LYS 4 195 7.642 13.094 23.356 0.00 0.00 4AKE +ATOM 3049 HZ3 LYS 4 195 7.120 11.505 23.783 0.00 0.00 4AKE +ATOM 3050 C LYS 4 195 0.843 15.305 23.536 0.00 0.00 4AKE +ATOM 3051 O LYS 4 195 0.766 15.774 24.671 0.00 0.00 4AKE +ATOM 3052 N VAL 4 196 0.120 14.240 23.160 0.00 0.00 4AKE +ATOM 3053 HN VAL 4 196 0.203 13.870 22.227 0.00 0.00 4AKE +ATOM 3054 CA VAL 4 196 -0.736 13.505 24.067 0.00 0.00 4AKE +ATOM 3055 HA VAL 4 196 -0.730 13.982 25.036 0.00 0.00 4AKE +ATOM 3056 CB VAL 4 196 -2.201 13.421 23.621 0.00 0.00 4AKE +ATOM 3057 HB VAL 4 196 -2.798 12.950 24.439 0.00 0.00 4AKE +ATOM 3058 CG1 VAL 4 196 -2.732 14.849 23.393 0.00 0.00 4AKE +ATOM 3059 HG11 VAL 4 196 -2.232 15.311 22.514 0.00 0.00 4AKE +ATOM 3060 HG12 VAL 4 196 -2.543 15.486 24.282 0.00 0.00 4AKE +ATOM 3061 HG13 VAL 4 196 -3.824 14.821 23.197 0.00 0.00 4AKE +ATOM 3062 CG2 VAL 4 196 -2.390 12.579 22.344 0.00 0.00 4AKE +ATOM 3063 HG21 VAL 4 196 -2.072 11.526 22.502 0.00 0.00 4AKE +ATOM 3064 HG22 VAL 4 196 -1.806 13.006 21.503 0.00 0.00 4AKE +ATOM 3065 HG23 VAL 4 196 -3.460 12.572 22.051 0.00 0.00 4AKE +ATOM 3066 C VAL 4 196 -0.162 12.123 24.271 0.00 0.00 4AKE +ATOM 3067 O VAL 4 196 0.458 11.541 23.381 0.00 0.00 4AKE +ATOM 3068 N ASP 4 197 -0.381 11.552 25.468 0.00 0.00 4AKE +ATOM 3069 HN ASP 4 197 -0.863 12.029 26.191 0.00 0.00 4AKE +ATOM 3070 CA ASP 4 197 -0.123 10.158 25.736 0.00 0.00 4AKE +ATOM 3071 HA ASP 4 197 0.811 9.860 25.273 0.00 0.00 4AKE +ATOM 3072 CB ASP 4 197 -0.030 9.952 27.270 0.00 0.00 4AKE +ATOM 3073 HB1 ASP 4 197 -0.969 10.282 27.757 0.00 0.00 4AKE +ATOM 3074 HB2 ASP 4 197 0.813 10.552 27.669 0.00 0.00 4AKE +ATOM 3075 CG ASP 4 197 0.208 8.514 27.694 0.00 0.00 4AKE +ATOM 3076 OD1 ASP 4 197 0.223 7.599 26.830 0.00 0.00 4AKE +ATOM 3077 OD2 ASP 4 197 0.325 8.318 28.925 0.00 0.00 4AKE +ATOM 3078 C ASP 4 197 -1.251 9.358 25.094 0.00 0.00 4AKE +ATOM 3079 O ASP 4 197 -2.420 9.448 25.471 0.00 0.00 4AKE +ATOM 3080 N GLY 4 198 -0.918 8.573 24.058 0.00 0.00 4AKE +ATOM 3081 HN GLY 4 198 0.048 8.504 23.775 0.00 0.00 4AKE +ATOM 3082 CA GLY 4 198 -1.889 7.775 23.343 0.00 0.00 4AKE +ATOM 3083 HA1 GLY 4 198 -1.532 7.681 22.330 0.00 0.00 4AKE +ATOM 3084 HA2 GLY 4 198 -2.865 8.237 23.404 0.00 0.00 4AKE +ATOM 3085 C GLY 4 198 -2.007 6.389 23.903 0.00 0.00 4AKE +ATOM 3086 O GLY 4 198 -2.659 5.538 23.298 0.00 0.00 4AKE +ATOM 3087 N THR 4 199 -1.367 6.101 25.058 0.00 0.00 4AKE +ATOM 3088 HN THR 4 199 -0.798 6.798 25.527 0.00 0.00 4AKE +ATOM 3089 CA THR 4 199 -1.472 4.816 25.746 0.00 0.00 4AKE +ATOM 3090 HA THR 4 199 -1.641 4.057 25.004 0.00 0.00 4AKE +ATOM 3091 CB THR 4 199 -0.236 4.361 26.518 0.00 0.00 4AKE +ATOM 3092 HB THR 4 199 -0.392 3.306 26.853 0.00 0.00 4AKE +ATOM 3093 OG1 THR 4 199 0.065 5.114 27.679 0.00 0.00 4AKE +ATOM 3094 HG1 THR 4 199 0.214 6.061 27.418 0.00 0.00 4AKE +ATOM 3095 CG2 THR 4 199 0.979 4.407 25.593 0.00 0.00 4AKE +ATOM 3096 HG21 THR 4 199 1.205 5.456 25.297 0.00 0.00 4AKE +ATOM 3097 HG22 THR 4 199 0.792 3.808 24.680 0.00 0.00 4AKE +ATOM 3098 HG23 THR 4 199 1.870 4.002 26.119 0.00 0.00 4AKE +ATOM 3099 C THR 4 199 -2.660 4.755 26.664 0.00 0.00 4AKE +ATOM 3100 O THR 4 199 -3.188 3.670 26.910 0.00 0.00 4AKE +ATOM 3101 N LYS 4 200 -3.124 5.924 27.142 0.00 0.00 4AKE +ATOM 3102 HN LYS 4 200 -2.619 6.762 26.942 0.00 0.00 4AKE +ATOM 3103 CA LYS 4 200 -4.283 6.077 27.992 0.00 0.00 4AKE +ATOM 3104 HA LYS 4 200 -4.053 5.579 28.921 0.00 0.00 4AKE +ATOM 3105 CB LYS 4 200 -4.538 7.576 28.255 0.00 0.00 4AKE +ATOM 3106 HB1 LYS 4 200 -5.535 7.722 28.732 0.00 0.00 4AKE +ATOM 3107 HB2 LYS 4 200 -4.552 8.118 27.285 0.00 0.00 4AKE +ATOM 3108 CG LYS 4 200 -3.521 8.254 29.171 0.00 0.00 4AKE +ATOM 3109 HG1 LYS 4 200 -2.513 8.275 28.699 0.00 0.00 4AKE +ATOM 3110 HG2 LYS 4 200 -3.444 7.688 30.128 0.00 0.00 4AKE +ATOM 3111 CD LYS 4 200 -4.022 9.668 29.462 0.00 0.00 4AKE +ATOM 3112 HD1 LYS 4 200 -5.008 9.558 29.973 0.00 0.00 4AKE +ATOM 3113 HD2 LYS 4 200 -4.194 10.196 28.493 0.00 0.00 4AKE +ATOM 3114 CE LYS 4 200 -3.098 10.493 30.338 0.00 0.00 4AKE +ATOM 3115 HE1 LYS 4 200 -2.159 10.746 29.799 0.00 0.00 4AKE +ATOM 3116 HE2 LYS 4 200 -2.860 9.964 31.287 0.00 0.00 4AKE +ATOM 3117 NZ LYS 4 200 -3.822 11.725 30.659 0.00 0.00 4AKE +ATOM 3118 HZ1 LYS 4 200 -4.680 11.499 31.196 0.00 0.00 4AKE +ATOM 3119 HZ2 LYS 4 200 -4.152 12.154 29.738 0.00 0.00 4AKE +ATOM 3120 HZ3 LYS 4 200 -3.240 12.432 31.126 0.00 0.00 4AKE +ATOM 3121 C LYS 4 200 -5.587 5.506 27.421 0.00 0.00 4AKE +ATOM 3122 O LYS 4 200 -5.705 5.239 26.219 0.00 0.00 4AKE +ATOM 3123 N PRO 4 201 -6.627 5.338 28.235 0.00 0.00 4AKE +ATOM 3124 CD PRO 4 201 -6.527 5.166 29.692 0.00 0.00 4AKE +ATOM 3125 HD1 PRO 4 201 -6.555 6.164 30.189 0.00 0.00 4AKE +ATOM 3126 HD2 PRO 4 201 -5.605 4.622 29.994 0.00 0.00 4AKE +ATOM 3127 CA PRO 4 201 -7.944 4.986 27.731 0.00 0.00 4AKE +ATOM 3128 HA PRO 4 201 -7.848 4.062 27.181 0.00 0.00 4AKE +ATOM 3129 CB PRO 4 201 -8.783 4.854 29.015 0.00 0.00 4AKE +ATOM 3130 HB1 PRO 4 201 -9.642 4.166 28.901 0.00 0.00 4AKE +ATOM 3131 HB2 PRO 4 201 -9.140 5.854 29.355 0.00 0.00 4AKE +ATOM 3132 CG PRO 4 201 -7.773 4.363 30.055 0.00 0.00 4AKE +ATOM 3133 HG1 PRO 4 201 -8.093 4.565 31.101 0.00 0.00 4AKE +ATOM 3134 HG2 PRO 4 201 -7.569 3.279 29.923 0.00 0.00 4AKE +ATOM 3135 C PRO 4 201 -8.517 6.041 26.797 0.00 0.00 4AKE +ATOM 3136 O PRO 4 201 -8.275 7.230 26.977 0.00 0.00 4AKE +ATOM 3137 N VAL 4 202 -9.314 5.632 25.793 0.00 0.00 4AKE +ATOM 3138 HN VAL 4 202 -9.448 4.657 25.667 0.00 0.00 4AKE +ATOM 3139 CA VAL 4 202 -9.887 6.484 24.750 0.00 0.00 4AKE +ATOM 3140 HA VAL 4 202 -9.072 6.866 24.149 0.00 0.00 4AKE +ATOM 3141 CB VAL 4 202 -10.785 5.612 23.867 0.00 0.00 4AKE +ATOM 3142 HB VAL 4 202 -11.499 5.048 24.510 0.00 0.00 4AKE +ATOM 3143 CG1 VAL 4 202 -11.593 6.436 22.849 0.00 0.00 4AKE +ATOM 3144 HG11 VAL 4 202 -10.915 7.074 22.244 0.00 0.00 4AKE +ATOM 3145 HG12 VAL 4 202 -12.342 7.086 23.345 0.00 0.00 4AKE +ATOM 3146 HG13 VAL 4 202 -12.133 5.758 22.152 0.00 0.00 4AKE +ATOM 3147 CG2 VAL 4 202 -9.899 4.599 23.109 0.00 0.00 4AKE +ATOM 3148 HG21 VAL 4 202 -9.328 3.940 23.794 0.00 0.00 4AKE +ATOM 3149 HG22 VAL 4 202 -9.177 5.140 22.459 0.00 0.00 4AKE +ATOM 3150 HG23 VAL 4 202 -10.530 3.959 22.455 0.00 0.00 4AKE +ATOM 3151 C VAL 4 202 -10.625 7.718 25.287 0.00 0.00 4AKE +ATOM 3152 O VAL 4 202 -10.499 8.838 24.796 0.00 0.00 4AKE +ATOM 3153 N ALA 4 203 -11.390 7.556 26.383 0.00 0.00 4AKE +ATOM 3154 HN ALA 4 203 -11.460 6.658 26.799 0.00 0.00 4AKE +ATOM 3155 CA ALA 4 203 -12.064 8.652 27.050 0.00 0.00 4AKE +ATOM 3156 HA ALA 4 203 -12.583 9.231 26.298 0.00 0.00 4AKE +ATOM 3157 CB ALA 4 203 -13.094 8.076 28.038 0.00 0.00 4AKE +ATOM 3158 HB1 ALA 4 203 -12.586 7.495 28.838 0.00 0.00 4AKE +ATOM 3159 HB2 ALA 4 203 -13.799 7.404 27.505 0.00 0.00 4AKE +ATOM 3160 HB3 ALA 4 203 -13.677 8.894 28.512 0.00 0.00 4AKE +ATOM 3161 C ALA 4 203 -11.130 9.628 27.776 0.00 0.00 4AKE +ATOM 3162 O ALA 4 203 -11.419 10.819 27.883 0.00 0.00 4AKE +ATOM 3163 N GLU 4 204 -9.969 9.161 28.262 0.00 0.00 4AKE +ATOM 3164 HN GLU 4 204 -9.692 8.212 28.131 0.00 0.00 4AKE +ATOM 3165 CA GLU 4 204 -8.961 10.002 28.876 0.00 0.00 4AKE +ATOM 3166 HA GLU 4 204 -9.444 10.737 29.504 0.00 0.00 4AKE +ATOM 3167 CB GLU 4 204 -8.014 9.173 29.755 0.00 0.00 4AKE +ATOM 3168 HB1 GLU 4 204 -7.055 9.722 29.888 0.00 0.00 4AKE +ATOM 3169 HB2 GLU 4 204 -7.777 8.204 29.263 0.00 0.00 4AKE +ATOM 3170 CG GLU 4 204 -8.577 8.917 31.167 0.00 0.00 4AKE +ATOM 3171 HG1 GLU 4 204 -9.485 8.282 31.139 0.00 0.00 4AKE +ATOM 3172 HG2 GLU 4 204 -8.817 9.875 31.670 0.00 0.00 4AKE +ATOM 3173 CD GLU 4 204 -7.521 8.230 32.017 0.00 0.00 4AKE +ATOM 3174 OE1 GLU 4 204 -6.437 8.853 32.190 0.00 0.00 4AKE +ATOM 3175 OE2 GLU 4 204 -7.788 7.096 32.479 0.00 0.00 4AKE +ATOM 3176 C GLU 4 204 -8.165 10.781 27.842 0.00 0.00 4AKE +ATOM 3177 O GLU 4 204 -7.955 11.980 27.999 0.00 0.00 4AKE +ATOM 3178 N VAL 4 205 -7.767 10.144 26.717 0.00 0.00 4AKE +ATOM 3179 HN VAL 4 205 -7.874 9.150 26.646 0.00 0.00 4AKE +ATOM 3180 CA VAL 4 205 -7.171 10.839 25.574 0.00 0.00 4AKE +ATOM 3181 HA VAL 4 205 -6.290 11.353 25.934 0.00 0.00 4AKE +ATOM 3182 CB VAL 4 205 -6.761 9.906 24.434 0.00 0.00 4AKE +ATOM 3183 HB VAL 4 205 -7.663 9.428 23.986 0.00 0.00 4AKE +ATOM 3184 CG1 VAL 4 205 -5.998 10.702 23.351 0.00 0.00 4AKE +ATOM 3185 HG11 VAL 4 205 -5.106 11.190 23.803 0.00 0.00 4AKE +ATOM 3186 HG12 VAL 4 205 -6.630 11.487 22.889 0.00 0.00 4AKE +ATOM 3187 HG13 VAL 4 205 -5.647 10.017 22.553 0.00 0.00 4AKE +ATOM 3188 CG2 VAL 4 205 -5.835 8.803 24.971 0.00 0.00 4AKE +ATOM 3189 HG21 VAL 4 205 -6.337 8.168 25.727 0.00 0.00 4AKE +ATOM 3190 HG22 VAL 4 205 -4.932 9.257 25.435 0.00 0.00 4AKE +ATOM 3191 HG23 VAL 4 205 -5.497 8.142 24.146 0.00 0.00 4AKE +ATOM 3192 C VAL 4 205 -8.115 11.901 25.023 0.00 0.00 4AKE +ATOM 3193 O VAL 4 205 -7.718 13.037 24.753 0.00 0.00 4AKE +ATOM 3194 N ARG 4 206 -9.425 11.588 24.911 0.00 0.00 4AKE +ATOM 3195 HN ARG 4 206 -9.709 10.635 25.061 0.00 0.00 4AKE +ATOM 3196 CA ARG 4 206 -10.474 12.567 24.655 0.00 0.00 4AKE +ATOM 3197 HA ARG 4 206 -10.302 12.975 23.669 0.00 0.00 4AKE +ATOM 3198 CB ARG 4 206 -11.884 11.912 24.694 0.00 0.00 4AKE +ATOM 3199 HB1 ARG 4 206 -12.051 11.499 25.709 0.00 0.00 4AKE +ATOM 3200 HB2 ARG 4 206 -11.905 11.055 23.987 0.00 0.00 4AKE +ATOM 3201 CG ARG 4 206 -13.033 12.891 24.373 0.00 0.00 4AKE +ATOM 3202 HG1 ARG 4 206 -12.976 13.168 23.300 0.00 0.00 4AKE +ATOM 3203 HG2 ARG 4 206 -12.886 13.831 24.954 0.00 0.00 4AKE +ATOM 3204 CD ARG 4 206 -14.438 12.370 24.688 0.00 0.00 4AKE +ATOM 3205 HD1 ARG 4 206 -14.470 11.920 25.706 0.00 0.00 4AKE +ATOM 3206 HD2 ARG 4 206 -14.749 11.619 23.925 0.00 0.00 4AKE +ATOM 3207 NE ARG 4 206 -15.337 13.569 24.668 0.00 0.00 4AKE +ATOM 3208 HE ARG 4 206 -14.939 14.502 24.810 0.00 0.00 4AKE +ATOM 3209 CZ ARG 4 206 -16.644 13.549 24.397 0.00 0.00 4AKE +ATOM 3210 NH1 ARG 4 206 -17.335 12.418 24.301 0.00 0.00 4AKE +ATOM 3211 HH11 ARG 4 206 -16.864 11.566 24.446 0.00 0.00 4AKE +ATOM 3212 HH12 ARG 4 206 -18.281 12.458 24.001 0.00 0.00 4AKE +ATOM 3213 NH2 ARG 4 206 -17.268 14.704 24.222 0.00 0.00 4AKE +ATOM 3214 HH21 ARG 4 206 -18.167 14.711 23.802 0.00 0.00 4AKE +ATOM 3215 HH22 ARG 4 206 -16.711 15.526 24.344 0.00 0.00 4AKE +ATOM 3216 C ARG 4 206 -10.429 13.759 25.611 0.00 0.00 4AKE +ATOM 3217 O ARG 4 206 -10.400 14.905 25.175 0.00 0.00 4AKE +ATOM 3218 N ALA 4 207 -10.382 13.521 26.933 0.00 0.00 4AKE +ATOM 3219 HN ALA 4 207 -10.398 12.578 27.270 0.00 0.00 4AKE +ATOM 3220 CA ALA 4 207 -10.303 14.556 27.946 0.00 0.00 4AKE +ATOM 3221 HA ALA 4 207 -11.145 15.219 27.795 0.00 0.00 4AKE +ATOM 3222 CB ALA 4 207 -10.406 13.905 29.338 0.00 0.00 4AKE +ATOM 3223 HB1 ALA 4 207 -9.529 13.249 29.528 0.00 0.00 4AKE +ATOM 3224 HB2 ALA 4 207 -11.322 13.277 29.392 0.00 0.00 4AKE +ATOM 3225 HB3 ALA 4 207 -10.460 14.678 30.131 0.00 0.00 4AKE +ATOM 3226 C ALA 4 207 -9.048 15.434 27.898 0.00 0.00 4AKE +ATOM 3227 O ALA 4 207 -9.112 16.636 28.151 0.00 0.00 4AKE +ATOM 3228 N ASP 4 208 -7.866 14.868 27.583 0.00 0.00 4AKE +ATOM 3229 HN ASP 4 208 -7.786 13.871 27.487 0.00 0.00 4AKE +ATOM 3230 CA ASP 4 208 -6.654 15.647 27.382 0.00 0.00 4AKE +ATOM 3231 HA ASP 4 208 -6.547 16.343 28.198 0.00 0.00 4AKE +ATOM 3232 CB ASP 4 208 -5.401 14.761 27.324 0.00 0.00 4AKE +ATOM 3233 HB1 ASP 4 208 -4.494 15.371 27.122 0.00 0.00 4AKE +ATOM 3234 HB2 ASP 4 208 -5.496 14.000 26.518 0.00 0.00 4AKE +ATOM 3235 CG ASP 4 208 -5.184 14.059 28.638 0.00 0.00 4AKE +ATOM 3236 OD1 ASP 4 208 -5.491 14.604 29.739 0.00 0.00 4AKE +ATOM 3237 OD2 ASP 4 208 -4.629 12.938 28.566 0.00 0.00 4AKE +ATOM 3238 C ASP 4 208 -6.709 16.484 26.117 0.00 0.00 4AKE +ATOM 3239 O ASP 4 208 -6.301 17.644 26.108 0.00 0.00 4AKE +ATOM 3240 N LEU 4 209 -7.256 15.935 25.021 0.00 0.00 4AKE +ATOM 3241 HN LEU 4 209 -7.535 14.970 25.030 0.00 0.00 4AKE +ATOM 3242 CA LEU 4 209 -7.516 16.679 23.805 0.00 0.00 4AKE +ATOM 3243 HA LEU 4 209 -6.593 17.142 23.486 0.00 0.00 4AKE +ATOM 3244 CB LEU 4 209 -8.068 15.746 22.715 0.00 0.00 4AKE +ATOM 3245 HB1 LEU 4 209 -8.516 16.347 21.891 0.00 0.00 4AKE +ATOM 3246 HB2 LEU 4 209 -8.877 15.120 23.154 0.00 0.00 4AKE +ATOM 3247 CG LEU 4 209 -7.010 14.830 22.090 0.00 0.00 4AKE +ATOM 3248 HG LEU 4 209 -6.520 14.221 22.887 0.00 0.00 4AKE +ATOM 3249 CD1 LEU 4 209 -7.712 13.888 21.118 0.00 0.00 4AKE +ATOM 3250 HD11 LEU 4 209 -8.231 14.467 20.325 0.00 0.00 4AKE +ATOM 3251 HD12 LEU 4 209 -8.458 13.281 21.670 0.00 0.00 4AKE +ATOM 3252 HD13 LEU 4 209 -6.976 13.208 20.645 0.00 0.00 4AKE +ATOM 3253 CD2 LEU 4 209 -5.942 15.646 21.361 0.00 0.00 4AKE +ATOM 3254 HD21 LEU 4 209 -5.284 16.179 22.080 0.00 0.00 4AKE +ATOM 3255 HD22 LEU 4 209 -6.451 16.401 20.727 0.00 0.00 4AKE +ATOM 3256 HD23 LEU 4 209 -5.306 15.000 20.722 0.00 0.00 4AKE +ATOM 3257 C LEU 4 209 -8.492 17.826 23.992 0.00 0.00 4AKE +ATOM 3258 O LEU 4 209 -8.234 18.939 23.555 0.00 0.00 4AKE +ATOM 3259 N GLU 4 210 -9.620 17.574 24.690 0.00 0.00 4AKE +ATOM 3260 HN GLU 4 210 -9.834 16.635 24.967 0.00 0.00 4AKE +ATOM 3261 CA GLU 4 210 -10.594 18.585 25.069 0.00 0.00 4AKE +ATOM 3262 HA GLU 4 210 -10.983 18.989 24.145 0.00 0.00 4AKE +ATOM 3263 CB GLU 4 210 -11.783 17.915 25.839 0.00 0.00 4AKE +ATOM 3264 HB1 GLU 4 210 -11.790 18.219 26.906 0.00 0.00 4AKE +ATOM 3265 HB2 GLU 4 210 -11.662 16.813 25.805 0.00 0.00 4AKE +ATOM 3266 CG GLU 4 210 -13.136 18.265 25.169 0.00 0.00 4AKE +ATOM 3267 HG1 GLU 4 210 -13.025 18.199 24.073 0.00 0.00 4AKE +ATOM 3268 HG2 GLU 4 210 -13.324 19.330 25.418 0.00 0.00 4AKE +ATOM 3269 CD GLU 4 210 -14.398 17.458 25.500 0.00 0.00 4AKE +ATOM 3270 OE1 GLU 4 210 -14.497 16.225 25.249 0.00 0.00 4AKE +ATOM 3271 OE2 GLU 4 210 -15.374 18.166 25.862 0.00 0.00 4AKE +ATOM 3272 C GLU 4 210 -9.962 19.784 25.794 0.00 0.00 4AKE +ATOM 3273 O GLU 4 210 -10.169 20.939 25.432 0.00 0.00 4AKE +ATOM 3274 N LYS 4 211 -9.068 19.525 26.772 0.00 0.00 4AKE +ATOM 3275 HN LYS 4 211 -8.911 18.572 27.026 0.00 0.00 4AKE +ATOM 3276 CA LYS 4 211 -8.263 20.534 27.453 0.00 0.00 4AKE +ATOM 3277 HA LYS 4 211 -8.936 21.228 27.939 0.00 0.00 4AKE +ATOM 3278 CB LYS 4 211 -7.361 19.848 28.508 0.00 0.00 4AKE +ATOM 3279 HB1 LYS 4 211 -6.533 20.521 28.826 0.00 0.00 4AKE +ATOM 3280 HB2 LYS 4 211 -6.895 18.960 28.027 0.00 0.00 4AKE +ATOM 3281 CG LYS 4 211 -8.128 19.406 29.756 0.00 0.00 4AKE +ATOM 3282 HG1 LYS 4 211 -9.078 18.925 29.424 0.00 0.00 4AKE +ATOM 3283 HG2 LYS 4 211 -8.394 20.301 30.361 0.00 0.00 4AKE +ATOM 3284 CD LYS 4 211 -7.315 18.393 30.572 0.00 0.00 4AKE +ATOM 3285 HD1 LYS 4 211 -6.423 18.893 31.010 0.00 0.00 4AKE +ATOM 3286 HD2 LYS 4 211 -6.950 17.630 29.844 0.00 0.00 4AKE +ATOM 3287 CE LYS 4 211 -8.151 17.703 31.644 0.00 0.00 4AKE +ATOM 3288 HE1 LYS 4 211 -9.167 17.475 31.249 0.00 0.00 4AKE +ATOM 3289 HE2 LYS 4 211 -8.252 18.353 32.542 0.00 0.00 4AKE +ATOM 3290 NZ LYS 4 211 -7.505 16.428 32.020 0.00 0.00 4AKE +ATOM 3291 HZ1 LYS 4 211 -6.563 16.608 32.416 0.00 0.00 4AKE +ATOM 3292 HZ2 LYS 4 211 -7.376 15.838 31.164 0.00 0.00 4AKE +ATOM 3293 HZ3 LYS 4 211 -8.090 15.915 32.708 0.00 0.00 4AKE +ATOM 3294 C LYS 4 211 -7.337 21.397 26.587 0.00 0.00 4AKE +ATOM 3295 O LYS 4 211 -7.040 22.531 26.927 0.00 0.00 4AKE +ATOM 3296 N ILE 4 212 -6.817 20.855 25.470 0.00 0.00 4AKE +ATOM 3297 HN ILE 4 212 -7.067 19.928 25.201 0.00 0.00 4AKE +ATOM 3298 CA ILE 4 212 -5.863 21.557 24.621 0.00 0.00 4AKE +ATOM 3299 HA ILE 4 212 -5.241 22.190 25.237 0.00 0.00 4AKE +ATOM 3300 CB ILE 4 212 -4.947 20.529 23.941 0.00 0.00 4AKE +ATOM 3301 HB ILE 4 212 -5.589 19.723 23.511 0.00 0.00 4AKE +ATOM 3302 CG2 ILE 4 212 -4.112 21.156 22.802 0.00 0.00 4AKE +ATOM 3303 HG21 ILE 4 212 -3.561 22.045 23.172 0.00 0.00 4AKE +ATOM 3304 HG22 ILE 4 212 -4.763 21.462 21.955 0.00 0.00 4AKE +ATOM 3305 HG23 ILE 4 212 -3.378 20.421 22.415 0.00 0.00 4AKE +ATOM 3306 CG1 ILE 4 212 -4.015 19.889 25.004 0.00 0.00 4AKE +ATOM 3307 HG11 ILE 4 212 -4.590 19.704 25.939 0.00 0.00 4AKE +ATOM 3308 HG12 ILE 4 212 -3.208 20.612 25.254 0.00 0.00 4AKE +ATOM 3309 CD ILE 4 212 -3.399 18.551 24.573 0.00 0.00 4AKE +ATOM 3310 HD1 ILE 4 212 -2.818 18.653 23.634 0.00 0.00 4AKE +ATOM 3311 HD2 ILE 4 212 -4.200 17.798 24.412 0.00 0.00 4AKE +ATOM 3312 HD3 ILE 4 212 -2.721 18.166 25.366 0.00 0.00 4AKE +ATOM 3313 C ILE 4 212 -6.568 22.501 23.640 0.00 0.00 4AKE +ATOM 3314 O ILE 4 212 -6.027 23.525 23.221 0.00 0.00 4AKE +ATOM 3315 N LEU 4 213 -7.821 22.174 23.256 0.00 0.00 4AKE +ATOM 3316 HN LEU 4 213 -8.261 21.371 23.652 0.00 0.00 4AKE +ATOM 3317 CA LEU 4 213 -8.565 22.897 22.240 0.00 0.00 4AKE +ATOM 3318 HA LEU 4 213 -7.879 23.473 21.639 0.00 0.00 4AKE +ATOM 3319 CB LEU 4 213 -9.298 21.903 21.301 0.00 0.00 4AKE +ATOM 3320 HB1 LEU 4 213 -9.802 22.471 20.489 0.00 0.00 4AKE +ATOM 3321 HB2 LEU 4 213 -10.084 21.373 21.883 0.00 0.00 4AKE +ATOM 3322 CG LEU 4 213 -8.383 20.834 20.662 0.00 0.00 4AKE +ATOM 3323 HG LEU 4 213 -7.903 20.260 21.490 0.00 0.00 4AKE +ATOM 3324 CD1 LEU 4 213 -9.217 19.842 19.837 0.00 0.00 4AKE +ATOM 3325 HD11 LEU 4 213 -9.729 20.372 19.006 0.00 0.00 4AKE +ATOM 3326 HD12 LEU 4 213 -9.989 19.372 20.483 0.00 0.00 4AKE +ATOM 3327 HD13 LEU 4 213 -8.569 19.047 19.415 0.00 0.00 4AKE +ATOM 3328 CD2 LEU 4 213 -7.262 21.437 19.802 0.00 0.00 4AKE +ATOM 3329 HD21 LEU 4 213 -6.699 22.213 20.360 0.00 0.00 4AKE +ATOM 3330 HD22 LEU 4 213 -7.675 21.893 18.879 0.00 0.00 4AKE +ATOM 3331 HD23 LEU 4 213 -6.537 20.650 19.519 0.00 0.00 4AKE +ATOM 3332 C LEU 4 213 -9.570 23.902 22.793 0.00 0.00 4AKE +ATOM 3333 O LEU 4 213 -9.487 25.098 22.459 0.00 0.00 4AKE +ATOM 3334 N GLY 4 214 -10.550 23.466 23.598 0.00 0.00 4AKE +ATOM 3335 HN GLY 4 214 -10.549 22.531 23.973 0.00 0.00 4AKE +ATOM 3336 CA GLY 4 214 -11.723 24.241 23.993 0.00 0.00 4AKE +ATOM 3337 HA1 GLY 4 214 -11.917 25.000 23.245 0.00 0.00 4AKE +ATOM 3338 HA2 GLY 4 214 -11.537 24.649 24.974 0.00 0.00 4AKE +ATOM 3339 C GLY 4 214 -12.977 23.345 24.080 0.00 0.00 4AKE +ATOM 3340 OT1 GLY 4 214 -14.109 23.822 23.833 0.00 0.00 4AKE +ATOM 3341 OT2 GLY 4 214 -12.836 22.125 24.355 0.00 0.00 4AKE diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.top b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.top new file mode 100644 index 00000000000..f7279e029bf --- /dev/null +++ b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.top @@ -0,0 +1,50968 @@ +*>>>>>>>>CHARMM36 All-Hydrogen Topology File for Proteins <<<<<< +*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<< +*>>>>>>>>>>>>>>>>>>>>>>>>>> May 2011 <<<<<<<<<<<<<<<<<<<<<<<<<<<< +* All comments to the CHARMM web site: www.charmm.org +* parameter set discussion forum +* +36 1 + +!references +! +!Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P. +!Mittal, J., Feig, M. and MacKerell, A.D., Jr. "Optimization of the +!additive CHARMM all-atom protein force field targeting improved +!sampling of the backbone phi, psi and sidechain chi1 and chi2 +!dihedral angles," JCTC, 8: 3257-3273, 2013, PMC3549273 + +!MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved +!treatment of the protein backbone in empirical force fields," Journal +!of the American Chemical Society, 126: 698-699, 2004 +! +!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.; +!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; +!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos, +!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III, +!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.; +!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom +!empirical potential for molecular modeling and dynamics Studies of +!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616. +! + +MASS 31 H 1.00800 ! polar H +MASS 32 HC 1.00800 ! N-ter H +MASS 33 HA 1.00800 ! nonpolar H +MASS 34 HP 1.00800 ! aromatic H +MASS 35 HB1 1.00800 ! backbone H +MASS 36 HB2 1.00800 ! aliphatic backbone H, to CT2 +MASS 37 HR1 1.00800 ! his he1, (+) his HG,HD2 +MASS 38 HR2 1.00800 ! (+) his HE1 +MASS 39 HR3 1.00800 ! neutral his HG, HD2 +MASS 40 HS 1.00800 ! thiol hydrogen +MASS 41 HE1 1.00800 ! for alkene; RHC=CR +MASS 42 HE2 1.00800 ! for alkene; H2C=CR +MASS 43 HA1 1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +MASS 44 HA2 1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +MASS 45 HA3 1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str) +MASS 46 C 12.01100 ! carbonyl C, peptide backbone +MASS 47 CA 12.01100 ! aromatic C +MASS 48 CT 12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens +MASS 49 CT1 12.01100 ! aliphatic sp3 C for CH +MASS 50 CT2 12.01100 ! aliphatic sp3 C for CH2 +MASS 51 CT2A 12.01100 ! from CT2 (asp, glu, hsp chi1/chi2 fitting) +MASS 52 CT3 12.01100 ! aliphatic sp3 C for CH3 +MASS 53 CPH1 12.01100 ! his CG and CD2 carbons +MASS 54 CPH2 12.01100 ! his CE1 carbon +MASS 55 CPT 12.01100 ! trp C between rings +MASS 56 CY 12.01100 ! TRP C in pyrrole ring +MASS 57 CP1 12.01100 ! tetrahedral C (proline CA) +MASS 58 CP2 12.01100 ! tetrahedral C (proline CB/CG) +MASS 59 CP3 12.01100 ! tetrahedral C (proline CD) +MASS 60 CC 12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2 +MASS 61 CD 12.01100 ! carbonyl C, pres aspp,glup,ct1 +MASS 62 CS 12.01100 ! thiolate carbon +MASS 63 CE1 12.01100 ! for alkene; RHC=CR +MASS 64 CE2 12.01100 ! for alkene; H2C=CR +MASS 65 CAI 12.01100 ! aromatic C next to CPT in trp +MASS 66 N 14.00700 ! proline N +MASS 67 NR1 14.00700 ! neutral his protonated ring nitrogen +MASS 68 NR2 14.00700 ! neutral his unprotonated ring nitrogen +MASS 69 NR3 14.00700 ! charged his ring nitrogen +MASS 70 NH1 14.00700 ! peptide nitrogen +MASS 71 NH2 14.00700 ! amide nitrogen +MASS 72 NH3 14.00700 ! ammonium nitrogen +MASS 73 NC2 14.00700 ! guanidinium nitrogen +MASS 74 NY 14.00700 ! TRP N in pyrrole ring +MASS 75 NP 14.00700 ! Proline ring NH2+ (N-terminal) +MASS 76 O 15.99900 ! carbonyl oxygen +MASS 77 OB 15.99900 ! carbonyl oxygen in acetic acid +MASS 78 OC 15.99900 ! carboxylate oxygen +MASS 79 OH1 15.99900 ! hydroxyl oxygen +MASS 80 OS 15.99940 ! ester oxygen +MASS 81 S 32.06000 ! sulphur +MASS 82 SM 32.06000 ! sulfur C-S-S-C type +MASS 83 SS 32.06000 ! thiolate sulfur + +DECL -CA +DECL -C +DECL -O +DECL +N +DECL +HN +DECL +CA +DEFA FIRS NTER LAST CTER +AUTO ANGLES DIHE + +RESI ALA 0.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 +ATOM HA HB1 0.09 ! | / +GROUP ! HA-CA--CB-HB2 +ATOM CB CT3 -0.27 ! | \ +ATOM HB1 HA3 0.09 ! | HB3 +ATOM HB2 HA3 0.09 ! O=C +ATOM HB3 HA3 0.09 ! | +GROUP ! +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA N HN N CA +BOND C CA C +N CA HA CB HB1 CB HB2 CB HB3 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR O C +IC -C CA *N HN 1.3551 126.4900 180.0000 115.4200 0.9996 +IC -C N CA C 1.3551 126.4900 180.0000 114.4400 1.5390 +IC N CA C +N 1.4592 114.4400 180.0000 116.8400 1.3558 +IC +N CA *C O 1.3558 116.8400 180.0000 122.5200 1.2297 +IC CA C +N +CA 1.5390 116.8400 180.0000 126.7700 1.4613 +IC N C *CA CB 1.4592 114.4400 123.2300 111.0900 1.5461 +IC N C *CA HA 1.4592 114.4400 -120.4500 106.3900 1.0840 +IC C CA CB HB1 1.5390 111.0900 177.2500 109.6000 1.1109 +IC HB1 CA *CB HB2 1.1109 109.6000 119.1300 111.0500 1.1119 +IC HB1 CA *CB HB3 1.1109 109.6000 -119.5800 111.6100 1.1114 + +RESI ARG 1.00 +GROUP +ATOM N NH1 -0.47 ! | HH11 +ATOM HN H 0.31 ! HN-N | +ATOM CA CT1 0.07 ! | HB1 HG1 HD1 HE NH1-HH12 +ATOM HA HB1 0.09 ! | | | | | //(+) +GROUP ! HA-CA--CB--CG--CD--NE--CZ +ATOM CB CT2 -0.18 ! | | | | \ +ATOM HB1 HA2 0.09 ! | HB2 HG2 HD2 NH2-HH22 +ATOM HB2 HA2 0.09 ! O=C | +GROUP ! | HH21 +ATOM CG CT2 -0.18 +ATOM HG1 HA2 0.09 +ATOM HG2 HA2 0.09 +GROUP +ATOM CD CT2 0.20 +ATOM HD1 HA2 0.09 +ATOM HD2 HA2 0.09 +ATOM NE NC2 -0.70 +ATOM HE HC 0.44 +ATOM CZ C 0.64 +ATOM NH1 NC2 -0.80 +ATOM HH11 HC 0.46 +ATOM HH12 HC 0.46 +ATOM NH2 NC2 -0.80 +ATOM HH21 HC 0.46 +ATOM HH22 HC 0.46 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB CD CG NE CD CZ NE +BOND NH2 CZ N HN N CA +BOND C CA C +N CA HA CB HB1 +BOND CB HB2 CG HG1 CG HG2 CD HD1 CD HD2 +BOND NE HE NH1 HH11 NH1 HH12 NH2 HH21 NH2 HH22 +DOUBLE O C CZ NH1 +IMPR N -C CA HN C CA +N O +IMPR CZ NH1 NH2 NE +IMPR NH1 HH11 HH12 CZ +IMPR NH2 HH21 HH22 CZ +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HE NE +DONOR HH11 NH1 +DONOR HH12 NH1 +DONOR HH21 NH2 +DONOR HH22 NH2 +ACCEPTOR O C +IC -C CA *N HN 1.3496 122.4500 180.0000 116.6700 0.9973 +IC -C N CA C 1.3496 122.4500 180.0000 109.8600 1.5227 +IC N CA C +N 1.4544 109.8600 180.0000 117.1200 1.3511 +IC +N CA *C O 1.3511 117.1200 180.0000 121.4000 1.2271 +IC CA C +N +CA 1.5227 117.1200 180.0000 124.6700 1.4565 +IC N C *CA CB 1.4544 109.8600 123.6400 112.2600 1.5552 +IC N C *CA HA 1.4544 109.8600 -117.9300 106.6100 1.0836 +IC N CA CB CG 1.4544 110.7000 180.0000 115.9500 1.5475 +IC CG CA *CB HB1 1.5475 115.9500 120.0500 106.4000 1.1163 +IC CG CA *CB HB2 1.5475 115.9500 -125.8100 109.5500 1.1124 +IC CA CB CG CD 1.5552 115.9500 180.0000 114.0100 1.5384 +IC CD CB *CG HG1 1.5384 114.0100 125.2000 108.5500 1.1121 +IC CD CB *CG HG2 1.5384 114.0100 -120.3000 108.9600 1.1143 +IC CB CG CD NE 1.5475 114.0100 180.0000 107.0900 1.5034 +IC NE CG *CD HD1 1.5034 107.0900 120.6900 109.4100 1.1143 +IC NE CG *CD HD2 1.5034 107.0900 -119.0400 111.5200 1.1150 +IC CG CD NE CZ 1.5384 107.0900 180.0000 123.0500 1.3401 +IC CZ CD *NE HE 1.3401 123.0500 180.0000 113.1400 1.0065 +IC CD NE CZ NH1 1.5034 123.0500 180.0000 118.0600 1.3311 +IC NE CZ NH1 HH11 1.3401 118.0600 -178.2800 120.6100 0.9903 +IC HH11 CZ *NH1 HH12 0.9903 120.6100 171.1900 116.2900 1.0023 +IC NH1 NE *CZ NH2 1.3311 118.0600 178.6400 122.1400 1.3292 +IC NE CZ NH2 HH21 1.3401 122.1400 -174.1400 119.9100 0.9899 +IC HH21 CZ *NH2 HH22 0.9899 119.9100 166.1600 116.8800 0.9914 + +RESI ASN 0.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 OD1 HD21 (cis to OD1) +ATOM HA HB1 0.09 ! | | || / +GROUP ! HA-CA--CB--CG--ND2 +ATOM CB CT2 -0.18 ! | | \ +ATOM HB1 HA2 0.09 ! | HB2 HD22 (trans to OD1) +ATOM HB2 HA2 0.09 ! O=C +GROUP ! | +ATOM CG CC 0.55 +ATOM OD1 O -0.55 +GROUP +ATOM ND2 NH2 -0.62 +ATOM HD21 H 0.32 +ATOM HD22 H 0.30 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB ND2 CG +BOND N HN N CA C CA C +N +BOND CA HA CB HB1 CB HB2 ND2 HD21 ND2 HD22 +DOUBLE C O CG OD1 +IMPR N -C CA HN C CA +N O +IMPR CG ND2 CB OD1 CG CB ND2 OD1 +IMPR ND2 CG HD21 HD22 ND2 CG HD22 HD21 +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HD21 ND2 +DONOR HD22 ND2 +ACCEPTOR OD1 CG +ACCEPTOR O C +IC -C CA *N HN 1.3480 124.0500 180.0000 114.4900 0.9992 +IC -C N CA C 1.3480 124.0500 180.0000 105.2300 1.5245 +IC N CA C +N 1.4510 105.2300 180.0000 117.3800 1.3467 +IC +N CA *C O 1.3467 117.3800 180.0000 120.3200 1.2282 +IC CA C +N +CA 1.5245 117.3800 180.0000 124.8800 1.4528 +IC N C *CA CB 1.4510 105.2300 121.1800 113.0400 1.5627 +IC N C *CA HA 1.4510 105.2300 -115.5200 107.6300 1.0848 +IC N CA CB CG 1.4510 110.9100 180.0000 114.3000 1.5319 +IC CG CA *CB HB1 1.5319 114.3000 119.1700 107.8200 1.1120 +IC CG CA *CB HB2 1.5319 114.3000 -123.7400 110.3400 1.1091 +IC CA CB CG OD1 1.5627 114.3000 180.0000 122.5600 1.2323 +IC OD1 CB *CG ND2 1.2323 122.5600 -179.1900 116.1500 1.3521 +IC CB CG ND2 HD21 1.5319 116.1500 -179.2600 117.3500 0.9963 +IC HD21 CG *ND2 HD22 0.9963 117.3500 178.0200 120.0500 0.9951 + +RESI ASP -1.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 OD1 +ATOM HA HB1 0.09 ! | | // +GROUP ! HA-CA--CB--CG +ATOM CB CT2A -0.28 ! | | \ +ATOM HB1 HA2 0.09 ! | HB2 OD2(-) +ATOM HB2 HA2 0.09 ! O=C +ATOM CG CC 0.62 ! | +ATOM OD1 OC -0.76 +ATOM OD2 OC -0.76 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB OD2 CG +BOND N HN N CA C CA C +N +BOND CA HA CB HB1 CB HB2 +DOUBLE O C CG OD1 +IMPR N -C CA HN C CA +N O +IMPR CG CB OD2 OD1 +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR OD1 CG +ACCEPTOR OD2 CG +ACCEPTOR O C +IC -C CA *N HN 1.3465 125.3100 180.0000 112.9400 0.9966 +IC -C N CA C 1.3465 125.3100 180.0000 105.6300 1.5315 +IC N CA C +N 1.4490 105.6300 180.0000 117.0600 1.3478 +IC +N CA *C O 1.3478 117.0600 180.0000 120.7100 1.2330 +IC CA C +N +CA 1.5315 117.0600 180.0000 125.3900 1.4484 +IC N C *CA CB 1.4490 105.6300 122.3300 114.1000 1.5619 +IC N C *CA HA 1.4490 105.6300 -116.4000 106.7700 1.0841 +IC N CA CB CG 1.4490 111.1000 180.0000 112.6000 1.5218 +IC CG CA *CB HB1 1.5218 112.6000 119.2200 109.2300 1.1086 +IC CG CA *CB HB2 1.5218 112.6000 -121.6100 110.6400 1.1080 +IC CA CB CG OD1 1.5619 112.6000 180.0000 117.9900 1.2565 +IC OD1 CB *CG OD2 1.2565 117.9900 -170.2300 117.7000 1.2541 + +RESI CYS 0.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 +ATOM HA HB1 0.09 ! | | +GROUP ! HA-CA--CB--SG +ATOM CB CT2 -0.11 ! | | \ +ATOM HB1 HA2 0.09 ! | HB2 HG1 +ATOM HB2 HA2 0.09 ! O=C +ATOM SG S -0.23 ! | +ATOM HG1 HS 0.16 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA SG CB N HN N CA +BOND C CA C +N CA HA CB HB1 +BOND CB HB2 SG HG1 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HG1 SG +ACCEPTOR O C +IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982 +IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202 +IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498 +IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306 +IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548 +IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584 +IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837 +IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359 +IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134 +IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124 +IC CA CB SG HG1 1.5584 113.8700 176.9600 97.1500 1.3341 + +RESI GLN 0.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 HG1 OE1 HE21 (cis to OE1) +ATOM HA HB1 0.09 ! | | | || / +GROUP ! HA-CA--CB--CG--CD--NE2 +ATOM CB CT2 -0.18 ! | | | \ +ATOM HB1 HA2 0.09 ! | HB2 HG2 HE22 (trans to OE1) +ATOM HB2 HA2 0.09 ! O=C +GROUP ! | +ATOM CG CT2 -0.18 +ATOM HG1 HA2 0.09 +ATOM HG2 HA2 0.09 +GROUP +ATOM CD CC 0.55 +ATOM OE1 O -0.55 +GROUP +ATOM NE2 NH2 -0.62 +ATOM HE21 H 0.32 +ATOM HE22 H 0.30 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB CD CG NE2 CD +BOND N HN N CA C CA +BOND C +N CA HA CB HB1 CB HB2 CG HG1 +BOND CG HG2 NE2 HE21 NE2 HE22 +DOUBLE O C CD OE1 +IMPR N -C CA HN C CA +N O +IMPR CD NE2 CG OE1 CD CG NE2 OE1 +IMPR NE2 CD HE21 HE22 NE2 CD HE22 HE21 +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HE21 NE2 +DONOR HE22 NE2 +ACCEPTOR OE1 CD +ACCEPTOR O C +IC -C CA *N HN 1.3477 123.9300 180.0000 114.4500 0.9984 +IC -C N CA C 1.3477 123.9300 180.0000 106.5700 1.5180 +IC N CA C +N 1.4506 106.5700 180.0000 117.7200 1.3463 +IC +N CA *C O 1.3463 117.7200 180.0000 120.5900 1.2291 +IC CA C +N +CA 1.5180 117.7200 180.0000 124.3500 1.4461 +IC N C *CA CB 1.4506 106.5700 121.9100 111.6800 1.5538 +IC N C *CA HA 1.4506 106.5700 -116.8200 107.5300 1.0832 +IC N CA CB CG 1.4506 111.4400 180.0000 115.5200 1.5534 +IC CG CA *CB HB1 1.5534 115.5200 120.9300 106.8000 1.1147 +IC CG CA *CB HB2 1.5534 115.5200 -124.5800 109.3400 1.1140 +IC CA CB CG CD 1.5538 115.5200 180.0000 112.5000 1.5320 +IC CD CB *CG HG1 1.5320 112.5000 118.6900 110.4100 1.1112 +IC CD CB *CG HG2 1.5320 112.5000 -121.9100 110.7400 1.1094 +IC CB CG CD OE1 1.5534 112.5000 180.0000 121.5200 1.2294 +IC OE1 CG *CD NE2 1.2294 121.5200 179.5700 116.8400 1.3530 +IC CG CD NE2 HE21 1.5320 116.8400 -179.7200 116.8600 0.9959 +IC HE21 CD *NE2 HE22 0.9959 116.8600 -178.9100 119.8300 0.9943 + +RESI GLU -1.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 HG1 OE1 +ATOM HA HB1 0.09 ! | | | // +GROUP ! HA-CA--CB--CG--CD +ATOM CB CT2A -0.18 ! | | | \ +ATOM HB1 HA2 0.09 ! | HB2 HG2 OE2(-) +ATOM HB2 HA2 0.09 ! O=C +GROUP ! | +ATOM CG CT2 -0.28 +ATOM HG1 HA2 0.09 +ATOM HG2 HA2 0.09 +ATOM CD CC 0.62 +ATOM OE1 OC -0.76 +ATOM OE2 OC -0.76 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB CD CG OE2 CD +BOND N HN N CA C CA +BOND C +N CA HA CB HB1 CB HB2 CG HG1 +BOND CG HG2 +DOUBLE O C CD OE1 +IMPR N -C CA HN C CA +N O +IMPR CD CG OE2 OE1 +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR OE1 CD +ACCEPTOR OE2 CD +ACCEPTOR O C +IC -C CA *N HN 1.3471 124.4500 180.0000 113.9900 0.9961 +IC -C N CA C 1.3471 124.4500 180.0000 107.2700 1.5216 +IC N CA C +N 1.4512 107.2700 180.0000 117.2500 1.3501 +IC +N CA *C O 1.3501 117.2500 180.0000 121.0700 1.2306 +IC CA C +N +CA 1.5216 117.2500 180.0000 124.3000 1.4530 +IC N C *CA CB 1.4512 107.2700 121.9000 111.7100 1.5516 +IC N C *CA HA 1.4512 107.2700 -118.0600 107.2600 1.0828 +IC N CA CB CG 1.4512 111.0400 180.0000 115.6900 1.5557 +IC CG CA *CB HB1 1.5557 115.6900 121.2200 108.1600 1.1145 +IC CG CA *CB HB2 1.5557 115.6900 -123.6500 109.8100 1.1131 +IC CA CB CG CD 1.5516 115.6900 180.0000 115.7300 1.5307 +IC CD CB *CG HG1 1.5307 115.7300 117.3800 109.5000 1.1053 +IC CD CB *CG HG2 1.5307 115.7300 -121.9600 111.0000 1.1081 +IC CB CG CD OE1 1.5557 115.7300 180.0000 114.9900 1.2590 +IC OE1 CG *CD OE2 1.2590 114.9900 -179.1000 120.0800 1.2532 + +RESI GLY 0.00 +!GROUP +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! N-H +ATOM CA CT2 -0.02 ! | +ATOM HA1 HB2 0.09 ! | +ATOM HA2 HB2 0.09 ! HA1-CA-HA2 +GROUP ! | +ATOM C C 0.51 ! | +ATOM O O -0.51 ! C=O + ! | +BOND N HN N CA C CA +BOND C +N CA HA1 CA HA2 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR O C +IC -C CA *N HN 1.3475 122.8200 180.0000 115.6200 0.9992 +IC -C N CA C 1.3475 122.8200 180.0000 108.9400 1.4971 +IC N CA C +N 1.4553 108.9400 180.0000 117.6000 1.3479 +IC +N CA *C O 1.3479 117.6000 180.0000 120.8500 1.2289 +IC CA C +N +CA 1.4971 117.6000 180.0000 124.0800 1.4560 +IC N C *CA HA1 1.4553 108.9400 117.8600 108.0300 1.0814 +IC N C *CA HA2 1.4553 108.9400 -118.1200 107.9500 1.0817 +PATCHING FIRS GLYP + +RESI HSD 0.00 ! neutral HIS, proton on ND1 +GROUP +ATOM N NH1 -0.47 ! | HD1 HE1 +ATOM HN H 0.31 ! HN-N | / +ATOM CA CT1 0.07 ! | HB1 ND1--CE1 +ATOM HA HB1 0.09 ! | | / || +GROUP ! HA-CA--CB--CG || +ATOM CB CT2 -0.09 ! | | \\ || +ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2 +ATOM HB2 HA2 0.09 ! O=C | +ATOM ND1 NR1 -0.36 ! | HD2 +ATOM HD1 H 0.32 +ATOM CG CPH1 -0.05 +GROUP +ATOM CE1 CPH2 0.25 +ATOM HE1 HR1 0.13 +ATOM NE2 NR2 -0.70 +ATOM CD2 CPH1 0.22 +ATOM HD2 HR3 0.10 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB ND1 CG CE1 ND1 +BOND NE2 CD2 N HN N CA +BOND C CA C +N CA HA CB HB1 +BOND CB HB2 ND1 HD1 CD2 HD2 CE1 HE1 +DOUBLE O C CG CD2 CE1 NE2 +IMPR ND1 CG CE1 HD1 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1 +IMPR ND1 CE1 CG HD1 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1 +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HD1 ND1 +ACCEPTOR NE2 +ACCEPTOR O C +IC -C CA *N HN 1.3475 123.2700 180.0000 115.2100 0.9988 +IC -C N CA C 1.3475 123.2700 180.0000 107.7000 1.5166 +IC N CA C +N 1.4521 107.7000 180.0000 117.5700 1.3509 +IC +N CA *C O 1.3509 117.5700 180.0000 120.2400 1.2273 +IC CA C +N +CA 1.5166 117.5700 180.0000 123.7200 1.4545 +IC N C *CA CB 1.4521 107.7000 122.4600 109.9900 1.5519 +IC N C *CA HA 1.4521 107.7000 -117.4900 107.3700 1.0830 +IC N CA CB CG 1.4521 112.1200 180.0000 114.0500 1.5041 +IC CG CA *CB HB1 1.5041 114.0500 121.1700 109.0100 1.1118 +IC CG CA *CB HB2 1.5041 114.0500 -122.3600 109.5300 1.1121 +IC CA CB CG ND1 1.5519 114.0500 90.0000 124.1000 1.3783 +IC ND1 CB *CG CD2 1.3783 124.1000 -171.2900 129.6000 1.3597 +IC CB CG ND1 CE1 1.5041 124.1000 -173.2100 107.0300 1.3549 +IC CB CG CD2 NE2 1.5041 129.6000 171.9900 110.0300 1.3817 +IC NE2 ND1 *CE1 HE1 1.3166 111.6300 -179.6300 123.8900 1.0932 +IC CE1 CG *ND1 HD1 1.3549 107.0300 -174.6500 126.2600 1.0005 +IC NE2 CG *CD2 HD2 1.3817 110.0300 -177.8500 129.6300 1.0834 + +RESI HSE 0.00 ! neutral His, proton on NE2 +GROUP +ATOM N NH1 -0.47 ! | HE1 +ATOM HN H 0.31 ! HN-N __ / +ATOM CA CT1 0.07 ! | HB1 ND1--CE1 +ATOM HA HB1 0.09 ! | | / | +GROUP ! HA-CA--CB--CG | +ATOM CB CT2 -0.08 ! | | \\ | +ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2 +ATOM HB2 HA2 0.09 ! O=C | \ +ATOM ND1 NR2 -0.70 ! | HD2 HE2 +ATOM CG CPH1 0.22 +ATOM CE1 CPH2 0.25 +ATOM HE1 HR1 0.13 +GROUP +ATOM NE2 NR1 -0.36 +ATOM HE2 H 0.32 +ATOM CD2 CPH1 -0.05 +ATOM HD2 HR3 0.09 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB ND1 CG +BOND NE2 CD2 N HN N CA +BOND C CA C +N NE2 CE1 CA HA CB HB1 +BOND CB HB2 NE2 HE2 CD2 HD2 CE1 HE1 +DOUBLE O C CD2 CG CE1 ND1 +IMPR NE2 CD2 CE1 HE2 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1 +IMPR NE2 CE1 CD2 HE2 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1 +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HE2 NE2 +ACCEPTOR ND1 +ACCEPTOR O C +IC -C CA *N HN 1.3472 124.1600 180.0000 114.3600 0.9991 +IC -C N CA C 1.3472 124.1600 180.0000 106.4300 1.5166 +IC N CA C +N 1.4532 106.4300 180.0000 116.9700 1.3446 +IC +N CA *C O 1.3446 116.9700 180.0000 120.6800 1.2290 +IC CA C +N +CA 1.5166 116.9700 180.0000 124.9500 1.4505 +IC N C *CA CB 1.4532 106.4300 123.5200 111.6700 1.5578 +IC N C *CA HA 1.4532 106.4300 -116.4900 107.0800 1.0833 +IC N CA CB CG 1.4532 112.8200 180.0000 116.9400 1.5109 +IC CG CA *CB HB1 1.5109 116.9400 119.8000 107.9100 1.1114 +IC CG CA *CB HB2 1.5109 116.9400 -124.0400 109.5000 1.1101 +IC CA CB CG ND1 1.5578 116.9400 90.0000 120.1700 1.3859 +IC ND1 CB *CG CD2 1.3859 120.1700 -178.2600 129.7100 1.3596 +IC CB CG ND1 CE1 1.5109 120.1700 -179.2000 105.2000 1.3170 +IC CB CG CD2 NE2 1.5109 129.7100 178.6600 105.8000 1.3782 +IC NE2 ND1 *CE1 HE1 1.3539 111.7600 179.6900 124.5800 1.0929 +IC CE1 CD2 *NE2 HE2 1.3539 107.1500 -178.6900 125.8600 0.9996 +IC NE2 CG *CD2 HD2 1.3782 105.8000 -179.3500 129.8900 1.0809 + +RESI HSP 1.00 ! Protonated His +GROUP +ATOM N NH1 -0.47 ! | HD1 HE1 +ATOM HN H 0.31 ! HN-N | / +ATOM CA CT1 0.07 ! | HB1 ND1--CE1 +ATOM HA HB1 0.09 ! | | / || +GROUP ! HA-CA--CB--CG || +ATOM CB CT2A -0.05 ! | | \\ || +ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2(+) +ATOM HB2 HA2 0.09 ! O=C | \ +ATOM CD2 CPH1 0.19 ! | HD2 HE2 +ATOM HD2 HR1 0.13 +ATOM CG CPH1 0.19 +GROUP +ATOM NE2 NR3 -0.51 +ATOM HE2 H 0.44 +ATOM ND1 NR3 -0.51 +ATOM HD1 H 0.44 +ATOM CE1 CPH2 0.32 +ATOM HE1 HR2 0.18 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB ND1 CG CE1 ND1 +BOND NE2 CD2 N HN N CA +BOND C CA C +N CA HA CB HB1 +BOND CB HB2 ND1 HD1 NE2 HE2 CD2 HD2 CE1 HE1 +DOUBLE O C CD2 CG NE2 CE1 +IMPR ND1 CG CE1 HD1 ND1 CE1 CG HD1 +IMPR NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2 +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HD1 ND1 +DONOR HE2 NE2 +ACCEPTOR O C +IC -C CA *N HN 1.3489 123.9300 180.0000 118.8000 1.0041 +IC -C N CA C 1.3489 123.9300 180.0000 112.0300 1.5225 +IC N CA C +N 1.4548 112.0300 180.0000 116.4900 1.3464 +IC +N CA *C O 1.3464 116.4900 180.0000 121.2000 1.2284 +IC CA C +N +CA 1.5225 116.4900 180.0000 124.2400 1.4521 +IC N C *CA CB 1.4548 112.0300 125.1300 109.3800 1.5533 +IC N C *CA HA 1.4548 112.0300 -119.2000 106.7200 1.0832 +IC N CA CB CG 1.4548 112.2500 180.0000 114.1800 1.5168 +IC CG CA *CB HB1 1.5168 114.1800 122.5000 108.9900 1.1116 +IC CG CA *CB HB2 1.5168 114.1800 -121.5100 108.9700 1.1132 +IC CA CB CG ND1 1.5533 114.1800 90.0000 122.9400 1.3718 +IC ND1 CB *CG CD2 1.3718 122.9400 -165.2600 128.9300 1.3549 +IC CB CG ND1 CE1 1.5168 122.9400 -167.6200 108.9000 1.3262 +IC CB CG CD2 NE2 1.5168 128.9300 167.1300 106.9300 1.3727 +IC NE2 ND1 *CE1 HE1 1.3256 108.5000 178.3900 125.7600 1.0799 +IC CE1 CD2 *NE2 HE2 1.3256 108.8200 -172.9400 125.5200 1.0020 +IC CE1 CG *ND1 HD1 1.3262 108.9000 171.4900 126.0900 1.0018 +IC NE2 CG *CD2 HD2 1.3727 106.9300 -174.4900 128.4100 1.0867 + +RESI ILE 0.00 +GROUP +ATOM N NH1 -0.47 ! | HG21 HG22 +ATOM HN H 0.31 ! HN-N | / +ATOM CA CT1 0.07 ! | CG2--HG23 +ATOM HA HB1 0.09 ! | / +GROUP ! HA-CA--CB-HB HD1 +ATOM CB CT1 -0.09 ! | \ / +ATOM HB HA1 0.09 ! | CG1--CD--HD2 +GROUP ! O=C / \ \ +ATOM CG2 CT3 -0.27 ! | HG11 HG12 HD3 +ATOM HG21 HA3 0.09 +ATOM HG22 HA3 0.09 +ATOM HG23 HA3 0.09 +GROUP +ATOM CG1 CT2 -0.18 +ATOM HG11 HA2 0.09 +ATOM HG12 HA2 0.09 +GROUP +ATOM CD CT3 -0.27 +ATOM HD1 HA3 0.09 +ATOM HD2 HA3 0.09 +ATOM HD3 HA3 0.09 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG1 CB CG2 CB CD CG1 +BOND N HN N CA C CA C +N +BOND CA HA CB HB CG1 HG11 CG1 HG12 CG2 HG21 +BOND CG2 HG22 CG2 HG23 CD HD1 CD HD2 CD HD3 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR O C +IC -C CA *N HN 1.3470 124.1600 180.0000 114.1900 0.9978 +IC -C N CA C 1.3470 124.1600 180.0000 106.3500 1.5190 +IC N CA C +N 1.4542 106.3500 180.0000 117.9700 1.3465 +IC +N CA *C O 1.3465 117.9700 180.0000 120.5900 1.2300 +IC CA C +N +CA 1.5190 117.9700 180.0000 124.2100 1.4467 +IC N C *CA CB 1.4542 106.3500 124.2200 112.9300 1.5681 +IC N C *CA HA 1.4542 106.3500 -115.6300 106.8100 1.0826 +IC N CA CB CG1 1.4542 112.7900 180.0000 113.6300 1.5498 +IC CG1 CA *CB HB 1.5498 113.6300 114.5500 104.4800 1.1195 +IC CG1 CA *CB CG2 1.5498 113.6300 -130.0400 113.9300 1.5452 +IC CA CB CG2 HG21 1.5681 113.9300 -171.3000 110.6100 1.1100 +IC HG21 CB *CG2 HG22 1.1100 110.6100 119.3500 110.9000 1.1102 +IC HG21 CB *CG2 HG23 1.1100 110.6100 -120.0900 110.9700 1.1105 +IC CA CB CG1 CD 1.5681 113.6300 180.0000 114.0900 1.5381 +IC CD CB *CG1 HG11 1.5381 114.0900 122.3600 109.7800 1.1130 +IC CD CB *CG1 HG12 1.5381 114.0900 -120.5900 108.8900 1.1141 +IC CB CG1 CD HD1 1.5498 114.0900 -176.7800 110.3100 1.1115 +IC HD1 CG1 *CD HD2 1.1115 110.3100 119.7500 110.6500 1.1113 +IC HD1 CG1 *CD HD3 1.1115 110.3100 -119.7000 111.0200 1.1103 + +RESI LEU 0.00 +GROUP +ATOM N NH1 -0.47 ! | HD11 HD12 +ATOM HN H 0.31 ! HN-N | / +ATOM CA CT1 0.07 ! | HB1 CD1--HD13 +ATOM HA HB1 0.09 ! | | / +GROUP ! HA-CA--CB--CG-HG +ATOM CB CT2 -0.18 ! | | \ +ATOM HB1 HA2 0.09 ! | HB2 CD2--HD23 +ATOM HB2 HA2 0.09 ! O=C | \ +GROUP ! | HD21 HD22 +ATOM CG CT1 -0.09 +ATOM HG HA1 0.09 +GROUP +ATOM CD1 CT3 -0.27 +ATOM HD11 HA3 0.09 +ATOM HD12 HA3 0.09 +ATOM HD13 HA3 0.09 +GROUP +ATOM CD2 CT3 -0.27 +ATOM HD21 HA3 0.09 +ATOM HD22 HA3 0.09 +ATOM HD23 HA3 0.09 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB CD1 CG CD2 CG +BOND N HN N CA C CA C +N +BOND CA HA CB HB1 CB HB2 CG HG CD1 HD11 +BOND CD1 HD12 CD1 HD13 CD2 HD21 CD2 HD22 CD2 HD23 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR O C +IC -C CA *N HN 1.3474 124.3100 180.0000 114.2600 0.9979 +IC -C N CA C 1.3474 124.3100 180.0000 106.0500 1.5184 +IC N CA C +N 1.4508 106.0500 180.0000 117.9300 1.3463 +IC +N CA *C O 1.3463 117.9300 180.0000 120.5600 1.2299 +IC CA C +N +CA 1.5184 117.9300 180.0000 124.2600 1.4467 +IC N C *CA CB 1.4508 106.0500 121.5200 112.1200 1.5543 +IC N C *CA HA 1.4508 106.0500 -116.5000 107.5700 1.0824 +IC N CA CB CG 1.4508 111.1900 180.0000 117.4600 1.5472 +IC CG CA *CB HB1 1.5472 117.4600 120.9800 107.1700 1.1145 +IC CG CA *CB HB2 1.5472 117.4600 -124.6700 108.9800 1.1126 +IC CA CB CG CD1 1.5543 117.4600 180.0000 110.4800 1.5361 +IC CD1 CB *CG CD2 1.5361 110.4800 120.0000 112.5700 1.5360 +IC CD1 CD2 *CG HG 1.5361 110.2600 120.0000 108.0200 1.1168 +IC CB CG CD1 HD11 1.5472 110.4800 177.3300 110.5400 1.1111 +IC HD11 CG *CD1 HD12 1.1111 110.5400 119.9600 110.6200 1.1112 +IC HD11 CG *CD1 HD13 1.1111 110.5400 -119.8500 110.6900 1.1108 +IC CB CG CD2 HD21 1.5472 112.5700 178.9600 110.3200 1.1116 +IC HD21 CG *CD2 HD22 1.1116 110.3200 119.7100 111.6900 1.1086 +IC HD21 CG *CD2 HD23 1.1116 110.3200 -119.6100 110.4900 1.1115 + +RESI LYS 1.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 HG1 HD1 HE1 HZ1 +ATOM HA HB1 0.09 ! | | | | | / +GROUP ! HA-CA--CB--CG--CD--CE--NZ--HZ2 +ATOM CB CT2 -0.18 ! | | | | | \ +ATOM HB1 HA2 0.09 ! | HB2 HG2 HD2 HE2 HZ3 +ATOM HB2 HA2 0.09 ! O=C +GROUP ! | +ATOM CG CT2 -0.18 +ATOM HG1 HA2 0.09 +ATOM HG2 HA2 0.09 +GROUP +ATOM CD CT2 -0.18 +ATOM HD1 HA2 0.09 +ATOM HD2 HA2 0.09 +GROUP +ATOM CE CT2 0.21 +ATOM HE1 HA2 0.05 +ATOM HE2 HA2 0.05 +ATOM NZ NH3 -0.30 +ATOM HZ1 HC 0.33 +ATOM HZ2 HC 0.33 +ATOM HZ3 HC 0.33 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB CD CG CE CD NZ CE +BOND N HN N CA C CA +BOND C +N CA HA CB HB1 CB HB2 CG HG1 +BOND CG HG2 CD HD1 CD HD2 CE HE1 CE HE2 +DOUBLE O C +BOND NZ HZ1 NZ HZ2 NZ HZ3 +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HZ1 NZ +DONOR HZ2 NZ +DONOR HZ3 NZ +ACCEPTOR O C +IC -C CA *N HN 1.3482 123.5700 180.0000 115.1100 0.9988 +IC -C N CA C 1.3482 123.5700 180.0000 107.2900 1.5187 +IC N CA C +N 1.4504 107.2900 180.0000 117.2700 1.3478 +IC +N CA *C O 1.3478 117.2700 180.0000 120.7900 1.2277 +IC CA C +N +CA 1.5187 117.2700 180.0000 124.9100 1.4487 +IC N C *CA CB 1.4504 107.2900 122.2300 111.3600 1.5568 +IC N C *CA HA 1.4504 107.2900 -116.8800 107.3600 1.0833 +IC N CA CB CG 1.4504 111.4700 180.0000 115.7600 1.5435 +IC CG CA *CB HB1 1.5435 115.7600 120.9000 107.1100 1.1146 +IC CG CA *CB HB2 1.5435 115.7600 -124.4800 108.9900 1.1131 +IC CA CB CG CD 1.5568 115.7600 180.0000 113.2800 1.5397 +IC CD CB *CG HG1 1.5397 113.2800 120.7400 109.1000 1.1138 +IC CD CB *CG HG2 1.5397 113.2800 -122.3400 108.9900 1.1143 +IC CB CG CD CE 1.5435 113.2800 180.0000 112.3300 1.5350 +IC CE CG *CD HD1 1.5350 112.3300 122.2500 108.4100 1.1141 +IC CE CG *CD HD2 1.5350 112.3300 -121.5900 108.1300 1.1146 +IC CG CD CE NZ 1.5397 112.3300 180.0000 110.4600 1.4604 +IC NZ CD *CE HE1 1.4604 110.4600 119.9100 110.5100 1.1128 +IC NZ CD *CE HE2 1.4604 110.4600 -120.0200 110.5700 1.1123 +IC CD CE NZ HZ1 1.5350 110.4600 179.9200 110.0200 1.0404 +IC HZ1 CE *NZ HZ2 1.0404 110.0200 120.2700 109.5000 1.0402 +IC HZ1 CE *NZ HZ3 1.0404 110.0200 -120.1300 109.4000 1.0401 + +RESI MET 0.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 HG1 HE1 +ATOM HA HB1 0.09 ! | | | | +GROUP ! HA-CA--CB--CG--SD--CE--HE3 +ATOM CB CT2 -0.18 ! | | | | +ATOM HB1 HA2 0.09 ! | HB2 HG2 HE2 +ATOM HB2 HA2 0.09 ! O=C +GROUP ! | +ATOM CG CT2 -0.14 +ATOM HG1 HA2 0.09 +ATOM HG2 HA2 0.09 +ATOM SD S -0.09 +ATOM CE CT3 -0.22 +ATOM HE1 HA3 0.09 +ATOM HE2 HA3 0.09 +ATOM HE3 HA3 0.09 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB SD CG CE SD +BOND N HN N CA C CA C +N +BOND CA HA CB HB1 CB HB2 CG HG1 CG HG2 +BOND CE HE1 CE HE2 CE HE3 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR O C +IC -C CA *N HN 1.3478 124.2100 180.0000 114.3900 0.9978 +IC -C N CA C 1.3478 124.2100 180.0000 106.3100 1.5195 +IC N CA C +N 1.4510 106.3100 180.0000 117.7400 1.3471 +IC +N CA *C O 1.3471 117.7400 180.0000 120.6400 1.2288 +IC CA C +N +CA 1.5195 117.7400 180.0000 124.5200 1.4471 +IC N C *CA CB 1.4510 106.3100 121.6200 111.8800 1.5546 +IC N C *CA HA 1.4510 106.3100 -116.9800 107.5700 1.0832 +IC N CA CB CG 1.4510 111.2500 180.0000 115.9200 1.5460 +IC CG CA *CB HB1 1.5460 115.9200 120.5600 106.9000 1.1153 +IC CG CA *CB HB2 1.5460 115.9200 -124.8000 109.3800 1.1129 +IC CA CB CG SD 1.5546 115.9200 180.0000 110.2800 1.8219 +IC SD CB *CG HG1 1.8219 110.2800 120.5000 110.3400 1.1106 +IC SD CB *CG HG2 1.8219 110.2800 -121.1600 109.6400 1.1119 +IC CB CG SD CE 1.5460 110.2800 180.0000 98.9400 1.8206 +IC CG SD CE HE1 1.8219 98.9400 -179.4200 110.9100 1.1111 +IC HE1 SD *CE HE2 1.1111 110.9100 119.9500 111.0300 1.1115 +IC HE1 SD *CE HE3 1.1111 110.9100 -119.9500 111.0900 1.1112 + +RESI PHE 0.00 +GROUP +ATOM N NH1 -0.47 ! | HD1 HE1 +ATOM HN H 0.31 ! HN-N | | +ATOM CA CT1 0.07 ! | HB1 CD1--CE1 +ATOM HA HB1 0.09 ! | | // \\ +GROUP ! HA-CA--CB--CG CZ--HZ +ATOM CB CT2 -0.18 ! | | \ __ / +ATOM HB1 HA2 0.09 ! | HB2 CD2--CE2 +ATOM HB2 HA2 0.09 ! O=C | | +GROUP ! | HD2 HE2 +ATOM CG CA 0.00 +GROUP +ATOM CD1 CA -0.115 +ATOM HD1 HP 0.115 +GROUP +ATOM CE1 CA -0.115 +ATOM HE1 HP 0.115 +GROUP +ATOM CZ CA -0.115 +ATOM HZ HP 0.115 +GROUP +ATOM CD2 CA -0.115 +ATOM HD2 HP 0.115 +GROUP +ATOM CE2 CA -0.115 +ATOM HE2 HP 0.115 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB CD2 CG CE1 CD1 +BOND CZ CE2 N HN +BOND N CA C CA C +N CA HA +BOND CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1 +DOUBLE O C CD1 CG CZ CE1 CE2 CD2 +BOND CE2 HE2 CZ HZ +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR O C +IC -C CA *N HN 1.3476 123.8900 180.0000 114.4700 0.9987 +IC -C N CA C 1.3476 123.8900 180.0000 106.3800 1.5229 +IC N CA C +N 1.4504 106.3800 180.0000 117.6500 1.3483 +IC +N CA *C O 1.3483 117.6500 180.0000 120.4900 1.2287 +IC CA C +N +CA 1.5229 117.6500 180.0000 124.1000 1.4523 +IC N C *CA CB 1.4504 106.3800 122.4900 112.4500 1.5594 +IC N C *CA HA 1.4504 106.3800 -115.6300 107.0500 1.0832 +IC N CA CB CG 1.4504 111.6300 180.0000 112.7600 1.5109 +IC CG CA *CB HB1 1.5109 112.7600 118.2700 109.1000 1.1119 +IC CG CA *CB HB2 1.5109 112.7600 -123.8300 111.1100 1.1113 +IC CA CB CG CD1 1.5594 112.7600 90.0000 120.3200 1.4059 +IC CD1 CB *CG CD2 1.4059 120.3200 -177.9600 120.7600 1.4062 +IC CB CG CD1 CE1 1.5109 120.3200 -177.3700 120.6300 1.4006 +IC CE1 CG *CD1 HD1 1.4006 120.6300 179.7000 119.6500 1.0814 +IC CB CG CD2 CE2 1.5109 120.7600 177.2000 120.6200 1.4002 +IC CE2 CG *CD2 HD2 1.4002 120.6200 -178.6900 119.9900 1.0811 +IC CG CD1 CE1 CZ 1.4059 120.6300 -0.1200 119.9300 1.4004 +IC CZ CD1 *CE1 HE1 1.4004 119.9300 -179.6900 120.0100 1.0808 +IC CZ CD2 *CE2 HE2 1.4000 119.9600 -179.9300 119.8700 1.0811 +IC CE1 CE2 *CZ HZ 1.4004 119.9800 179.5100 119.9700 1.0807 + +RESI PRO 0.00 +GROUP ! HD1 HD2 +ATOM N N -0.29 ! | \ / +ATOM CD CP3 0.00 ! N---CD HG1 ATOM CA CP1 0.02 +ATOM HD1 HA2 0.09 ! | \ / +ATOM HD2 HA2 0.09 ! | CG +ATOM CA CP1 0.02 ! | / \ +ATOM HA HB1 0.09 ! HA-CA--CB HG2 +GROUP ! | / \ +ATOM CB CP2 -0.18 ! | HB1 HB2 +ATOM HB1 HA2 0.09 ! O=C +ATOM HB2 HA2 0.09 ! | +GROUP +ATOM CG CP2 -0.18 +ATOM HG1 HA2 0.09 +ATOM HG2 HA2 0.09 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND C CA C +N +BOND N CA CA CB CB CG CG CD N CD +BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB +DOUBLE O C +IMPR N -C CA CD +IMPR C CA +N O +CMAP -C N CA C N CA C +N +ACCEPTOR O C +IC -C CA *N CD 1.3366 122.9400 178.5100 112.7500 1.4624 +IC -C N CA C 1.3366 122.9400 -76.1200 110.8600 1.5399 +IC N CA C +N 1.4585 110.8600 180.0000 114.7500 1.3569 +IC +N CA *C O 1.3569 114.7500 177.1500 120.4600 1.2316 +IC CA C +N +CA 1.5399 116.1200 180.0000 124.8900 1.4517 +IC N C *CA CB 1.4585 110.8600 113.7400 111.7400 1.5399 +IC N C *CA HA 1.4585 110.8600 -122.4000 109.0900 1.0837 +IC N CA CB CG 1.4585 102.5600 31.6100 104.3900 1.5322 +IC CA CB CG CD 1.5399 104.3900 -34.5900 103.2100 1.5317 +IC CA CG *CB HB1 1.4585 102.5600 120.0000 109.0200 1.1131 +IC CA CG *CB HB2 1.4585 102.5600 -120.0000 109.0200 1.1131 +IC CB CD *CG HG1 1.5399 104.3900 120.0000 112.9500 1.1077 +IC CB CD *CG HG2 1.5399 104.3900 -120.0000 109.2200 1.1143 +IC N CG *CD HD1 1.5322 103.2100 120.0000 110.0300 1.1137 +IC N CG *CD HD2 1.5322 103.2100 -120.0000 110.0000 1.1144 +PATCHING FIRS PROP + +RESI SER 0.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 +ATOM HA HB1 0.09 ! | | +GROUP ! HA-CA--CB--OG +ATOM CB CT2 0.05 ! | | \ +ATOM HB1 HA2 0.09 ! | HB2 HG1 +ATOM HB2 HA2 0.09 ! O=C +ATOM OG OH1 -0.66 ! | +ATOM HG1 H 0.43 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA OG CB N HN N CA +BOND C CA C +N CA HA CB HB1 +BOND CB HB2 OG HG1 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HG1 OG +ACCEPTOR OG +ACCEPTOR O C +IC -C CA *N HN 1.3474 124.3700 180.0000 114.1800 0.9999 +IC -C N CA C 1.3474 124.3700 180.0000 105.8100 1.5166 +IC N CA C +N 1.4579 105.8100 180.0000 117.7200 1.3448 +IC +N CA *C O 1.3448 117.7200 180.0000 120.2500 1.2290 +IC CA C +N +CA 1.5166 117.7200 180.0000 124.6300 1.4529 +IC N C *CA CB 1.4579 105.8100 124.7500 111.4000 1.5585 +IC N C *CA HA 1.4579 105.8100 -115.5600 107.3000 1.0821 +IC N CA CB OG 1.4579 114.2800 180.0000 112.4500 1.4341 +IC OG CA *CB HB1 1.4341 112.4500 119.3200 108.1000 1.1140 +IC OG CA *CB HB2 1.4341 112.4500 -123.8600 110.3800 1.1136 +IC CA CB OG HG1 1.5585 112.4500 165.9600 107.0800 0.9655 + +RESI THR 0.00 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | OG1--HG1 +ATOM HA HB1 0.09 ! | / +GROUP ! HA-CA--CB-HB +ATOM CB CT1 0.14 ! | \ +ATOM HB HA1 0.09 ! | CG2--HG21 +ATOM OG1 OH1 -0.66 ! O=C / \ +ATOM HG1 H 0.43 ! | HG21 HG22 +GROUP +ATOM CG2 CT3 -0.27 +ATOM HG21 HA3 0.09 +ATOM HG22 HA3 0.09 +ATOM HG23 HA3 0.09 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA OG1 CB CG2 CB N HN +BOND N CA C CA C +N CA HA +BOND CB HB OG1 HG1 CG2 HG21 CG2 HG22 CG2 HG23 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HG1 OG1 +ACCEPTOR OG1 +ACCEPTOR O C +IC -C CA *N HN 1.3471 124.1200 180.0000 114.2600 0.9995 +IC -C N CA C 1.3471 124.1200 180.0000 106.0900 1.5162 +IC N CA C +N 1.4607 106.0900 180.0000 117.6900 1.3449 +IC +N CA *C O 1.3449 117.6900 180.0000 120.3000 1.2294 +IC CA C +N +CA 1.5162 117.6900 180.0000 124.6600 1.4525 +IC N C *CA CB 1.4607 106.0900 126.4600 112.7400 1.5693 +IC N C *CA HA 1.4607 106.0900 -114.9200 106.5300 1.0817 +IC N CA CB OG1 1.4607 114.8100 180.0000 112.1600 1.4252 +IC OG1 CA *CB HB 1.4252 112.1600 116.3900 106.1100 1.1174 +IC OG1 CA *CB CG2 1.4252 112.1600 -124.1300 115.9100 1.5324 +IC CA CB OG1 HG1 1.5693 112.1600 -179.2800 105.4500 0.9633 +IC CA CB CG2 HG21 1.5693 115.9100 -173.6500 110.8500 1.1104 +IC HG21 CB *CG2 HG22 1.1104 110.8500 119.5100 110.4100 1.1109 +IC HG21 CB *CG2 HG23 1.1104 110.8500 -120.3900 111.1100 1.1113 + +RESI TRP 0.00 +GROUP +ATOM N NH1 -0.47 ! | HE3 +ATOM HN H 0.31 ! HN-N | +ATOM CA CT1 0.07 ! | HB1 CE3 +ATOM HA HB1 0.09 ! | | / \\ +GROUP ! HA-CA--CB---CG-----CD2 CZ3-HZ3 +ATOM CB CT2 -0.18 ! | | || || | +ATOM HB1 HA2 0.09 ! | HB2 CD1 CE2 CH2-HH2 +ATOM HB2 HA2 0.09 ! O=C / \ / \ // +GROUP ! | HD1 NE1 CZ2 +ATOM CG CY -0.03 ! | | +ATOM CD1 CA -0.15 ! HE1 HZ2 +ATOM HD1 HP 0.22 +ATOM NE1 NY -0.51 +ATOM HE1 H 0.37 +ATOM CE2 CPT 0.24 +ATOM CD2 CPT 0.11 +ATOM CE3 CAI -0.25 +ATOM HE3 HP 0.17 +ATOM CZ3 CA -0.20 +ATOM HZ3 HP 0.14 +ATOM CZ2 CAI -0.27 +ATOM HZ2 HP 0.16 +ATOM CH2 CA -0.14 +ATOM HH2 HP 0.14 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB CD2 CG NE1 CD1 +BOND CZ2 CE2 +BOND N HN N CA C CA C +N +BOND CZ3 CH2 CD2 CE3 NE1 CE2 CA HA CB HB1 +BOND CB HB2 CD1 HD1 NE1 HE1 CE3 HE3 CZ2 HZ2 +BOND CZ3 HZ3 CH2 HH2 +DOUBLE O C CD1 CG CE2 CD2 CZ3 CE3 CH2 CZ2 +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HE1 NE1 +ACCEPTOR O C +IC -C CA *N HN 1.3482 123.5100 180.0000 115.0200 0.9972 +IC -C N CA C 1.3482 123.5100 180.0000 107.6900 1.5202 +IC N CA C +N 1.4507 107.6900 180.0000 117.5700 1.3505 +IC +N CA *C O 1.3505 117.5700 180.0000 121.0800 1.2304 +IC CA C +N +CA 1.5202 117.5700 180.0000 124.8800 1.4526 +IC N C *CA CB 1.4507 107.6900 122.6800 111.2300 1.5560 +IC N C *CA HA 1.4507 107.6900 -117.0200 106.9200 1.0835 +IC N CA CB CG 1.4507 111.6800 180.0000 115.1400 1.5233 +IC CG CA *CB HB1 1.5233 115.1400 119.1700 107.8400 1.1127 +IC CG CA *CB HB2 1.5233 115.1400 -124.7300 109.8700 1.1118 +IC CA CB CG CD2 1.5560 115.1400 90.0000 123.9500 1.4407 +IC CD2 CB *CG CD1 1.4407 123.9500 -172.8100 129.1800 1.3679 +IC CD1 CG CD2 CE2 1.3679 106.5700 -0.0800 106.6500 1.4126 +IC CG CD2 CE2 NE1 1.4407 106.6500 0.1400 107.8700 1.3746 +IC CE2 CG *CD2 CE3 1.4126 106.6500 179.2100 132.5400 1.4011 +IC CE2 CD2 CE3 CZ3 1.4126 120.8000 -0.2000 118.1600 1.4017 +IC CD2 CE3 CZ3 CH2 1.4011 118.1600 0.1000 120.9700 1.4019 +IC CE3 CZ3 CH2 CZ2 1.4017 120.9700 0.0100 120.8700 1.4030 +IC CZ3 CD2 *CE3 HE3 1.4017 118.1600 -179.6200 121.8400 1.0815 +IC CH2 CE3 *CZ3 HZ3 1.4019 120.9700 -179.8200 119.4500 1.0811 +IC CZ2 CZ3 *CH2 HH2 1.4030 120.8700 -179.9200 119.5700 1.0811 +IC CE2 CH2 *CZ2 HZ2 1.3939 118.4200 179.8700 120.0800 1.0790 +IC CD1 CE2 *NE1 HE1 1.3752 108.8100 177.7800 124.6800 0.9767 +IC CG NE1 *CD1 HD1 1.3679 110.1000 178.1000 125.4300 1.0820 + +RESI TYR 0.00 +GROUP +ATOM N NH1 -0.47 ! | HD1 HE1 +ATOM HN H 0.31 ! HN-N | | +ATOM CA CT1 0.07 ! | HB1 CD1--CE1 +ATOM HA HB1 0.09 ! | | // \\ +GROUP ! HA-CA--CB--CG CZ--OH +ATOM CB CT2 -0.18 ! | | \ __ / \ +ATOM HB1 HA2 0.09 ! | HB2 CD2--CE2 HH +ATOM HB2 HA2 0.09 ! O=C | | +GROUP ! | HD2 HE2 +ATOM CG CA 0.00 +GROUP +ATOM CD1 CA -0.115 +ATOM HD1 HP 0.115 +GROUP +ATOM CE1 CA -0.115 +ATOM HE1 HP 0.115 +GROUP +ATOM CZ CA 0.11 +ATOM OH OH1 -0.54 +ATOM HH H 0.43 +GROUP +ATOM CD2 CA -0.115 +ATOM HD2 HP 0.115 +GROUP +ATOM CE2 CA -0.115 +ATOM HE2 HP 0.115 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG CB CD2 CG CE1 CD1 +BOND CZ CE2 OH CZ +BOND N HN N CA C CA C +N +BOND CA HA CB HB1 CB HB2 CD1 HD1 CD2 HD2 +BOND CE1 HE1 CE2 HE2 OH HH +DOUBLE O C CD1 CG CE1 CZ CE2 CD2 +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +DONOR HH OH +ACCEPTOR OH +ACCEPTOR O C +IC -C CA *N HN 1.3476 123.8100 180.0000 114.5400 0.9986 +IC -C N CA C 1.3476 123.8100 180.0000 106.5200 1.5232 +IC N CA C +N 1.4501 106.5200 180.0000 117.3300 1.3484 +IC +N CA *C O 1.3484 117.3300 180.0000 120.6700 1.2287 +IC CA C +N +CA 1.5232 117.3300 180.0000 124.3100 1.4513 +IC N C *CA CB 1.4501 106.5200 122.2700 112.3400 1.5606 +IC N C *CA HA 1.4501 106.5200 -116.0400 107.1500 1.0833 +IC N CA CB CG 1.4501 111.4300 180.0000 112.9400 1.5113 +IC CG CA *CB HB1 1.5113 112.9400 118.8900 109.1200 1.1119 +IC CG CA *CB HB2 1.5113 112.9400 -123.3600 110.7000 1.1115 +IC CA CB CG CD1 1.5606 112.9400 90.0000 120.4900 1.4064 +IC CD1 CB *CG CD2 1.4064 120.4900 -176.4600 120.4600 1.4068 +IC CB CG CD1 CE1 1.5113 120.4900 -175.4900 120.4000 1.4026 +IC CE1 CG *CD1 HD1 1.4026 120.4000 178.9400 119.8000 1.0814 +IC CB CG CD2 CE2 1.5113 120.4600 175.3200 120.5600 1.4022 +IC CE2 CG *CD2 HD2 1.4022 120.5600 -177.5700 119.9800 1.0813 +IC CG CD1 CE1 CZ 1.4064 120.4000 -0.1900 120.0900 1.3978 +IC CZ CD1 *CE1 HE1 1.3978 120.0900 179.6400 120.5800 1.0799 +IC CZ CD2 *CE2 HE2 1.3979 119.9200 -178.6900 119.7600 1.0798 +IC CE1 CE2 *CZ OH 1.3978 120.0500 -178.9800 120.2500 1.4063 +IC CE1 CZ OH HH 1.3978 119.6800 175.4500 107.4700 0.9594 + +RESI VAL 0.00 +GROUP +ATOM N NH1 -0.47 ! | HG11 HG12 +ATOM HN H 0.31 ! HN-N | / +ATOM CA CT1 0.07 ! | CG1--HG13 +ATOM HA HB1 0.09 ! | / +GROUP ! HA-CA--CB-HB +ATOM CB CT1 -0.09 ! | \ +ATOM HB HA1 0.09 ! | CG2--HG21 +GROUP ! O=C / \ +ATOM CG1 CT3 -0.27 ! | HG21 HG22 +ATOM HG11 HA3 0.09 +ATOM HG12 HA3 0.09 +ATOM HG13 HA3 0.09 +GROUP +ATOM CG2 CT3 -0.27 +ATOM HG21 HA3 0.09 +ATOM HG22 HA3 0.09 +ATOM HG23 HA3 0.09 +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA CG1 CB CG2 CB N HN +BOND N CA C CA C +N CA HA +BOND CB HB CG1 HG11 CG1 HG12 CG1 HG13 CG2 HG21 +BOND CG2 HG22 CG2 HG23 +DOUBLE O C +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR O C +IC -C CA *N HN 1.3482 124.5700 180.0000 114.4100 0.9966 +IC -C N CA C 1.3482 124.5700 180.0000 105.5400 1.5180 +IC N CA C +N 1.4570 105.5400 180.0000 117.8300 1.3471 +IC +N CA *C O 1.3471 117.8300 180.0000 120.7000 1.2297 +IC CA C +N +CA 1.5180 117.8300 180.0000 124.0800 1.4471 +IC N C *CA CB 1.4570 105.5400 122.9500 111.2300 1.5660 +IC N C *CA HA 1.4570 105.5400 -117.2400 107.4600 1.0828 +IC N CA CB CG1 1.4570 113.0500 180.0000 113.9700 1.5441 +IC CG1 CA *CB CG2 1.5441 113.9700 123.9900 112.1700 1.5414 +IC CG1 CA *CB HB 1.5441 113.9700 -119.1700 107.5700 1.1178 +IC CA CB CG1 HG11 1.5660 113.9700 177.8300 110.3000 1.1114 +IC HG11 CB *CG1 HG12 1.1114 110.3000 119.2500 111.6700 1.1097 +IC HG11 CB *CG1 HG13 1.1114 110.3000 -119.4900 110.7000 1.1110 +IC CA CB CG2 HG21 1.5660 112.1700 -177.7800 110.7100 1.1108 +IC HG21 CB *CG2 HG22 1.1108 110.7100 120.0800 110.5600 1.1115 +IC HG21 CB *CG2 HG23 1.1108 110.7100 -119.5500 111.2300 1.1098 + +RESI ALAD 0.00 ! Alanine dipeptide +GROUP +ATOM CL CT3 -0.27 +ATOM HL1 HA3 0.09 +ATOM HL2 HA3 0.09 +ATOM HL3 HA3 0.09 +GROUP +ATOM CLP C 0.51 +ATOM OL O -0.51 +GROUP +ATOM NL NH1 -0.47 +ATOM HL H 0.31 +ATOM CA CT1 0.07 +ATOM HA HB1 0.09 +GROUP +ATOM CB CT3 -0.27 ! HL1 OL OR HR1 +ATOM HB1 HA3 0.09 ! \ || HL HA || HR / +ATOM HB2 HA3 0.09 ! \ || | | || | / +ATOM HB3 HA3 0.09 ! HL2---CL--CLP--NL--CA--CRP--NR---CR---HR2 +GROUP ! / | \ +ATOM CRP C 0.51 ! / HB1--CB--HB3 \ +ATOM OR O -0.51 ! HL3 | HR3 +GROUP ! HB2 +ATOM NR NH1 -0.47 +ATOM HR H 0.31 +ATOM CR CT3 -0.11 +ATOM HR1 HA3 0.09 +ATOM HR2 HA3 0.09 +ATOM HR3 HA3 0.09 + +BOND CL CLP CLP NL NL CA +BOND CA CRP CRP NR NR CR +DOUBLE CLP OL CRP OR +BOND NL HL NR HR +BOND CA HA CA CB +BOND CL HL1 CL HL2 CL HL3 +BOND CB HB1 CB HB2 CB HB3 +BOND CR HR1 CR HR2 CR HR3 +IMPR CLP CL NL OL NL CLP CA HL +IMPR CRP CA NR OR NR CRP CR HR + +CMAP CLP NL CA CRP NL CA CRP NR + +ic clp nl ca crp 0.0 0.0 180.0 0.0 0.0 ! Phi +ic ca clp *nl hl 0.0 0.0 180.0 0.0 0.0 +ic hl nl ca crp 0.0 0.0 0.0 0.0 0.0 +ic nl ca crp nr 0.0 0.0 180.0 0.0 0.0 ! Psi +ic ca nr *crp or 0.0 0.0 180.0 0.0 0.0 +ic nl ca crp or 0.0 0.0 0.0 0.0 0.0 +ic cl clp nl ca 0.0 0.0 180.0 0.0 0.0 ! Omega Left +ic nl cl *clp ol 0.0 0.0 180.0 0.0 0.0 +ic ol clp nl ca 0.0 0.0 0.0 0.0 0.0 +ic ca crp nr cr 0.0 0.0 180.0 0.0 0.0 ! Omega Right +ic crp cr *nr hr 0.0 0.0 180.0 0.0 0.0 +ic ca crp nr hr 0.0 0.0 180.0 0.0 0.0 +ic nl crp *ca ha 0.0 0.0 240.0 0.0 0.0 +ic nl crp *ca cb 0.0 0.0 120.0 0.0 0.0 +ic hl1 cl clp nl 0.0 0.0 180.0 0.0 0.0 +ic hl2 cl clp nl 0.0 0.0 60.0 0.0 0.0 +ic hl3 cl clp ol 0.0 0.0 120.0 0.0 0.0 +ic ha ca cb hb1 0.0 0.0 180.0 0.0 0.0 +ic nl ca cb hb2 0.0 0.0 180.0 0.0 0.0 +ic crp ca cb hb3 0.0 0.0 180.0 0.0 0.0 +ic crp nr cr hr1 0.0 0.0 180.0 0.0 0.0 +ic crp nr cr hr2 0.0 0.0 60.0 0.0 0.0 +ic hr nr cr hr3 0.0 0.0 120.0 0.0 0.0 +ic ca clp *nl hl 0.0 0.0 180.0 0.0 0.0 +ic ca nr *crp or 0.0 0.0 180.0 0.0 0.0 +ic hb1 hb2 *cb hb3 0.0 0.0 120.0 0.0 0.0 +ic hl1 hl2 *cl hl3 0.0 0.0 240.0 0.0 0.0 +ic hr1 hr2 *cr hr3 0.0 0.0 240.0 0.0 0.0 +ic ha ca nl hl 0.0 0.0 240.0 0.0 0.0 +patch first none last none + +PRES NTER 1.00 ! standard N-terminus +GROUP ! use in generate statement +ATOM N NH3 -0.30 ! +ATOM HT1 HC 0.33 ! HT1 +ATOM HT2 HC 0.33 ! (+)/ +ATOM HT3 HC 0.33 ! --CA--N--HT2 +ATOM CA CT1 0.21 ! | \ +ATOM HA HB1 0.10 ! HA HT3 +DELETE ATOM HN +BOND HT1 N HT2 N HT3 N +DONOR HT1 N +DONOR HT2 N +DONOR HT3 N +IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 +IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 + +PRES GLYP 1.00 ! Glycine N-terminus +GROUP ! use in generate statement +ATOM N NH3 -0.30 ! +ATOM HT1 HC 0.33 ! HA1 HT1 +ATOM HT2 HC 0.33 ! | (+)/ +ATOM HT3 HC 0.33 ! --CA--N--HT2 +ATOM CA CT2 0.13 ! | \ +ATOM HA1 HB2 0.09 ! HA2 HT3 +ATOM HA2 HB2 0.09 ! +DELETE ATOM HN +BOND HT1 N HT2 N HT3 N +DONOR HT1 N +DONOR HT2 N +DONOR HT3 N +IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 +IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 + +PRES PROP 1.00 ! Proline N-Terminal +GROUP ! use in generate statement +ATOM N NP -0.07 ! HA +ATOM HN1 HC 0.24 ! | +ATOM HN2 HC 0.24 ! -CA HN1 +ATOM CD CP3 0.16 ! / \ / +ATOM HD1 HA2 0.09 ! N(+) +ATOM HD2 HA2 0.09 ! / \ +ATOM CA CP1 0.16 ! -CD HN2 +ATOM HA HB1 0.09 ! | \ +BOND HN1 N HN2 N ! HD1 HD2 +DONOR HN1 N +DONOR HN2 N +IC HN1 CA *N CD 0.0000 0.0000 120.0000 0.0000 0.0000 +IC HN2 CA *N HN1 0.0000 0.0000 120.0000 0.0000 0.0000 + +PRES ACE 0.00 ! acetylated N-terminus + ! do NOT use to create dipeptides, see ACED +GROUP ! use in generate statement +ATOM CAY CT3 -0.27 ! +ATOM HY1 HA3 0.09 ! HY1 HY2 HY3 +ATOM HY2 HA3 0.09 ! \ | / +ATOM HY3 HA3 0.09 ! CAY +GROUP ! | +ATOM CY C 0.51 ! CY=OY +ATOM OY O -0.51 ! | + ! +BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3 +DOUBLE OY CY +IMPR CY CAY N OY +IMPR N CY CA HN +CMAP CY N CA C N CA C +N +ACCEPTOR OY CY +IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC CY CA *N HN 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 + +PRES ACED 0.00 ! acetylated N-terminus (to create dipeptide) +GROUP ! use in generate statement +ATOM CAY CT3 -0.27 ! +ATOM HY1 HA3 0.09 ! HY1 HY2 HY3 +ATOM HY2 HA3 0.09 ! \ | / +ATOM HY3 HA3 0.09 ! CAY +GROUP ! | +ATOM CY C 0.51 ! CY=OY +ATOM OY O -0.51 ! | + ! +BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3 +DOUBLE OY CY +IMPR CY CAY N OY +IMPR N CY CA HN +CMAP CY N CA C N CA C NT +ACCEPTOR OY CY +IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC CY CA *N HN 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 + +PRES ACP 0.00 ! acetylated N-terminus for proline + ! do NOT use to create dipeptide, see ACPD +GROUP ! use in generate statement +ATOM CAY CT3 -0.27 ! +ATOM HY1 HA3 0.09 ! HY1 HY2 HY3 +ATOM HY2 HA3 0.09 ! \ | / +ATOM HY3 HA3 0.09 ! CAY +GROUP ! | +ATOM CY C 0.51 ! CY=OY +ATOM OY O -0.51 ! | + ! +BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3 +DOUBLE OY CY +IMPR CY CAY N OY +IMPR N CY CA CD +CMAP CY N CA C N CA C +N +ACCEPTOR OY CY +IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC CY CA *N CD 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 + +PRES ACPD 0.00 ! acetylated N-terminus for proline (to create dipeptide) +GROUP ! use in generate statement +ATOM CAY CT3 -0.27 ! +ATOM HY1 HA3 0.09 ! HY1 HY2 HY3 +ATOM HY2 HA3 0.09 ! \ | / +ATOM HY3 HA3 0.09 ! CAY +GROUP ! | +ATOM CY C 0.51 ! CY=OY +ATOM OY O -0.51 ! | + ! +BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3 +DOUBLE OY CY +IMPR CY CAY N OY +IMPR N CY CA CD +CMAP CY N CA C N CA C NT +ACCEPTOR OY CY +IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC CY CA *N CD 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 + +PRES NNEU 0.00 ! neutral N-terminus; charges from LSN +GROUP ! use in generate statement +ATOM N NH2 -0.96 ! +ATOM HT1 H 0.34 ! HT1 +ATOM HT2 H 0.34 ! / + ! --CA--N--HT2 +ATOM CA CT1 0.19 ! | ! change to CT2 for neutral N terminal glycine +ATOM HA HB1 0.09 ! HA ! change to HA1 and HB2 and add HA2 atom for N terminal glycine +DELETE ATOM HN +BOND HT1 N HT2 N +DONOR HT1 N +DONOR HT2 N +IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 + +PRES CTER -1.00 ! standard C-terminus +GROUP ! use in generate statement +ATOM C CC 0.34 ! OT2(-) +ATOM OT1 OC -0.67 ! / +ATOM OT2 OC -0.67 ! -C +DELETE ATOM O ! \\ +BOND C OT2 ! OT1 +DOUBLE C OT1 +IMPR C CA OT2 OT1 +ACCEPTOR OT1 C +ACCEPTOR OT2 C +IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 + +PRES CNEU 0.00 ! protonated (neutral) C-terminu, charges from ASPP +GROUP ! use in generate statement; C reduced to balance charges +ATOM C CD 0.72 ! OT2-HT2 +ATOM OT1 OB -0.55 ! / +ATOM OT2 OH1 -0.61 ! -C +ATOM HT2 H 0.44 ! \\ +DELETE ATOM O ! OT1 +BOND C OT2 OT2 HT2 +DOUBLE C OT1 +IMPR C CA OT2 OT1 +ACCEPTOR OT1 C +ACCEPTOR OT2 C +IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA C OT2 HT2 0.0000 0.0000 180.0000 0.0000 0.0000 + +PRES CTP 0.00 ! protonated C-terminus +GROUP ! use in generate statement +ATOM C CD 0.72 ! OT2--HT2 +ATOM OT1 OB -0.55 ! / +ATOM OT2 OH1 -0.61 ! -C +ATOM HT2 H 0.44 ! \\ +DELETE ATOM O ! OT1 +BOND C OT2 OT2 HT2 ! +DOUBLE C OT1 +IMPR C CA OT2 OT1 +ACCEPTOR OT1 C +IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA C OT2 HT2 0.0000 0.0000 180.0000 0.0000 0.0000 + +PRES CT1 0.00 ! methylated C-terminus from methyl acetate +GROUP ! use in generate statement +ATOM N NH1 -0.47 ! don't use with Gly or Pro +ATOM HN H 0.31 ! OT1 +ATOM CA CT1 0.17 ! | // +ATOM HA HB1 0.09 ! -N--CA--C HT1 +ATOM C CD 0.63 ! | | \ / +ATOM OT1 OB -0.52 ! HN HA OT2--CT--HT2 +ATOM OT2 OS -0.34 ! \ +ATOM CT CT3 -0.14 ! HT3 +ATOM HT1 HA3 0.09 ! +ATOM HT2 HA3 0.09 ! +ATOM HT3 HA3 0.09 ! +DELETE ATOM O +BOND C OT2 OT2 CT +BOND CT HT1 CT HT2 CT HT3 +DOUBLE C OT1 +IMPR C CA OT2 OT1 +ACCEPTOR OT1 C +ACCEPTOR OT2 C +IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA C OT2 CT 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C OT2 CT HT1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C OT2 CT HT2 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C OT2 CT HT3 0.0000 0.0000 240.0000 0.0000 0.0000 + +PRES CT2 0.00 ! amidated C-terminus +GROUP ! use in generate statement +ATOM C CC 0.55 ! +ATOM O O -0.55 ! | +GROUP ! O=C +ATOM NT NH2 -0.62 ! | +ATOM HT1 H 0.32 ! NT +ATOM HT2 H 0.30 ! / \ +BOND C NT ! HT1 HT2 (HT1 is cis to O) +BOND NT HT1 NT HT2 ! +IMPR C NT CA O C CA NT O +IMPR NT C HT1 HT2 NT C HT2 HT1 +DONOR HT1 NT +DONOR HT2 NT +IC N CA C O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NT CA *C O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA C NT HT1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC HT1 C *NT HT2 0.0000 0.0000 180.0000 0.0000 0.0000 + +PRES CT3 0.00 ! N-Methylamide C-terminus +GROUP ! use in generate statement +ATOM C C 0.51 ! +ATOM O O -0.51 ! | +GROUP ! C=O +ATOM NT NH1 -0.47 ! | +ATOM HNT H 0.31 ! NT-HNT +ATOM CAT CT3 -0.11 ! | +ATOM HT1 HA3 0.09 ! HT1-CAT-HT3 +ATOM HT2 HA3 0.09 ! | +ATOM HT3 HA3 0.09 ! HT2 + ! +BOND C NT NT HNT NT CAT CAT HT1 CAT HT2 CAT HT3 +IMPR NT C CAT HNT C CA NT O +CMAP -C N CA C N CA C NT +!CMAP CY N CA C N CA C NT +DONOR HNT NT +IC N CA C NT 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NT CA *C O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C CAT *NT HNT 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA C NT CAT 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C NT CAT HT1 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C NT CAT HT2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C NT CAT HT3 0.0000 0.0000 -60.0000 0.0000 0.0000 + +PRES ASPP 0.00 ! patch for protonated aspartic acid, proton on od2 + ! via acetic acid, use in a patch statement and + ! follow with AUTOgenerate ANGLes DIHEdrals command +GROUP +ATOM CB CT2 -0.21 ! +ATOM HB1 HA2 0.09 ! HB1 OD1 +ATOM HB2 HA2 0.09 ! | // +ATOM CG CD 0.75 ! -CB--CG +ATOM OD1 OB -0.55 ! | \ +ATOM OD2 OH1 -0.61 ! HB2 OD2-HD2 +ATOM HD2 H 0.44 ! +BOND OD2 HD2 +DONOR HD2 OD2 +IC HD2 OD2 CG OD1 0.0000 0.0000 0.0000 0.0000 0.0000 + +PRES GLUP 0.00 ! patch for protonated glutamic acid, proton on oe2 + ! via acetic acid, use in a patch statement and + ! follow with AUTOgenerate ANGLes DIHEdrals command +GROUP +ATOM CG CT2 -0.21 ! +ATOM HG1 HA2 0.09 ! HG1 OE1 +ATOM HG2 HA2 0.09 ! | // +ATOM CD CD 0.75 ! -CG--CD +ATOM OE1 OB -0.55 ! | \ +ATOM OE2 OH1 -0.61 ! HG2 OE2-HE2 +ATOM HE2 H 0.44 ! +BOND OE2 HE2 +DONOR HE2 OE2 +IC HE2 OE2 CD OE1 0.0000 0.0000 0.0000 0.0000 0.0000 + +PRES LSN 0.00 ! patch for neutral lysine based on methylamine + ! use in a patch statement + ! follow with AUTOgenerate ANGLes DIHEdrals command +!delete atom and reassign charges +DELETE ATOM HZ3 +GROUP +ATOM CE CT2 0.13 +ATOM HE1 HA2 0.075 +ATOM HE2 HA2 0.075 +ATOM NZ NH2 -0.96 +ATOM HZ1 HC 0.34 +ATOM HZ2 HC 0.34 + +RESI CYM -1.00 ! Thiolate form based on RESI MES1 & ES1 (adm jr.) + ! in toppar_*_prot_model.str +! Foloppe, N., J. Sagemark, K. Nordstrand, K.D. Berndt, and L. Nilsson +! (2001). J. Mol. Biol. 310:449-470. +! Ported to CHARMM36 by kevo and beta hydrogens changed +! from HA to HA2 based on other AA and RESI ES1 +GROUP +ATOM N NH1 -0.47 ! | +ATOM HN H 0.31 ! HN-N +ATOM CA CT1 0.07 ! | HB1 +ATOM HA HB1 0.09 ! | | - +GROUP ! HA-CA--CB--SG (thiolate) +ATOM CB CS -0.38 ! | | +ATOM HB1 HA2 0.09 ! | HB2 +ATOM HB2 HA2 0.09 ! O=C +ATOM SG SS -0.80 ! | +GROUP +ATOM C C 0.51 +ATOM O O -0.51 +BOND CB CA SG CB N HN N CA +BOND O C C CA C +N CA HA CB HB1 CB HB2 +IMPR N -C CA HN C CA +N O +CMAP -C N CA C N CA C +N +DONOR HN N +ACCEPTOR O C +! IC table copied by kevo from RESI CYS +IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982 +IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202 +IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498 +IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306 +IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548 +IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584 +IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837 +IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359 +IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134 +IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124 + +PRES CYSD -1.00 ! patch to deprotonate cysteine by kevo +DELETE ATOM HG1 ! from RESI ES1 in toppar_*_prot_model.str +ATOM CB CS -0.38 +ATOM HB1 HA2 0.09 +ATOM HB2 HA2 0.09 +ATOM SG SS -0.80 +! That's all, folks! Doesn't even need AUTOgenerate. + +PRES SERD -1.00 ! patch to deprotonate serine by kevo +DELETE ATOM HG1 ! from RESI ETO in toppar_*_prot_model.str +ATOM CB CT2 -0.30 +ATOM HB1 HA2 0.11 +ATOM HB2 HA2 0.11 +ATOM OG OC -0.92 +! That's all, folks! Doesn't even need AUTOgenerate. + +PRES LINK 0.00 ! linkage for IMAGES or for joining segments + ! 1 refers to previous (N terminal) + ! 2 refers to next (C terminal) + ! use in a patch statement + ! follow with AUTOgenerate ANGLes DIHEdrals command +BOND 1C 2N +!the need for the explicit specification of angles and dihedrals in +!patches linking images has not been tested +!ANGLE 1C 2N 2CA 1CA 1C 2N +!ANGLE 1O 1C 2N 1C 2N 2HN +!DIHE 1C 2N 2CA 2C 1C 2N 2CA 2HA 1C 2N 2CA 2CB +!DIHE 1HA 1CA 1C 2N 1N 1CA 1C 2N 1CB 1CA 1C 2N +!DIHE 1CA 1C 2N 2HN 1CA 1C 2N 2CA +!DIHE 1O 1C 2N 2HN 1O 1C 2N 2CA +IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O +IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000 + +PRES DISU -0.36 ! patch for disulfides. Patch must be 1-CYS and 2-CYS. + ! use in a patch statement + ! follow with AUTOgenerate ANGLes DIHEdrals command +GROUP +ATOM 1CB CT2 -0.10 ! +ATOM 1SG SM -0.08 ! 2SG--2CB-- +GROUP ! / +ATOM 2SG SM -0.08 ! -1CB--1SG +ATOM 2CB CT2 -0.10 ! +DELETE ATOM 1HG1 +DELETE ATOM 2HG1 +BOND 1SG 2SG +IC 1CA 1CB 1SG 2SG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1CB 1SG 2SG 2CB 0.0000 0.0000 90.0000 0.0000 0.0000 +IC 1SG 2SG 2CB 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 + +PRES HS2 0.00 ! Patch for neutral His, move proton from ND1 to NE2 + ! use in a patch statement + ! follow with AUTOgenerate ANGLes DIHEdrals command +GROUP +ATOM CE1 CPH2 0.25 ! HE1 +ATOM HE1 HR1 0.13 ! / +ATOM ND1 NR2 -0.70 ! HB1 ND1--CE1 +ATOM CG CPH1 0.22 ! | / | +ATOM CB CT2 -0.08 ! -CB--CG | +ATOM HB1 HA2 0.09 ! | \ | +ATOM HB2 HA2 0.09 ! HB2 CD2--NE2 +GROUP ! | \ +ATOM NE2 NR1 -0.36 ! HD2 HE2 +ATOM HE2 H 0.32 +ATOM CD2 CPH1 -0.05 +ATOM HD2 HR3 0.09 +DELETE ATOM HD1 +DELETE ACCE NE2 +BOND NE2 HE2 +IMPR NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2 +DONOR HE2 NE2 +ACCEPTOR ND1 +IC CE1 CD2 *NE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 + +! patches for cyclic peptides +PRES LIG1 0.00000 ! linkage for cyclic peptide + ! 1 refers to the C terminus which is a glycine + ! 2 refers to the N terminus + ! use in a patch statement, perform initial + ! generation using first NONE last NONE + ! follow with AUTOgenerate ANGLes DIHEdrals command +BOND 1C 2N +IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O +IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000 + +PRES LIG2 0.00000 ! linkage for cyclic peptide + ! 1 refers to the C terminus + ! 2 refers to the N terminus which is a glycine + ! use in a patch statement, perform initial + ! generation using first NONE last NONE + ! follow with AUTOgenerate ANGLes DIHEdrals command +BOND 1C 2N +IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O +IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000 + +PRES LIG3 0.00000 ! linkage for cyclic peptide + ! 1 refers to the C terminus which is a glycine + ! 2 refers to the N terminus which is a glycine + ! use in a patch statement, perform initial + ! generation using first NONE last NONE + ! follow with AUTOgenerate ANGLes DIHEdrals command +BOND 1C 2N +IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O +IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000 + + +* \\\\\\\ CHARMM36 All-Hydrogen Lipid Topology File /////// +* All comments and questions should be submitted to the +* parameter forum at the CHARMM website: www.charmm.org +* +36 1 + +!NOTE: Reordering of atoms in the choline region of the PC lipids as +!requried for the domain decomposition code in CHARMM. This will not +!change the energies/forces, but PSFs generated with the previous +!lipid toppar files may not work. To overcome this a toppar stream +!file, toppar_all36_lipid_orig_pc_atom_order.str, has been created +!which contains the original atom ordering. August 2012 +! + +!references +! +!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph +!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor +!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of +!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six +!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843 +! +! PUFA Modifications +!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving +!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B. +!2012 ASAP http://dx.doi.org/10.1021/jp304056p + +!Atom nomenclature is based on that of Sundaralingan, M., +!Ann. N.Y. Acad. Sci. USA, 195:324-355, 1972 +!see lipid_convert.tgz for information on nomenclature conversion +!Renaming of atom types by Rick Venable due to switching to the +!nomenclature of Sundaralingan, M., Ann. N.Y. Acad. Sci. USA, +!195:324-355, 1972 +! +!1) toppar_all36_lipid_oldxopc.str +!2) convert_lipid_c27_c36_xopc.str +! +!The above stream files have 1) the old definitions of DOPC +!and POPC, which replace the new definitions when used. The second +!stream file does a RENAME conversion, which allows old coord sets to +!be updated to the new "all36_lipid" convention. + +MASS 136 HL 1.008000 H ! polar H (equivalent to protein H) +MASS 137 HCL 1.008000 H ! charged H for PE (equivalent to protein HC) +MASS 138 HOL 1.008000 H ! Nucleic acid phosphate hydroxyl proton +MASS 139 HAL1 1.008000 H ! alphatic proton +MASS 140 HAL2 1.008000 H ! alphatic proton +MASS 141 HAL3 1.008000 H ! alphatic proton +MASS 142 HEL1 1.008000 H ! for alkene; RHC=CR +MASS 143 HEL2 1.008000 H ! for alkene; H2C=CR. Currently unused. +MASS 144 HBL 1.008000 H ! POPS SER backbone H +MASS 145 CL 12.011000 C ! carbonyl C (acetic acid/methyl acetate) +MASS 146 CTL1 12.011000 C ! sp3 carbon with 1 H (-CH1-) +MASS 147 CTL2 12.011000 C ! carbon of methylene group (-CH2-) +MASS 148 CTL3 12.011000 C ! carbon of methyl group (-CH3) +MASS 149 CTL5 12.011000 C ! carbon of methyl group (-CH3) for tetramethylammonium +MASS 150 CEL1 12.011000 C ! for alkene; RHC=CR +MASS 151 CEL2 12.011000 C ! for alkene; H2C=CR. Currently unused. +MASS 152 CCL 12.011000 C ! for POPS +MASS 153 NTL 14.007000 N ! ammonium nitrogen +MASS 154 NH3L 14.007000 N ! nitrogen phosphatidylethanolamine +MASS 155 OBL 15.999400 O ! acetic acid carboxyl oxygen (e. to protein OB) +MASS 156 OCL 15.999400 O ! acetate oxygen +MASS 157 OSL 15.999400 O ! ester oxygen +MASS 158 O2L 15.999400 O ! Nucleic acid =O in phosphate or sulfate +MASS 159 OHL 15.999400 O ! Nucleic acid phosphate hydroxyl oxygen +MASS 160 OSLP 15.999400 O ! Phosphate oxygen, to avoid conflict with methylacetate type O +MASS 161 PL 30.974000 P ! phosphorus +MASS 162 SL 32.060000 S ! Sulfate sulfur +MASS 163 CRL1 12.011000 C ! sp3 carbon with 1 H on a ring (-CH1-) for sterols +MASS 164 CRL2 12.011000 C ! carbon of methylene group on a ring (-CH2-) for sterols + +DEFA FIRS none LAST none +AUTOGENERATE ANGLES DIHEDRALS + +RESI LPPC 0.00 ! deoxylysophosphatidylcholine +! Polar Head and glycerol backbone +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C13 CTL5 -0.35 ! H15A-C15-H15C +ATOM H13A HL 0.25 ! | +ATOM H13B HL 0.25 ! H13B | H14A +ATOM H13C HL 0.25 ! | | | +ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) +ATOM H14A HL 0.25 ! | | | +ATOM H14B HL 0.25 ! H13C | H14C +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! | alpha6 +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +ATOM C12 CTL2 -0.10 ! H12A--C12---H12B +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! | +GROUP ! alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL2 -0.18 ! HR---C2----HS +ATOM HS HAL2 0.09 ! | +ATOM HR HAL2 0.09 ! | +GROUP ! | +ATOM C3 CTL2 0.08 ! HX---C3---HY +ATOM HX HAL2 0.09 ! | +ATOM HY HAL2 0.09 ! | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL3 -0.27 ! | +ATOM H12X HAL3 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL3 0.09 ! | +ATOM H12Z HAL3 0.09 ! H12Z + ! +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 HR C2 C3 +BOND C3 HX C3 HY C3 O31 + +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 H12Z + +IMPR C31 O31 C32 O32 + +!IC table from IC generated, minimized geometry +IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532 +IC C13 C12 *N C14 1.5007 109.16 118.95 109.93 1.4962 +IC C13 C12 *N C15 1.5007 109.16 -118.66 109.79 1.4970 +IC C12 N C13 H13A 1.5283 109.16 -176.25 113.90 1.0739 +IC H13A N *C13 H13B 1.0739 113.90 -125.02 111.72 1.0902 +IC H13A N *C13 H13C 1.0739 113.90 122.64 109.30 1.0955 +IC C12 N C14 H14A 1.5283 109.93 -59.08 109.81 1.0869 +IC H14A N *C14 H14B 1.0869 109.81 -118.79 110.87 1.0821 +IC H14A N *C14 H14C 1.0869 109.81 119.79 111.30 1.0813 +IC C12 N C15 H15A 1.5283 109.79 177.61 111.54 1.0806 +IC H15A N *C15 H15B 1.0806 111.54 -118.99 108.75 1.0881 +IC H15A N *C15 H15C 1.0806 111.54 122.56 111.42 1.0805 +IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532 +IC C11 N *C12 H12A 1.5532 118.01 -118.57 109.22 1.0958 +IC H12A N *C12 H12B 1.0958 109.22 -116.61 110.32 1.0792 +IC N C12 C11 O12 1.5283 118.01 -64.38 111.82 1.4242 +IC O12 C12 *C11 H11A 1.4242 111.82 -122.02 109.25 1.1168 +IC H11A C12 *C11 H11B 1.1168 109.25 -116.56 110.01 1.1107 +IC C12 C11 O12 P 1.5532 111.82 -63.93 119.44 1.5956 +IC C11 O12 P O11 1.4242 119.44 -108.05 103.40 1.5764 +IC O11 O12 *P O13 1.5764 103.40 -117.37 105.77 1.4773 +IC O11 O12 *P O14 1.5764 103.40 117.10 108.18 1.4806 +IC O12 P O11 C1 1.5956 103.40 -60.59 122.33 1.4218 +IC P O11 C1 C2 1.5764 122.33 128.18 108.48 1.5345 +IC C2 O11 *C1 HA 1.5345 108.48 -121.51 113.56 1.1178 +IC HA O11 *C1 HB 1.1178 113.56 -119.54 108.81 1.1133 +IC O11 C1 C2 C3 1.4218 108.48 -69.15 113.12 1.5322 +IC C3 C1 *C2 HS 1.5322 113.12 -121.29 109.24 1.1115 +IC HS C1 *C2 HR 1.1115 109.24 -117.52 108.27 1.1121 +IC C1 C2 C3 O31 1.5345 113.12 -65.92 107.84 1.4362 +IC O31 C2 *C3 HX 1.4362 107.84 -120.29 109.69 1.1138 +IC HX C2 *C3 HY 1.1138 109.69 -118.31 108.07 1.1170 +IC C2 C3 O31 C31 1.5322 107.84 166.14 114.22 1.3189 +IC C3 O31 C31 C32 1.4362 114.22 -174.70 108.67 1.5288 +IC C32 O31 *C31 O32 1.5288 108.67 -179.80 126.24 1.2203 +IC O31 C31 C32 C33 1.3189 108.67 -167.94 112.47 1.5443 +IC C33 C31 *C32 H2X 1.5443 112.47 -121.71 107.41 1.1092 +IC H2X C31 *C32 H2Y 1.1092 107.41 -116.85 107.91 1.1098 +IC C31 C32 C33 C34 1.5288 112.47 179.46 112.33 1.5340 +IC C34 C32 *C33 H3X 1.5340 112.33 -120.43 109.16 1.1152 +IC H3X C32 *C33 H3Y 1.1152 109.16 -117.67 110.02 1.1133 +IC C32 C33 C34 C35 1.5443 112.33 -176.69 112.31 1.5344 +IC C35 C33 *C34 H4X 1.5344 112.31 -122.05 109.68 1.1126 +IC H4X C33 *C34 H4Y 1.1126 109.68 -117.48 108.87 1.1140 +IC C33 C34 C35 C36 1.5340 112.31 175.27 112.83 1.5344 +IC C36 C34 *C35 H5X 1.5344 112.83 -120.53 108.69 1.1140 +IC H5X C34 *C35 H5Y 1.1140 108.69 -117.22 109.46 1.1123 +IC C34 C35 C36 C37 1.5344 112.83 -177.21 112.46 1.5347 +IC C37 C35 *C36 H6X 1.5347 112.46 -121.92 109.58 1.1126 +IC H6X C35 *C36 H6Y 1.1126 109.58 -117.43 108.81 1.1138 +IC C35 C36 C37 C38 1.5344 112.46 176.32 112.59 1.5343 +IC C38 C36 *C37 H7X 1.5343 112.59 -120.81 108.90 1.1137 +IC H7X C36 *C37 H7Y 1.1137 108.90 -117.41 109.31 1.1128 +IC C36 C37 C38 C39 1.5347 112.59 -178.70 112.72 1.5347 +IC C39 C37 *C38 H8X 1.5347 112.72 -121.68 109.25 1.1130 +IC H8X C37 *C38 H8Y 1.1130 109.25 -117.35 108.93 1.1136 +IC C37 C38 C39 C310 1.5343 112.72 179.00 112.44 1.5346 +IC C310 C38 *C39 H9X 1.5346 112.44 -121.08 109.08 1.1133 +IC H9X C38 *C39 H9Y 1.1133 109.08 -117.47 109.24 1.1129 +IC C38 C39 C310 C311 1.5347 112.44 -179.02 112.83 1.5338 +IC C311 C39 *C310 H10X 1.5338 112.83 -121.47 109.09 1.1131 +IC H10X C39 *C310 H10Y 1.1131 109.09 -117.30 109.04 1.1134 +IC C39 C310 C311 C312 1.5346 112.83 -179.46 113.19 1.5308 +IC C312 C310 *C311 H11X 1.5308 113.19 -121.59 108.75 1.1142 +IC H11X C310 *C311 H11Y 1.1142 108.75 -116.77 108.84 1.1140 +IC C310 C311 C312 H12X 1.5338 113.19 60.40 110.44 1.1113 +IC H12X C311 *C312 H12Y 1.1113 110.44 -119.80 110.43 1.1114 +IC H12X C311 *C312 H12Z 1.1113 110.44 120.09 110.66 1.1113 + +RESI DLPC 0.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylcholine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - N(CH3)3 +! +! Polar Head and glycerol backbone +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C13 CTL5 -0.35 ! H15A-C15-H15C +ATOM H13A HL 0.25 ! | +ATOM H13B HL 0.25 ! H13B | H14A +ATOM H13C HL 0.25 ! | | | +ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) +ATOM H14A HL 0.25 ! | | | +ATOM H14B HL 0.25 ! H13C | H14C +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! | alpha6 +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +ATOM C12 CTL2 -0.10 ! H12A--C12---H12B +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! | +GROUP ! alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL3 -0.27 ! | +ATOM H12R HAL3 0.09 ! H12R---C212--H12S | +ATOM H12S HAL3 0.09 ! | +ATOM H12T HAL3 0.09 ! H12T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL3 -0.27 ! | +ATOM H12X HAL3 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL3 0.09 ! | +ATOM H12Z HAL3 0.09 ! H12Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 H12T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 H12Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 N C12 C11 1.4966 111.24 166.28 118.98 1.5540 +IC C13 C12 *N C14 1.4966 111.24 -121.31 109.70 1.5014 +IC C13 C12 *N C15 1.4966 111.24 120.39 109.59 1.5032 +IC C12 N C13 H13A 1.5282 111.24 -61.73 111.02 1.0824 +IC H13A N *C13 H13B 1.0824 111.02 -119.31 110.03 1.0843 +IC H13A N *C13 H13C 1.0824 111.02 121.33 110.99 1.0825 +IC C12 N C14 H14A 1.5282 109.70 -175.08 112.24 1.0791 +IC H14A N *C14 H14B 1.0791 112.24 -124.93 112.61 1.0781 +IC H14A N *C14 H14C 1.0791 112.24 117.38 109.50 1.0986 +IC C12 N C15 H15A 1.5282 109.59 -61.54 112.73 1.0781 +IC H15A N *C15 H15B 1.0781 112.73 -124.99 112.40 1.0795 +IC H15A N *C15 H15C 1.0781 112.73 117.76 109.79 1.0975 +IC C11 N *C12 H12A 1.5540 118.98 -122.28 108.97 1.0812 +IC H12A N *C12 H12B 1.0812 108.97 -117.10 108.29 1.0835 +IC N C12 C11 O12 1.5282 118.98 60.04 111.29 1.4211 +IC O12 C12 *C11 H11A 1.4211 111.29 -126.93 110.16 1.1157 +IC H11A C12 *C11 H11B 1.1157 110.16 -114.93 108.04 1.1136 +IC C12 C11 O12 P 1.5540 111.29 -112.41 123.03 1.5867 +IC C11 O12 P O11 1.4211 123.03 -112.11 102.86 1.5750 +IC O11 O12 *P O13 1.5750 102.86 -117.06 105.38 1.4772 +IC O11 O12 *P O14 1.5750 102.86 117.53 108.43 1.4796 +IC O12 P O11 C1 1.5867 102.86 -56.61 121.12 1.4309 +IC P O11 C1 C2 1.5750 121.12 -83.15 112.71 1.5564 +IC C2 O11 *C1 HA 1.5564 112.71 -117.95 107.87 1.1127 +IC HA O11 *C1 HB 1.1127 107.87 -117.85 112.30 1.1145 +IC O11 C1 C2 C3 1.4309 112.71 -172.05 111.41 1.5541 +IC C3 C1 *C2 O21 1.5541 111.41 122.05 108.04 1.4389 +IC C3 C1 *C2 HS 1.5541 111.41 -118.42 106.92 1.1167 +IC C1 C2 O21 C21 1.5564 108.04 158.54 115.01 1.3183 +IC C2 O21 C21 C22 1.4389 115.01 -173.62 109.25 1.5301 +IC C22 O21 *C21 O22 1.5301 109.25 -179.40 126.05 1.2181 +IC O21 C21 C22 C23 1.3183 109.25 -117.90 111.70 1.5446 +IC C23 C21 *C22 H2R 1.5446 111.70 -120.98 107.48 1.1089 +IC H2R C21 *C22 H2S 1.1089 107.48 -117.26 108.89 1.1098 +IC C1 C2 C3 O31 1.5564 111.41 -53.99 110.37 1.4448 +IC O31 C2 *C3 HX 1.4448 110.37 -121.24 109.56 1.1120 +IC HX C2 *C3 HY 1.1120 109.56 -116.88 106.08 1.1171 +IC C2 C3 O31 C31 1.5541 110.37 157.10 114.49 1.3276 +IC C3 O31 C31 C32 1.4448 114.49 -179.05 109.34 1.5276 +IC C32 O31 *C31 O32 1.5276 109.34 178.85 125.77 1.2163 +IC O31 C31 C32 C33 1.3276 109.34 -71.25 112.33 1.5453 +IC C33 C31 *C32 H2X 1.5453 112.33 -121.91 107.83 1.1087 +IC H2X C31 *C32 H2Y 1.1087 107.83 -117.09 107.48 1.1098 +IC C21 C22 C23 C24 1.5301 111.70 174.22 112.39 1.5364 +IC C24 C22 *C23 H3R 1.5364 112.39 -120.52 108.74 1.1143 +IC H3R C22 *C23 H3S 1.1143 108.74 -117.72 109.66 1.1144 +IC C22 C23 C24 C25 1.5446 112.39 176.17 113.71 1.5389 +IC C25 C23 *C24 H4R 1.5389 113.71 -121.29 108.85 1.1139 +IC H4R C23 *C24 H4S 1.1139 108.85 -117.02 108.83 1.1137 +IC C23 C24 C25 C26 1.5364 113.71 58.19 113.57 1.5361 +IC C26 C24 *C25 H5R 1.5361 113.57 -121.29 108.91 1.1134 +IC H5R C24 *C25 H5S 1.1134 108.91 -117.11 108.87 1.1132 +IC C24 C25 C26 C27 1.5389 113.57 178.62 113.16 1.5366 +IC C27 C25 *C26 H6R 1.5366 113.16 -122.19 109.43 1.1127 +IC H6R C25 *C26 H6S 1.1127 109.43 -117.10 108.68 1.1096 +IC C25 C26 C27 C28 1.5361 113.16 174.50 113.47 1.5400 +IC C28 C26 *C27 H7R 1.5400 113.47 -122.95 110.10 1.1120 +IC H7R C26 *C27 H7S 1.1120 110.10 -116.75 107.49 1.1142 +IC C26 C27 C28 C29 1.5366 113.47 -95.83 114.71 1.5424 +IC C29 C27 *C28 H8R 1.5424 114.71 -118.57 107.61 1.1152 +IC H8R C27 *C28 H8S 1.1152 107.61 -116.24 109.93 1.1111 +IC C27 C28 C29 C210 1.5400 114.71 63.13 115.93 1.5407 +IC C210 C28 *C29 H9R 1.5407 115.93 -121.53 108.05 1.1138 +IC H9R C28 *C29 H9S 1.1138 108.05 -115.66 108.55 1.1127 +IC C28 C29 C210 C211 1.5424 115.93 62.76 115.20 1.5388 +IC C211 C29 *C21 H10R 6.0255 16.54 100.54 10.30 5.9276 +IC H10R C29 *C21 H10S 5.9276 10.30 -42.25 16.19 7.2059 +IC C29 C210 C211 C212 1.5407 115.20 64.60 114.34 1.5319 +IC C212 C210 *C21 H11R 7.2454 20.82 -38.90 18.34 5.6305 +IC H11R C210 *C21 H11S 5.6305 18.34 64.37 16.79 5.3167 +IC C210 C211 C212 H12R 1.5388 114.34 -64.54 110.77 1.1107 +IC H12R C211 *C21 H12S 7.9945 7.88 89.82 10.46 7.8159 +IC H12R C211 *C21 H12T 7.9945 7.88 40.24 16.78 7.0865 +IC C31 C32 C33 C34 1.5276 112.33 -71.63 112.59 1.5348 +IC C34 C32 *C33 H3X 1.5348 112.59 -119.64 108.68 1.1142 +IC H3X C32 *C33 H3Y 1.1142 108.68 -117.31 110.23 1.1138 +IC C32 C33 C34 C35 1.5453 112.59 178.52 112.65 1.5353 +IC C35 C33 *C34 H4X 1.5353 112.65 -120.91 109.18 1.1129 +IC H4X C33 *C34 H4Y 1.1129 109.18 -117.55 109.26 1.1133 +IC C33 C34 C35 C36 1.5348 112.65 173.82 114.44 1.5403 +IC C36 C34 *C35 H5X 1.5403 114.44 -121.24 108.76 1.1138 +IC H5X C34 *C35 H5Y 1.1138 108.76 -116.91 108.64 1.1138 +IC C34 C35 C36 C37 1.5353 114.44 58.04 114.79 1.5396 +IC C37 C35 *C36 H6X 1.5396 114.79 -123.72 109.93 1.1120 +IC H6X C35 *C36 H6Y 1.1120 109.93 -116.21 107.23 1.1147 +IC C35 C36 C37 C38 1.5403 114.79 -96.72 113.37 1.5384 +IC C38 C36 *C37 H7X 1.5384 113.37 124.26 109.66 1.1114 +IC H7X C36 *C37 H7Y 1.1114 109.66 116.90 108.33 1.1150 +IC C36 C37 C38 C39 1.5396 113.37 -176.98 113.66 1.5393 +IC C39 C37 *C38 H8X 1.5393 113.66 -123.13 110.21 1.1107 +IC H8X C37 *C38 H8Y 1.1107 110.21 -116.72 108.12 1.1141 +IC C37 C38 C39 C310 1.5384 113.66 -67.32 114.98 1.5412 +IC C310 C38 *C39 H9X 1.5412 114.98 121.99 108.65 1.1131 +IC H9X C38 *C39 H9Y 1.1131 108.65 116.07 108.54 1.1129 +IC C38 C39 C310 C311 1.5393 114.98 -59.10 115.15 1.5391 +IC C311 C39 *C31 H10X 4.3520 21.08 -62.16 20.70 5.5478 +IC H10X C39 *C31 H10Y 5.5478 20.70 44.35 19.66 6.4331 +IC C39 C310 C311 C312 1.5412 115.15 -56.76 114.89 1.5327 +IC C312 C310 *C31 H11X 4.8312 27.76 25.46 5.09 3.4146 +IC H11X C310 *C31 H11Y 3.4146 5.09 -91.07 21.38 4.4060 +IC C310 C311 C312 H12X 1.5391 114.89 -57.58 110.52 1.1109 +IC H12X C311 *C31 H12Y 5.8485 18.17 43.95 25.29 5.0871 +IC H12X C311 *C31 H12Z 5.8485 18.17 0.07 29.12 4.3175 + +RESI DLPE 0.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylethanolamine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL2 0.13 ! | +ATOM H12A HAL2 0.09 ! H12A--C12---H12B +ATOM H12B HAL2 0.09 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL3 -0.27 ! | +ATOM H12R HAL3 0.09 ! H12R---C212--H12S | +ATOM H12S HAL3 0.09 ! | +ATOM H12T HAL3 0.09 ! H12T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL3 -0.27 ! | +ATOM H12X HAL3 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL3 0.09 ! | +ATOM H12Z HAL3 0.09 ! H12Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 H12T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 H12Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.5081 111.59 -73.10 113.26 1.4276 +IC C11 N *C12 H12A 1.5457 111.59 -120.62 107.97 1.1100 +IC HN1 C12 *N HN2 1.0538 110.27 -125.06 113.96 1.0325 +IC HN1 C12 *N HN3 1.0538 110.27 115.83 105.31 1.0629 +IC HN1 N C12 C11 1.0538 110.27 -58.43 111.59 1.5457 +IC H12A N *C12 H12B 1.1100 107.97 -118.48 107.57 1.1089 +IC O12 C12 *C11 H11A 1.4276 113.26 -118.43 107.57 1.1140 +IC H11A C12 *C11 H11B 1.1140 107.57 -115.51 110.35 1.1121 +IC C12 C11 O12 P 1.5457 113.26 73.21 123.11 1.5821 +IC C11 O12 P O11 1.4276 123.11 34.25 100.92 1.5725 +IC O11 O12 *P O13 1.5725 100.92 118.29 112.02 1.4695 +IC O11 O12 *P O14 1.5725 100.92 -108.59 105.98 1.4820 +IC O12 P O11 C1 1.5821 100.92 93.08 123.05 1.4250 +IC P O11 C1 C2 1.5725 123.05 -158.55 108.93 1.5522 +IC C2 O11 *C1 HA 1.5522 108.93 -118.72 109.36 1.1135 +IC HA O11 *C1 HB 1.1135 109.36 -119.33 112.35 1.1156 +IC O11 C1 C2 C3 1.4250 108.93 -50.37 110.31 1.5644 +IC C3 C1 *C2 O21 1.5644 110.31 122.15 109.56 1.4463 !defines S chirality +IC C3 C1 *C2 HS 1.5644 110.31 -116.40 109.18 1.1165 !defines S chirality +IC C1 C2 O21 C21 1.5522 109.56 79.76 113.36 1.3301 +IC C2 O21 C21 C22 1.4463 113.36 -171.78 109.82 1.5286 +IC C22 O21 *C21 O22 1.5286 109.82 179.59 125.69 1.2157 +IC O21 C21 C22 C23 1.3301 109.82 -96.56 112.64 1.5461 +IC C23 C21 *C22 H2R 1.5461 112.64 -119.55 106.22 1.1113 +IC H2R C21 *C22 H2S 1.1113 106.22 -116.80 109.41 1.1071 +IC C1 C2 C3 O31 1.5522 110.31 153.88 112.56 1.4435 +IC O31 C2 *C3 HX 1.4435 112.56 -125.97 110.32 1.1120 +IC HX C2 *C3 HY 1.1120 110.32 -114.28 106.98 1.1128 +IC C2 C3 O31 C31 1.5644 112.56 -90.79 115.60 1.3262 +IC C3 O31 C31 C32 1.4435 115.60 169.19 109.07 1.5269 +IC C32 O31 *C31 O32 1.5269 109.07 -178.13 126.32 1.2224 +IC O31 C31 C32 C33 1.3262 109.07 105.25 113.97 1.5441 +IC C33 C31 *C32 H2X 1.5441 113.97 -122.05 108.45 1.1103 +IC H2X C31 *C32 H2Y 1.1103 108.45 -116.70 107.29 1.1094 +IC C21 C22 C23 C24 1.5286 112.64 72.21 112.51 1.5338 +IC C24 C22 *C23 H3R 1.5338 112.51 -123.50 110.52 1.1136 +IC H3R C22 *C23 H3S 1.1136 110.52 -117.13 108.24 1.1150 +IC C22 C23 C24 C25 1.5461 112.51 173.89 113.24 1.5353 +IC C25 C23 *C24 H4R 1.5353 113.24 -120.86 108.78 1.1132 +IC H4R C23 *C24 H4S 1.1132 108.78 -117.56 109.21 1.1134 +IC C23 C24 C25 C26 1.5338 113.24 -179.11 112.15 1.5349 +IC C26 C24 *C25 H5R 1.5349 112.15 -121.41 109.36 1.1133 +IC H5R C24 *C25 H5S 1.1133 109.36 -117.59 109.16 1.1133 +IC C24 C25 C26 C27 1.5353 112.15 177.84 113.48 1.5342 +IC C27 C25 *C26 H6R 1.5342 113.48 -121.24 108.98 1.1132 +IC H6R C25 *C26 H6S 1.1132 108.98 -117.52 109.02 1.1130 +IC C25 C26 C27 C28 1.5349 113.48 -179.41 112.03 1.5353 +IC C28 C26 *C27 H7R 1.5353 112.03 -121.20 109.25 1.1132 +IC H7R C26 *C27 H7S 1.1132 109.25 -117.63 109.28 1.1130 +IC C26 C27 C28 C29 1.5342 112.03 -179.77 113.13 1.5342 +IC C29 C27 *C28 H8R 1.5342 113.13 -121.43 109.07 1.1131 +IC H8R C27 *C28 H8S 1.1131 109.07 -117.27 109.04 1.1132 +IC C27 C28 C29 C210 1.5353 113.13 -179.80 112.43 1.5353 +IC C210 C28 *C29 H9R 1.5353 112.43 -121.20 109.12 1.1132 +IC H9R C28 *C29 H9S 1.1132 109.12 -117.50 109.24 1.1131 +IC C28 C29 C210 C211 1.5342 112.43 -179.68 112.77 1.5338 +IC C211 C29 *C210 H10R 1.5338 112.77 -121.35 109.16 1.1131 +IC H10R C29 *C210 H10S 1.1131 109.16 -117.35 109.14 1.1132 +IC C29 C210 C211 C212 1.5353 112.77 -179.85 113.38 1.5309 +IC C212 C210 *C211 H11R 1.5309 113.38 -121.68 108.78 1.1141 +IC H11R C210 *C211 H11S 1.1141 108.78 -116.64 108.78 1.1140 +IC C210 C211 C212 H12R 1.5338 113.38 60.06 110.50 1.1112 +IC H12R C211 *C212 H12S 1.1112 110.50 -119.88 110.53 1.1113 +IC H12R C211 *C212 H12T 1.1112 110.50 120.06 110.61 1.1113 +IC C31 C32 C33 C34 1.5269 113.97 -176.87 110.60 1.5345 +IC C34 C32 *C33 H3X 1.5345 110.60 -121.15 110.42 1.1131 +IC H3X C32 *C33 H3Y 1.1131 110.42 -119.02 109.90 1.1145 +IC C32 C33 C34 C35 1.5441 110.60 178.15 113.68 1.5334 +IC C35 C33 *C34 H4X 1.5334 113.68 -121.01 108.74 1.1141 +IC H4X C33 *C34 H4Y 1.1141 108.74 -116.97 109.36 1.1132 +IC C33 C34 C35 C36 1.5345 113.68 -177.06 111.90 1.5350 +IC C36 C34 *C35 H5X 1.5350 111.90 -121.43 109.53 1.1127 +IC H5X C34 *C35 H5Y 1.1127 109.53 -117.89 109.27 1.1134 +IC C34 C35 C36 C37 1.5334 111.90 179.23 112.99 1.5340 +IC C37 C35 *C36 H6X 1.5340 112.99 -121.08 108.94 1.1138 +IC H6X C35 *C36 H6Y 1.1138 108.94 -117.23 109.34 1.1132 +IC C35 C36 C37 C38 1.5350 112.99 -177.88 112.25 1.5344 +IC C38 C36 *C37 H7X 1.5344 112.25 -121.43 109.33 1.1129 +IC H7X C36 *C37 H7Y 1.1129 109.33 -117.59 109.16 1.1132 +IC C36 C37 C38 C39 1.5340 112.25 179.64 112.89 1.5342 +IC C39 C37 *C38 H8X 1.5342 112.89 -121.23 109.02 1.1134 +IC H8X C37 *C38 H8Y 1.1134 109.02 -117.22 109.17 1.1131 +IC C37 C38 C39 C310 1.5344 112.89 -179.25 112.43 1.5347 +IC C310 C38 *C39 H9X 1.5347 112.43 -121.34 109.21 1.1130 +IC H9X C38 *C39 H9Y 1.1130 109.21 -117.49 109.18 1.1132 +IC C38 C39 C310 C311 1.5342 112.43 -179.94 112.73 1.5336 +IC C311 C39 *C310 H10X 1.5336 112.73 -121.36 109.09 1.1132 +IC H10X C39 *C310 H10Y 1.1132 109.09 -117.30 109.12 1.1130 +IC C39 C310 C311 C312 1.5347 112.73 -179.76 113.35 1.5310 +IC C312 C310 *C311 H11X 1.5310 113.35 -121.66 108.73 1.1141 +IC H11X C310 *C311 H11Y 1.1141 108.73 -116.65 108.75 1.1141 +IC C310 C311 C312 H12X 1.5336 113.35 60.17 110.49 1.1114 +IC H12X C311 *C312 H12Y 1.1114 110.49 -119.95 110.51 1.1114 +IC H12X C311 *C312 H12Z 1.1114 110.49 120.02 110.54 1.1114 + +RESI DLPS -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylserine +! +! R1 - CH2 +! | (-) +! R2 - CH CO2 +! | (-) | (+) +! CH2 - PO4 - CH2 - CH - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! | +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 +ATOM H12A HBL 0.10 ! | +GROUP ! | O13A (-) +ATOM C13 CCL 0.34 ! | || +ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B +ATOM O13B OCL -0.67 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL3 -0.27 ! | +ATOM H12R HAL3 0.09 ! H12R---C212--H12S | +ATOM H12S HAL3 0.09 ! | +ATOM H12T HAL3 0.09 ! H12T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL3 -0.27 ! | +ATOM H12X HAL3 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL3 0.09 ! | +ATOM H12Z HAL3 0.09 ! H12Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND O13B C13 C13 C12 +DOUBLE C13 O13A +BOND C12 H12A C12 C11 C1 O11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 H12T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 H12Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.4891 109.93 64.23 111.52 1.4345 +IC N C12 C13 O13B 1.4891 108.78 -175.98 117.97 1.2539 +IC HN1 C12 *N HN2 1.0594 109.33 118.39 102.42 1.0478 +IC HN1 C12 *N HN3 1.0594 109.33 -123.51 111.37 1.0290 +IC HN1 N C12 C11 1.0594 109.33 -16.80 109.93 1.5580 +IC C11 N *C12 C13 1.5580 109.93 -121.84 108.78 1.5424 +IC C13 N *C12 H12A 1.5424 108.78 -117.79 109.18 1.0794 +IC O13B C12 *C13 O13A 1.2539 117.97 178.90 118.13 1.2655 +IC O12 C12 *C11 H11A 1.4345 111.52 -126.26 110.05 1.1169 +IC H11A C12 *C11 H11B 1.1169 110.05 -115.34 107.30 1.1148 +IC C12 C11 O12 P 1.5580 111.52 -99.98 122.21 1.5848 +IC C11 O12 P O11 1.4345 122.21 -55.63 102.29 1.5789 +IC O11 O12 *P O13 1.5789 102.29 -117.49 109.44 1.4730 +IC O11 O12 *P O14 1.5789 102.29 114.26 105.55 1.4828 +IC O12 P O11 C1 1.5848 102.29 -57.27 120.48 1.4322 +IC P O11 C1 C2 1.5789 120.48 -87.79 112.61 1.5559 +IC C2 O11 *C1 HA 1.5559 112.61 -118.54 108.31 1.1125 +IC HA O11 *C1 HB 1.1125 108.31 -117.75 112.02 1.1146 +IC O11 C1 C2 C3 1.4322 112.61 -179.46 111.68 1.5589 +IC C3 C1 *C2 O21 1.5589 111.68 122.72 107.77 1.4403 +IC C3 C1 *C2 HS 1.5589 111.68 -118.15 106.82 1.1170 +IC C1 C2 O21 C21 1.5559 107.77 162.21 115.61 1.3150 +IC C2 O21 C21 C22 1.4403 115.61 -174.15 108.52 1.5308 +IC C22 O21 *C21 O22 1.5308 108.52 -178.93 126.48 1.2177 +IC O21 C21 C22 C23 1.3150 108.52 -161.76 112.30 1.5451 +IC C23 C21 *C22 H2R 1.5451 112.30 -121.50 107.45 1.1092 +IC H2R C21 *C22 H2S 1.1092 107.45 -116.98 108.10 1.1093 +IC C1 C2 C3 O31 1.5559 111.68 -52.51 110.63 1.4450 +IC O31 C2 *C3 HX 1.4450 110.63 -119.21 108.84 1.1107 +IC HX C2 *C3 HY 1.1107 108.84 -115.84 107.52 1.1153 +IC C2 C3 O31 C31 1.5589 110.63 112.86 117.20 1.3272 +IC C3 O31 C31 C32 1.4450 117.20 -168.35 109.07 1.5279 +IC C32 O31 *C31 O32 1.5279 109.07 177.73 126.07 1.2164 +IC O31 C31 C32 C33 1.3272 109.07 -74.25 112.64 1.5444 +IC C33 C31 *C32 H2X 1.5444 112.64 -122.66 108.07 1.1084 +IC H2X C31 *C32 H2Y 1.1084 108.07 -116.55 107.15 1.1113 +IC C21 C22 C23 C24 1.5308 112.30 177.91 112.32 1.5359 +IC C24 C22 *C23 H3R 1.5359 112.32 -121.07 108.67 1.1133 +IC H3R C22 *C23 H3S 1.1133 108.67 -117.41 109.71 1.1143 +IC C22 C23 C24 C25 1.5451 112.32 179.66 113.72 1.5385 +IC C25 C23 *C24 H4R 1.5385 113.72 -121.18 108.53 1.1139 +IC H4R C23 *C24 H4S 1.1139 108.53 -116.88 109.06 1.1131 +IC C23 C24 C25 C26 1.5359 113.72 62.22 113.52 1.5367 +IC C26 C24 *C25 H5R 1.5367 113.52 -121.83 109.08 1.1132 +IC H5R C24 *C25 H5S 1.1132 109.08 -117.13 108.61 1.1135 +IC C24 C25 C26 C27 1.5385 113.52 176.56 112.95 1.5368 +IC C27 C25 *C26 H6R 1.5368 112.95 -121.36 109.02 1.1128 +IC H6R C25 *C26 H6S 1.1128 109.02 -117.16 108.98 1.1100 +IC C25 C26 C27 C28 1.5367 112.95 -179.20 113.93 1.5399 +IC C28 C26 *C27 H7R 1.5399 113.93 -123.64 110.16 1.1113 +IC H7R C26 *C27 H7S 1.1113 110.16 -116.59 107.25 1.1144 +IC C26 C27 C28 C29 1.5368 113.93 -93.70 114.93 1.5420 +IC C29 C27 *C28 H8R 1.5420 114.93 -118.47 107.45 1.1152 +IC H8R C27 *C28 H8S 1.1152 107.45 -115.96 109.97 1.1105 +IC C27 C28 C29 C210 1.5399 114.93 66.39 115.90 1.5399 +IC C210 C28 *C29 H9R 1.5399 115.90 -122.16 108.40 1.1133 +IC H9R C28 *C29 H9S 1.1133 108.40 -115.77 108.31 1.1129 +IC C28 C29 C210 C211 1.5420 115.90 58.41 115.07 1.5388 +IC C211 C29 *C21 H10R 6.3253 16.96 95.07 9.47 6.0286 +IC H10R C29 *C21 H10S 6.0286 9.47 -36.77 15.90 7.3839 +IC C29 C210 C211 C212 1.5399 115.07 62.51 114.55 1.5323 +IC C212 C210 *C21 H11R 7.6123 19.62 -35.47 18.04 5.8989 +IC H11R C210 *C21 H11S 5.8989 18.04 60.92 17.08 5.6654 +IC C210 C211 C212 H12R 1.5388 114.55 -63.16 110.67 1.1109 +IC H12R C211 *C21 H12S 8.3272 6.96 47.64 15.22 7.5216 +IC H12R C211 *C21 H12T 8.3272 6.96 101.62 9.10 8.1865 +IC C31 C32 C33 C34 1.5279 112.64 -75.87 112.70 1.5364 +IC C34 C32 *C33 H3X 1.5364 112.70 -119.26 108.25 1.1151 +IC H3X C32 *C33 H3Y 1.1151 108.25 -116.69 110.11 1.1123 +IC C32 C33 C34 C35 1.5444 112.70 178.13 113.13 1.5382 +IC C35 C33 *C34 H4X 1.5382 113.13 -123.33 110.68 1.1125 +IC H4X C33 *C34 H4Y 1.1125 110.68 -116.62 107.51 1.1143 +IC C33 C34 C35 C36 1.5364 113.13 -99.87 114.17 1.5392 +IC C36 C34 *C35 H5X 1.5392 114.17 -119.78 108.39 1.1145 +IC H5X C34 *C35 H5Y 1.1145 108.39 -116.66 109.33 1.1122 +IC C34 C35 C36 C37 1.5382 114.17 58.34 114.39 1.5358 +IC C37 C35 *C36 H6X 1.5358 114.39 -121.49 108.81 1.1134 +IC H6X C35 *C36 H6Y 1.1134 108.81 -116.81 108.64 1.1131 +IC C35 C36 C37 C38 1.5392 114.39 177.41 112.36 1.5361 +IC C38 C36 *C37 H7X 1.5361 112.36 -121.51 109.38 1.1127 +IC H7X C36 *C37 H7Y 1.1127 109.38 -117.65 108.97 1.1127 +IC C36 C37 C38 C39 1.5358 112.36 -179.01 113.81 1.5389 +IC C39 C37 *C38 H8X 1.5389 113.81 -122.34 109.05 1.1122 +IC H8X C37 *C38 H8Y 1.1122 109.05 -116.63 108.59 1.1131 +IC C37 C38 C39 C310 1.5361 113.81 -60.02 115.00 1.5410 +IC C310 C38 *C39 H9X 1.5410 115.00 121.40 108.49 1.1136 +IC H9X C38 *C39 H9Y 1.1136 108.49 116.27 108.68 1.1127 +IC C38 C39 C310 C311 1.5389 115.00 -56.60 115.12 1.5388 +IC C311 C39 *C31 H10X 5.1057 25.95 -55.74 21.34 5.7488 +IC H10X C39 *C31 H10Y 5.7488 21.34 -12.53 13.96 4.1024 +IC C39 C310 C311 C312 1.5410 115.12 -57.44 114.57 1.5324 +IC C312 C310 *C31 H11X 6.5942 20.77 20.50 25.40 4.6121 +IC H11X C310 *C31 H11Y 4.6121 25.40 -52.28 25.06 4.8387 +IC C310 C311 C312 H12X 1.5388 114.57 -55.45 110.37 1.1106 +IC H12X C311 *C31 H12Y 7.2220 5.07 -173.55 9.39 7.0599 +IC H12X C311 *C31 H12Z 7.2220 5.07 102.38 12.47 6.8714 + +RESI DLPA -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidic acid +! +! R1 - CH2 +! | +! R2 - CH +! | (-) +! CH2 - PO4 - H +! +! Polar Head and glycerol backbone +GROUP ! H12 + ! | +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.82 ! \ / alpha3 +ATOM O14 O2L -0.82 ! P (+) +ATOM O12 OHL -0.68 ! / \ alpha2 +ATOM H12 HOL 0.34 ! (-) O14 O11 +ATOM O11 OSLP -0.62 ! | +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL3 -0.27 ! | +ATOM H12R HAL3 0.09 ! H12R---C212--H12S | +ATOM H12S HAL3 0.09 ! | +ATOM H12T HAL3 0.09 ! H12T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL3 -0.27 ! | +ATOM H12X HAL3 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL3 0.09 ! | +ATOM H12Z HAL3 0.09 ! H12Z + +! Polar Head +BOND O12 P P O11 P O13 P O14 +BOND O12 H12 O11 C1 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 H12T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 H12Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC O11 P O12 H12 1.5807 107.12 179.80 105.25 0.9594 +IC O12 O11 *P O13 1.5648 107.12 112.86 111.62 1.4716 +IC O12 O11 *P O14 1.5648 107.12 -112.61 111.22 1.4723 +IC O12 P O11 C1 1.5648 107.12 177.80 116.98 1.4333 +IC P O11 C1 C2 1.5807 116.98 177.37 111.07 1.5515 +IC C2 O11 *C1 HA 1.5515 111.07 -119.84 110.91 1.1162 +IC HA O11 *C1 HB 1.1162 110.91 -120.43 110.17 1.1153 +IC O11 C1 C2 C3 1.4333 111.07 176.43 111.27 1.5550 +IC C3 C1 *C2 O21 1.5550 111.27 121.76 108.25 1.4404 +IC C3 C1 *C2 HS 1.5550 111.27 -118.60 106.44 1.1164 +IC C1 C2 O21 C21 1.5515 108.25 160.25 115.39 1.3128 +IC C2 O21 C21 C22 1.4404 115.39 -175.42 109.02 1.5311 +IC C22 O21 *C21 O22 1.5311 109.02 -179.90 126.22 1.2211 +IC O21 C21 C22 C23 1.3128 109.02 -146.89 112.22 1.5455 +IC C23 C21 *C22 H2R 1.5455 112.22 -121.45 107.29 1.1089 +IC H2R C21 *C22 H2S 1.1089 107.29 -117.05 108.56 1.1101 +IC C1 C2 C3 O31 1.5515 111.27 -53.46 110.54 1.4449 +IC O31 C2 *C3 HX 1.4449 110.54 -121.38 109.64 1.1117 +IC HX C2 *C3 HY 1.1117 109.64 -117.05 105.80 1.1178 +IC C2 C3 O31 C31 1.5550 110.54 158.35 114.35 1.3256 +IC C3 O31 C31 C32 1.4449 114.35 -176.09 109.65 1.5294 +IC C32 O31 *C31 O32 1.5294 109.65 179.65 125.67 1.2169 +IC O31 C31 C32 C33 1.3256 109.65 -72.37 112.57 1.5466 +IC C33 C31 *C32 H2X 1.5466 112.57 -121.63 107.53 1.1091 +IC H2X C31 *C32 H2Y 1.1091 107.53 -117.09 107.69 1.1107 +IC C21 C22 C23 C24 1.5311 112.22 179.54 112.51 1.5364 +IC C24 C22 *C23 H3R 1.5364 112.51 -121.13 108.49 1.1130 +IC H3R C22 *C23 H3S 1.1130 108.49 -117.39 109.92 1.1139 +IC C22 C23 C24 C25 1.5455 112.51 -179.22 113.65 1.5384 +IC C25 C23 *C24 H4R 1.5384 113.65 -121.46 108.66 1.1134 +IC H4R C23 *C24 H4S 1.1134 108.66 -116.72 109.19 1.1125 +IC C23 C24 C25 C26 1.5364 113.65 62.74 113.39 1.5362 +IC C26 C24 *C25 H5R 1.5362 113.39 -121.74 108.99 1.1124 +IC H5R C24 *C25 H5S 1.1124 108.99 -117.06 108.76 1.1132 +IC C24 C25 C26 C27 1.5384 113.39 177.89 113.04 1.5364 +IC C27 C25 *C26 H6R 1.5364 113.04 -121.64 108.93 1.1132 +IC H6R C25 *C26 H6S 1.1132 108.93 -117.12 108.97 1.1105 +IC C25 C26 C27 C28 1.5362 113.04 178.52 113.41 1.5398 +IC C28 C26 *C27 H7R 1.5398 113.41 -123.32 110.02 1.1121 +IC H7R C26 *C27 H7S 1.1121 110.02 -116.54 107.46 1.1143 +IC C26 C27 C28 C29 1.5364 113.41 -97.04 114.60 1.5421 +IC C29 C27 *C28 H8R 1.5421 114.60 -118.72 107.58 1.1150 +IC H8R C27 *C28 H8S 1.1150 107.58 -116.06 109.94 1.1114 +IC C27 C28 C29 C210 1.5398 114.60 65.36 115.76 1.5407 +IC C210 C28 *C29 H9R 1.5407 115.76 -121.82 108.23 1.1136 +IC H9R C28 *C29 H9S 1.1136 108.23 -115.82 108.37 1.1128 +IC C28 C29 C210 C211 1.5421 115.76 61.40 114.96 1.5394 +IC C211 C29 *C21 H10R 6.2855 16.87 58.09 15.94 7.3741 +IC H10R C29 *C21 H10S 7.3741 15.94 37.59 9.67 6.0245 +IC C29 C210 C211 C212 1.5407 114.96 61.78 114.52 1.5321 +IC C212 C210 *C21 H11R 7.5634 19.79 -35.10 18.02 5.8397 +IC H11R C210 *C21 H11S 5.8397 18.02 61.72 17.11 5.6424 +IC C210 C211 C212 H12R 1.5394 114.52 -64.52 110.83 1.1101 +IC H12R C211 *C21 H12S 8.2634 7.45 100.22 8.93 8.1609 +IC H12R C211 *C21 H12T 8.2634 7.45 47.68 15.45 7.4617 +IC C31 C32 C33 C34 1.5294 112.57 -62.93 112.69 1.5345 +IC C34 C32 *C33 H3X 1.5345 112.69 -120.38 108.62 1.1136 +IC H3X C32 *C33 H3Y 1.1136 108.62 -117.11 109.87 1.1139 +IC C32 C33 C34 C35 1.5466 112.69 -175.81 113.30 1.5377 +IC C35 C33 *C34 H4X 1.5377 113.30 -121.47 108.66 1.1126 +IC H4X C33 *C34 H4Y 1.1126 108.66 -116.84 109.49 1.1131 +IC C33 C34 C35 C36 1.5345 113.30 -171.47 112.34 1.5367 +IC C36 C34 *C35 H5X 1.5367 112.34 -120.86 108.21 1.1127 +IC H5X C34 *C35 H5Y 1.1127 108.21 -117.27 109.95 1.1122 +IC C34 C35 C36 C37 1.5377 112.34 78.14 112.77 1.5375 +IC C37 C35 *C36 H6X 1.5375 112.77 -120.98 108.02 1.1135 +IC H6X C35 *C36 H6Y 1.1135 108.02 -117.38 110.10 1.1132 +IC C35 C36 C37 C38 1.5367 112.77 -156.33 112.62 1.5359 +IC C38 C36 *C37 H7X 1.5359 112.62 -122.93 109.55 1.1121 +IC H7X C36 *C37 H7Y 1.1121 109.55 -116.93 108.87 1.1128 +IC C36 C37 C38 C39 1.5375 112.62 -179.76 114.09 1.5399 +IC C39 C37 *C38 H8X 1.5399 114.09 -121.35 108.41 1.1131 +IC H8X C37 *C38 H8Y 1.1131 108.41 -116.50 109.16 1.1129 +IC C37 C38 C39 C310 1.5359 114.09 -54.04 115.37 1.5428 +IC C310 C38 *C39 H9X 1.5428 115.37 121.48 108.41 1.1134 +IC H9X C38 *C39 H9Y 1.1134 108.41 115.94 108.45 1.1126 +IC C38 C39 C310 C311 1.5399 115.37 -54.53 115.53 1.5405 +IC C311 C39 *C31 H10X 5.4305 19.11 -39.82 17.59 7.1316 +IC H10X C39 *C31 H10Y 7.1316 17.59 -37.40 16.13 5.8102 +IC C39 C310 C311 C312 1.5428 115.53 -59.09 114.74 1.5325 +IC C312 C310 *C31 H11X 6.4402 23.45 -48.72 18.92 5.1916 +IC H11X C310 *C31 H11Y 5.1916 18.92 71.99 14.56 4.5649 +IC C310 C311 C312 H12X 1.5405 114.74 -56.49 110.38 1.1108 +IC H12X C311 *C31 H12Y 7.3427 9.58 63.13 15.60 6.8602 +IC H12X C311 *C31 H12Z 7.3427 9.58 16.97 20.48 6.1636 + +RESI DLPG -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylglycerol +! +! R1 - CH2 +! | +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH(OH) - CH2OH +! +! Polar Head and glycerol backbone +GROUP ! +ATOM C13 CTL2 0.05 ! +ATOM H13A HAL2 0.09 ! H13A +ATOM H13B HAL2 0.09 ! | +ATOM OC3 OHL -0.65 ! | +ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 +GROUP ! | +ATOM C12 CTL1 0.14 ! | +ATOM H12A HAL1 0.09 ! | +ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 +ATOM HO2 HOL 0.42 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL3 -0.27 ! | +ATOM H12R HAL3 0.09 ! H12R---C212--H12S | +ATOM H12S HAL3 0.09 ! | +ATOM H12T HAL3 0.09 ! H12T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL3 -0.27 ! | +ATOM H12X HAL3 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL3 0.09 ! | +ATOM H12Z HAL3 0.09 ! H12Z + +! Polar Head +BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 +BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 H12T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 H12Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 C12 C11 O12 1.5488 112.66 -35.81 112.39 1.4344 +IC OC3 C13 C12 C11 1.4270 110.57 -42.21 112.66 1.5571 +IC OC3 C12 *C13 H13A 1.4270 110.57 -122.49 109.88 1.1107 +IC OC3 C12 *C13 H13B 1.4270 110.57 118.97 108.79 1.1138 +IC C12 C13 OC3 HO3 1.5488 110.57 57.80 102.36 0.9730 +IC C11 C13 *C12 OC2 1.5571 112.66 -123.12 109.82 1.4244 +IC OC2 C13 *C12 H12A 1.4244 109.82 -117.60 108.41 1.1125 +IC C13 C12 OC2 HO2 1.5488 109.82 76.72 104.26 0.9856 +IC O12 C12 *C11 H11A 1.4344 112.39 -127.09 110.08 1.1160 +IC H11A C12 *C11 H11B 1.1160 110.08 -115.04 106.84 1.1128 +IC C12 C11 O12 P 1.5571 112.39 -88.77 119.48 1.5876 +IC C11 O12 P O11 1.4344 119.48 -61.43 101.30 1.5863 +IC O11 O12 *P O13 1.5863 101.30 -115.24 108.56 1.4777 +IC O11 O12 *P O14 1.5863 101.30 114.96 107.76 1.4796 +IC O12 P O11 C1 1.5876 101.30 -76.29 119.38 1.4327 +IC P O11 C1 C2 1.5863 119.38 -98.06 111.23 1.5544 +IC C2 O11 *C1 HA 1.5544 111.23 -119.43 109.09 1.1120 +IC HA O11 *C1 HB 1.1120 109.09 -117.62 112.27 1.1163 +IC O11 C1 C2 C3 1.4327 111.23 155.08 111.33 1.5580 +IC C3 C1 *C2 O21 1.5580 111.33 121.74 107.47 1.4417 +IC C3 C1 *C2 HS 1.5580 111.33 -118.17 107.50 1.1176 +IC C1 C2 O21 C21 1.5544 107.47 164.23 115.49 1.3176 +IC C2 O21 C21 C22 1.4417 115.49 178.81 109.28 1.5305 +IC C22 O21 *C21 O22 1.5305 109.28 -178.37 126.55 1.2162 +IC O21 C21 C22 C23 1.3176 109.28 -131.34 111.14 1.5453 +IC C23 C21 *C22 H2R 1.5453 111.14 -120.90 107.65 1.1085 +IC H2R C21 *C22 H2S 1.1085 107.65 -117.65 108.99 1.1090 +IC C1 C2 C3 O31 1.5544 111.33 -52.96 111.19 1.4430 +IC O31 C2 *C3 HX 1.4430 111.19 -125.73 110.75 1.1127 +IC HX C2 *C3 HY 1.1127 110.75 -116.02 106.99 1.1115 +IC C2 C3 O31 C31 1.5580 111.19 -84.70 114.67 1.3353 +IC C3 O31 C31 C32 1.4430 114.67 169.86 108.81 1.5299 +IC C32 O31 *C31 O32 1.5299 108.81 177.38 125.35 1.2164 +IC O31 C31 C32 C33 1.3353 108.81 159.05 112.77 1.5460 +IC C33 C31 *C32 H2X 1.5460 112.77 -123.39 109.05 1.1076 +IC H2X C31 *C32 H2Y 1.1076 109.05 -117.03 106.18 1.1130 +IC C21 C22 C23 C24 1.5305 111.14 175.26 112.68 1.5349 +IC C24 C22 *C23 H3R 1.5349 112.68 -120.99 108.81 1.1138 +IC H3R C22 *C23 H3S 1.1138 108.81 -117.44 109.55 1.1145 +IC C22 C23 C24 C25 1.5453 112.68 177.70 113.53 1.5386 +IC C25 C23 *C24 H4R 1.5386 113.53 -121.19 108.71 1.1137 +IC H4R C23 *C24 H4S 1.1137 108.71 -116.99 108.95 1.1129 +IC C23 C24 C25 C26 1.5349 113.53 61.28 113.60 1.5365 +IC C26 C24 *C25 H5R 1.5365 113.60 -121.63 109.02 1.1133 +IC H5R C24 *C25 H5S 1.1133 109.02 -117.12 108.66 1.1129 +IC C24 C25 C26 C27 1.5386 113.60 176.81 112.99 1.5371 +IC C27 C25 *C26 H6R 1.5371 112.99 -121.62 109.15 1.1127 +IC H6R C25 *C26 H6S 1.1127 109.15 -117.04 108.75 1.1098 +IC C25 C26 C27 C28 1.5365 112.99 -179.86 113.84 1.5403 +IC C28 C26 *C27 H7R 1.5403 113.84 -123.53 110.08 1.1118 +IC H7R C26 *C27 H7S 1.1118 110.08 -116.74 107.22 1.1147 +IC C26 C27 C28 C29 1.5371 113.84 -94.53 114.98 1.5423 +IC C29 C27 *C28 H8R 1.5423 114.98 -118.62 107.55 1.1151 +IC H8R C27 *C28 H8S 1.1151 107.55 -115.96 109.87 1.1107 +IC C27 C28 C29 C210 1.5403 114.98 64.14 115.87 1.5403 +IC C210 C28 *C29 H9R 1.5403 115.87 -121.83 108.31 1.1137 +IC H9R C28 *C29 H9S 1.1137 108.31 -115.81 108.37 1.1131 +IC C28 C29 C210 C211 1.5423 115.87 59.81 115.11 1.5388 +IC C211 C29 *C21 H10R 6.1917 16.71 58.06 16.02 7.3189 +IC H10R C29 *C21 H10S 7.3189 16.02 39.64 9.92 6.0006 +IC C29 C210 C211 C212 1.5403 115.11 63.48 114.60 1.5323 +IC C212 C210 *C21 H11R 7.4422 20.21 -37.03 18.08 5.7731 +IC H11R C210 *C21 H11S 5.7731 18.08 62.75 16.88 5.5091 +IC C210 C211 C212 H12R 1.5388 114.60 -63.42 110.71 1.1104 +IC H12R C211 *C21 H12S 8.1749 7.44 94.78 9.78 8.0156 +IC H12R C211 *C21 H12T 8.1749 7.44 43.36 16.00 7.3146 +IC C31 C32 C33 C34 1.5299 112.77 -69.13 113.47 1.5366 +IC C34 C32 *C33 H3X 1.5366 113.47 -120.56 108.49 1.1138 +IC H3X C32 *C33 H3Y 1.1138 108.49 -116.78 109.56 1.1146 +IC C32 C33 C34 C35 1.5460 113.47 179.47 111.91 1.5361 +IC C35 C33 *C34 H4X 1.5361 111.91 -120.27 108.72 1.1128 +IC H4X C33 *C34 H4Y 1.1128 108.72 -117.78 109.88 1.1117 +IC C33 C34 C35 C36 1.5366 111.91 -176.09 114.38 1.5378 +IC C36 C34 *C35 H5X 1.5378 114.38 -122.11 108.55 1.1125 +IC H5X C34 *C35 H5Y 1.1125 108.55 -116.55 108.53 1.1134 +IC C34 C35 C36 C37 1.5361 114.38 64.23 113.71 1.5384 +IC C37 C35 *C36 H6X 1.5384 113.71 -123.26 109.44 1.1114 +IC H6X C35 *C36 H6Y 1.1114 109.44 -116.46 107.95 1.1137 +IC C35 C36 C37 C38 1.5378 113.71 -112.31 113.00 1.5356 +IC C38 C36 *C37 H7X 1.5356 113.00 -120.62 109.15 1.1127 +IC H7X C36 *C37 H7Y 1.1127 109.15 -116.85 109.17 1.1122 +IC C36 C37 C38 C39 1.5384 113.00 179.54 113.61 1.5384 +IC C39 C37 *C38 H8X 1.5384 113.61 -122.94 109.27 1.1115 +IC H8X C37 *C38 H8Y 1.1115 109.27 -116.56 107.99 1.1133 +IC C37 C38 C39 C310 1.5356 113.61 -67.79 114.78 1.5409 +IC C310 C38 *C39 H9X 1.5409 114.78 121.64 108.49 1.1131 +IC H9X C38 *C39 H9Y 1.1131 108.49 116.32 108.77 1.1127 +IC C38 C39 C310 C311 1.5384 114.78 -60.02 115.17 1.5390 +IC C311 C39 *C31 H10X 4.3669 20.38 -77.56 19.42 5.1399 +IC H10X C39 *C31 H10Y 5.1399 19.42 43.15 20.02 6.2479 +IC C39 C310 C311 C312 1.5409 115.17 -54.81 114.62 1.5319 +IC C312 C310 *C31 H11X 5.2048 28.12 29.00 13.18 3.4733 +IC H11X C310 *C31 H11Y 3.4733 13.18 -85.71 21.85 4.2194 +IC C310 C311 C312 H12X 1.5390 114.62 -55.10 110.50 1.1105 +IC H12X C311 *C31 H12Y 6.1611 13.80 52.73 21.20 5.5856 +IC H12X C311 *C31 H12Z 6.1611 13.80 8.73 26.64 4.8649 + +RESI DMPC 0.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylcholine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - N(CH3)3 +! +! Polar Head and glycerol backbone +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C13 CTL5 -0.35 ! H15A-C15-H15C +ATOM H13A HL 0.25 ! | +ATOM H13B HL 0.25 ! H13B | H14A +ATOM H13C HL 0.25 ! | | | +ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) +ATOM H14A HL 0.25 ! | | | +ATOM H14B HL 0.25 ! H13C | H14C +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! | alpha6 +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +ATOM C12 CTL2 -0.10 ! H12A--C12---H12B +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! | +GROUP ! alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL3 -0.27 ! | +ATOM H14R HAL3 0.09 ! H14R---C214--H14S | +ATOM H14S HAL3 0.09 ! | +ATOM H14T HAL3 0.09 ! H14T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL3 -0.27 ! | +ATOM H14X HAL3 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL3 0.09 ! | +ATOM H14Z HAL3 0.09 ! H14Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 H14T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 H14Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 N C12 C11 1.4955 110.64 57.27 116.86 1.5415 +IC C15 N C12 C11 1.4976 109.72 180.00 116.86 1.5415 +IC C13 C12 *N C14 1.4955 110.64 -119.74 108.01 1.5030 +IC C13 C12 *N C15 1.4955 110.64 122.73 109.72 1.4976 +IC C12 N C13 H13A 1.5224 110.64 -177.67 111.18 1.0813 +IC H13A N *C13 H13B 1.0813 111.18 119.03 109.35 1.0870 +IC H13A N *C13 H13C 1.0813 111.18 -122.04 111.32 1.0813 +IC C12 N C14 H14A 1.5224 108.01 56.08 111.03 1.0952 +IC H14A N *C14 H14B 1.0952 111.03 123.93 113.88 1.0740 +IC H14A N *C14 H14C 1.0952 111.03 -112.36 110.24 1.0938 +IC C12 N C15 H15A 1.5224 109.72 176.74 110.89 1.0821 +IC H15A N *C15 H15B 1.0821 110.89 121.45 111.48 1.0812 +IC H15A N *C15 H15C 1.0821 110.89 -118.76 109.68 1.0875 +IC C11 N *C12 H12A 1.5415 116.86 -126.38 111.91 1.0785 +IC H12A N *C12 H12B 1.0785 111.91 -116.30 108.18 1.0972 +IC N C12 C11 O12 1.5224 116.86 127.42 108.31 1.4234 +IC O12 C12 *C11 H11A 1.4234 108.31 -123.13 113.24 1.1138 +IC H11A C12 *C11 H11B 1.1138 113.24 -118.65 109.16 1.1130 +IC C12 C11 O12 P 1.5415 108.31 -67.88 118.40 1.5875 +IC C11 O12 P O11 1.4234 118.40 -166.94 104.13 1.5782 +IC O11 O12 *P O13 1.5782 104.13 117.91 108.15 1.4793 +IC O11 O12 *P O14 1.5782 104.13 -117.27 106.75 1.4823 +IC O12 P O11 C1 1.5875 104.13 177.32 118.17 1.4318 +IC P O11 C1 C2 1.5782 118.17 167.65 110.87 1.5511 +IC C2 O11 *C1 HA 1.5511 110.87 -119.11 111.42 1.1172 +IC HA O11 *C1 HB 1.1172 111.42 -120.82 110.01 1.1145 +IC O11 C1 C2 C3 1.4318 110.87 177.69 110.63 1.5578 +IC C3 C1 *C2 O21 1.5578 110.63 120.78 108.07 1.4415 !defines S chirality +IC C3 C1 *C2 HS 1.5578 110.63 -118.30 106.69 1.1168 !defines S chirality +IC C1 C2 O21 C21 1.5511 108.07 147.89 115.06 1.3179 +IC C2 O21 C21 C22 1.4415 115.06 179.61 108.77 1.5289 +IC C22 O21 *C21 O22 1.5289 108.77 -179.08 126.52 1.2183 +IC O21 C21 C22 C23 1.3179 108.77 -173.00 112.01 1.5450 +IC C23 C21 *C22 H2R 1.5450 112.01 -121.50 107.73 1.1091 +IC H2R C21 *C22 H2S 1.1091 107.73 -117.24 107.85 1.1091 +IC C1 C2 C3 O31 1.5511 110.63 175.48 112.70 1.4436 +IC O31 C2 *C3 HX 1.4436 112.70 -118.48 106.61 1.1129 +IC HX C2 *C3 HY 1.1129 106.61 -115.12 109.44 1.1145 +IC C2 C3 O31 C31 1.5578 112.70 87.10 115.14 1.3313 +IC C3 O31 C31 C32 1.4436 115.14 -172.45 108.40 1.5287 +IC C32 O31 *C31 O32 1.5287 108.40 -178.98 125.63 1.2169 +IC O31 C31 C32 C33 1.3313 108.40 -169.89 113.40 1.5448 +IC C33 C31 *C32 H2X 1.5448 113.40 -121.09 107.19 1.1104 +IC H2X C31 *C32 H2Y 1.1104 107.19 -116.85 108.01 1.1089 +IC C21 C22 C23 C24 1.5289 112.01 177.45 112.54 1.5336 +IC C24 C22 *C23 H3R 1.5336 112.54 -120.79 109.48 1.1146 +IC H3R C22 *C23 H3S 1.1146 109.48 -117.62 109.70 1.1144 +IC C22 C23 C24 C25 1.5450 112.54 -177.78 112.24 1.5346 +IC C25 C23 *C24 H4R 1.5346 112.24 -121.51 109.37 1.1130 +IC H4R C23 *C24 H4S 1.1130 109.37 -117.64 109.09 1.1133 +IC C23 C24 C25 C26 1.5336 112.24 178.33 112.83 1.5342 +IC C26 C24 *C25 H5R 1.5342 112.83 -121.07 108.90 1.1136 +IC H5R C24 *C25 H5S 1.1136 108.90 -117.22 109.21 1.1132 +IC C24 C25 C26 C27 1.5346 112.83 -177.92 112.39 1.5344 +IC C27 C25 *C26 H6R 1.5344 112.39 -121.57 109.28 1.1129 +IC H6R C25 *C26 H6S 1.1129 109.28 -117.51 109.01 1.1133 +IC C25 C26 C27 C28 1.5342 112.39 178.43 112.74 1.5342 +IC C28 C26 *C27 H7R 1.5342 112.74 -121.06 108.92 1.1135 +IC H7R C26 *C27 H7S 1.1135 108.92 -117.29 109.22 1.1131 +IC C26 C27 C28 C29 1.5344 112.74 -178.17 112.46 1.5345 +IC C29 C27 *C28 H8R 1.5345 112.46 -121.56 109.25 1.1130 +IC H8R C27 *C28 H8S 1.1130 109.25 -117.46 109.01 1.1133 +IC C27 C28 C29 C210 1.5342 112.46 178.92 112.68 1.5343 +IC C210 C28 *C29 H9R 1.5343 112.68 -121.11 108.98 1.1135 +IC H9R C28 *C29 H9S 1.1135 108.98 -117.36 109.19 1.1131 +IC C28 C29 C210 C211 1.5345 112.68 -178.62 112.55 1.5345 +IC C211 C29 *C210 H10R 1.5345 112.55 -121.48 109.19 1.1130 +IC H10R C29 *C210 H10S 1.1130 109.19 -117.42 109.05 1.1132 +IC C29 C210 C211 C212 1.5343 112.55 179.33 112.62 1.5345 +IC C212 C210 *C211 H11R 1.5345 112.62 -121.19 109.03 1.1133 +IC H11R C210 *C211 H11S 1.1133 109.03 -117.37 109.14 1.1131 +IC C210 C211 C212 C213 1.5345 112.62 -179.30 112.67 1.5338 +IC C213 C211 *C212 H12R 1.5338 112.67 -121.40 109.15 1.1132 +IC H12R C211 *C212 H12S 1.1132 109.15 -117.41 109.09 1.1133 +IC C211 C212 C213 C214 1.5345 112.67 179.80 113.26 1.5308 +IC C214 C212 *C213 H13R 1.5308 113.26 -121.66 108.77 1.1142 +IC H13R C212 *C213 H13S 1.1142 108.77 -116.66 108.78 1.1140 +IC C212 C213 C214 H14R 1.5338 113.26 -59.87 110.43 1.1113 +IC H14R C213 *C214 H14S 1.1113 110.43 119.85 110.46 1.1113 +IC H14R C213 *C214 H14T 1.1113 110.43 -120.04 110.62 1.1112 +IC C31 C32 C33 C34 1.5287 113.40 179.64 111.32 1.5341 +IC C34 C32 *C33 H3X 1.5341 111.32 -120.86 109.71 1.1137 +IC H3X C32 *C33 H3Y 1.1137 109.71 -118.09 109.81 1.1143 +IC C32 C33 C34 C35 1.5448 111.32 -176.82 113.37 1.5345 +IC C35 C33 *C34 H4X 1.5345 113.37 -121.80 109.05 1.1135 +IC H4X C33 *C34 H4Y 1.1135 109.05 -117.12 108.83 1.1136 +IC C33 C34 C35 C36 1.5341 113.37 178.26 111.94 1.5348 +IC C36 C34 *C35 H5X 1.5348 111.94 -120.83 109.02 1.1132 +IC H5X C34 *C35 H5Y 1.1132 109.02 -117.61 109.44 1.1129 +IC C34 C35 C36 C37 1.5345 111.94 -176.79 113.19 1.5342 +IC C37 C35 *C36 H6X 1.5342 113.19 -121.90 109.15 1.1132 +IC H6X C35 *C36 H6Y 1.1132 109.15 -117.14 108.76 1.1136 +IC C35 C36 C37 C38 1.5348 113.19 177.72 112.13 1.5346 +IC C38 C36 *C37 H7X 1.5346 112.13 -120.80 109.00 1.1133 +IC H7X C36 *C37 H7Y 1.1133 109.00 -117.59 109.40 1.1128 +IC C36 C37 C38 C39 1.5342 112.13 -177.62 112.99 1.5342 +IC C39 C37 *C38 H8X 1.5342 112.99 -121.75 109.20 1.1132 +IC H8X C37 *C38 H8Y 1.1132 109.20 -117.24 108.86 1.1136 +IC C37 C38 C39 C310 1.5346 112.99 178.21 112.22 1.5344 +IC C310 C38 *C39 H9X 1.5344 112.22 -120.97 109.07 1.1134 +IC H9X C38 *C39 H9Y 1.1134 109.07 -117.54 109.30 1.1130 +IC C38 C39 C310 C311 1.5342 112.22 -178.81 112.83 1.5339 +IC C311 C39 *C310 H10X 1.5339 112.83 -121.55 109.12 1.1132 +IC H10X C39 *C310 H10Y 1.1132 109.12 -117.29 108.97 1.1134 +IC C39 C310 C311 C312 1.5344 112.83 179.12 112.41 1.5346 +IC C312 C310 *C311 H11X 1.5346 112.41 -121.13 109.11 1.1132 +IC H11X C310 *C311 H11Y 1.1132 109.11 -117.49 109.19 1.1130 +IC C310 C311 C312 C313 1.5339 112.41 -179.72 112.68 1.5336 +IC C313 C311 *C312 H12X 1.5336 112.68 -121.39 109.14 1.1133 +IC H12X C311 *C312 H12Y 1.1133 109.14 -117.34 109.09 1.1133 +IC C311 C312 C313 C314 1.5346 112.68 179.81 113.29 1.5308 +IC C314 C312 *C313 H13X 1.5308 113.29 -121.66 108.73 1.1141 +IC H13X C312 *C313 H13Y 1.1141 108.73 -116.66 108.73 1.1141 +IC C312 C313 C314 H14X 1.5336 113.29 -59.97 110.46 1.1113 +IC H14X C313 *C314 H14Y 1.1113 110.46 119.87 110.46 1.1113 +IC H14X C313 *C314 H14Z 1.1113 110.46 -120.06 110.59 1.1112 + +RESI DMPE 0.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylethanolamine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL2 0.13 ! | +ATOM H12A HAL2 0.09 ! H12A--C12---H12B +ATOM H12B HAL2 0.09 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL3 -0.27 ! | +ATOM H14R HAL3 0.09 ! H14R---C214--H14S | +ATOM H14S HAL3 0.09 ! | +ATOM H14T HAL3 0.09 ! H14T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL3 -0.27 ! | +ATOM H14X HAL3 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL3 0.09 ! | +ATOM H14Z HAL3 0.09 ! H14Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 H14T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 H14Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.5040 110.06 37.96 113.23 1.4300 +IC HN1 C12 *N HN2 1.0519 111.98 111.19 103.26 1.0560 +IC HN1 C12 *N HN3 1.0519 111.98 -130.65 114.42 1.0329 +IC HN1 N C12 C11 1.0519 111.98 -155.31 110.06 1.5445 +IC C11 N *C12 H12A 1.5445 110.06 -123.21 109.15 1.1064 +IC H12A N *C12 H12B 1.1064 109.15 -117.87 107.00 1.1123 +IC O12 C12 *C11 H11A 1.4300 113.23 -119.75 108.62 1.1136 +IC H11A C12 *C11 H11B 1.1136 108.62 -116.18 109.63 1.1165 +IC C12 C11 O12 P 1.5445 113.23 61.76 121.26 1.5856 +IC C11 O12 P O11 1.4300 121.26 -94.85 96.42 1.5947 +IC O11 O12 *P O13 1.5947 96.42 -114.16 111.76 1.4689 +IC O11 O12 *P O14 1.5947 96.42 110.57 109.00 1.4745 +IC O12 P O11 C1 1.5856 96.42 -179.22 118.51 1.4322 +IC P O11 C1 C2 1.5947 118.51 -85.25 112.29 1.5578 +IC C2 O11 *C1 HA 1.5578 112.29 -120.35 108.89 1.1125 +IC HA O11 *C1 HB 1.1125 108.89 -115.99 111.98 1.1175 +IC O11 C1 C2 C3 1.4322 112.29 125.40 111.20 1.5557 +IC C3 C1 *C2 O21 1.5557 111.20 121.39 110.46 1.4365 +IC C3 C1 *C2 HS 1.5557 111.20 -116.63 109.13 1.1159 +IC C1 C2 O21 C21 1.5578 110.46 78.76 117.58 1.3104 +IC C2 O21 C21 C22 1.4365 117.58 -179.78 108.04 1.5269 +IC C22 O21 *C21 O22 1.5269 108.04 -179.13 126.86 1.2225 +IC O21 C21 C22 C23 1.3104 108.04 -175.16 113.24 1.5474 +IC C23 C21 *C22 H2R 1.5474 113.24 -121.79 107.82 1.1099 +IC H2R C21 *C22 H2S 1.1099 107.82 -115.95 107.16 1.1091 +IC C1 C2 C3 O31 1.5578 111.20 -177.26 111.83 1.4452 +IC O31 C2 *C3 HX 1.4452 111.83 -125.83 109.24 1.1147 +IC HX C2 *C3 HY 1.1147 109.24 -115.47 107.06 1.1146 +IC C2 C3 O31 C31 1.5557 111.83 -93.92 116.04 1.3277 +IC C3 O31 C31 C32 1.4452 116.04 178.31 108.50 1.5281 +IC C32 O31 *C31 O32 1.5281 108.50 -179.94 126.25 1.2166 +IC O31 C31 C32 C33 1.3277 108.50 -174.75 112.68 1.5450 +IC C33 C31 *C32 H2X 1.5450 112.68 -121.34 107.66 1.1099 +IC H2X C31 *C32 H2Y 1.1099 107.66 -117.10 108.00 1.1092 +IC C21 C22 C23 C24 1.5269 113.24 179.71 112.17 1.5361 +IC C24 C22 *C23 H3R 1.5361 112.17 -121.83 110.58 1.1131 +IC H3R C22 *C23 H3S 1.1131 110.58 -118.37 108.98 1.1148 +IC C22 C23 C24 C25 1.5474 112.17 -71.53 113.71 1.5370 +IC C25 C23 *C24 H4R 1.5370 113.71 -121.99 109.75 1.1131 +IC H4R C23 *C24 H4S 1.1131 109.75 -116.77 108.11 1.1141 +IC C23 C24 C25 C26 1.5361 113.71 155.45 112.31 1.5347 +IC C26 C24 *C25 H5R 1.5347 112.31 -118.66 109.50 1.1120 +IC H5R C24 *C25 H5S 1.1120 109.50 -117.66 110.20 1.1116 +IC C24 C25 C26 C27 1.5370 112.31 -171.99 112.88 1.5383 +IC C27 C25 *C26 H6R 1.5383 112.88 -124.17 110.65 1.1114 +IC H6R C25 *C26 H6S 1.1114 110.65 -116.41 107.31 1.1136 +IC C25 C26 C27 C28 1.5347 112.88 140.44 113.43 1.5388 +IC C28 C26 *C27 H7R 1.5388 113.43 -121.51 110.20 1.1125 +IC H7R C26 *C27 H7S 1.1125 110.20 -116.85 108.13 1.1132 +IC C26 C27 C28 C29 1.5383 113.43 -93.08 114.39 1.5419 +IC C29 C27 *C28 H8R 1.5419 114.39 -119.27 108.35 1.1146 +IC H8R C27 *C28 H8S 1.1146 108.35 -116.73 109.52 1.1117 +IC C27 C28 C29 C210 1.5388 114.39 58.65 114.60 1.5372 +IC C210 C28 *C29 H9R 1.5372 114.60 -121.68 108.89 1.1133 +IC H9R C28 *C29 H9S 1.1133 108.89 -116.32 108.01 1.1128 +IC C28 C29 C210 C211 1.5419 114.60 177.83 113.74 1.5367 +IC C211 C29 *C21 H10R 6.1073 20.38 -68.62 16.15 6.0147 +IC H10R C29 *C21 H10S 6.0147 16.15 59.74 1.13 5.0119 +IC C29 C210 C211 C212 1.5372 113.74 -74.85 113.36 1.5358 +IC C212 C210 *C21 H11R 7.3364 18.70 14.16 21.30 5.2596 +IC H11R C210 *C21 H11S 5.2596 21.30 38.19 19.65 6.4510 +IC C210 C211 C212 C213 1.5367 113.36 -172.01 113.38 1.5373 +IC C213 C211 *C21 H12R 7.8190 15.93 -74.24 4.24 8.2187 +IC H12R C211 *C21 H12S 8.2187 4.24 12.53 15.55 7.3012 +IC C211 C212 C213 C214 1.5358 113.38 -61.69 114.42 1.5318 +IC C214 C212 *C21 H13R 8.3133 17.59 -54.31 11.66 8.7627 +IC H13R C212 *C21 H13S 8.7627 11.66 7.43 17.15 7.1546 +IC C212 C213 C214 H14R 1.5373 114.42 -56.02 110.43 1.1107 +IC H14R C213 *C21 H14S 9.0675 12.21 -23.37 16.25 7.5699 +IC H14R C213 *C21 H14T 9.0675 12.21 -54.42 12.99 8.9126 +IC C31 C32 C33 C34 1.5281 112.68 -178.50 111.72 1.5332 +IC C34 C32 *C33 H3X 1.5332 111.72 -121.04 109.86 1.1142 +IC H3X C32 *C33 H3Y 1.1142 109.86 -118.18 109.78 1.1144 +IC C32 C33 C34 C35 1.5450 111.72 179.92 112.95 1.5367 +IC C35 C33 *C34 H4X 1.5367 112.95 -121.58 108.52 1.1134 +IC H4X C33 *C34 H4Y 1.1134 108.52 -117.16 108.99 1.1133 +IC C33 C34 C35 C36 1.5332 112.95 172.44 113.60 1.5407 +IC C36 C34 *C35 H5X 1.5407 113.60 -120.33 108.65 1.1138 +IC H5X C34 *C35 H5Y 1.1138 108.65 -116.65 109.08 1.1121 +IC C34 C35 C36 C37 1.5367 113.60 59.31 114.72 1.5390 +IC C37 C35 *C36 H6X 1.5390 114.72 -120.81 108.04 1.1142 +IC H6X C35 *C36 H6Y 1.1142 108.04 -116.56 109.13 1.1130 +IC C35 C36 C37 C38 1.5407 114.72 70.57 113.66 1.5369 +IC C38 C36 *C37 H7X 1.5369 113.66 -123.21 109.08 1.1096 +IC H7X C36 *C37 H7Y 1.1096 109.08 -116.24 108.85 1.1133 +IC C36 C37 C38 C39 1.5390 113.66 -171.01 113.66 1.5398 +IC C39 C37 *C38 H8X 1.5398 113.66 -121.08 108.21 1.1134 +IC H8X C37 *C38 H8Y 1.1134 108.21 -116.24 109.89 1.1099 +IC C37 C38 C39 C310 1.5369 113.66 68.64 114.70 1.5406 +IC C310 C38 *C39 H9X 1.5406 114.70 -122.60 108.99 1.1131 +IC H9X C38 *C39 H9Y 1.1131 108.99 -116.65 108.25 1.1141 +IC C38 C39 C310 C311 1.5398 114.70 59.38 113.58 1.5368 +IC C311 C39 *C31 H10X 6.5292 15.94 77.17 13.71 6.8639 +IC H10X C39 *C31 H10Y 6.8639 13.71 -36.51 15.24 8.2049 +IC C39 C310 C311 C312 1.5406 113.58 174.79 112.92 1.5358 +IC C312 C310 *C31 H11X 6.2399 19.58 -75.35 12.33 5.6792 +IC H11X C310 *C31 H11Y 5.6792 12.33 22.26 16.99 7.2853 +IC C310 C311 C312 C313 1.5368 112.92 177.61 113.44 1.5372 +IC C313 C311 *C31 H12X 5.7740 23.07 62.66 18.90 5.7045 +IC H12X C311 *C31 H12Y 5.7045 18.90 -24.95 17.04 7.2700 +IC C311 C312 C313 C314 1.5358 113.44 63.25 114.44 1.5324 +IC C314 C312 *C31 H13X 6.8987 21.92 -0.94 16.95 4.7878 +IC H13X C312 *C31 H13Y 4.7878 16.95 49.69 20.28 5.8499 +IC C312 C313 C314 H14X 1.5372 114.44 -64.16 110.75 1.1108 +IC H14X C313 *C31 H14Y 7.0643 15.91 53.48 17.15 6.8864 +IC H14X C313 *C31 H14Z 7.0643 15.91 42.84 5.47 7.8630 + +RESI DMPS -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylserine +! +! R1 - CH2 +! | (-) +! R2 - CH CO2 +! | (-) | (+) +! CH2 - PO4 - CH2 - CH - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! | +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 +ATOM H12A HBL 0.10 ! | +GROUP ! | O13A (-) +ATOM C13 CCL 0.34 ! | || +ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B +ATOM O13B OCL -0.67 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL3 -0.27 ! | +ATOM H14R HAL3 0.09 ! H14R---C214--H14S | +ATOM H14S HAL3 0.09 ! | +ATOM H14T HAL3 0.09 ! H14T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL3 -0.27 ! | +ATOM H14X HAL3 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL3 0.09 ! | +ATOM H14Z HAL3 0.09 ! H14Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND O13B C13 C13 C12 +DOUBLE C13 O13A +BOND C12 H12A C12 C11 C1 O11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 H14T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 H14Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.4858 109.77 -65.50 111.66 1.4336 +IC N C12 C13 O13B 1.4858 108.85 -1.67 118.22 1.2652 +IC HN1 C12 *N HN2 1.0452 111.38 120.72 103.02 1.0477 +IC HN1 C12 *N HN3 1.0452 111.38 -120.26 108.46 1.0568 +IC HN1 N C12 C11 1.0452 111.38 123.18 109.77 1.5593 +IC C11 N *C12 C13 1.5593 109.77 122.62 108.85 1.5432 +IC C13 N *C12 H12A 1.5432 108.85 117.12 108.82 1.0791 +IC O13B C12 *C13 O13A 1.2652 118.22 178.49 117.98 1.2552 +IC O12 C12 *C11 H11A 1.4336 111.66 -118.44 107.33 1.1148 +IC H11A C12 *C11 H11B 1.1148 107.33 -115.33 110.23 1.1162 +IC C12 C11 O12 P 1.5593 111.66 98.49 122.72 1.5825 +IC C11 O12 P O11 1.4336 122.72 -153.54 101.44 1.5841 +IC O11 O12 *P O13 1.5841 101.44 -117.41 110.63 1.4730 +IC O11 O12 *P O14 1.5841 101.44 112.67 106.48 1.4828 +IC O12 P O11 C1 1.5825 101.44 51.40 120.57 1.4299 +IC P O11 C1 C2 1.5841 120.57 94.31 110.59 1.5514 +IC C2 O11 *C1 HA 1.5514 110.59 -124.77 112.69 1.1134 +IC HA O11 *C1 HB 1.1134 112.69 -117.39 108.43 1.1132 +IC O11 C1 C2 C3 1.4299 110.59 56.91 110.13 1.5557 +IC C3 C1 *C2 O21 1.5557 110.13 121.33 110.22 1.4406 +IC C3 C1 *C2 HS 1.5557 110.13 -116.58 109.10 1.1161 +IC C1 C2 O21 C21 1.5514 110.22 74.77 115.03 1.3189 +IC C2 O21 C21 C22 1.4406 115.03 -174.87 109.18 1.5267 +IC C22 O21 *C21 O22 1.5267 109.18 -178.97 126.08 1.2208 +IC O21 C21 C22 C23 1.3189 109.18 147.16 112.13 1.5469 +IC C23 C21 *C22 H2R 1.5469 112.13 -120.96 108.38 1.1106 +IC H2R C21 *C22 H2S 1.1106 108.38 -117.19 107.82 1.1080 +IC C1 C2 C3 O31 1.5514 110.13 177.33 112.10 1.4464 +IC O31 C2 *C3 HX 1.4464 112.10 -126.05 108.82 1.1147 +IC HX C2 *C3 HY 1.1147 108.82 -114.63 106.97 1.1139 +IC C2 C3 O31 C31 1.5557 112.10 -95.35 115.74 1.3256 +IC C3 O31 C31 C32 1.4464 115.74 176.51 108.73 1.5289 +IC C32 O31 *C31 O32 1.5289 108.73 179.39 126.49 1.2173 +IC O31 C31 C32 C33 1.3256 108.73 -164.90 111.78 1.5438 +IC C33 C31 *C32 H2X 1.5438 111.78 -121.18 107.70 1.1089 +IC H2X C31 *C32 H2Y 1.1089 107.70 -117.52 108.21 1.1093 +IC C21 C22 C23 C24 1.5267 112.13 -173.46 112.29 1.5354 +IC C24 C22 *C23 H3R 1.5354 112.29 -123.07 110.79 1.1131 +IC H3R C22 *C23 H3S 1.1131 110.79 -117.84 108.75 1.1160 +IC C22 C23 C24 C25 1.5469 112.29 -73.86 114.15 1.5392 +IC C25 C23 *C24 H4R 1.5392 114.15 -121.75 109.46 1.1137 +IC H4R C23 *C24 H4S 1.1137 109.46 -116.12 108.02 1.1136 +IC C23 C24 C25 C26 1.5354 114.15 138.76 112.43 1.5367 +IC C26 C24 *C25 H5R 1.5367 112.43 -121.50 110.46 1.1121 +IC H5R C24 *C25 H5S 1.1121 110.46 -117.08 108.30 1.1134 +IC C24 C25 C26 C27 1.5392 112.43 -80.69 112.18 1.5362 +IC C27 C25 *C26 H6R 1.5362 112.18 -120.78 109.92 1.1128 +IC H6R C25 *C26 H6S 1.1128 109.92 -117.54 108.59 1.1129 +IC C25 C26 C27 C28 1.5367 112.18 157.36 113.40 1.5360 +IC C28 C26 *C27 H7R 1.5360 113.40 -120.39 108.49 1.1126 +IC H7R C26 *C27 H7S 1.1126 108.49 -116.63 109.16 1.1122 +IC C26 C27 C28 C29 1.5362 113.40 171.72 113.83 1.5403 +IC C29 C27 *C28 H8R 1.5403 113.83 -121.54 109.21 1.1130 +IC H8R C27 *C28 H8S 1.1130 109.21 -116.82 108.47 1.1133 +IC C27 C28 C29 C210 1.5360 113.83 48.81 115.14 1.5405 +IC C210 C28 *C29 H9R 1.5405 115.14 123.12 108.85 1.1124 +IC H9R C28 *C29 H9S 1.1124 108.85 116.31 108.22 1.1140 +IC C28 C29 C210 C211 1.5403 115.14 57.49 115.62 1.5392 +IC C211 C29 *C21 H10R 5.5834 20.76 82.55 12.77 5.2155 +IC H10R C29 *C21 H10S 5.2155 12.77 -29.19 18.29 6.7126 +IC C29 C210 C211 C212 1.5405 115.62 61.83 115.64 1.5400 +IC C212 C210 *C21 H11R 6.9148 21.84 -27.60 20.30 5.0048 +IC H11R C210 *C21 H11S 5.0048 20.30 60.48 20.63 5.1267 +IC C210 C211 C212 C213 1.5392 115.64 68.06 114.54 1.5387 +IC C213 C211 *C21 H12R 7.8860 10.25 -61.74 16.43 6.8022 +IC H12R C211 *C21 H12S 6.8022 16.43 -53.00 8.88 7.5347 +IC C211 C212 C213 C214 1.5400 114.54 -96.54 114.70 1.5325 +IC C214 C212 *C21 H13R 8.9829 11.30 -76.75 10.99 8.4977 +IC H13R C212 *C21 H13S 8.4977 10.99 37.09 16.91 7.4427 +IC C212 C213 C214 H14R 1.5387 114.70 -58.95 110.31 1.1111 +IC H14R C213 *C21 H14S 9.5741 9.14 -78.92 7.58 9.7374 +IC H14R C213 *C21 H14T 9.5741 9.14 -43.73 14.18 8.6761 +IC C31 C32 C33 C34 1.5289 111.78 -179.81 112.76 1.5334 +IC C34 C32 *C33 H3X 1.5334 112.76 -120.90 109.05 1.1126 +IC H3X C32 *C33 H3Y 1.1126 109.05 -117.56 109.79 1.1148 +IC C32 C33 C34 C35 1.5438 112.76 -179.27 112.12 1.5371 +IC C35 C33 *C34 H4X 1.5371 112.12 -121.69 108.46 1.1110 +IC H4X C33 *C34 H4Y 1.1110 108.46 -117.05 109.47 1.1128 +IC C33 C34 C35 C36 1.5334 112.12 -177.32 113.98 1.5395 +IC C36 C34 *C35 H5X 1.5395 113.98 -120.62 108.03 1.1141 +IC H5X C34 *C35 H5Y 1.1141 108.03 -116.11 109.21 1.1116 +IC C34 C35 C36 C37 1.5371 113.98 67.64 114.63 1.5396 +IC C37 C35 *C36 H6X 1.5396 114.63 -121.76 108.19 1.1135 +IC H6X C35 *C36 H6Y 1.1135 108.19 -116.59 108.91 1.1134 +IC C35 C36 C37 C38 1.5395 114.63 69.45 113.46 1.5389 +IC C38 C36 *C37 H7X 1.5389 113.46 -123.20 109.09 1.1099 +IC H7X C36 *C37 H7Y 1.1099 109.09 -116.49 108.73 1.1135 +IC C36 C37 C38 C39 1.5396 113.46 -174.23 114.27 1.5408 +IC C39 C37 *C38 H8X 1.5408 114.27 -120.60 107.53 1.1141 +IC H8X C37 *C38 H8Y 1.1141 107.53 -116.34 110.06 1.1095 +IC C37 C38 C39 C310 1.5389 114.27 77.75 115.25 1.5942 +IC C310 C38 *C39 H9X 1.5942 115.25 -124.52 109.22 1.1126 +IC H9X C38 *C39 H9Y 1.1126 109.22 -114.49 108.25 1.1149 +IC C38 C39 C310 C311 1.5408 115.25 -1.83 128.87 1.5918 +IC C311 C39 *C31 H10X 5.9864 15.43 -44.24 11.75 7.2949 +IC H10X C39 *C31 H10Y 7.2949 11.75 91.51 11.63 7.2571 +IC C39 C310 C311 C312 1.5942 128.87 122.79 114.86 1.5432 +IC C312 C310 *C31 H11X 5.9352 18.57 -131.67 3.88 5.2775 +IC H11X C310 *C31 H11Y 5.2775 3.88 -148.78 13.72 5.9318 +IC C310 C311 C312 C313 1.5918 114.86 -107.36 114.68 1.5403 +IC C313 C311 *C31 H12X 5.3509 25.70 57.62 21.12 5.6041 +IC H12X C311 *C31 H12Y 5.6041 21.12 -28.67 17.17 7.0158 +IC C311 C312 C313 C314 1.5432 114.68 73.28 115.35 1.5320 +IC C314 C312 *C31 H13X 6.3480 24.10 4.58 16.30 4.2989 +IC H13X C312 *C31 H13Y 4.2989 16.30 46.63 21.34 5.5244 +IC C312 C313 C314 H14X 1.5403 115.35 -64.19 110.85 1.1089 +IC H14X C313 *C31 H14Y 6.4590 18.46 50.83 19.65 6.2760 +IC H14X C313 *C31 H14Z 6.4590 18.46 36.61 7.86 7.3589 + +RESI DMPA -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidic acid +! +! R1 - CH2 +! | +! R2 - CH +! | (-) +! CH2 - PO4 - H +! +! Polar Head and glycerol backbone +GROUP ! H12 + ! | +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.82 ! \ / alpha3 +ATOM O14 O2L -0.82 ! P (+) +ATOM O12 OHL -0.68 ! / \ alpha2 +ATOM H12 HOL 0.34 ! (-) O14 O11 +ATOM O11 OSLP -0.62 ! | +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL3 -0.27 ! | +ATOM H14R HAL3 0.09 ! H14R---C214--H14S | +ATOM H14S HAL3 0.09 ! | +ATOM H14T HAL3 0.09 ! H14T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL3 -0.27 ! | +ATOM H14X HAL3 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL3 0.09 ! | +ATOM H14Z HAL3 0.09 ! H14Z + +! Polar Head +BOND O12 P P O11 P O13 P O14 +BOND O12 H12 O11 C1 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 H14T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 H14Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC O11 P O12 H12 1.5789 105.28 179.39 105.08 0.9601 +IC O12 O11 *P O13 1.5667 105.28 111.83 112.10 1.4709 +IC O12 O11 *P O14 1.5667 105.28 -111.35 111.87 1.4700 +IC O12 P O11 C1 1.5667 105.28 -68.74 121.14 1.4306 +IC P O11 C1 C2 1.5789 121.14 94.60 111.38 1.5535 +IC C2 O11 *C1 HA 1.5535 111.38 -124.61 113.12 1.1163 +IC HA O11 *C1 HB 1.1163 113.12 -117.86 107.52 1.1125 +IC O11 C1 C2 C3 1.4306 111.38 34.79 111.14 1.5566 +IC C3 C1 *C2 O21 1.5566 111.14 119.87 110.44 1.4391 +IC C3 C1 *C2 HS 1.5566 111.14 -117.42 108.74 1.1158 +IC C1 C2 O21 C21 1.5535 110.44 72.92 116.07 1.3132 +IC C2 O21 C21 C22 1.4391 116.07 -176.55 107.94 1.5301 +IC C22 O21 *C21 O22 1.5301 107.94 -177.86 126.98 1.2166 +IC O21 C21 C22 C23 1.3132 107.94 161.44 112.88 1.5461 +IC C23 C21 *C22 H2R 1.5461 112.88 -121.42 107.99 1.1101 +IC H2R C21 *C22 H2S 1.1101 107.99 -116.61 107.35 1.1081 +IC C1 C2 C3 O31 1.5535 111.14 178.34 111.61 1.4464 +IC O31 C2 *C3 HX 1.4464 111.61 -125.67 108.73 1.1145 +IC HX C2 *C3 HY 1.1145 108.73 -115.18 107.65 1.1128 +IC C2 C3 O31 C31 1.5566 111.61 -92.62 116.14 1.3219 +IC C3 O31 C31 C32 1.4464 116.14 172.46 108.16 1.5293 +IC C32 O31 *C31 O32 1.5293 108.16 179.61 127.04 1.2163 +IC O31 C31 C32 C33 1.3219 108.16 -165.86 112.47 1.5442 +IC C33 C31 *C32 H2X 1.5442 112.47 -121.22 107.28 1.1091 +IC H2X C31 *C32 H2Y 1.1091 107.28 -117.11 108.17 1.1093 +IC C21 C22 C23 C24 1.5301 112.88 -179.46 112.01 1.5353 +IC C24 C22 *C23 H3R 1.5353 112.01 -122.58 110.58 1.1132 +IC H3R C22 *C23 H3S 1.1132 110.58 -117.58 108.46 1.1152 +IC C22 C23 C24 C25 1.5461 112.01 -76.56 113.48 1.5387 +IC C25 C23 *C24 H4R 1.5387 113.48 -121.53 109.58 1.1132 +IC H4R C23 *C24 H4S 1.1132 109.58 -116.31 108.08 1.1132 +IC C23 C24 C25 C26 1.5353 113.48 141.29 113.06 1.5362 +IC C26 C24 *C25 H5R 1.5362 113.06 -121.25 110.07 1.1126 +IC H5R C24 *C25 H5S 1.1126 110.07 -116.77 108.36 1.1131 +IC C24 C25 C26 C27 1.5387 113.06 -79.04 112.34 1.5366 +IC C27 C25 *C26 H6R 1.5366 112.34 -120.02 109.21 1.1133 +IC H6R C25 *C26 H6S 1.1133 109.21 -117.63 109.27 1.1124 +IC C25 C26 C27 C28 1.5362 112.34 173.35 112.96 1.5348 +IC C28 C26 *C27 H7R 1.5348 112.96 -121.40 109.06 1.1128 +IC H7R C26 *C27 H7S 1.1128 109.06 -116.95 108.88 1.1129 +IC C26 C27 C28 C29 1.5366 112.96 172.03 113.68 1.5380 +IC C29 C27 *C28 H8R 1.5380 113.68 -121.52 109.14 1.1129 +IC H8R C27 *C28 H8S 1.1129 109.14 -117.01 108.49 1.1135 +IC C27 C28 C29 C210 1.5348 113.68 53.19 113.73 1.5374 +IC C210 C28 *C29 H9R 1.5374 113.73 121.72 108.40 1.1126 +IC H9R C28 *C29 H9S 1.1126 108.40 116.86 109.29 1.1131 +IC C28 C29 C210 C211 1.5380 113.73 168.39 113.38 1.5380 +IC C211 C29 *C21 H10R 7.3620 20.35 -50.22 17.35 6.2941 +IC H10R C29 *C21 H10S 6.2941 17.35 60.06 12.17 5.4122 +IC C29 C210 C211 C212 1.5374 113.38 -102.08 113.97 1.5389 +IC C212 C210 *C21 H11R 8.2919 13.68 44.45 18.11 6.9239 +IC H11R C210 *C21 H11S 6.9239 18.11 31.91 10.90 8.0810 +IC C210 C211 C212 C213 1.5380 113.97 60.74 114.36 1.5347 +IC C213 C211 *C21 H12R 9.1967 12.69 44.64 16.08 7.8088 +IC H12R C211 *C21 H12S 7.8088 16.08 29.26 9.70 9.0362 +IC C211 C212 C213 C214 1.5389 114.36 178.80 113.09 1.5310 +IC C214 C212 *C21 H13R 10.2849 9.96 -37.09 14.45 8.6808 +IC H13R C212 *C21 H13S 8.6808 14.45 -37.48 10.07 9.7760 +IC C212 C213 C214 H14R 1.5347 113.09 179.23 110.64 1.1108 +IC H14R C213 *C21 H14S 10.9911 7.12 79.61 7.64 10.9245 +IC H14R C213 *C21 H14T 10.9911 7.12 38.17 12.33 9.9358 +IC C31 C32 C33 C34 1.5293 112.47 -174.51 111.81 1.5321 +IC C34 C32 *C33 H3X 1.5321 111.81 -121.75 109.76 1.1134 +IC H3X C32 *C33 H3Y 1.1134 109.76 -117.95 109.57 1.1147 +IC C32 C33 C34 C35 1.5442 111.81 -179.26 112.87 1.5358 +IC C35 C33 *C34 H4X 1.5358 112.87 -121.38 108.05 1.1123 +IC H4X C33 *C34 H4Y 1.1123 108.05 -116.78 109.64 1.1132 +IC C33 C34 C35 C36 1.5321 112.87 -168.27 112.56 1.5361 +IC C36 C34 *C35 H5X 1.5361 112.56 -121.53 108.31 1.1133 +IC H5X C34 *C35 H5Y 1.1133 108.31 -117.07 109.66 1.1128 +IC C34 C35 C36 C37 1.5358 112.56 78.69 112.29 1.5364 +IC C37 C35 *C36 H6X 1.5364 112.29 -122.01 108.94 1.1127 +IC H6X C35 *C36 H6Y 1.1127 108.94 -117.55 109.44 1.1131 +IC C35 C36 C37 C38 1.5361 112.29 -168.17 113.36 1.5354 +IC C38 C36 *C37 H7X 1.5354 113.36 -122.16 108.81 1.1128 +IC H7X C36 *C37 H7Y 1.1128 108.81 -116.52 109.03 1.1099 +IC C36 C37 C38 C39 1.5364 113.36 -173.54 113.83 1.5407 +IC C39 C37 *C38 H8X 1.5407 113.83 -123.68 109.70 1.1121 +IC H8X C37 *C38 H8Y 1.1121 109.70 -116.58 107.67 1.1145 +IC C37 C38 C39 C310 1.5354 113.83 -73.53 116.32 1.5934 +IC C310 C38 *C39 H9X 1.5934 116.32 -121.02 108.05 1.1150 +IC H9X C38 *C39 H9Y 1.1150 108.05 -114.19 108.91 1.1132 +IC C38 C39 C310 C311 1.5407 116.32 6.13 130.96 1.5905 +IC C311 C39 *C31 H10X 7.5249 17.78 -47.48 9.72 7.8180 +IC H10X C39 *C31 H10Y 7.8180 9.72 70.87 11.62 8.8894 +IC C39 C310 C311 C312 1.5934 130.96 122.16 114.97 1.5461 +IC C312 C310 *C31 H11X 7.0205 15.64 88.13 9.86 6.7847 +IC H11X C310 *C31 H11Y 6.7847 9.86 -34.46 14.77 8.1780 +IC C310 C311 C312 C313 1.5905 114.97 -94.65 115.98 1.5419 +IC C313 C311 *C31 H12X 5.7287 16.69 56.04 16.50 7.0228 +IC H12X C311 *C31 H12Y 7.0228 16.50 -43.96 16.17 7.8860 +IC C311 C312 C313 C314 1.5461 115.98 87.01 115.71 1.5333 +IC C314 C312 *C31 H13X 6.1529 21.53 -59.25 6.65 4.9479 +IC H13X C312 *C31 H13Y 4.9479 6.65 125.45 14.12 5.4998 +IC C312 C313 C314 H14X 1.5419 115.71 -65.51 111.33 1.1087 +IC H14X C313 *C31 H14Y 6.5701 19.02 37.82 22.34 5.4586 +IC H14X C313 *C31 H14Z 6.5701 19.02 49.36 15.67 7.0597 + +RESI DMPG -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylglycerol +! +! R1 - CH2 +! | +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH(OH) - CH2OH +! +! Polar Head and glycerol backbone +GROUP ! +ATOM C13 CTL2 0.05 ! +ATOM H13A HAL2 0.09 ! H13A +ATOM H13B HAL2 0.09 ! | +ATOM OC3 OHL -0.65 ! | +ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 +GROUP ! | +ATOM C12 CTL1 0.14 ! | +ATOM H12A HAL1 0.09 ! | +ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 +ATOM HO2 HOL 0.42 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL3 -0.27 ! | +ATOM H14R HAL3 0.09 ! H14R---C214--H14S | +ATOM H14S HAL3 0.09 ! | +ATOM H14T HAL3 0.09 ! H14T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL3 -0.27 ! | +ATOM H14X HAL3 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL3 0.09 ! | +ATOM H14Z HAL3 0.09 ! H14Z + +! Polar Head +BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 +BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 H14T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 H14Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 C12 C11 O12 1.5492 112.61 39.08 112.05 1.4332 +IC OC3 C13 C12 C11 1.4273 110.57 41.85 112.61 1.5531 +IC OC3 C12 *C13 H13A 1.4273 110.57 -119.10 109.19 1.1121 +IC OC3 C12 *C13 H13B 1.4273 110.57 122.38 109.91 1.1106 +IC C12 C13 OC3 HO3 1.5492 110.57 -58.22 102.68 0.9724 +IC C11 C13 *C12 OC2 1.5531 112.61 122.46 110.08 1.4233 +IC OC2 C13 *C12 H12A 1.4233 110.08 118.05 108.42 1.1125 +IC C13 C12 OC2 HO2 1.5492 110.08 -83.06 103.49 0.9780 +IC O12 C12 *C11 H11A 1.4332 112.05 -117.95 107.12 1.1130 +IC H11A C12 *C11 H11B 1.1130 107.12 -114.86 110.00 1.1169 +IC C12 C11 O12 P 1.5531 112.05 98.93 120.46 1.5860 +IC C11 O12 P O11 1.4332 120.46 -62.16 100.61 1.5949 +IC O11 O12 *P O13 1.5949 100.61 -114.96 109.25 1.4761 +IC O11 O12 *P O14 1.5949 100.61 113.98 109.18 1.4764 +IC O12 P O11 C1 1.5860 100.61 -99.43 118.25 1.4319 +IC P O11 C1 C2 1.5949 118.25 -175.15 110.39 1.5502 +IC C2 O11 *C1 HA 1.5502 110.39 -121.33 110.79 1.1139 +IC HA O11 *C1 HB 1.1139 110.79 -120.07 110.82 1.1172 +IC O11 C1 C2 C3 1.4319 110.39 53.51 111.21 1.5541 +IC C3 C1 *C2 O21 1.5541 111.21 119.86 109.38 1.4369 +IC C3 C1 *C2 HS 1.5541 111.21 -117.66 108.61 1.1166 +IC C1 C2 O21 C21 1.5502 109.38 77.93 115.26 1.3167 +IC C2 O21 C21 C22 1.4369 115.26 -172.76 108.18 1.5287 +IC C22 O21 *C21 O22 1.5287 108.18 -179.77 126.45 1.2185 +IC O21 C21 C22 C23 1.3167 108.18 -169.25 113.11 1.5462 +IC C23 C21 *C22 H2R 1.5462 113.11 122.41 107.63 1.1094 +IC H2R C21 *C22 H2S 1.1094 107.63 116.57 107.12 1.1098 +IC C1 C2 C3 O31 1.5502 111.21 -166.56 111.78 1.4442 +IC O31 C2 *C3 HX 1.4442 111.78 -126.14 109.25 1.1143 +IC HX C2 *C3 HY 1.1143 109.25 -115.50 107.44 1.1131 +IC C2 C3 O31 C31 1.5541 111.78 -93.02 117.00 1.3225 +IC C3 O31 C31 C32 1.4442 117.00 178.72 108.12 1.5310 +IC C32 O31 *C31 O32 1.5310 108.12 178.18 126.85 1.2164 +IC O31 C31 C32 C33 1.3225 108.12 -157.23 113.09 1.5449 +IC C33 C31 *C32 H2X 1.5449 113.09 121.71 108.25 1.1099 +IC H2X C31 *C32 H2Y 1.1099 108.25 116.97 107.26 1.1090 +IC C21 C22 C23 C24 1.5287 113.11 -172.18 112.95 1.5374 +IC C24 C22 *C23 H3R 1.5374 112.95 -121.90 109.32 1.1135 +IC H3R C22 *C23 H3S 1.1135 109.32 -117.44 109.53 1.1153 +IC C22 C23 C24 C25 1.5462 112.95 -56.90 113.51 1.5355 +IC C25 C23 *C24 H4R 1.5355 113.51 -121.64 108.81 1.1132 +IC H4R C23 *C24 H4S 1.1132 108.81 -117.03 108.89 1.1135 +IC C23 C24 C25 C26 1.5374 113.51 -177.01 112.98 1.5358 +IC C26 C24 *C25 H5R 1.5358 112.98 -120.25 109.14 1.1132 +IC H5R C24 *C25 H5S 1.1132 109.14 -117.41 109.11 1.1120 +IC C24 C25 C26 C27 1.5355 112.98 -173.30 113.10 1.5381 +IC C27 C25 *C26 H6R 1.5381 113.10 -122.92 109.70 1.1120 +IC H6R C25 *C26 H6S 1.1120 109.70 -117.15 108.04 1.1141 +IC C25 C26 C27 C28 1.5358 113.10 -69.10 114.00 1.5391 +IC C28 C26 *C27 H7R 1.5391 114.00 -121.38 108.86 1.1133 +IC H7R C26 *C27 H7S 1.1133 108.86 -116.07 108.55 1.1131 +IC C26 C27 C28 C29 1.5381 114.00 126.36 113.71 1.5381 +IC C29 C27 *C28 H8R 1.5381 113.71 -122.22 109.96 1.1122 +IC H8R C27 *C28 H8S 1.1122 109.96 -116.63 108.39 1.1134 +IC C27 C28 C29 C210 1.5391 113.71 -71.33 113.21 1.5374 +IC C210 C28 *C29 H9R 1.5374 113.21 123.08 109.33 1.1111 +IC H9R C28 *C29 H9S 1.1111 109.33 116.99 108.53 1.1137 +IC C28 C29 C210 C211 1.5381 113.21 -177.16 113.69 1.5373 +IC C211 C29 *C21 H10R 6.7466 20.34 -53.81 9.34 5.4537 +IC H10R C29 *C21 H10S 5.4537 9.34 114.37 12.24 5.7425 +IC C29 C210 C211 C212 1.5374 113.69 -99.55 114.37 1.5384 +IC C212 C210 *C21 H11R 6.8917 21.93 51.85 19.82 6.3258 +IC H11R C210 *C21 H11S 6.3258 19.82 -8.11 11.82 7.8041 +IC C210 C211 C212 C213 1.5373 114.37 63.27 114.43 1.5340 +IC C213 C211 *C21 H12R 7.8244 18.59 29.82 18.40 5.9629 +IC H12R C211 *C21 H12S 5.9629 18.40 25.12 16.35 7.5133 +IC C211 C212 C213 C214 1.5384 114.43 175.20 112.89 1.5310 +IC C214 C212 *C21 H13R 8.4144 15.48 -51.97 16.84 7.4437 +IC H13R C212 *C21 H13S 7.4437 16.84 -15.01 8.47 8.7319 +IC C212 C213 C214 H14R 1.5340 112.89 179.31 110.77 1.1108 +IC H14R C213 *C21 H14S 9.2035 11.48 22.44 16.11 7.7219 +IC H14R C213 *C21 H14T 9.2035 11.48 55.92 12.67 8.9837 +IC C31 C32 C33 C34 1.5310 113.09 -178.28 111.59 1.5346 +IC C34 C32 *C33 H3X 1.5346 111.59 -120.83 109.33 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.33 -117.99 110.03 1.1144 +IC C32 C33 C34 C35 1.5449 111.59 -174.31 113.11 1.5364 +IC C35 C33 *C34 H4X 1.5364 113.11 -122.25 108.62 1.1122 +IC H4X C33 *C34 H4Y 1.1122 108.62 -116.91 108.87 1.1136 +IC C33 C34 C35 C36 1.5346 113.11 178.97 113.24 1.5389 +IC C36 C34 *C35 H5X 1.5389 113.24 -120.22 107.97 1.1141 +IC H5X C34 *C35 H5Y 1.1141 107.97 -116.72 109.51 1.1114 +IC C34 C35 C36 C37 1.5364 113.24 73.83 113.88 1.5375 +IC C37 C35 *C36 H6X 1.5375 113.88 -121.61 108.15 1.1135 +IC H6X C35 *C36 H6Y 1.1135 108.15 -116.83 109.39 1.1129 +IC C35 C36 C37 C38 1.5389 113.88 76.26 113.19 1.5381 +IC C38 C36 *C37 H7X 1.5381 113.19 -122.91 109.29 1.1105 +IC H7X C36 *C37 H7Y 1.1105 109.29 -116.75 109.13 1.1135 +IC C36 C37 C38 C39 1.5375 113.19 -167.61 113.26 1.5378 +IC C39 C37 *C38 H8X 1.5378 113.26 -121.09 107.81 1.1135 +IC H8X C37 *C38 H8Y 1.1135 107.81 -116.68 110.45 1.1117 +IC C37 C38 C39 C310 1.5381 113.26 100.04 113.52 1.5398 +IC C310 C38 *C39 H9X 1.5398 113.52 -123.52 109.65 1.1119 +IC H9X C38 *C39 H9Y 1.1119 109.65 -117.03 108.47 1.1143 +IC C38 C39 C310 C311 1.5378 113.52 -60.17 114.06 1.5370 +IC C311 C39 *C31 H10X 6.4738 13.56 -53.13 14.93 7.9571 +IC H10X C39 *C31 H10Y 7.9571 14.93 46.49 14.58 8.6271 +IC C39 C310 C311 C312 1.5398 114.06 -176.63 113.77 1.5373 +IC C312 C310 *C31 H11X 6.3576 17.14 168.76 2.60 5.6838 +IC H11X C310 *C31 H11Y 5.6838 2.60 -93.22 14.15 6.5946 +IC C310 C311 C312 C313 1.5370 113.77 -64.55 113.62 1.5352 +IC C313 C311 *C31 H12X 6.4874 22.88 53.04 18.77 5.5392 +IC H12X C311 *C31 H12Y 5.5392 18.77 -5.18 16.79 7.3137 +IC C311 C312 C313 C314 1.5373 113.62 -174.69 113.22 1.5307 +IC C314 C312 *C31 H13X 6.7455 22.28 -48.62 15.57 7.4716 +IC H13X C312 *C31 H13Y 7.4716 15.57 -1.88 19.78 5.7427 +IC C312 C313 C314 H14X 1.5352 113.22 -59.68 110.52 1.1110 +IC H14X C313 *C31 H14Y 7.6334 15.18 -48.36 17.66 7.1324 +IC H14X C313 *C31 H14Z 7.6334 15.18 -10.75 19.60 5.9480 + +RESI DPPC 0.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylcholine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - N(CH3)3 +! +! Polar Head and glycerol backbone +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C13 CTL5 -0.35 ! H15A-C15-H15C +ATOM H13A HL 0.25 ! | +ATOM H13B HL 0.25 ! H13B | H14A +ATOM H13C HL 0.25 ! | | | +ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) +ATOM H14A HL 0.25 ! | | | +ATOM H14B HL 0.25 ! H13C | H14C +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! | alpha6 +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +ATOM C12 CTL2 -0.10 ! H12A--C12---H12B +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! | +GROUP ! alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL3 -0.27 ! | +ATOM H16R HAL3 0.09 ! H16R---C216--H16S | +ATOM H16S HAL3 0.09 ! | +ATOM H16T HAL3 0.09 ! H16T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 H16T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 N C12 C11 1.4954 110.61 57.30 116.86 1.5411 +IC C15 N C12 C11 1.4975 109.67 -179.96 116.86 1.5411 +IC C13 C12 *N C14 1.4954 110.61 -119.72 108.04 1.5030 +IC C13 C12 *N C15 1.4954 110.61 122.74 109.67 1.4975 +IC C12 N C13 H13A 1.5222 110.61 -177.62 111.18 1.0811 +IC H13A N *C13 H13B 1.0811 111.18 119.00 109.33 1.0870 +IC H13A N *C13 H13C 1.0811 111.18 -122.05 111.32 1.0813 +IC C12 N C14 H14A 1.5222 108.04 55.75 111.02 1.0953 +IC H14A N *C14 H14B 1.0953 111.02 123.86 113.88 1.0740 +IC H14A N *C14 H14C 1.0953 111.02 -112.40 110.25 1.0937 +IC C12 N C15 H15A 1.5222 109.67 176.85 110.89 1.0820 +IC H15A N *C15 H15B 1.0820 110.89 121.48 111.48 1.0813 +IC H15A N *C15 H15C 1.0820 110.89 -118.74 109.66 1.0876 +IC C11 N *C12 H12A 1.5411 116.86 -126.39 111.90 1.0787 +IC H12A N *C12 H12B 1.0787 111.90 -116.29 108.17 1.0973 +IC N C12 C11 O12 1.5222 116.86 127.40 108.21 1.4230 +IC O12 C12 *C11 H11A 1.4230 108.21 -123.09 113.27 1.1137 +IC H11A C12 *C11 H11B 1.1137 113.27 -118.71 109.20 1.1129 +IC C12 C11 O12 P 1.5411 108.21 -68.07 118.42 1.5874 +IC C11 O12 P O11 1.4230 118.42 -166.83 104.01 1.5775 +IC O11 O12 *P O13 1.5775 104.01 117.90 108.15 1.4792 +IC O11 O12 *P O14 1.5775 104.01 -117.24 106.77 1.4822 +IC O12 P O11 C1 1.5874 104.01 178.48 118.38 1.4312 +IC P O11 C1 C2 1.5775 118.38 167.50 110.65 1.5505 +IC C2 O11 *C1 HA 1.5505 110.65 -119.12 111.48 1.1171 +IC HA O11 *C1 HB 1.1171 111.48 -120.88 110.00 1.1145 +IC O11 C1 C2 C3 1.4312 110.65 176.57 110.77 1.5573 +IC C3 C1 *C2 O21 1.5573 110.77 120.75 108.04 1.4418 !defines S chirality +IC C3 C1 *C2 HS 1.5573 110.77 -118.27 106.63 1.1170 !defines S chirality +IC C1 C2 O21 C21 1.5505 108.04 147.09 115.01 1.3179 +IC C2 O21 C21 C22 1.4418 115.01 179.22 108.80 1.5292 +IC C22 O21 *C21 O22 1.5292 108.80 -178.84 126.50 1.2187 +IC O21 C21 C22 C23 1.3179 108.80 -177.42 111.91 1.5450 +IC C23 C21 *C22 H2R 1.5450 111.91 -121.60 107.88 1.1091 +IC H2R C21 *C22 H2S 1.1091 107.88 -117.29 107.69 1.1091 +IC C1 C2 C3 O31 1.5505 110.77 174.77 112.55 1.4433 +IC O31 C2 *C3 HX 1.4433 112.55 -118.38 106.64 1.1128 +IC HX C2 *C3 HY 1.1128 106.64 -115.20 109.46 1.1144 +IC C2 C3 O31 C31 1.5573 112.55 88.07 115.30 1.3310 +IC C3 O31 C31 C32 1.4433 115.30 -172.19 108.29 1.5287 +IC C32 O31 *C31 O32 1.5287 108.29 -179.12 125.69 1.2167 +IC O31 C31 C32 C33 1.3310 108.29 -167.41 113.60 1.5449 +IC C33 C31 *C32 H2X 1.5449 113.60 -121.15 107.11 1.1105 +IC H2X C31 *C32 H2Y 1.1105 107.11 -116.79 108.04 1.1091 +IC C21 C22 C23 C24 1.5292 111.91 176.40 112.78 1.5339 +IC C24 C22 *C23 H3R 1.5339 112.78 -120.84 109.53 1.1148 +IC H3R C22 *C23 H3S 1.1148 109.53 -117.51 109.55 1.1144 +IC C22 C23 C24 C25 1.5450 112.78 -179.42 112.02 1.5348 +IC C25 C23 *C24 H4R 1.5348 112.02 -121.40 109.42 1.1129 +IC H4R C23 *C24 H4S 1.1129 109.42 -117.70 109.09 1.1132 +IC C23 C24 C25 C26 1.5339 112.02 177.20 113.15 1.5345 +IC C26 C24 *C25 H5R 1.5345 113.15 -121.11 108.85 1.1137 +IC H5R C24 *C25 H5S 1.1137 108.85 -117.08 109.10 1.1133 +IC C24 C25 C26 C27 1.5348 113.15 -179.00 112.16 1.5349 +IC C27 C25 *C26 H6R 1.5349 112.16 -121.50 109.37 1.1128 +IC H6R C25 *C26 H6S 1.1128 109.37 -117.60 108.99 1.1133 +IC C25 C26 C27 C28 1.5345 112.16 177.46 113.03 1.5345 +IC C28 C26 *C27 H7R 1.5345 113.03 -121.07 108.86 1.1136 +IC H7R C26 *C27 H7S 1.1136 108.86 -117.16 109.14 1.1132 +IC C26 C27 C28 C29 1.5349 113.03 -178.73 112.29 1.5348 +IC C29 C27 *C28 H8R 1.5348 112.29 -121.53 109.34 1.1129 +IC H8R C27 *C28 H8S 1.1129 109.34 -117.54 108.99 1.1133 +IC C27 C28 C29 C210 1.5345 112.29 177.77 112.89 1.5345 +IC C210 C28 *C29 H9R 1.5345 112.89 -121.06 108.89 1.1135 +IC H9R C28 *C29 H9S 1.1135 108.89 -117.23 109.16 1.1131 +IC C28 C29 C210 C211 1.5348 112.89 -178.85 112.40 1.5348 +IC C211 C29 *C210 H10R 1.5348 112.40 -121.51 109.29 1.1130 +IC H10R C29 *C210 H10S 1.1130 109.29 -117.49 109.00 1.1133 +IC C29 C210 C211 C212 1.5345 112.40 178.16 112.78 1.5345 +IC C212 C210 *C211 H11R 1.5345 112.78 -121.11 108.96 1.1135 +IC H11R C210 *C211 H11S 1.1135 108.96 -117.30 109.16 1.1131 +IC C210 C211 C212 C213 1.5348 112.78 -179.23 112.49 1.5347 +IC C213 C211 *C212 H12R 1.5347 112.49 -121.45 109.24 1.1130 +IC H12R C211 *C212 H12S 1.1130 109.24 -117.45 109.03 1.1133 +IC C211 C212 C213 C214 1.5345 112.49 178.82 112.71 1.5347 +IC C214 C212 *C213 H13R 1.5347 112.71 -121.19 109.01 1.1133 +IC H13R C212 *C213 H13S 1.1133 109.01 -117.33 109.14 1.1131 +IC C212 C213 C214 C215 1.5347 112.71 -179.59 112.61 1.5341 +IC C215 C213 *C214 H14R 1.5341 112.61 -121.38 109.18 1.1131 +IC H14R C213 *C214 H14S 1.1131 109.18 -117.39 109.09 1.1133 +IC C213 C214 C215 C216 1.5347 112.61 179.60 113.33 1.5309 +IC C216 C214 *C215 H15R 1.5309 113.33 -121.65 108.72 1.1142 +IC H15R C214 *C215 H15S 1.1142 108.72 -116.62 108.76 1.1141 +IC C214 C215 C216 H16R 1.5341 113.33 -59.94 110.45 1.1113 +IC H16R C215 *C216 H16S 1.1113 110.45 119.88 110.47 1.1113 +IC H16R C215 *C216 H16T 1.1113 110.45 -120.04 110.63 1.1112 +IC C31 C32 C33 C34 1.5287 113.60 179.68 111.12 1.5341 +IC C34 C32 *C33 H3X 1.5341 111.12 -120.80 109.72 1.1137 +IC H3X C32 *C33 H3Y 1.1137 109.72 -118.17 109.87 1.1142 +IC C32 C33 C34 C35 1.5449 111.12 -176.44 113.54 1.5344 +IC C35 C33 *C34 H4X 1.5344 113.54 -121.87 109.02 1.1135 +IC H4X C33 *C34 H4Y 1.1135 109.02 -117.04 108.81 1.1137 +IC C33 C34 C35 C36 1.5341 113.54 178.53 111.77 1.5349 +IC C36 C34 *C35 H5X 1.5349 111.77 -120.78 109.03 1.1132 +IC H5X C34 *C35 H5Y 1.1132 109.03 -117.69 109.50 1.1128 +IC C34 C35 C36 C37 1.5344 111.77 -176.24 113.37 1.5344 +IC C37 C35 *C36 H6X 1.5344 113.37 -122.00 109.13 1.1132 +IC H6X C35 *C36 H6Y 1.1132 109.13 -117.05 108.69 1.1137 +IC C35 C36 C37 C38 1.5349 113.37 177.81 111.98 1.5349 +IC C38 C36 *C37 H7X 1.5349 111.98 -120.73 108.96 1.1133 +IC H7X C36 *C37 H7Y 1.1133 108.96 -117.64 109.48 1.1127 +IC C36 C37 C38 C39 1.5344 111.98 -176.74 113.17 1.5344 +IC C39 C37 *C38 H8X 1.5344 113.17 -121.93 109.18 1.1131 +IC H8X C37 *C38 H8Y 1.1131 109.18 -117.13 108.74 1.1137 +IC C37 C38 C39 C310 1.5349 113.17 177.75 112.16 1.5348 +IC C310 C38 *C39 H9X 1.5348 112.16 -120.81 108.99 1.1133 +IC H9X C38 *C39 H9Y 1.1133 108.99 -117.58 109.40 1.1128 +IC C38 C39 C310 C311 1.5344 112.16 -177.62 113.02 1.5345 +IC C311 C39 *C310 H10X 1.5345 113.02 -121.78 109.17 1.1131 +IC H10X C39 *C310 H10Y 1.1131 109.17 -117.21 108.84 1.1136 +IC C39 C310 C311 C312 1.5348 113.02 178.36 112.30 1.5348 +IC C312 C310 *C311 H11X 1.5348 112.30 -120.94 109.01 1.1133 +IC H11X C310 *C311 H11Y 1.1133 109.01 -117.52 109.31 1.1129 +IC C310 C311 C312 C313 1.5345 112.30 -178.23 112.89 1.5345 +IC C313 C311 *C312 H12X 1.5345 112.89 -121.63 109.15 1.1131 +IC H12X C311 *C312 H12Y 1.1131 109.15 -117.28 108.93 1.1135 +IC C311 C312 C313 C314 1.5348 112.89 178.95 112.43 1.5350 +IC C314 C312 *C313 H13X 1.5350 112.43 -121.07 109.04 1.1133 +IC H13X C312 *C313 H13Y 1.1133 109.04 -117.48 109.23 1.1130 +IC C312 C313 C314 C315 1.5345 112.43 -178.86 112.82 1.5338 +IC C315 C313 *C314 H14X 1.5338 112.82 -121.48 109.14 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.14 -117.32 109.05 1.1133 +IC C313 C314 C315 C316 1.5350 112.82 179.62 113.25 1.5310 +IC C316 C314 *C315 H15X 1.5310 113.25 -121.59 108.75 1.1141 +IC H15X C314 *C315 H15Y 1.1141 108.75 -116.70 108.80 1.1140 +IC C314 C315 C316 H16X 1.5338 113.25 -59.74 110.45 1.1114 +IC H16X C315 *C316 H16Y 1.1114 110.45 119.85 110.46 1.1113 +IC H16X C315 *C316 H16Z 1.1114 110.45 -120.06 110.62 1.1112 + +RESI DPPE 0.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylethanolamine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL2 0.13 ! | +ATOM H12A HAL2 0.09 ! H12A--C12---H12B +ATOM H12B HAL2 0.09 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL3 -0.27 ! | +ATOM H16R HAL3 0.09 ! H16R---C216--H16S | +ATOM H16S HAL3 0.09 ! | +ATOM H16T HAL3 0.09 ! H16T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 H16T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.5057 110.97 -62.47 110.71 1.4270 +IC HN1 C12 *N HN2 1.0638 106.70 113.19 110.24 1.0543 +IC HN1 C12 *N HN3 1.0638 106.70 -120.35 114.80 1.0324 +IC HN1 N C12 C11 1.0638 106.70 3.91 110.97 1.5406 +IC C11 N *C12 H12A 1.5406 110.97 122.22 108.24 1.1075 +IC H12A N *C12 H12B 1.1075 108.24 118.08 107.49 1.1112 +IC O12 C12 *C11 H11A 1.4270 110.71 -118.29 108.33 1.1146 +IC H11A C12 *C11 H11B 1.1146 108.33 -116.10 110.62 1.1176 +IC C12 C11 O12 P 1.5406 110.71 100.57 121.92 1.5871 +IC C11 O12 P O11 1.4270 121.92 -154.88 102.25 1.5814 +IC O11 O12 *P O13 1.5814 102.25 -118.56 109.16 1.4678 +IC O11 O12 *P O14 1.5814 102.25 113.09 104.81 1.4835 +IC O12 P O11 C1 1.5871 102.25 -23.47 121.99 1.4280 +IC P O11 C1 C2 1.5814 121.99 89.21 111.06 1.5474 +IC C2 O11 *C1 HA 1.5474 111.06 -123.17 112.41 1.1160 +IC HA O11 *C1 HB 1.1160 112.41 -117.95 108.85 1.1130 +IC O11 C1 C2 C3 1.4280 111.06 58.02 110.50 1.5580 +IC C3 C1 *C2 O21 1.5580 110.50 122.15 107.35 1.4388 +IC C3 C1 *C2 HS 1.5580 110.50 -117.62 106.68 1.1147 +IC C1 C2 O21 C21 1.5474 107.35 146.88 114.92 1.3210 +IC C2 O21 C21 C22 1.4388 114.92 -171.74 110.19 1.5316 +IC C22 O21 *C21 O22 1.5316 110.19 176.46 125.87 1.2200 +IC O21 C21 C22 C23 1.3210 110.19 -31.58 115.14 1.5479 +IC C23 C21 *C22 H2R 1.5479 115.14 -122.28 107.22 1.1099 +IC H2R C21 *C22 H2S 1.1099 107.22 -116.10 106.69 1.1099 +IC C1 C2 C3 O31 1.5474 110.50 -179.86 113.76 1.4446 +IC O31 C2 *C3 HX 1.4446 113.76 -119.55 106.72 1.1128 +IC HX C2 *C3 HY 1.1128 106.72 -114.85 108.93 1.1152 +IC C2 C3 O31 C31 1.5580 113.76 80.37 115.81 1.3230 +IC C3 O31 C31 C32 1.4446 115.81 177.76 109.41 1.5249 +IC C32 O31 *C31 O32 1.5249 109.41 -178.66 126.04 1.2219 +IC O31 C31 C32 C33 1.3230 109.41 -162.24 111.90 1.5452 +IC C33 C31 *C32 H2X 1.5452 111.90 120.83 108.03 1.1097 +IC H2X C31 *C32 H2Y 1.1097 108.03 117.34 107.97 1.1097 +IC C21 C22 C23 C24 1.5316 115.14 172.56 111.78 1.5351 +IC C24 C22 *C23 H3R 1.5351 111.78 -120.43 110.86 1.1141 +IC H3R C22 *C23 H3S 1.1141 110.86 -118.29 108.87 1.1110 +IC C22 C23 C24 C25 1.5479 111.78 175.20 114.13 1.5388 +IC C25 C23 *C24 H4R 1.5388 114.13 -122.15 109.40 1.1117 +IC H4R C23 *C24 H4S 1.1117 109.40 -116.51 108.51 1.1140 +IC C23 C24 C25 C26 1.5351 114.13 -66.85 114.10 1.5388 +IC C26 C24 *C25 H5R 1.5388 114.10 -119.38 107.26 1.1154 +IC H5R C24 *C25 H5S 1.1154 107.26 -116.50 110.11 1.1114 +IC C24 C25 C26 C27 1.5388 114.10 100.57 113.97 1.5381 +IC C27 C25 *C26 H6R 1.5381 113.97 -124.26 109.29 1.1102 +IC H6R C25 *C26 H6S 1.1102 109.29 -116.46 108.45 1.1145 +IC C25 C26 C27 C28 1.5388 113.97 -177.48 113.00 1.5388 +IC C28 C26 *C27 H7R 1.5388 113.00 -120.02 107.81 1.1143 +IC H7R C26 *C27 H7S 1.1143 107.81 -116.70 110.61 1.1095 +IC C26 C27 C28 C29 1.5381 113.00 73.51 114.48 1.5394 +IC C29 C27 *C28 H8R 1.5394 114.48 121.55 109.10 1.1131 +IC H8R C27 *C28 H8S 1.1131 109.10 116.45 108.17 1.1129 +IC C27 C28 C29 C210 1.5388 114.48 75.29 113.06 1.5373 +IC C210 C28 *C29 H9R 1.5373 113.06 119.46 108.33 1.1143 +IC H9R C28 *C29 H9S 1.1143 108.33 117.04 110.12 1.1106 +IC C28 C29 C210 C211 1.5394 113.06 -179.99 113.53 1.5392 +IC C211 C29 *C21 H10R 5.7263 24.45 -52.33 19.56 6.4218 +IC H10R C29 *C21 H10S 6.4218 19.56 -7.26 16.47 4.6680 +IC C29 C210 C211 C212 1.5373 113.53 107.52 113.66 1.5393 +IC C212 C210 *C21 H11R 4.5647 26.89 25.24 19.43 6.4275 +IC H11R C210 *C21 H11S 6.4275 19.43 -49.66 19.34 6.3953 +IC C210 C211 C212 C213 1.5392 113.66 -67.51 114.71 1.5372 +IC C213 C211 *C21 H12R 3.9020 22.44 -113.11 15.60 4.0036 +IC H12R C211 *C21 H12S 4.0036 15.60 51.31 22.29 5.1729 +IC C211 C212 C213 C214 1.5393 114.71 -73.19 113.34 1.5359 +IC C214 C212 *C21 H13R 5.1258 30.02 -21.12 24.58 3.1078 +IC H13R C212 *C21 H13S 3.1078 24.58 67.39 28.08 3.7253 +IC C212 C213 C214 C215 1.5372 113.34 179.89 113.82 1.5359 +IC C215 C213 *C21 H14R 5.2338 28.21 -55.53 17.24 5.5482 +IC H14R C213 *C21 H14S 5.5482 17.24 78.44 8.05 5.9707 +IC C213 C214 C215 C216 1.5359 113.82 -66.88 113.92 1.5311 +IC C216 C214 *C21 H15R 5.3823 28.19 -53.75 25.03 4.6187 +IC H15R C214 *C21 H15S 4.6187 25.03 9.17 18.56 6.2799 +IC C214 C215 C216 H16R 1.5359 113.92 -178.32 110.68 1.1109 +IC H16R C215 *C21 H16S 5.8584 21.81 48.56 19.67 6.2163 +IC H16R C215 *C21 H16T 5.8584 21.81 34.57 24.54 4.5432 +IC C31 C32 C33 C34 1.5249 111.90 173.88 112.09 1.5326 +IC C34 C32 *C33 H3X 1.5326 112.09 121.48 110.07 1.1135 +IC H3X C32 *C33 H3Y 1.1135 110.07 118.51 109.64 1.1148 +IC C32 C33 C34 C35 1.5452 112.09 -177.02 112.91 1.5371 +IC C35 C33 *C34 H4X 1.5371 112.91 -122.36 108.99 1.1120 +IC H4X C33 *C34 H4Y 1.1120 108.99 -117.01 109.04 1.1140 +IC C33 C34 C35 C36 1.5326 112.91 177.47 112.62 1.5375 +IC C36 C34 *C35 H5X 1.5375 112.62 -119.93 108.27 1.1141 +IC H5X C34 *C35 H5Y 1.1141 108.27 -117.45 110.11 1.1117 +IC C34 C35 C36 C37 1.5371 112.62 73.42 113.16 1.5383 +IC C37 C35 *C36 H6X 1.5383 113.16 -122.28 107.64 1.1110 +IC H6X C35 *C36 H6Y 1.1110 107.64 -116.60 109.48 1.1132 +IC C35 C36 C37 C38 1.5375 113.16 -173.58 114.67 1.5422 +IC C38 C36 *C37 H7X 1.5422 114.67 -121.06 108.09 1.1138 +IC H7X C36 *C37 H7Y 1.1138 108.09 -115.65 109.43 1.1074 +IC C36 C37 C38 C39 1.5383 114.67 60.50 116.34 1.5430 +IC C39 C37 *C38 H8X 1.5430 116.34 -120.51 107.04 1.1150 +IC H8X C37 *C38 H8Y 1.1150 107.04 -115.94 109.39 1.1128 +IC C37 C38 C39 C310 1.5422 116.34 81.64 116.19 1.5424 +IC C310 C38 *C39 H9X 1.5424 116.19 118.69 107.12 1.1159 +IC H9X C38 *C39 H9Y 1.1159 107.12 115.61 110.64 1.1092 +IC C38 C39 C310 C311 1.5430 116.19 -62.61 115.21 1.5371 +IC C311 C39 *C31 H10X 7.2268 16.24 34.33 13.86 8.9713 +IC H10X C39 *C31 H10Y 8.9713 13.86 -48.51 13.27 9.2942 +IC C39 C310 C311 C312 1.5424 115.21 -160.44 113.61 1.5376 +IC C312 C310 *C31 H11X 7.5244 17.04 -67.94 12.19 7.1444 +IC H11X C310 *C31 H11Y 7.1444 12.19 116.65 2.95 6.3634 +IC C310 C311 C312 C313 1.5371 113.61 100.82 114.93 1.5418 +IC C313 C311 *C31 H12X 7.1363 20.81 -28.85 12.13 8.6337 +IC H12X C311 *C31 H12Y 8.6337 12.13 -24.87 17.15 7.2190 +IC C311 C312 C313 C314 1.5376 114.93 -70.22 115.41 1.5381 +IC C314 C312 *C31 H13X 8.0163 18.95 -52.25 16.37 7.5529 +IC H13X C312 *C31 H13Y 7.5529 16.37 30.89 13.81 6.0545 +IC C312 C313 C314 C315 1.5418 115.41 92.50 114.00 1.5357 +IC C315 C313 *C31 H14X 7.5706 19.91 -46.93 13.27 8.3565 +IC H14X C313 *C31 H14Y 8.3565 13.27 57.02 8.44 8.9732 +IC C313 C314 C315 C316 1.5381 114.00 178.22 113.12 1.5307 +IC C316 C314 *C31 H15X 8.7835 16.73 -10.98 13.46 6.6927 +IC H15X C314 *C31 H15Y 6.6927 13.46 54.64 15.58 7.4175 +IC C314 C315 C316 H16X 1.5357 113.12 60.42 110.36 1.1113 +IC H16X C315 *C31 H16Y 9.6613 4.19 -21.95 13.28 8.6928 +IC H16X C315 *C31 H16Z 9.6613 4.19 -77.33 10.61 9.1221 + +RESI DPPS -1.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylserine +! +! R1 - CH2 +! | (-) +! R2 - CH CO2 +! | (-) | (+) +! CH2 - PO4 - CH2 - CH - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! | +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 +ATOM H12A HBL 0.10 ! | +GROUP ! | O13A (-) +ATOM C13 CCL 0.34 ! | || +ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B +ATOM O13B OCL -0.67 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL3 -0.27 ! | +ATOM H16R HAL3 0.09 ! H16R---C216--H16S | +ATOM H16S HAL3 0.09 ! | +ATOM H16T HAL3 0.09 ! H16T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND O13B C13 C13 C12 +DOUBLE C13 O13A +BOND C12 H12A C12 C11 C1 O11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 H16T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.4892 109.79 -66.07 111.86 1.4332 +IC N C12 C13 O13B 1.4892 108.30 177.11 118.01 1.2553 +IC HN1 C12 *N HN2 1.0293 111.95 119.77 101.90 1.0502 +IC HN1 C12 *N HN3 1.0293 111.95 -122.92 108.25 1.0597 +IC HN1 N C12 C11 1.0293 111.95 127.72 109.79 1.5597 +IC C11 N *C12 C13 1.5597 109.79 122.24 108.30 1.5440 +IC C13 N *C12 H12A 1.5440 108.30 117.18 109.21 1.0794 +IC O13B C12 *C13 O13A 1.2553 118.01 -178.54 118.17 1.2648 +IC O12 C12 *C11 H11A 1.4332 111.86 -118.46 107.28 1.1149 +IC H11A C12 *C11 H11B 1.1149 107.28 -115.37 110.30 1.1160 +IC C12 C11 O12 P 1.5597 111.86 94.99 122.93 1.5835 +IC C11 O12 P O11 1.4332 122.93 -142.74 101.19 1.5825 +IC O11 O12 *P O13 1.5825 101.19 -116.49 110.28 1.4734 +IC O11 O12 *P O14 1.5825 101.19 112.69 106.84 1.4821 +IC O12 P O11 C1 1.5835 101.19 -39.85 119.07 1.4288 +IC P O11 C1 C2 1.5825 119.07 -174.92 110.29 1.5511 +IC C2 O11 *C1 HA 1.5511 110.29 -120.67 110.89 1.1147 +IC HA O11 *C1 HB 1.1147 110.89 -120.35 110.50 1.1166 +IC O11 C1 C2 C3 1.4288 110.29 48.35 111.17 1.5568 +IC C3 C1 *C2 O21 1.5568 111.17 120.41 109.13 1.4417 +IC C3 C1 *C2 HS 1.5568 111.17 -117.26 108.54 1.1162 +IC C1 C2 O21 C21 1.5511 109.13 74.41 113.96 1.3221 +IC C2 O21 C21 C22 1.4417 113.96 -167.99 109.53 1.5272 +IC C22 O21 *C21 O22 1.5272 109.53 -179.65 126.21 1.2174 +IC O21 C21 C22 C23 1.3221 109.53 64.25 112.68 1.5472 +IC C23 C21 *C22 H2R 1.5472 112.68 -121.83 108.11 1.1086 +IC H2R C21 *C22 H2S 1.1086 108.11 -117.26 107.11 1.1097 +IC C1 C2 C3 O31 1.5511 111.17 -177.57 112.74 1.4497 +IC O31 C2 *C3 HX 1.4497 112.74 -119.77 106.93 1.1126 +IC HX C2 *C3 HY 1.1126 106.93 -114.79 109.26 1.1151 +IC C2 C3 O31 C31 1.5568 112.74 84.35 114.46 1.3283 +IC C3 O31 C31 C32 1.4497 114.46 -179.97 109.38 1.5308 +IC C32 O31 *C31 O32 1.5308 109.38 179.93 126.01 1.2155 +IC O31 C31 C32 C33 1.3283 109.38 -170.84 111.34 1.5485 +IC C33 C31 *C32 H2X 1.5485 111.34 121.61 108.40 1.1087 +IC H2X C31 *C32 H2Y 1.1087 108.40 117.43 107.14 1.1088 +IC C21 C22 C23 C24 1.5272 112.68 175.56 111.73 1.5363 +IC C24 C22 *C23 H3R 1.5363 111.73 -120.81 110.11 1.1145 +IC H3R C22 *C23 H3S 1.1145 110.11 -117.48 109.04 1.1116 +IC C22 C23 C24 C25 1.5472 111.73 173.71 114.56 1.5410 +IC C25 C23 *C24 H4R 1.5410 114.56 -123.15 109.70 1.1117 +IC H4R C23 *C24 H4S 1.1117 109.70 -116.25 107.41 1.1147 +IC C23 C24 C25 C26 1.5363 114.56 -101.06 113.88 1.5404 +IC C26 C24 *C25 H5R 1.5404 113.88 -117.91 107.22 1.1152 +IC H5R C24 *C25 H5S 1.1152 107.22 -116.69 110.63 1.1112 +IC C24 C25 C26 C27 1.5410 113.88 78.48 113.78 1.5359 +IC C27 C25 *C26 H6R 1.5359 113.78 -122.82 108.25 1.1113 +IC H6R C25 *C26 H6S 1.1113 108.25 -116.47 109.24 1.1134 +IC C25 C26 C27 C28 1.5404 113.78 -167.71 114.19 1.5391 +IC C28 C26 *C27 H7R 1.5391 114.19 -122.39 108.82 1.1132 +IC H7R C26 *C27 H7S 1.1132 108.82 -116.22 109.45 1.1093 +IC C26 C27 C28 C29 1.5359 114.19 63.84 114.54 1.5407 +IC C29 C27 *C28 H8R 1.5407 114.54 -123.40 109.69 1.1120 +IC H8R C27 *C28 H8S 1.1120 109.69 -116.61 107.71 1.1148 +IC C27 C28 C29 C210 1.5391 114.54 47.95 113.52 1.5387 +IC C210 C28 *C29 H9R 1.5387 113.52 121.39 108.13 1.1124 +IC H9R C28 *C29 H9S 1.1124 108.13 116.73 109.70 1.1119 +IC C28 C29 C210 C211 1.5407 113.52 163.36 114.10 1.5371 +IC C211 C29 *C21 H10R 6.4029 22.05 -57.44 14.61 5.3325 +IC H10R C29 *C21 H10S 5.3325 14.61 103.70 10.12 4.9740 +IC C29 C210 C211 C212 1.5387 114.10 -103.31 113.12 1.5385 +IC C212 C210 *C21 H11R 6.8707 21.06 49.29 21.37 5.9018 +IC H11R C210 *C21 H11S 5.9018 21.37 6.40 12.59 7.3666 +IC C210 C211 C212 C213 1.5371 113.12 64.11 114.92 1.5375 +IC C213 C211 *C21 H12R 7.9157 17.01 58.55 15.73 7.4795 +IC H12R C211 *C21 H12S 7.4795 15.73 -29.21 19.67 6.0830 +IC C211 C212 C213 C214 1.5385 114.92 72.92 113.24 1.5357 +IC C214 C212 *C21 H13R 9.2399 7.09 23.37 16.22 7.6363 +IC H13R C212 *C21 H13S 7.6363 16.22 48.45 12.87 8.2194 +IC C212 C213 C214 C215 1.5375 113.24 179.54 113.61 1.5368 +IC C215 C213 *C21 H14R 10.3725 4.79 -62.68 11.93 9.1709 +IC H14R C213 *C21 H14S 9.1709 11.93 -59.77 8.46 9.6559 +IC C213 C214 C215 C216 1.5357 113.61 -60.55 114.65 1.5327 +IC C216 C214 *C21 H15R 10.8653 11.50 -58.65 11.55 10.1771 +IC H15R C214 *C21 H15S 10.1771 11.55 -14.52 4.14 11.2725 +IC C214 C215 C216 H16R 1.5368 114.65 -175.03 110.26 1.1114 +IC H16R C215 *C21 H16S 11.8086 8.52 8.95 12.18 10.1775 +IC H16R C215 *C21 H16T 11.8086 8.52 49.95 10.86 11.1647 +IC C31 C32 C33 C34 1.5308 111.34 -178.05 114.31 1.5377 +IC C34 C32 *C33 H3X 1.5377 114.31 121.43 109.27 1.1154 +IC H3X C32 *C33 H3Y 1.1154 109.27 116.81 109.17 1.1147 +IC C32 C33 C34 C35 1.5485 114.31 61.00 113.22 1.5352 +IC C35 C33 *C34 H4X 1.5352 113.22 -122.19 109.81 1.1134 +IC H4X C33 *C34 H4Y 1.1134 109.81 -117.41 108.08 1.1148 +IC C33 C34 C35 C36 1.5377 113.22 167.33 113.42 1.5371 +IC C36 C34 *C35 H5X 1.5371 113.42 -121.19 109.26 1.1136 +IC H5X C34 *C35 H5Y 1.1136 109.26 -117.18 108.56 1.1100 +IC C34 C35 C36 C37 1.5352 113.42 170.70 113.15 1.5402 +IC C37 C35 *C36 H6X 1.5402 113.15 -122.74 110.16 1.1113 +IC H6X C35 *C36 H6Y 1.1113 110.16 -116.48 107.91 1.1132 +IC C35 C36 C37 C38 1.5371 113.15 -107.42 114.17 1.5413 +IC C38 C36 *C37 H7X 1.5413 114.17 -119.83 108.30 1.1143 +IC H7X C36 *C37 H7Y 1.1143 108.30 -116.34 109.57 1.1116 +IC C36 C37 C38 C39 1.5402 114.17 57.75 115.11 1.5391 +IC C39 C37 *C38 H8X 1.5391 115.11 -120.86 107.77 1.1143 +IC H8X C37 *C38 H8Y 1.1143 107.77 -116.36 109.13 1.1127 +IC C37 C38 C39 C310 1.5413 115.11 66.40 114.23 1.5367 +IC C310 C38 *C39 H9X 1.5367 114.23 120.97 108.85 1.1133 +IC H9X C38 *C39 H9Y 1.1133 108.85 116.45 108.65 1.1110 +IC C38 C39 C310 C311 1.5391 114.23 -179.12 113.89 1.5404 +IC C311 C39 *C31 H10X 6.2934 21.31 -47.35 17.01 7.4132 +IC H10X C39 *C31 H10Y 7.4132 17.01 -17.22 15.51 5.7158 +IC C39 C310 C311 C312 1.5367 113.89 58.71 114.22 1.5404 +IC C312 C310 *C31 H11X 5.3241 22.48 -57.41 19.30 6.1883 +IC H11X C310 *C31 H11Y 6.1883 19.30 38.38 16.93 7.3078 +IC C310 C311 C312 C313 1.5404 114.22 -99.82 114.24 1.5395 +IC C313 C311 *C31 H12X 6.2651 23.77 33.63 13.80 4.5403 +IC H12X C311 *C31 H12Y 4.5403 13.80 -82.82 17.81 4.9762 +IC C311 C312 C313 C314 1.5404 114.24 -73.49 113.17 1.5370 +IC C314 C312 *C31 H13X 7.3031 15.08 73.86 14.00 6.9234 +IC H13X C312 *C31 H13Y 6.9234 14.00 -34.30 21.82 5.8233 +IC C312 C313 C314 C315 1.5395 113.17 -176.13 113.94 1.5364 +IC C315 C313 *C31 H14X 8.3780 11.68 -41.53 18.01 6.9121 +IC H14X C313 *C31 H14Y 6.9121 18.01 -38.94 11.56 7.9207 +IC C313 C314 C315 C316 1.5370 113.94 -63.79 114.35 1.5316 +IC C316 C314 *C31 H15X 9.2795 11.54 -49.87 15.35 8.0230 +IC H15X C314 *C31 H15Y 8.0230 15.35 -34.00 8.38 9.1060 +IC C314 C315 C316 H16X 1.5364 114.35 -176.22 110.44 1.1109 +IC H16X C315 *C31 H16Y 10.1379 8.04 22.11 14.30 8.8264 +IC H16X C315 *C31 H16Z 10.1379 8.04 64.08 10.71 9.7633 + +RESI DPPA -1.00 ! 2,3 dipalmitoyl--D-glycero-1-Phosphatidic acid +! +! R1 - CH2 +! | +! R2 - CH +! | (-) +! CH2 - PO4 - H +! +! Polar Head and glycerol backbone +GROUP ! H12 + ! | +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.82 ! \ / alpha3 +ATOM O14 O2L -0.82 ! P (+) +ATOM O12 OHL -0.68 ! / \ alpha2 +ATOM H12 HOL 0.34 ! (-) O14 O11 +ATOM O11 OSLP -0.62 ! | +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL3 -0.27 ! | +ATOM H16R HAL3 0.09 ! H16R---C216--H16S | +ATOM H16S HAL3 0.09 ! | +ATOM H16T HAL3 0.09 ! H16T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND O12 P P O11 P O13 P O14 +BOND O12 H12 O11 C1 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 H16T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC O11 P O12 H12 1.5816 105.94 -176.82 105.36 0.9597 +IC O12 O11 *P O13 1.5645 105.94 112.01 111.41 1.4721 +IC O12 O11 *P O14 1.5645 105.94 -112.18 111.94 1.4702 +IC O12 P O11 C1 1.5645 105.94 -71.73 118.23 1.4314 +IC P O11 C1 C2 1.5816 118.23 -173.42 110.42 1.5524 +IC C2 O11 *C1 HA 1.5524 110.42 -121.50 111.27 1.1146 +IC HA O11 *C1 HB 1.1146 111.27 -120.30 110.09 1.1174 +IC O11 C1 C2 C3 1.4314 110.42 32.62 110.59 1.5581 +IC C3 C1 *C2 O21 1.5581 110.59 120.14 109.54 1.4411 +IC C3 C1 *C2 HS 1.5581 110.59 -117.28 108.89 1.1154 +IC C1 C2 O21 C21 1.5524 109.54 71.21 114.13 1.3179 +IC C2 O21 C21 C22 1.4411 114.13 -165.28 109.22 1.5267 +IC C22 O21 *C21 O22 1.5267 109.22 -179.94 126.59 1.2185 +IC O21 C21 C22 C23 1.3179 109.22 58.08 112.19 1.5464 +IC C23 C21 *C22 H2R 1.5464 112.19 -121.68 108.09 1.1086 +IC H2R C21 *C22 H2S 1.1086 108.09 -117.42 107.19 1.1092 +IC C1 C2 C3 O31 1.5524 110.59 168.87 113.51 1.4480 +IC O31 C2 *C3 HX 1.4480 113.51 -119.34 106.36 1.1130 +IC HX C2 *C3 HY 1.1130 106.36 -114.69 109.13 1.1153 +IC C2 C3 O31 C31 1.5581 113.51 77.85 114.96 1.3223 +IC C3 O31 C31 C32 1.4480 114.96 179.20 108.72 1.5297 +IC C32 O31 *C31 O32 1.5297 108.72 -179.17 126.48 1.2160 +IC O31 C31 C32 C33 1.3223 108.72 -172.45 111.89 1.5463 +IC C33 C31 *C32 H2X 1.5463 111.89 120.98 107.64 1.1092 +IC H2X C31 *C32 H2Y 1.1092 107.64 117.26 107.98 1.1084 +IC C21 C22 C23 C24 1.5267 112.19 175.92 112.10 1.5352 +IC C24 C22 *C23 H3R 1.5352 112.10 -121.22 110.20 1.1144 +IC H3R C22 *C23 H3S 1.1144 110.20 -117.09 109.01 1.1131 +IC C22 C23 C24 C25 1.5464 112.10 169.42 113.73 1.5400 +IC C25 C23 *C24 H4R 1.5400 113.73 -122.22 109.52 1.1125 +IC H4R C23 *C24 H4S 1.1125 109.52 -116.54 107.92 1.1137 +IC C23 C24 C25 C26 1.5352 113.73 -105.46 113.19 1.5398 +IC C26 C24 *C25 H5R 1.5398 113.19 -118.95 107.96 1.1143 +IC H5R C24 *C25 H5S 1.1143 107.96 -116.97 110.17 1.1121 +IC C24 C25 C26 C27 1.5400 113.19 71.19 113.63 1.5373 +IC C27 C25 *C26 H6R 1.5373 113.63 -122.19 107.57 1.1111 +IC H6R C25 *C26 H6S 1.1111 107.57 -116.44 109.54 1.1126 +IC C25 C26 C27 C28 1.5398 113.63 -162.37 114.47 1.5405 +IC C28 C26 *C27 H7R 1.5405 114.47 -122.52 108.53 1.1133 +IC H7R C26 *C27 H7S 1.1133 108.53 -115.83 109.51 1.1083 +IC C26 C27 C28 C29 1.5373 114.47 65.65 114.87 1.5417 +IC C29 C27 *C28 H8R 1.5417 114.87 -122.39 108.61 1.1125 +IC H8R C27 *C28 H8S 1.1125 108.61 -116.27 108.57 1.1124 +IC C27 C28 C29 C210 1.5405 114.87 57.11 115.92 1.5430 +IC C210 C28 *C29 H9R 1.5430 115.92 123.11 109.07 1.1124 +IC H9R C28 *C29 H9S 1.1124 109.07 115.74 108.00 1.1127 +IC C28 C29 C210 C211 1.5417 115.92 78.72 114.95 1.5410 +IC C211 C29 *C21 H10R 6.0413 22.61 59.73 18.34 6.0913 +IC H10R C29 *C21 H10S 6.0913 18.34 -12.50 7.26 4.6601 +IC C29 C210 C211 C212 1.5430 114.95 -116.06 115.09 1.5417 +IC C212 C210 *C21 H11R 5.1474 27.10 40.81 19.33 6.4028 +IC H11R C210 *C21 H11S 6.4028 19.33 -47.54 16.08 7.0023 +IC C210 C211 C212 C213 1.5410 115.09 81.88 115.76 1.5376 +IC C213 C211 *C21 H12R 5.3783 25.57 56.67 21.01 5.7167 +IC H12R C211 *C21 H12S 5.7167 21.01 1.43 11.63 4.1102 +IC C211 C212 C213 C214 1.5417 115.76 62.94 113.89 1.5364 +IC C214 C212 *C21 H13R 6.9012 18.22 21.04 24.57 4.9886 +IC H13R C212 *C21 H13S 4.9886 24.57 -50.12 24.50 5.1220 +IC C212 C213 C214 C215 1.5376 113.89 176.97 112.59 1.5336 +IC C215 C213 *C21 H14R 7.4931 12.95 -117.36 6.07 7.4528 +IC H14R C213 *C21 H14S 7.4528 6.07 -142.25 8.62 7.3321 +IC C213 C214 C215 C216 1.5364 112.59 -179.50 113.24 1.5310 +IC C216 C214 *C21 H15R 9.0163 10.48 19.44 17.53 7.1907 +IC H15R C214 *C21 H15S 7.1907 17.53 -48.83 17.21 7.3148 +IC C214 C215 C216 H16R 1.5336 113.24 -179.96 110.42 1.1113 +IC H16R C215 *C21 H16S 9.5324 5.29 -140.37 6.28 9.4718 +IC H16R C215 *C21 H16T 9.5324 5.29 115.15 7.56 9.3749 +IC C31 C32 C33 C34 1.5297 111.89 175.33 112.45 1.5336 +IC C34 C32 *C33 H3X 1.5336 112.45 122.11 109.85 1.1138 +IC H3X C32 *C33 H3Y 1.1138 109.85 117.51 109.20 1.1151 +IC C32 C33 C34 C35 1.5463 112.45 -176.15 112.80 1.5368 +IC C35 C33 *C34 H4X 1.5368 112.80 -122.23 109.26 1.1118 +IC H4X C33 *C34 H4Y 1.1118 109.26 -117.24 108.46 1.1133 +IC C33 C34 C35 C36 1.5336 112.80 172.61 113.83 1.5396 +IC C36 C34 *C35 H5X 1.5396 113.83 -119.92 107.88 1.1145 +IC H5X C34 *C35 H5Y 1.1145 107.88 -116.73 109.60 1.1120 +IC C34 C35 C36 C37 1.5368 113.83 69.29 114.47 1.5406 +IC C37 C35 *C36 H6X 1.5406 114.47 -123.10 108.54 1.1122 +IC H6X C35 *C36 H6Y 1.1122 108.54 -115.84 108.55 1.1136 +IC C35 C36 C37 C38 1.5396 114.47 -126.05 113.77 1.5406 +IC C38 C36 *C37 H7X 1.5406 113.77 -120.41 108.14 1.1139 +IC H7X C36 *C37 H7Y 1.1139 108.14 -116.16 109.81 1.1106 +IC C36 C37 C38 C39 1.5406 113.77 69.90 114.03 1.5380 +IC C39 C37 *C38 H8X 1.5380 114.03 -121.39 108.10 1.1134 +IC H8X C37 *C38 H8Y 1.1134 108.10 -116.87 109.43 1.1126 +IC C37 C38 C39 C310 1.5406 114.03 75.43 113.42 1.5362 +IC C310 C38 *C39 H9X 1.5362 113.42 120.82 109.22 1.1130 +IC H9X C38 *C39 H9Y 1.1130 109.22 116.90 109.06 1.1105 +IC C38 C39 C310 C311 1.5380 113.42 -162.61 114.37 1.5390 +IC C311 C39 *C31 H10X 5.8375 21.27 -28.85 16.15 7.6495 +IC H10X C39 *C31 H10Y 7.6495 16.15 -32.50 18.11 6.2888 +IC C39 C310 C311 C312 1.5362 114.37 -60.29 115.32 1.5386 +IC C312 C310 *C31 H11X 6.6466 22.60 -54.13 18.78 6.0145 +IC H11X C310 *C31 H11Y 6.0145 18.78 47.30 11.65 4.7624 +IC C310 C311 C312 C313 1.5390 115.32 92.00 113.74 1.5392 +IC C313 C311 *C31 H12X 6.4082 23.72 -51.80 18.18 6.7026 +IC H12X C311 *C31 H12Y 6.7026 18.18 36.79 9.70 7.7005 +IC C311 C312 C313 C314 1.5386 113.74 172.94 113.77 1.5392 +IC C314 C312 *C31 H13X 7.5107 19.80 50.20 19.05 6.6388 +IC H13X C312 *C31 H13Y 6.6388 19.05 -40.41 16.81 5.4015 +IC C312 C313 C314 C315 1.5392 113.77 96.33 114.54 1.5394 +IC C315 C313 *C31 H14X 8.8064 7.46 -27.12 16.78 7.2510 +IC H14X C313 *C31 H14Y 7.2510 16.78 -49.46 13.25 7.8478 +IC C313 C314 C315 C316 1.5392 114.54 -61.20 115.22 1.5318 +IC C316 C314 *C31 H15X 9.5613 10.75 -63.75 12.84 8.7045 +IC H15X C314 *C31 H15Y 8.7045 12.84 -43.72 4.79 9.5540 +IC C314 C315 C316 H16X 1.5394 115.22 -176.13 110.54 1.1109 +IC H16X C315 *C31 H16Y 10.5468 7.86 6.42 13.91 9.0878 +IC H16X C315 *C31 H16Z 10.5468 7.86 51.47 11.93 9.8230 + +RESI DPPG -1.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylglycerol +! +! R1 - CH2 +! | +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH(OH) - CH2OH +! +! Polar Head and glycerol backbone +GROUP ! +ATOM C13 CTL2 0.05 ! +ATOM H13A HAL2 0.09 ! H13A +ATOM H13B HAL2 0.09 ! | +ATOM OC3 OHL -0.65 ! | +ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 +GROUP ! | +ATOM C12 CTL1 0.14 ! | +ATOM H12A HAL1 0.09 ! | +ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 +ATOM HO2 HOL 0.42 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL3 -0.27 ! | +ATOM H16R HAL3 0.09 ! H16R---C216--H16S | +ATOM H16S HAL3 0.09 ! | +ATOM H16T HAL3 0.09 ! H16T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 +BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 H16T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 C12 C11 O12 1.5516 113.86 177.39 110.94 1.4329 +IC OC3 C13 C12 C11 1.4279 111.62 -65.28 113.86 1.5470 +IC OC3 C12 *C13 H13A 1.4279 111.62 121.64 109.30 1.1114 +IC OC3 C12 *C13 H13B 1.4279 111.62 -120.05 108.33 1.1124 +IC C12 C13 OC3 HO3 1.5516 111.62 -33.25 102.56 0.9680 +IC C11 C13 *C12 OC2 1.5470 113.86 121.19 110.87 1.4235 +IC OC2 C13 *C12 H12A 1.4235 110.87 118.76 108.06 1.1153 +IC C13 C12 OC2 HO2 1.5516 110.87 -162.63 100.60 0.9696 +IC O12 C12 *C11 H11A 1.4329 110.94 -119.23 108.49 1.1130 +IC H11A C12 *C11 H11B 1.1130 108.49 -115.94 109.18 1.1161 +IC C12 C11 O12 P 1.5470 110.94 93.63 120.04 1.5904 +IC C11 O12 P O11 1.4329 120.04 -164.47 101.59 1.5892 +IC O11 O12 *P O13 1.5892 101.59 -114.60 108.45 1.4755 +IC O11 O12 *P O14 1.5892 101.59 115.63 108.70 1.4781 +IC O12 P O11 C1 1.5904 101.59 -27.62 118.80 1.4303 +IC P O11 C1 C2 1.5892 118.80 -158.81 110.93 1.5511 +IC C2 O11 *C1 HA 1.5511 110.93 -121.63 110.24 1.1129 +IC HA O11 *C1 HB 1.1129 110.24 -120.25 111.14 1.1186 +IC O11 C1 C2 C3 1.4303 110.93 40.46 111.05 1.5560 +IC C3 C1 *C2 O21 1.5560 111.05 119.58 109.27 1.4407 +IC C3 C1 *C2 HS 1.5560 111.05 -118.08 109.07 1.1154 +IC C1 C2 O21 C21 1.5511 109.27 68.77 114.61 1.3180 +IC C2 O21 C21 C22 1.4407 114.61 -162.88 109.06 1.5280 +IC C22 O21 *C21 O22 1.5280 109.06 179.13 126.56 1.2166 +IC O21 C21 C22 C23 1.3180 109.06 53.17 112.18 1.5469 +IC C23 C21 *C22 H2R 1.5469 112.18 -121.75 108.04 1.1082 +IC H2R C21 *C22 H2S 1.1082 108.04 -117.37 107.14 1.1094 +IC C1 C2 C3 O31 1.5511 111.05 170.57 112.26 1.4479 +IC O31 C2 *C3 HX 1.4479 112.26 -118.84 106.67 1.1132 +IC HX C2 *C3 HY 1.1132 106.67 -115.02 109.54 1.1151 +IC C2 C3 O31 C31 1.5560 112.26 81.50 114.74 1.3253 +IC C3 O31 C31 C32 1.4479 114.74 -173.33 108.08 1.5332 +IC C32 O31 *C31 O32 1.5332 108.08 179.61 126.15 1.2144 +IC O31 C31 C32 C33 1.3253 108.08 -177.04 113.81 1.5470 +IC C33 C31 *C32 H2X 1.5470 113.81 120.66 106.88 1.1097 +IC H2X C31 *C32 H2Y 1.1097 106.88 116.70 107.98 1.1088 +IC C21 C22 C23 C24 1.5280 112.18 176.06 112.34 1.5342 +IC C24 C22 *C23 H3R 1.5342 112.34 -121.17 110.08 1.1143 +IC H3R C22 *C23 H3S 1.1143 110.08 -117.33 109.19 1.1136 +IC C22 C23 C24 C25 1.5469 112.34 172.23 113.38 1.5396 +IC C25 C23 *C24 H4R 1.5396 113.38 -121.91 109.32 1.1126 +IC H4R C23 *C24 H4S 1.1126 109.32 -116.59 108.35 1.1133 +IC C23 C24 C25 C26 1.5342 113.38 -110.46 113.02 1.5385 +IC C26 C24 *C25 H5R 1.5385 113.02 -119.35 108.07 1.1142 +IC H5R C24 *C25 H5S 1.1142 108.07 -116.98 110.21 1.1123 +IC C24 C25 C26 C27 1.5396 113.02 71.03 113.93 1.5386 +IC C27 C25 *C26 H6R 1.5386 113.93 -122.08 107.49 1.1113 +IC H6R C25 *C26 H6S 1.1113 107.49 -115.96 109.74 1.1126 +IC C25 C26 C27 C28 1.5385 113.93 -147.59 113.65 1.5384 +IC C28 C26 *C27 H7R 1.5384 113.65 -122.39 108.56 1.1131 +IC H7R C26 *C27 H7S 1.1131 108.56 -116.03 110.04 1.1090 +IC C26 C27 C28 C29 1.5386 113.65 71.07 114.17 1.5413 +IC C29 C27 *C28 H8R 1.5413 114.17 -122.30 108.62 1.1126 +IC H8R C27 *C28 H8S 1.1126 108.62 -116.50 108.97 1.1126 +IC C27 C28 C29 C210 1.5384 114.17 63.16 115.43 1.5418 +IC C210 C28 *C29 H9R 1.5418 115.43 121.54 108.37 1.1128 +IC H9R C28 *C29 H9S 1.1128 108.37 116.25 109.17 1.1117 +IC C28 C29 C210 C211 1.5413 115.43 63.77 114.21 1.5383 +IC C211 C29 *C21 H10R 5.7002 24.22 61.29 19.31 5.4148 +IC H10R C29 *C21 H10S 5.4148 19.31 -45.05 6.15 4.1763 +IC C29 C210 C211 C212 1.5418 114.21 -100.84 113.98 1.5369 +IC C212 C210 *C21 H11R 5.2218 28.62 50.44 22.04 5.7557 +IC H11R C210 *C21 H11S 5.7557 22.04 -37.21 14.50 6.7798 +IC C210 C211 C212 C213 1.5383 113.98 -177.16 114.12 1.5399 +IC C213 C211 *C21 H12R 6.2275 24.49 -10.79 18.11 4.1637 +IC H12R C211 *C21 H12S 4.1637 18.11 -40.97 22.34 5.4886 +IC C211 C212 C213 C214 1.5369 114.12 -62.39 113.99 1.5381 +IC C214 C212 *C21 H13R 7.6683 7.46 34.04 19.37 6.2621 +IC H13R C212 *C21 H13S 6.2621 19.37 -51.02 19.78 6.1349 +IC C212 C213 C214 C215 1.5399 113.99 100.10 113.99 1.5357 +IC C215 C213 *C21 H14R 8.5188 9.30 155.53 5.65 8.2786 +IC H14R C213 *C21 H14S 8.2786 5.65 -74.03 12.62 7.7720 +IC C213 C214 C215 C216 1.5381 113.99 -177.56 112.99 1.5303 +IC C216 C214 *C21 H15R 9.9341 7.78 -54.23 13.51 8.6789 +IC H15R C214 *C21 H15S 8.6789 13.51 47.42 15.44 8.1446 +IC C214 C215 C216 H16R 1.5357 112.99 60.73 110.35 1.1114 +IC H16R C215 *C21 H16S 10.0022 9.94 -71.95 4.09 10.5937 +IC H16R C215 *C21 H16T 10.0022 9.94 70.49 6.25 10.4440 +IC C31 C32 C33 C34 1.5332 113.81 -69.76 113.48 1.5379 +IC C34 C32 *C33 H3X 1.5379 113.48 -120.04 107.81 1.1134 +IC H3X C32 *C33 H3Y 1.1134 107.81 -116.77 110.11 1.1132 +IC C32 C33 C34 C35 1.5470 113.48 -174.70 113.05 1.5388 +IC C35 C33 *C34 H4X 1.5388 113.05 -119.75 108.33 1.1150 +IC H4X C33 *C34 H4Y 1.1150 108.33 -117.08 109.89 1.1110 +IC C33 C34 C35 C36 1.5379 113.05 78.95 113.54 1.5371 +IC C36 C34 *C35 H5X 1.5371 113.54 -121.79 108.12 1.1132 +IC H5X C34 *C35 H5Y 1.1132 108.12 -116.65 109.34 1.1131 +IC C34 C35 C36 C37 1.5388 113.54 79.35 112.97 1.5380 +IC C37 C35 *C36 H6X 1.5380 112.97 -122.73 108.56 1.1104 +IC H6X C35 *C36 H6Y 1.1104 108.56 -116.99 109.20 1.1133 +IC C35 C36 C37 C38 1.5371 112.97 -169.78 113.78 1.5391 +IC C38 C36 *C37 H7X 1.5391 113.78 -121.49 108.40 1.1136 +IC H7X C36 *C37 H7Y 1.1136 108.40 -116.03 109.71 1.1109 +IC C36 C37 C38 C39 1.5380 113.78 63.43 114.72 1.5407 +IC C39 C37 *C38 H8X 1.5407 114.72 -122.16 108.70 1.1128 +IC H8X C37 *C38 H8Y 1.1128 108.70 -116.71 108.42 1.1134 +IC C37 C38 C39 C310 1.5391 114.72 57.40 113.74 1.5377 +IC C310 C38 *C39 H9X 1.5377 113.74 121.23 108.61 1.1128 +IC H9X C38 *C39 H9Y 1.1128 108.61 116.24 109.15 1.1087 +IC C38 C39 C310 C311 1.5407 113.74 177.22 114.38 1.5396 +IC C311 C39 *C31 H10X 6.7302 21.15 -51.66 12.25 5.4275 +IC H10X C39 *C31 H10Y 5.4275 12.25 -2.84 17.29 7.1341 +IC C39 C310 C311 C312 1.5377 114.38 98.32 114.24 1.5401 +IC C312 C310 *C31 H11X 5.7098 23.45 8.45 15.08 7.6585 +IC H11X C310 *C31 H11Y 7.6585 15.08 -47.85 17.43 7.1025 +IC C310 C311 C312 C313 1.5396 114.24 -72.50 116.35 1.5390 +IC C313 C311 *C31 H12X 5.6215 22.21 -78.42 9.29 4.7736 +IC H12X C311 *C31 H12Y 4.7736 9.29 19.65 18.78 6.2615 +IC C311 C312 C313 C314 1.5401 116.35 -73.79 114.08 1.5401 +IC C314 C312 *C31 H13X 7.0335 20.16 38.94 22.48 5.4367 +IC H13X C312 *C31 H13Y 5.4367 22.48 -52.01 21.71 4.9428 +IC C312 C313 C314 C315 1.5390 114.08 98.09 114.78 1.5367 +IC C315 C313 *C31 H14X 8.0336 8.09 -74.65 14.63 7.0784 +IC H14X C313 *C31 H14Y 7.0784 14.63 -65.72 8.61 7.5607 +IC C313 C314 C315 C316 1.5401 114.78 70.46 113.76 1.5324 +IC C316 C314 *C31 H15X 7.9760 18.37 14.50 5.89 9.0340 +IC H15X C314 *C31 H15Y 9.0340 5.89 40.94 14.15 8.1542 +IC C314 C315 C316 H16X 1.5367 113.76 178.55 110.62 1.1105 +IC H16X C315 *C31 H16Y 8.9048 13.62 -43.76 15.54 8.1029 +IC H16X C315 *C31 H16Z 8.9048 13.62 0.25 15.11 7.1178 + +RESI DSPC 0.00 ! 2,3 distearoyl-D-glycero-1-Phosphatidylcholine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - N(CH3)3 +! +! Polar Head and glycerol backbone +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C13 CTL5 -0.35 ! H15A-C15-H15C +ATOM H13A HL 0.25 ! | +ATOM H13B HL 0.25 ! H13B | H14A +ATOM H13C HL 0.25 ! | | | +ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) +ATOM H14A HL 0.25 ! | | | +ATOM H14B HL 0.25 ! H13C | H14C +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! | alpha6 +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +ATOM C12 CTL2 -0.10 ! H12A--C12---H12B +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! | +GROUP ! alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S +ATOM H16S HAL2 0.09 ! | | +GROUP ! +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S +ATOM H17S HAL2 0.09 ! | | +GROUP ! +ATOM C218 CTL3 -0.27 ! | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 N C12 C11 1.4955 110.70 -56.80 116.85 1.5412 +IC C13 C12 *N C14 1.4955 110.70 -122.78 109.57 1.4976 +IC C13 C12 *N C15 1.4955 110.70 119.79 108.07 1.5033 +IC C12 N C13 H13A 1.5226 110.70 58.81 109.31 1.0869 +IC H13A N *C13 H13B 1.0869 109.31 -118.98 111.34 1.0812 +IC H13A N *C13 H13C 1.0869 109.31 118.94 111.15 1.0812 +IC C12 N C14 H14A 1.5226 109.57 61.55 111.51 1.0812 +IC H14A N *C14 H14B 1.0812 111.51 -119.73 109.64 1.0879 +IC H14A N *C14 H14C 1.0812 111.51 121.59 110.93 1.0818 +IC C12 N C15 H15A 1.5226 108.07 -179.78 113.90 1.0739 +IC H15A N *C15 H15B 1.0739 113.90 -123.64 110.27 1.0942 +IC H15A N *C15 H15C 1.0739 113.90 123.94 111.08 1.0953 +IC C11 N *C12 H12A 1.5412 116.85 -117.44 108.15 1.0975 +IC H12A N *C12 H12B 1.0975 108.15 -116.18 111.87 1.0788 +IC N C12 C11 O12 1.5226 116.85 -127.15 108.28 1.4233 +IC O12 C12 *C11 H11A 1.4233 108.28 -118.23 109.14 1.1127 +IC H11A C12 *C11 H11B 1.1127 109.14 -118.67 113.18 1.1138 +IC C12 C11 O12 P 1.5412 108.28 68.39 118.29 1.5879 +IC C11 O12 P O11 1.4233 118.29 167.38 103.42 1.5759 +IC O11 O12 *P O13 1.5759 103.42 -118.26 108.05 1.4788 +IC O11 O12 *P O14 1.5759 103.42 116.47 106.46 1.4811 +IC O12 P O11 C1 1.5879 103.42 52.34 120.65 1.4314 +IC P O11 C1 C2 1.5759 120.65 108.46 110.89 1.5522 +IC C2 O11 *C1 HA 1.5522 110.89 -124.25 114.00 1.1163 +IC HA O11 *C1 HB 1.1163 114.00 -118.44 107.67 1.1130 +IC O11 C1 C2 C3 1.4314 110.89 35.51 110.44 1.5598 +IC C3 C1 *C2 O21 1.5598 110.44 120.20 109.63 1.4412 +IC C3 C1 *C2 HS 1.5598 110.44 -117.26 109.38 1.1161 +IC C1 C2 O21 C21 1.5522 109.63 73.45 114.76 1.3198 +IC C2 O21 C21 C22 1.4412 114.76 -174.95 108.98 1.5271 +IC C22 O21 *C21 O22 1.5271 108.98 -179.21 126.54 1.2165 +IC O21 C21 C22 C23 1.3198 108.98 69.17 112.12 1.5454 +IC C23 C21 *C22 H2R 1.5454 112.12 -120.86 107.49 1.1097 +IC H2R C21 *C22 H2S 1.1097 107.49 -117.26 107.96 1.1085 +IC C1 C2 C3 O31 1.5522 110.44 158.49 113.28 1.4449 +IC O31 C2 *C3 HX 1.4449 113.28 -118.50 106.51 1.1127 +IC HX C2 *C3 HY 1.1127 106.51 -115.10 109.35 1.1145 +IC C2 C3 O31 C31 1.5598 113.28 76.61 115.36 1.3217 +IC C3 O31 C31 C32 1.4449 115.36 -172.28 108.03 1.5292 +IC C32 O31 *C31 O32 1.5292 108.03 178.61 126.37 1.2165 +IC O31 C31 C32 C33 1.3217 108.03 -171.00 113.43 1.5450 +IC C33 C31 *C32 H2X 1.5450 113.43 122.58 108.40 1.1090 +IC H2X C31 *C32 H2Y 1.1090 108.40 116.71 106.78 1.1104 +IC C21 C22 C23 C24 1.5271 112.12 69.99 112.82 1.5359 +IC C24 C22 *C23 H3R 1.5359 112.82 119.77 107.99 1.1130 +IC H3R C22 *C23 H3S 1.1130 107.99 116.99 110.26 1.1137 +IC C22 C23 C24 C25 1.5454 112.82 -176.22 114.43 1.5405 +IC C25 C23 *C24 H4R 1.5405 114.43 -122.37 109.02 1.1132 +IC H4R C23 *C24 H4S 1.1132 109.02 -116.84 108.99 1.1144 +IC C23 C24 C25 C26 1.5359 114.43 -62.74 114.59 1.5386 +IC C26 C24 *C25 H5R 1.5386 114.59 -119.80 107.07 1.1148 +IC H5R C24 *C25 H5S 1.1148 107.07 -116.11 110.00 1.1120 +IC C24 C25 C26 C27 1.5405 114.59 95.68 113.38 1.5385 +IC C27 C25 *C26 H6R 1.5385 113.38 -124.77 109.24 1.1094 +IC H6R C25 *C26 H6S 1.1094 109.24 -116.24 108.54 1.1145 +IC C25 C26 C27 C28 1.5386 113.38 -174.63 114.01 1.5386 +IC C28 C26 *C27 H7R 1.5386 114.01 -120.04 107.07 1.1147 +IC H7R C26 *C27 H7S 1.1147 107.07 -116.29 110.97 1.1103 +IC C26 C27 C28 C29 1.5385 114.01 96.11 114.10 1.5403 +IC C29 C27 *C28 H8R 1.5403 114.10 -125.01 110.20 1.1112 +IC H8R C27 *C28 H8S 1.1112 110.20 -116.63 107.50 1.1156 +IC C27 C28 C29 C210 1.5386 114.10 -70.59 114.34 1.5367 +IC C210 C28 *C29 H9R 1.5367 114.34 123.15 108.85 1.1111 +IC H9R C28 *C29 H9S 1.1111 108.85 116.35 108.32 1.1138 +IC C28 C29 C210 C211 1.5403 114.34 -176.59 113.89 1.5391 +IC C211 C29 *C21 H10R 7.1231 20.94 42.49 14.87 5.5936 +IC H10R C29 *C21 H10S 5.5936 14.87 10.84 17.04 7.3386 +IC C29 C210 C211 C212 1.5367 113.89 -98.43 114.36 1.5411 +IC C212 C210 *C21 H11R 6.2296 22.93 34.20 15.26 7.6660 +IC H11R C210 *C21 H11S 7.6660 15.26 -53.30 13.69 7.9695 +IC C210 C211 C212 C213 1.5391 114.36 67.22 115.66 1.5396 +IC C213 C211 *C21 H12R 5.7976 20.12 51.93 17.64 6.9765 +IC H12R C211 *C21 H12S 6.9765 17.64 28.99 12.82 5.4620 +IC C211 C212 C213 C214 1.5411 115.66 59.27 115.02 1.5394 +IC C214 C212 *C21 H13R 7.1149 21.13 35.81 19.89 5.4204 +IC H13R C212 *C21 H13S 5.4204 19.89 -60.20 19.14 5.1386 +IC C212 C213 C214 C215 1.5396 115.02 55.26 113.95 1.5372 +IC C215 C213 *C21 H14R 8.2302 7.12 -58.84 15.96 7.0385 +IC H14R C213 *C21 H14S 7.0385 15.96 -56.69 10.60 7.5967 +IC C213 C214 C215 C216 1.5394 113.95 168.57 113.50 1.5392 +IC C216 C214 *C21 H15R 9.4760 7.13 34.44 15.27 7.9557 +IC H15R C214 *C21 H15S 7.9557 15.27 48.78 11.46 8.6265 +IC C214 C215 C216 C217 1.5372 113.50 58.84 114.80 1.5388 +IC C217 C215 *C21 H16R 10.1942 10.61 97.74 4.71 10.2620 +IC H16R C215 *C21 H16S 10.2620 4.71 -36.58 12.30 9.3186 +IC C215 C216 C217 C218 1.5392 114.80 58.51 114.57 1.5326 +IC C218 C216 *C21 H17R 10.7326 12.86 60.03 7.85 11.1201 +IC H17R C216 *C21 H17S 11.1201 7.85 -11.50 13.03 9.6379 +IC C216 C217 C218 H18R 1.5388 114.57 176.51 110.53 1.1110 +IC H18R C217 *C21 H18S 11.4218 9.61 -56.04 9.75 11.3848 +IC H18R C217 *C21 H18T 11.4218 9.61 -27.02 12.39 9.9809 +IC C31 C32 C33 C34 1.5292 113.43 -170.28 111.21 1.5332 +IC C34 C32 *C33 H3X 1.5332 111.21 120.10 110.03 1.1147 +IC H3X C32 *C33 H3Y 1.1147 110.03 118.23 109.81 1.1132 +IC C32 C33 C34 C35 1.5450 111.21 -176.05 113.54 1.5351 +IC C35 C33 *C34 H4X 1.5351 113.54 -121.74 108.36 1.1123 +IC H4X C33 *C34 H4Y 1.1123 108.36 -116.85 109.27 1.1133 +IC C33 C34 C35 C36 1.5332 113.54 -173.08 112.41 1.5369 +IC C36 C34 *C35 H5X 1.5369 112.41 -120.59 108.12 1.1137 +IC H5X C34 *C35 H5Y 1.1137 108.12 -117.34 110.07 1.1123 +IC C34 C35 C36 C37 1.5351 112.41 79.92 112.93 1.5377 +IC C37 C35 *C36 H6X 1.5377 112.93 -122.78 108.85 1.1112 +IC H6X C35 *C36 H6Y 1.1112 108.85 -117.00 109.19 1.1136 +IC C35 C36 C37 C38 1.5369 112.93 -171.43 113.51 1.5370 +IC C38 C36 *C37 H7X 1.5370 113.51 123.17 110.47 1.1090 +IC H7X C36 *C37 H7Y 1.1090 110.47 116.35 107.70 1.1141 +IC C36 C37 C38 C39 1.5377 113.51 74.76 115.02 1.5420 +IC C39 C37 *C38 H8X 1.5420 115.02 -122.14 108.20 1.1135 +IC H8X C37 *C38 H8Y 1.1135 108.20 -116.32 108.91 1.1135 +IC C37 C38 C39 C310 1.5370 115.02 72.40 114.50 1.5419 +IC C310 C38 *C39 H9X 1.5419 114.50 118.03 106.48 1.1158 +IC H9X C38 *C39 H9Y 1.1158 106.48 115.69 110.84 1.1079 +IC C38 C39 C310 C311 1.5420 114.50 -99.06 115.90 1.5416 +IC C311 C39 *C31 H10X 6.8537 16.35 -47.51 15.02 8.2809 +IC H10X C39 *C31 H10Y 8.2809 15.02 45.06 13.76 8.9732 +IC C39 C310 C311 C312 1.5419 115.90 -66.87 114.14 1.5385 +IC C312 C310 *C31 H11X 6.9998 17.92 -66.08 14.32 7.0432 +IC H11X C310 *C31 H11Y 7.0432 14.32 9.50 2.06 5.9099 +IC C310 C311 C312 C313 1.5416 114.14 108.65 113.68 1.5372 +IC C313 C311 *C31 H12X 6.1447 21.99 -11.70 13.99 8.0543 +IC H12X C311 *C31 H12Y 8.0543 13.99 -38.85 17.95 7.0221 +IC C311 C312 C313 C314 1.5385 113.68 -177.98 113.55 1.5390 +IC C314 C312 *C31 H13X 6.8448 21.39 56.07 17.96 6.2856 +IC H13X C312 *C31 H13Y 6.2856 17.96 -47.40 9.31 5.0804 +IC C312 C313 C314 C315 1.5372 113.55 98.22 114.39 1.5413 +IC C315 C313 *C31 H14X 7.9680 15.09 -29.43 20.13 6.2085 +IC H14X C313 *C31 H14Y 6.2085 20.13 -34.32 15.21 7.4001 +IC C313 C314 C315 C316 1.5390 114.39 -61.32 115.57 1.5384 +IC C316 C314 *C31 H15X 9.0929 9.58 -86.80 10.31 8.5276 +IC H15X C314 *C31 H15Y 8.5276 10.31 43.88 15.99 7.6401 +IC C314 C315 C316 C317 1.5413 115.57 -64.76 113.97 1.5352 +IC C317 C315 *C31 H16X 9.9401 10.70 -53.64 13.82 8.7951 +IC H16X C315 *C31 H16Y 8.7951 13.82 -34.11 6.99 9.8471 +IC C315 C316 C317 C318 1.5384 113.97 179.24 112.97 1.5312 +IC C318 C316 *C31 H17X 11.1416 8.71 70.01 10.20 10.4005 +IC H17X C316 *C31 H17Y 10.4005 10.20 -40.43 13.37 9.3984 +IC C316 C317 C318 H18X 1.5352 112.97 -179.62 110.67 1.1109 +IC H18X C317 *C31 H18Y 11.8049 6.04 -45.75 10.81 10.8979 +IC H18X C317 *C31 H18Z 11.8049 6.04 -92.16 6.14 11.7909 + +RESI DSPE 0.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylethanolamine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL2 0.13 ! | +ATOM H12A HAL2 0.09 ! H12A--C12---H12B +ATOM H12B HAL2 0.09 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S +ATOM H16S HAL2 0.09 ! | | +GROUP ! +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S +ATOM H17S HAL2 0.09 ! | | +GROUP ! +ATOM C218 CTL3 -0.27 ! | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.5054 110.81 -64.44 110.62 1.4250 +IC HN1 C12 *N HN2 1.0639 106.37 113.30 110.46 1.0532 +IC HN1 C12 *N HN3 1.0639 106.37 -119.69 114.82 1.0325 +IC HN1 N C12 C11 1.0639 106.37 7.83 110.81 1.5396 +IC C11 N *C12 H12A 1.5396 110.81 122.06 108.20 1.1072 +IC H12A N *C12 H12B 1.1072 108.20 118.24 107.69 1.1119 +IC O12 C12 *C11 H11A 1.4250 110.62 -117.83 107.89 1.1149 +IC H11A C12 *C11 H11B 1.1149 107.89 -116.49 111.07 1.1174 +IC C12 C11 O12 P 1.5396 110.62 99.60 122.72 1.5835 +IC C11 O12 P O11 1.4250 122.72 -154.10 101.81 1.5812 +IC O11 O12 *P O13 1.5812 101.81 -118.50 109.49 1.4707 +IC O11 O12 *P O14 1.5812 101.81 113.02 104.96 1.4818 +IC O12 P O11 C1 1.5835 101.81 -19.40 121.73 1.4292 +IC P O11 C1 C2 1.5812 121.73 92.19 111.43 1.5499 +IC C2 O11 *C1 HA 1.5499 111.43 -124.00 112.69 1.1159 +IC HA O11 *C1 HB 1.1159 112.69 -117.54 108.40 1.1129 +IC O11 C1 C2 C3 1.4292 111.43 52.07 110.92 1.5571 +IC C3 C1 *C2 O21 1.5571 110.92 120.79 107.73 1.4415 +IC C3 C1 *C2 HS 1.5571 110.92 -116.43 107.80 1.1144 +IC C1 C2 O21 C21 1.5499 107.73 97.93 114.67 1.3257 +IC C2 O21 C21 C22 1.4415 114.67 -161.60 110.82 1.5355 +IC C22 O21 *C21 O22 1.5355 110.82 178.51 125.51 1.2182 +IC O21 C21 C22 C23 1.3257 110.82 2.52 115.63 1.5494 +IC C23 C21 *C22 H2R 1.5494 115.63 -123.54 107.99 1.1083 +IC H2R C21 *C22 H2S 1.1083 107.99 -115.52 106.07 1.1104 +IC C1 C2 C3 O31 1.5499 110.92 -179.89 113.29 1.4461 +IC O31 C2 *C3 HX 1.4461 113.29 -119.86 107.00 1.1130 +IC HX C2 *C3 HY 1.1130 107.00 -115.09 109.03 1.1146 +IC C2 C3 O31 C31 1.5571 113.29 78.32 116.32 1.3191 +IC C3 O31 C31 C32 1.4461 116.32 178.69 109.23 1.5253 +IC C32 O31 *C31 O32 1.5253 109.23 -179.86 126.12 1.2226 +IC O31 C31 C32 C33 1.3191 109.23 -176.72 112.67 1.5444 +IC C33 C31 *C32 H2X 1.5444 112.67 120.67 108.11 1.1095 +IC H2X C31 *C32 H2Y 1.1095 108.11 117.33 108.00 1.1097 +IC C21 C22 C23 C24 1.5355 115.63 167.97 112.07 1.5370 +IC C24 C22 *C23 H3R 1.5370 112.07 -120.30 110.30 1.1144 +IC H3R C22 *C23 H3S 1.1144 110.30 -118.02 109.32 1.1117 +IC C22 C23 C24 C25 1.5494 112.07 172.79 113.43 1.5399 +IC C25 C23 *C24 H4R 1.5399 113.43 -122.81 109.71 1.1124 +IC H4R C23 *C24 H4S 1.1124 109.71 -116.61 108.00 1.1147 +IC C23 C24 C25 C26 1.5370 113.43 -105.08 114.10 1.5399 +IC C26 C24 *C25 H5R 1.5399 114.10 -119.16 108.33 1.1146 +IC H5R C24 *C25 H5S 1.1146 108.33 -116.56 109.85 1.1116 +IC C24 C25 C26 C27 1.5399 114.10 61.38 114.78 1.5373 +IC C27 C25 *C26 H6R 1.5373 114.78 -121.11 107.98 1.1143 +IC H6R C25 *C26 H6S 1.1143 107.98 -116.46 109.04 1.1134 +IC C25 C26 C27 C28 1.5399 114.78 69.30 113.73 1.5377 +IC C28 C26 *C27 H7R 1.5377 113.73 -123.44 109.11 1.1107 +IC H7R C26 *C27 H7S 1.1107 109.11 -116.43 108.46 1.1138 +IC C26 C27 C28 C29 1.5373 113.73 -176.54 113.06 1.5388 +IC C29 C27 *C28 H8R 1.5388 113.06 -120.36 108.08 1.1137 +IC H8R C27 *C28 H8S 1.1137 108.08 -116.82 110.24 1.1102 +IC C27 C28 C29 C210 1.5377 113.06 75.17 113.98 1.5401 +IC C210 C28 *C29 H9R 1.5401 113.98 121.85 109.12 1.1119 +IC H9R C28 *C29 H9S 1.1119 109.12 116.41 108.30 1.1130 +IC C28 C29 C210 C211 1.5388 113.98 74.22 114.07 1.5396 +IC C211 C29 *C21 H10R 4.4594 22.26 106.42 13.19 4.2538 +IC H10R C29 *C21 H10S 4.2538 13.19 -44.65 20.92 5.5377 +IC C29 C210 C211 C212 1.5401 114.07 74.48 114.17 1.5394 +IC C212 C210 *C21 H11R 5.7370 26.71 -43.94 26.06 4.3337 +IC H11R C210 *C21 H11S 4.3337 26.06 58.74 23.68 3.6429 +IC C210 C211 C212 C213 1.5396 114.17 75.53 113.57 1.5391 +IC C213 C211 *C21 H12R 6.2281 20.46 -69.22 4.30 6.6025 +IC H12R C211 *C21 H12S 6.6025 4.30 6.63 19.11 5.8129 +IC C211 C212 C213 C214 1.5394 113.57 -128.33 114.27 1.5368 +IC C214 C212 *C21 H13R 7.6797 14.74 -45.98 19.75 6.3480 +IC H13R C212 *C21 H13S 6.3480 19.75 45.32 22.01 5.6795 +IC C212 C213 C214 C215 1.5391 114.27 72.46 113.01 1.5349 +IC C215 C213 *C21 H14R 7.9882 15.16 80.67 5.40 8.2965 +IC H14R C213 *C21 H14S 8.2965 5.40 -157.79 7.33 8.1934 +IC C213 C214 C215 C216 1.5368 113.01 -179.87 113.02 1.5353 +IC C216 C214 *C21 H15R 9.5153 11.99 27.19 16.25 7.6796 +IC H15R C214 *C21 H15S 7.6796 16.25 -49.60 16.28 7.5984 +IC C214 C215 C216 C217 1.5349 113.02 -170.82 113.33 1.5367 +IC C217 C215 *C21 H16R 10.0979 9.33 -107.29 5.81 9.9636 +IC H16R C215 *C21 H16S 9.9636 5.81 -138.71 5.22 9.9997 +IC C215 C216 C217 C218 1.5353 113.33 -58.20 114.49 1.5322 +IC C218 C216 *C21 H17R 9.8608 15.17 -28.86 7.53 11.2017 +IC H17R C216 *C21 H17S 11.2017 7.53 -24.53 12.65 9.8767 +IC C216 C217 C218 H18R 1.5367 114.49 -55.85 110.42 1.1111 +IC H18R C217 *C21 H18S 10.2135 12.33 -34.25 10.81 8.8234 +IC H18R C217 *C21 H18T 10.2135 12.33 -47.94 11.88 10.5572 +IC C31 C32 C33 C34 1.5253 112.67 -178.48 111.44 1.5322 +IC C34 C32 *C33 H3X 1.5322 111.44 121.03 110.47 1.1134 +IC H3X C32 *C33 H3Y 1.1134 110.47 118.71 109.62 1.1142 +IC C32 C33 C34 C35 1.5444 111.44 -173.46 112.99 1.5348 +IC C35 C33 *C34 H4X 1.5348 112.99 120.79 108.93 1.1139 +IC H4X C33 *C34 H4Y 1.1139 108.93 116.97 109.06 1.1123 +IC C33 C34 C35 C36 1.5322 112.99 178.22 112.64 1.5365 +IC C36 C34 *C35 H5X 1.5365 112.64 -119.93 108.26 1.1143 +IC H5X C34 *C35 H5Y 1.1143 108.26 -117.45 109.95 1.1120 +IC C34 C35 C36 C37 1.5348 112.64 74.92 113.45 1.5375 +IC C37 C35 *C36 H6X 1.5375 113.45 -122.56 108.47 1.1122 +IC H6X C35 *C36 H6Y 1.1122 108.47 -116.76 109.02 1.1136 +IC C35 C36 C37 C38 1.5365 113.45 -177.36 113.46 1.5382 +IC C38 C36 *C37 H7X 1.5382 113.46 -120.61 108.32 1.1139 +IC H7X C36 *C37 H7Y 1.1139 108.32 -116.77 110.33 1.1104 +IC C36 C37 C38 C39 1.5375 113.46 64.37 115.50 1.5424 +IC C39 C37 *C38 H8X 1.5424 115.50 -121.64 108.27 1.1140 +IC H8X C37 *C38 H8Y 1.1140 108.27 -116.31 108.66 1.1135 +IC C37 C38 C39 C310 1.5382 115.50 66.64 114.85 1.5410 +IC C310 C38 *C39 H9X 1.5410 114.85 118.23 106.45 1.1160 +IC H9X C38 *C39 H9Y 1.1160 106.45 115.42 110.46 1.1067 +IC C38 C39 C310 C311 1.5424 114.85 -91.56 116.18 1.5425 +IC C311 C39 *C31 H10X 7.0195 15.23 -4.13 13.61 9.1635 +IC H10X C39 *C31 H10Y 9.1635 13.61 -45.02 14.48 8.4446 +IC C39 C310 C311 C312 1.5410 116.18 -85.92 114.95 1.5399 +IC C312 C310 *C31 H11X 7.3490 17.83 -65.53 12.68 6.9645 +IC H11X C310 *C31 H11Y 6.9645 12.68 105.60 3.24 6.1273 +IC C310 C311 C312 C313 1.5425 114.95 88.99 114.30 1.5368 +IC C313 C311 *C31 H12X 7.2426 20.81 -38.79 12.35 8.4338 +IC H12X C311 *C31 H12Y 8.4338 12.35 -14.41 17.84 6.8711 +IC C311 C312 C313 C314 1.5399 114.30 176.73 113.77 1.5393 +IC C314 C312 *C31 H13X 7.9271 18.93 53.51 15.83 7.9221 +IC H13X C312 *C31 H13Y 7.9221 15.83 -17.45 15.76 6.2293 +IC C312 C313 C314 C315 1.5368 113.77 59.84 114.72 1.5395 +IC C315 C313 *C31 H14X 9.3787 10.23 48.91 15.10 8.0559 +IC H14X C313 *C31 H14Y 8.0559 15.10 -46.05 16.94 7.4445 +IC C313 C314 C315 C316 1.5393 114.72 57.27 113.80 1.5367 +IC C316 C314 *C31 H15X 10.2882 6.55 161.84 5.73 9.9046 +IC H15X C314 *C31 H15Y 9.9046 5.73 -75.46 10.14 9.4781 +IC C314 C315 C316 C317 1.5395 113.80 175.39 112.74 1.5342 +IC C317 C315 *C31 H16X 11.7389 5.37 3.80 12.32 10.0232 +IC H16X C315 *C31 H16Y 10.0232 12.32 -49.95 11.40 10.3282 +IC C315 C316 C317 C318 1.5367 112.74 179.25 113.28 1.5311 +IC C318 C316 *C31 H17X 12.7409 3.67 176.00 5.93 12.1219 +IC H17X C316 *C31 H17Y 12.1219 5.93 -75.11 7.81 11.8473 +IC C316 C317 C318 H18X 1.5342 113.28 -179.57 110.58 1.1113 +IC H18X C317 *C31 H18Y 13.7564 3.79 8.27 9.58 12.5526 +IC H18X C317 *C31 H18Z 13.7564 3.79 -43.55 8.87 12.8199 + +RESI DSPS -1.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylserine +! +! R1 - CH2 +! | (-) +! R2 - CH CO2 +! | (-) | (+) +! CH2 - PO4 - CH2 - CH - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! | +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 +ATOM H12A HBL 0.10 ! | +GROUP ! | O13A (-) +ATOM C13 CCL 0.34 ! | || +ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B +ATOM O13B OCL -0.67 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S +ATOM H16S HAL2 0.09 ! | | +GROUP ! +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S +ATOM H17S HAL2 0.09 ! | | +GROUP ! +ATOM C218 CTL3 -0.27 ! | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND O13B C13 C13 C12 +DOUBLE C13 O13A +BOND C12 H12A C12 C11 C1 O11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.4893 109.83 -66.57 111.42 1.4332 +IC N C12 C13 O13B 1.4893 108.59 176.32 118.00 1.2543 +IC HN1 C12 *N HN2 1.0292 111.80 118.90 102.00 1.0493 +IC HN1 C12 *N HN3 1.0292 111.80 -123.29 108.74 1.0598 +IC HN1 N C12 C11 1.0292 111.80 133.59 109.83 1.5583 +IC C11 N *C12 C13 1.5583 109.83 122.20 108.59 1.5426 +IC C13 N *C12 H12A 1.5426 108.59 117.46 109.23 1.0792 +IC O13B C12 *C13 O13A 1.2543 118.00 -178.62 118.11 1.2654 +IC O12 C12 *C11 H11A 1.4332 111.42 -118.35 107.45 1.1149 +IC H11A C12 *C11 H11B 1.1149 107.45 -115.46 110.35 1.1164 +IC C12 C11 O12 P 1.5583 111.42 98.57 122.48 1.5832 +IC C11 O12 P O11 1.4332 122.48 -156.29 101.34 1.5818 +IC O11 O12 *P O13 1.5818 101.34 -116.69 110.11 1.4732 +IC O11 O12 *P O14 1.5818 101.34 113.46 106.34 1.4824 +IC O12 P O11 C1 1.5832 101.34 -51.08 118.56 1.4295 +IC P O11 C1 C2 1.5818 118.56 177.64 110.16 1.5453 +IC C2 O11 *C1 HA 1.5453 110.16 -119.69 111.62 1.1160 +IC HA O11 *C1 HB 1.1160 111.62 -120.58 110.57 1.1155 +IC O11 C1 C2 C3 1.4295 110.16 55.31 110.66 1.5589 +IC C3 C1 *C2 O21 1.5589 110.66 121.77 106.57 1.4402 +IC C3 C1 *C2 HS 1.5589 110.66 -118.05 107.02 1.1162 +IC C1 C2 O21 C21 1.5453 106.57 150.42 116.02 1.3173 +IC C2 O21 C21 C22 1.4402 116.02 -171.16 109.55 1.5337 +IC C22 O21 *C21 O22 1.5337 109.55 175.84 126.68 1.2162 +IC O21 C21 C22 C23 1.3173 109.55 -40.36 115.70 1.5489 +IC C23 C21 *C22 H2R 1.5489 115.70 -123.33 107.45 1.1085 +IC H2R C21 *C22 H2S 1.1085 107.45 -115.61 106.22 1.1102 +IC C1 C2 C3 O31 1.5453 110.66 -178.43 112.93 1.4451 +IC O31 C2 *C3 HX 1.4451 112.93 -119.96 107.02 1.1122 +IC HX C2 *C3 HY 1.1122 107.02 -114.62 108.91 1.1153 +IC C2 C3 O31 C31 1.5589 112.93 81.92 114.63 1.3321 +IC C3 O31 C31 C32 1.4451 114.63 -172.95 108.55 1.5265 +IC C32 O31 *C31 O32 1.5265 108.55 -179.70 126.10 1.2161 +IC O31 C31 C32 C33 1.3321 108.55 -169.62 113.41 1.5450 +IC C33 C31 *C32 H2X 1.5450 113.41 122.60 108.22 1.1085 +IC H2X C31 *C32 H2Y 1.1085 108.22 116.86 106.89 1.1104 +IC C21 C22 C23 C24 1.5337 115.70 166.19 110.98 1.5367 +IC C24 C22 *C23 H3R 1.5367 110.98 -119.29 110.34 1.1145 +IC H3R C22 *C23 H3S 1.1145 110.34 -118.50 109.68 1.1106 +IC C22 C23 C24 C25 1.5489 110.98 177.85 114.55 1.5398 +IC C25 C23 *C24 H4R 1.5398 114.55 -123.69 109.53 1.1124 +IC H4R C23 *C24 H4S 1.1124 109.53 -115.99 107.45 1.1147 +IC C23 C24 C25 C26 1.5367 114.55 -107.75 113.11 1.5381 +IC C26 C24 *C25 H5R 1.5381 113.11 -118.26 107.52 1.1158 +IC H5R C24 *C25 H5S 1.1158 107.52 -116.99 110.66 1.1120 +IC C24 C25 C26 C27 1.5398 113.11 80.59 113.41 1.5344 +IC C27 C25 *C26 H6R 1.5344 113.41 -122.73 108.41 1.1113 +IC H6R C25 *C26 H6S 1.1113 108.41 -116.47 109.55 1.1128 +IC C25 C26 C27 C28 1.5381 113.41 -158.33 113.82 1.5394 +IC C28 C26 *C27 H7R 1.5394 113.82 -121.96 108.36 1.1132 +IC H7R C26 *C27 H7S 1.1132 108.36 -115.75 109.43 1.1092 +IC C26 C27 C28 C29 1.5344 113.82 69.51 114.89 1.5440 +IC C29 C27 *C28 H8R 1.5440 114.89 -122.86 109.02 1.1120 +IC H8R C27 *C28 H8S 1.1120 109.02 -116.01 108.15 1.1135 +IC C27 C28 C29 C210 1.5394 114.89 51.90 115.07 1.5416 +IC C210 C28 *C29 H9R 1.5416 115.07 121.50 108.12 1.1137 +IC H9R C28 *C29 H9S 1.1137 108.12 116.43 109.21 1.1127 +IC C28 C29 C210 C211 1.5440 115.07 53.04 113.37 1.5397 +IC C211 C29 *C21 H10R 5.7673 21.55 78.11 4.78 4.7086 +IC H10R C29 *C21 H10S 4.7086 4.78 -13.23 18.08 5.9943 +IC C29 C210 C211 C212 1.5416 113.37 178.61 114.23 1.5866 +IC C212 C210 *C21 H11R 5.0588 27.61 -18.10 16.56 6.8518 +IC H11R C210 *C21 H11S 6.8518 16.56 -36.31 21.84 5.7235 +IC C210 C211 C212 C213 1.5397 114.23 122.02 131.52 1.5934 +IC C213 C211 *C21 H12R 4.4877 29.63 3.88 17.69 5.9281 +IC H12R C211 *C21 H12S 5.9281 17.69 31.51 7.88 4.0846 +IC C211 C212 C213 C214 1.5866 131.52 -6.63 117.77 1.5445 +IC C214 C212 *C21 H13R 4.4367 32.02 48.17 24.48 5.3636 +IC H13R C212 *C21 H13S 5.3636 24.48 14.65 22.70 3.6579 +IC C212 C213 C214 C215 1.5934 117.77 65.51 117.48 1.5425 +IC C215 C213 *C21 H14R 5.8678 25.32 39.55 28.10 4.3791 +IC H14R C213 *C21 H14S 4.3791 28.10 -51.21 28.96 3.7604 +IC C213 C214 C215 C216 1.5445 117.48 49.82 115.65 1.5356 +IC C216 C214 *C21 H15R 7.0286 2.73 -121.88 15.53 6.0842 +IC H15R C214 *C21 H15S 6.0842 15.53 -67.80 14.55 6.1747 +IC C214 C215 C216 C217 1.5425 115.65 -176.51 111.52 1.5364 +IC C217 C215 *C21 H16R 8.3727 3.42 25.77 15.99 7.1004 +IC H16R C215 *C21 H16S 7.1004 15.99 -54.64 16.06 7.0896 +IC C215 C216 C217 C218 1.5356 111.52 175.21 114.00 1.5301 +IC C218 C216 *C21 H17R 9.5976 0.83 78.52 11.93 8.4792 +IC H17R C216 *C21 H17S 8.4792 11.93 62.62 11.40 8.5553 +IC C216 C217 C218 H18R 1.5364 114.00 -177.20 110.68 1.1112 +IC H18R C217 *C21 H18S 10.5203 2.48 11.05 11.36 9.6329 +IC H18R C217 *C21 H18T 10.5203 2.48 -46.76 10.76 9.7500 +IC C31 C32 C33 C34 1.5265 113.41 -178.31 110.43 1.5319 +IC C34 C32 *C33 H3X 1.5319 110.43 120.52 109.82 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.82 118.38 109.88 1.1135 +IC C32 C33 C34 C35 1.5450 110.43 -177.75 114.37 1.5349 +IC C35 C33 *C34 H4X 1.5349 114.37 -122.75 108.44 1.1128 +IC H4X C33 *C34 H4Y 1.1128 108.44 -116.39 108.05 1.1123 +IC C33 C34 C35 C36 1.5319 114.37 175.06 112.43 1.5394 +IC C36 C34 *C35 H5X 1.5394 112.43 -119.99 108.22 1.1143 +IC H5X C34 *C35 H5Y 1.1143 108.22 -117.36 109.81 1.1120 +IC C34 C35 C36 C37 1.5349 112.43 70.40 113.76 1.5387 +IC C37 C35 *C36 H6X 1.5387 113.76 -122.04 108.16 1.1115 +IC H6X C35 *C36 H6Y 1.1115 108.16 -116.63 109.20 1.1126 +IC C35 C36 C37 C38 1.5394 113.76 -172.58 113.92 1.5395 +IC C38 C36 *C37 H7X 1.5395 113.92 -121.21 108.03 1.1132 +IC H7X C36 *C37 H7Y 1.1132 108.03 -116.35 110.34 1.1098 +IC C36 C37 C38 C39 1.5387 113.92 66.63 115.49 1.5437 +IC C39 C37 *C38 H8X 1.5437 115.49 -122.24 108.31 1.1133 +IC H8X C37 *C38 H8Y 1.1133 108.31 -116.30 108.32 1.1142 +IC C37 C38 C39 C310 1.5395 115.49 63.09 114.80 1.5430 +IC C310 C38 *C39 H9X 1.5430 114.80 119.20 106.81 1.1149 +IC H9X C38 *C39 H9Y 1.1149 106.81 115.88 110.23 1.1109 +IC C38 C39 C310 C311 1.5437 114.80 -97.22 114.16 1.5393 +IC C311 C39 *C31 H10X 6.6715 14.51 -56.88 14.89 7.9593 +IC H10X C39 *C31 H10Y 7.9593 14.89 44.28 14.35 8.7846 +IC C39 C310 C311 C312 1.5430 114.16 -70.86 113.83 1.5380 +IC C312 C310 *C31 H11X 7.0785 18.66 -65.75 13.00 6.4770 +IC H11X C310 *C31 H11Y 6.4770 13.00 115.10 4.73 5.8493 +IC C310 C311 C312 C313 1.5393 113.83 136.63 112.63 1.5361 +IC C313 C311 *C31 H12X 6.1944 22.54 5.99 13.35 8.0241 +IC H12X C311 *C31 H12Y 8.0241 13.35 -48.85 16.60 7.4442 +IC C311 C312 C313 C314 1.5380 112.63 174.59 114.70 1.5377 +IC C314 C312 *C31 H13X 7.0177 21.15 53.80 17.07 6.1607 +IC H13X C312 *C31 H13Y 6.1607 17.07 -63.18 10.26 5.2003 +IC C312 C313 C314 C315 1.5361 114.70 57.88 114.33 1.5376 +IC C315 C313 *C31 H14X 8.4373 10.18 -6.61 19.01 6.6105 +IC H14X C313 *C31 H14Y 6.6105 19.01 -46.66 16.56 7.2074 +IC C313 C314 C315 C316 1.5377 114.33 -96.95 113.29 1.5381 +IC C316 C314 *C31 H15X 9.5006 4.63 -89.74 11.68 8.5155 +IC H15X C314 *C31 H15Y 8.5155 11.68 -68.78 8.43 8.8490 +IC C314 C315 C316 C317 1.5376 113.29 178.54 113.74 1.5364 +IC C317 C315 *C31 H16X 10.8975 4.54 5.72 12.92 9.3175 +IC H16X C315 *C31 H16Y 9.3175 12.92 51.98 11.50 9.6267 +IC C315 C316 C317 C318 1.5381 113.74 -66.93 114.18 1.5322 +IC C318 C316 *C31 H17X 11.1830 10.86 -72.50 7.43 11.2104 +IC H17X C316 *C31 H17Y 11.2104 7.43 149.41 1.48 11.6438 +IC C316 C317 C318 H18X 1.5364 114.18 -176.65 110.61 1.1110 +IC H18X C317 *C31 H18Y 12.2679 8.45 34.05 11.41 11.0240 +IC H18X C317 *C31 H18Z 12.2679 8.45 -14.05 11.59 10.6507 + +RESI DSPA -1.00 ! 2,3-distearoyl--D-glycero-1-Phosphatidic acid +! +! R1 - CH2 +! | +! R2 - CH +! | (-) +! CH2 - PO4 - H +! +! Polar Head and glycerol backbone +GROUP ! H12 + ! | +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.82 ! \ / alpha3 +ATOM O14 O2L -0.82 ! P (+) +ATOM O12 OHL -0.68 ! / \ alpha2 +ATOM H12 HOL 0.34 ! (-) O14 O11 +ATOM O11 OSLP -0.62 ! | +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S +ATOM H16S HAL2 0.09 ! | | +GROUP ! +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S +ATOM H17S HAL2 0.09 ! | | +GROUP ! +ATOM C218 CTL3 -0.27 ! | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND O12 P P O11 P O13 P O14 +BOND O12 H12 O11 C1 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC O11 P O12 H12 1.5797 106.19 -174.43 105.34 0.9597 +IC O12 O11 *P O13 1.5645 106.19 112.41 111.47 1.4708 +IC O12 O11 *P O14 1.5645 106.19 -112.06 111.74 1.4720 +IC O12 P O11 C1 1.5645 106.19 -73.73 119.29 1.4309 +IC P O11 C1 C2 1.5797 119.29 -163.52 110.54 1.5550 +IC C2 O11 *C1 HA 1.5550 110.54 -121.71 110.85 1.1135 +IC HA O11 *C1 HB 1.1135 110.85 -120.19 110.56 1.1179 +IC O11 C1 C2 C3 1.4309 110.54 30.10 110.38 1.5588 +IC C3 C1 *C2 O21 1.5588 110.38 120.44 109.26 1.4433 +IC C3 C1 *C2 HS 1.5588 110.38 -117.04 108.90 1.1156 +IC C1 C2 O21 C21 1.5550 109.26 70.02 113.24 1.3201 +IC C2 O21 C21 C22 1.4433 113.24 -160.90 109.65 1.5271 +IC C22 O21 *C21 O22 1.5271 109.65 179.14 126.45 1.2176 +IC O21 C21 C22 C23 1.3201 109.65 58.21 112.49 1.5469 +IC C23 C21 *C22 H2R 1.5469 112.49 -122.89 108.71 1.1070 +IC H2R C21 *C22 H2S 1.1070 108.71 -117.07 106.43 1.1101 +IC C1 C2 C3 O31 1.5550 110.38 173.23 114.24 1.4483 +IC O31 C2 *C3 HX 1.4483 114.24 -119.90 106.40 1.1131 +IC HX C2 *C3 HY 1.1131 106.40 -114.40 108.90 1.1153 +IC C2 C3 O31 C31 1.5588 114.24 79.01 114.95 1.3247 +IC C3 O31 C31 C32 1.4483 114.95 171.52 108.44 1.5301 +IC C32 O31 *C31 O32 1.5301 108.44 -177.69 126.56 1.2146 +IC O31 C31 C32 C33 1.3247 108.44 176.71 113.03 1.5469 +IC C33 C31 *C32 H2X 1.5469 113.03 120.38 106.81 1.1102 +IC H2X C31 *C32 H2Y 1.1102 106.81 116.90 108.49 1.1084 +IC C21 C22 C23 C24 1.5271 112.49 164.67 111.95 1.5352 +IC C24 C22 *C23 H3R 1.5352 111.95 122.59 109.31 1.1129 +IC H3R C22 *C23 H3S 1.1129 109.31 117.45 110.08 1.1159 +IC C22 C23 C24 C25 1.5469 111.95 172.97 113.75 1.5391 +IC C25 C23 *C24 H4R 1.5391 113.75 -122.90 109.75 1.1116 +IC H4R C23 *C24 H4S 1.1116 109.75 -116.47 107.71 1.1141 +IC C23 C24 C25 C26 1.5352 113.75 -106.03 113.30 1.5384 +IC C26 C24 *C25 H5R 1.5384 113.30 -119.17 108.03 1.1144 +IC H5R C24 *C25 H5S 1.1144 108.03 -116.83 110.12 1.1126 +IC C24 C25 C26 C27 1.5391 113.30 72.13 113.44 1.5358 +IC C27 C25 *C26 H6R 1.5358 113.44 -122.40 108.19 1.1118 +IC H6R C25 *C26 H6S 1.1118 108.19 -116.74 109.22 1.1131 +IC C25 C26 C27 C28 1.5384 113.44 -170.55 113.87 1.5387 +IC C28 C26 *C27 H7R 1.5387 113.87 122.06 109.68 1.1107 +IC H7R C26 *C27 H7S 1.1107 109.68 116.15 108.48 1.1137 +IC C26 C27 C28 C29 1.5358 113.87 64.07 114.80 1.5443 +IC C29 C27 *C28 H8R 1.5443 114.80 -122.62 109.09 1.1125 +IC H8R C27 *C28 H8S 1.1125 109.09 -116.13 108.08 1.1138 +IC C27 C28 C29 C210 1.5387 114.80 48.45 116.66 1.5478 +IC C210 C28 *C29 H9R 1.5478 116.66 123.25 108.70 1.1122 +IC H9R C28 *C29 H9S 1.1122 108.70 115.69 107.76 1.1136 +IC C28 C29 C210 C211 1.5443 116.66 67.81 115.63 1.5897 +IC C211 C29 *C21 H10R 6.2419 20.94 73.41 9.77 5.3549 +IC H10R C29 *C21 H10S 5.3549 9.77 -15.73 17.13 6.9218 +IC C29 C210 C211 C212 1.5478 115.63 -121.19 128.44 1.5929 +IC C212 C210 *C21 H11R 5.2086 26.76 38.87 16.82 5.9507 +IC H11R C210 *C21 H11S 5.9507 16.82 -76.03 16.59 5.9467 +IC C210 C211 C212 C213 1.5897 128.44 116.88 115.59 1.5460 +IC C213 C211 *C21 H12R 5.6140 25.18 58.38 20.70 5.5387 +IC H12R C211 *C21 H12S 5.5387 20.70 -23.71 8.19 4.1444 +IC C211 C212 C213 C214 1.5929 115.59 59.27 116.27 1.5932 +IC C214 C212 *C21 H13R 7.1806 16.87 12.79 24.10 5.1670 +IC H13R C212 *C21 H13S 5.1670 24.10 -47.73 23.38 5.4912 +IC C212 C213 C214 C215 1.5460 116.27 -11.59 131.59 1.5907 +IC C215 C213 *C21 H14R 8.3796 7.41 96.21 6.34 7.2569 +IC H14R C213 *C21 H14S 7.2569 6.34 -148.46 11.05 6.9654 +IC C213 C214 C215 C216 1.5932 131.59 -120.65 114.14 1.5448 +IC C216 C214 *C21 H15R 9.5243 8.30 -91.04 9.60 8.9278 +IC H15R C214 *C21 H15S 8.9278 9.60 45.04 15.22 8.1472 +IC C214 C215 C216 C217 1.5907 114.14 85.86 115.64 1.5401 +IC C217 C215 *C21 H16R 9.5729 14.90 4.74 3.69 10.4656 +IC H16R C215 *C21 H16S 10.4656 3.69 53.52 10.95 9.7008 +IC C215 C216 C217 C218 1.5448 115.64 65.88 114.51 1.5325 +IC C218 C216 *C21 H17R 9.8439 15.22 49.81 11.06 10.5025 +IC H17R C216 *C21 H17S 10.5025 11.06 -1.62 12.80 8.7371 +IC C216 C217 C218 H18R 1.5401 114.51 176.03 110.41 1.1110 +IC H18R C217 *C21 H18S 10.1477 12.27 -48.04 10.43 10.7485 +IC H18R C217 *C21 H18T 10.1477 12.27 -39.05 13.08 9.0334 +IC C31 C32 C33 C34 1.5301 113.03 167.20 111.36 1.5341 +IC C34 C32 *C33 H3X 1.5341 111.36 121.73 109.34 1.1131 +IC H3X C32 *C33 H3Y 1.1131 109.34 118.01 110.38 1.1147 +IC C32 C33 C34 C35 1.5469 111.36 171.01 114.15 1.5383 +IC C35 C33 *C34 H4X 1.5383 114.15 -121.40 108.37 1.1115 +IC H4X C33 *C34 H4Y 1.1115 108.37 -116.15 108.73 1.1133 +IC C33 C34 C35 C36 1.5341 114.15 -114.73 112.49 1.5380 +IC C36 C34 *C35 H5X 1.5380 112.49 -119.62 108.26 1.1141 +IC H5X C34 *C35 H5Y 1.1141 108.26 -117.23 110.26 1.1120 +IC C34 C35 C36 C37 1.5383 112.49 71.99 113.19 1.5373 +IC C37 C35 *C36 H6X 1.5373 113.19 -121.94 107.90 1.1120 +IC H6X C35 *C36 H6Y 1.1120 107.90 -116.61 109.68 1.1127 +IC C35 C36 C37 C38 1.5380 113.19 -162.68 113.80 1.5396 +IC C38 C36 *C37 H7X 1.5396 113.80 -121.51 108.07 1.1136 +IC H7X C36 *C37 H7Y 1.1136 108.07 -115.90 109.83 1.1105 +IC C36 C37 C38 C39 1.5373 113.80 70.35 114.82 1.5425 +IC C39 C37 *C38 H8X 1.5425 114.82 -122.75 108.79 1.1126 +IC H8X C37 *C38 H8Y 1.1126 108.79 -116.58 108.25 1.1140 +IC C37 C38 C39 C310 1.5396 114.82 60.49 113.57 1.5385 +IC C310 C38 *C39 H9X 1.5385 113.57 120.45 108.34 1.1133 +IC H9X C38 *C39 H9Y 1.1133 108.34 116.82 109.63 1.1110 +IC C38 C39 C310 C311 1.5425 113.57 173.52 114.38 1.5399 +IC C311 C39 *C31 H10X 6.7016 21.46 -57.76 17.39 6.2598 +IC H10X C39 *C31 H10Y 6.2598 17.39 47.74 7.84 5.0407 +IC C39 C310 C311 C312 1.5385 114.38 62.05 115.18 1.5396 +IC C312 C310 *C31 H11X 6.9383 21.80 -51.47 20.06 6.2696 +IC H11X C310 *C31 H11Y 6.2696 20.06 6.02 11.84 7.7484 +IC C310 C311 C312 C313 1.5399 115.18 50.74 113.69 1.5375 +IC C313 C311 *C31 H12X 5.8370 22.37 -32.36 16.30 7.5029 +IC H12X C311 *C31 H12Y 7.5029 16.30 50.67 15.33 7.7267 +IC C311 C312 C313 C314 1.5396 113.69 166.12 114.62 1.5387 +IC C314 C312 *C31 H13X 6.5349 21.89 -32.48 8.99 4.9693 +IC H13X C312 *C31 H13Y 4.9693 8.99 90.03 15.83 5.6291 +IC C312 C313 C314 C315 1.5375 114.62 51.45 115.05 1.5374 +IC C315 C313 *C31 H14X 7.9249 13.01 -10.79 20.99 6.0127 +IC H14X C313 *C31 H14Y 6.0127 20.99 -43.36 17.72 6.8063 +IC C313 C314 C315 C316 1.5387 115.05 59.49 113.96 1.5353 +IC C316 C314 *C31 H15X 8.1062 16.13 -66.55 7.37 8.4746 +IC H15X C314 *C31 H15Y 8.4746 7.37 131.44 5.84 8.5742 +IC C314 C315 C316 C317 1.5374 113.96 176.07 112.07 1.5340 +IC C317 C315 *C31 H16X 9.6136 12.53 -19.17 15.89 7.6174 +IC H16X C315 *C31 H16Y 7.6174 15.89 49.91 15.88 7.8275 +IC C315 C316 C317 C318 1.5353 112.07 -178.55 113.54 1.5302 +IC C318 C316 *C31 H17X 10.1212 10.03 -94.87 6.43 10.0200 +IC H17X C316 *C31 H17Y 10.0200 6.43 -150.77 4.06 10.1726 +IC C316 C317 C318 H18X 1.5340 113.54 -179.77 110.50 1.1113 +IC H18X C317 *C31 H18Y 11.2278 8.12 -19.71 12.88 9.7821 +IC H18X C317 *C31 H18Z 11.2278 8.12 28.91 12.69 9.9307 + +RESI DSPG -1.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylglycerol +! +! R1 - CH2 +! | +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH(OH) - CH2OH +! +! Polar Head and glycerol backbone +GROUP ! +ATOM C13 CTL2 0.05 ! +ATOM H13A HAL2 0.09 ! H13A +ATOM H13B HAL2 0.09 ! | +ATOM OC3 OHL -0.65 ! | +ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 +GROUP ! | +ATOM C12 CTL1 0.14 ! | +ATOM H12A HAL1 0.09 ! | +ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 +ATOM HO2 HOL 0.42 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S +ATOM H3S HAL2 0.09 ! | | +GROUP ! +ATOM C24 CTL2 -0.18 ! | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | +GROUP ! +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S +ATOM H5S HAL2 0.09 ! | | +GROUP ! +ATOM C26 CTL2 -0.18 ! | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | +GROUP ! +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S +ATOM H7S HAL2 0.09 ! | | +GROUP ! +ATOM C28 CTL2 -0.18 ! | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | +GROUP ! +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R ---C29---H9S +ATOM H9S HAL2 0.09 ! | | +GROUP ! +ATOM C210 CTL2 -0.18 ! | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | +GROUP ! +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S +ATOM H11S HAL2 0.09 ! | | +GROUP ! +ATOM C212 CTL2 -0.18 ! | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | +GROUP ! +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S +ATOM H13S HAL2 0.09 ! | | +GROUP ! +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S +ATOM H14S HAL2 0.09 ! | | +GROUP ! +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S +ATOM H15S HAL2 0.09 ! | | +GROUP ! +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S +ATOM H16S HAL2 0.09 ! | | +GROUP ! +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S +ATOM H17S HAL2 0.09 ! | | +GROUP ! +ATOM C218 CTL3 -0.27 ! | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 +BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain #2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain #3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 C12 C11 O12 1.5527 114.46 177.24 109.46 1.4326 +IC OC3 C13 C12 C11 1.4270 111.73 -65.37 114.46 1.5449 +IC OC3 C12 *C13 H13A 1.4270 111.73 121.66 109.71 1.1109 +IC OC3 C12 *C13 H13B 1.4270 111.73 -119.89 108.39 1.1123 +IC C12 C13 OC3 HO3 1.5527 111.73 -30.89 102.85 0.9681 +IC C11 C13 *C12 OC2 1.5449 114.46 121.77 110.89 1.4224 +IC OC2 C13 *C12 H12A 1.4224 110.89 118.35 108.37 1.1141 +IC C13 C12 OC2 HO2 1.5527 110.89 -158.95 100.56 0.9714 +IC O12 C12 *C11 H11A 1.4326 109.46 -120.59 109.31 1.1146 +IC H11A C12 *C11 H11B 1.1146 109.31 -117.47 107.92 1.1167 +IC C12 C11 O12 P 1.5449 109.46 163.97 118.76 1.5886 +IC C11 O12 P O11 1.4326 118.76 156.86 101.13 1.5890 +IC O11 O12 *P O13 1.5890 101.13 -114.16 108.58 1.4783 +IC O11 O12 *P O14 1.5890 101.13 115.79 109.11 1.4764 +IC O12 P O11 C1 1.5886 101.13 -60.17 117.54 1.4310 +IC P O11 C1 C2 1.5890 117.54 176.83 111.12 1.5541 +IC C2 O11 *C1 HA 1.5541 111.12 -121.22 111.69 1.1155 +IC HA O11 *C1 HB 1.1155 111.69 -120.21 109.38 1.1164 +IC O11 C1 C2 C3 1.4310 111.12 34.34 111.18 1.5587 +IC C3 C1 *C2 O21 1.5587 111.18 120.62 108.83 1.4440 +IC C3 C1 *C2 HS 1.5587 111.18 -117.18 108.49 1.1160 +IC C1 C2 O21 C21 1.5541 108.83 70.02 113.21 1.3230 +IC C2 O21 C21 C22 1.4440 113.21 -161.00 109.96 1.5276 +IC C22 O21 *C21 O22 1.5276 109.96 179.03 126.20 1.2172 +IC O21 C21 C22 C23 1.3230 109.96 58.21 112.90 1.5482 +IC C23 C21 *C22 H2R 1.5482 112.90 -122.94 108.49 1.1076 +IC H2R C21 *C22 H2S 1.1076 108.49 -117.04 106.39 1.1108 +IC C1 C2 C3 O31 1.5541 111.18 179.77 113.62 1.4493 +IC O31 C2 *C3 HX 1.4493 113.62 -119.97 106.73 1.1125 +IC HX C2 *C3 HY 1.1125 106.73 -114.77 109.12 1.1154 +IC C2 C3 O31 C31 1.5587 113.62 80.60 114.51 1.3266 +IC C3 O31 C31 C32 1.4493 114.51 174.48 109.12 1.5298 +IC C32 O31 *C31 O32 1.5298 109.12 -178.62 126.32 1.2152 +IC O31 C31 C32 C33 1.3266 109.12 -178.76 111.83 1.5528 +IC C33 C31 *C32 H2X 1.5528 111.83 120.53 107.45 1.1094 +IC H2X C31 *C32 H2Y 1.1094 107.45 117.20 107.94 1.1083 +IC C21 C22 C23 C24 1.5276 112.90 164.78 111.90 1.5369 +IC C24 C22 *C23 H3R 1.5369 111.90 -120.33 110.35 1.1155 +IC H3R C22 *C23 H3S 1.1155 110.35 -117.56 109.07 1.1129 +IC C22 C23 C24 C25 1.5482 111.90 169.91 114.04 1.5408 +IC C25 C23 *C24 H4R 1.5408 114.04 -122.16 109.32 1.1123 +IC H4R C23 *C24 H4S 1.1123 109.32 -116.31 108.21 1.1136 +IC C23 C24 C25 C26 1.5369 114.04 -112.58 113.07 1.5394 +IC C26 C24 *C25 H5R 1.5394 113.07 -119.77 108.32 1.1139 +IC H5R C24 *C25 H5S 1.1139 108.32 -117.09 110.18 1.1120 +IC C24 C25 C26 C27 1.5408 113.07 71.79 113.03 1.5375 +IC C27 C25 *C26 H6R 1.5375 113.03 -122.37 107.70 1.1101 +IC H6R C25 *C26 H6S 1.1101 107.70 -116.14 109.88 1.1125 +IC C25 C26 C27 C28 1.5394 113.03 -146.71 114.97 1.5414 +IC C28 C26 *C27 H7R 1.5414 114.97 -123.08 108.51 1.1127 +IC H7R C26 *C27 H7S 1.1127 108.51 -114.67 108.99 1.1079 +IC C26 C27 C28 C29 1.5375 114.97 64.54 115.43 1.5450 +IC C29 C27 *C28 H8R 1.5450 115.43 -122.27 108.43 1.1126 +IC H8R C27 *C28 H8S 1.1126 108.43 -115.77 108.15 1.1118 +IC C27 C28 C29 C210 1.5414 115.43 57.12 116.34 1.5438 +IC C210 C28 *C29 H9R 1.5438 116.34 124.04 109.60 1.1116 +IC H9R C28 *C29 H9S 1.1116 109.60 115.33 107.40 1.1129 +IC C28 C29 C210 C211 1.5450 116.34 92.22 115.61 1.5403 +IC C211 C29 *C21 H10R 5.8194 23.60 62.38 17.36 5.2844 +IC H10R C29 *C21 H10S 5.2844 17.36 -89.76 5.85 4.3730 +IC C29 C210 C211 C212 1.5438 115.61 -65.13 115.67 1.5370 +IC C212 C210 *C21 H11R 6.3127 23.97 47.46 23.65 5.2335 +IC H11R C210 *C21 H11S 5.2335 23.65 4.21 15.19 6.7920 +IC C210 C211 C212 C213 1.5403 115.67 -57.02 114.10 1.5383 +IC C213 C211 *C21 H12R 5.4602 26.20 34.13 17.02 6.8947 +IC H12R C211 *C21 H12S 6.8947 17.02 -53.67 15.32 7.1404 +IC C211 C212 C213 C214 1.5370 114.10 -170.17 114.14 1.5389 +IC C214 C212 *C21 H13R 6.4689 23.27 23.30 14.36 4.5967 +IC H13R C212 *C21 H13S 4.5967 14.36 -71.97 18.83 5.2276 +IC C212 C213 C214 C215 1.5383 114.14 -44.39 114.15 1.5345 +IC C215 C213 *C21 H14R 7.8518 8.47 10.62 20.04 6.2242 +IC H14R C213 *C21 H14S 6.2242 20.04 48.89 16.88 6.7112 +IC C213 C214 C215 C216 1.5389 114.15 -174.08 112.75 1.5347 +IC C216 C214 *C21 H15R 8.9073 5.78 -75.89 13.30 7.8767 +IC H15R C214 *C21 H15S 7.8767 13.30 -64.58 8.92 8.3139 +IC C214 C215 C216 C217 1.5345 112.75 -164.48 113.10 1.5367 +IC C217 C215 *C21 H16R 10.3283 4.19 33.88 12.99 8.9106 +IC H16R C215 *C21 H16S 8.9106 12.99 -52.55 13.37 8.8213 +IC C215 C216 C217 C218 1.5347 113.10 -57.86 114.48 1.5326 +IC C218 C216 *C21 H17R 10.7276 10.74 -75.19 8.10 10.5809 +IC H17R C216 *C21 H17S 10.5809 8.10 -166.85 1.09 11.0629 +IC C216 C217 C218 H18R 1.5367 114.48 -177.64 110.43 1.1110 +IC H18R C217 *C21 H18S 11.8109 8.33 -11.59 12.22 10.2196 +IC H18R C217 *C21 H18T 11.8109 8.33 35.94 11.83 10.6434 +IC C31 C32 C33 C34 1.5298 111.83 170.63 114.27 1.5918 +IC C34 C32 *C33 H3X 1.5918 114.27 123.49 109.22 1.1134 +IC H3X C32 *C33 H3Y 1.1134 109.22 116.29 107.65 1.1173 +IC C32 C33 C34 C35 1.5528 114.27 116.49 127.65 1.5940 +IC C35 C33 *C34 H4X 1.5940 127.65 -69.94 79.89 1.1249 +IC H4X C33 *C34 H4Y 1.1249 79.89 142.61 81.15 1.1349 +IC C33 C34 C35 C36 1.5918 127.65 -121.62 114.80 1.5445 +IC C36 C34 *C35 H5X 1.5445 114.80 -118.03 107.93 1.1160 +IC H5X C34 *C35 H5Y 1.1160 107.93 -117.35 110.21 1.1110 +IC C34 C35 C36 C37 1.5940 114.80 84.08 114.55 1.5394 +IC C37 C35 *C36 H6X 1.5394 114.55 -122.72 108.07 1.1131 +IC H6X C35 *C36 H6Y 1.1131 108.07 -116.55 109.08 1.1134 +IC C35 C36 C37 C38 1.5445 114.55 -167.23 112.81 1.5386 +IC C38 C36 *C37 H7X 1.5386 112.81 -123.16 110.28 1.1112 +IC H7X C36 *C37 H7Y 1.1112 110.28 -116.30 107.95 1.1075 +IC C36 C37 C38 C39 1.5394 112.81 158.78 114.66 1.5421 +IC C39 C37 *C38 H8X 1.5421 114.66 -121.91 109.39 1.1095 +IC H8X C37 *C38 H8Y 1.1095 109.39 -115.53 108.69 1.1126 +IC C37 C38 C39 C310 1.5386 114.66 -53.13 117.06 1.5456 +IC C310 C38 *C39 H9X 1.5456 117.06 121.00 107.46 1.1144 +IC H9X C38 *C39 H9Y 1.1144 107.46 115.86 108.70 1.1131 +IC C38 C39 C310 C311 1.5421 117.06 -66.60 116.96 1.5427 +IC C311 C39 *C31 H10X 5.8851 20.92 -58.96 17.59 6.5549 +IC H10X C39 *C31 H10Y 6.5549 17.59 -22.07 8.84 5.0878 +IC C39 C310 C311 C312 1.5456 116.96 73.83 115.78 1.5387 +IC C312 C310 *C31 H11X 5.2812 25.72 -29.63 17.56 6.9533 +IC H11X C310 *C31 H11Y 6.9533 17.56 -28.89 20.87 5.5224 +IC C310 C311 C312 C313 1.5427 115.78 156.38 114.20 1.5382 +IC C313 C311 *C31 H12X 5.2586 26.04 50.86 20.93 6.1018 +IC H12X C311 *C31 H12Y 6.1018 20.93 12.33 17.62 4.3754 +IC C311 C312 C313 C314 1.5387 114.20 55.56 115.80 1.5406 +IC C314 C312 *C31 H13X 6.6649 21.48 -8.59 23.86 4.5356 +IC H13X C312 *C31 H13Y 4.5356 23.86 49.87 23.85 5.2123 +IC C312 C313 C314 C315 1.5382 115.80 67.80 115.10 1.5406 +IC C315 C313 *C31 H14X 7.8353 3.11 -88.74 14.50 6.7777 +IC H14X C313 *C31 H14Y 6.7777 14.50 -65.72 12.87 6.9758 +IC C313 C314 C315 C316 1.5406 115.10 -91.14 115.66 1.5398 +IC C316 C314 *C31 H15X 8.6157 13.11 -56.84 15.69 7.6256 +IC H15X C314 *C31 H15Y 7.6256 15.69 -29.61 6.65 8.6426 +IC C314 C315 C316 C317 1.5406 115.66 -64.38 114.07 1.5364 +IC C317 C315 *C31 H16X 9.3815 13.84 -45.58 15.69 8.0762 +IC H16X C315 *C31 H16Y 8.0762 15.69 -20.16 9.55 9.4547 +IC C315 C316 C317 C318 1.5398 114.07 -177.03 113.16 1.5310 +IC C318 C316 *C31 H17X 10.4025 11.11 68.75 10.20 10.0175 +IC H17X C316 *C31 H17Y 10.0175 10.20 -32.28 14.37 8.7694 +IC C316 C317 C318 H18X 1.5364 113.16 -60.30 110.38 1.1114 +IC H18X C317 *C31 H18Y 9.9933 12.42 39.24 7.99 11.0428 +IC H18X C317 *C31 H18Z 9.9933 12.42 -35.35 7.42 11.1187 + + +RESI DOPC 0.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylcholine +! +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C12 CTL2 -0.10 ! H15A-C15-H15C +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! H13B | H14A +ATOM C13 CTL5 -0.35 ! | | | +ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) +ATOM H13B HL 0.25 ! | | | +ATOM H13C HL 0.25 ! H13C | H14C +ATOM C14 CTL5 -0.35 ! | +ATOM H14A HL 0.25 ! | +ATOM H14B HL 0.25 ! | alpha6 +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! H12A--C12---H12B +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H9R HEL1 0.15 ! H9R ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H10R HEL1 0.15 ! H10R---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CEL1 -0.15 ! | +ATOM H9X HEL1 0.15 ! H9X ---C39 +GROUP ! || +ATOM C310 CEL1 -0.15 ! || +ATOM H10X HEL1 0.15 ! H10X---C310 +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R +DOUBLE C29 C210 +BOND C210 H10R C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X +DOUBLE C39 C310 +BOND C310 H10X C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +IC C15 N C12 C11 1.5031 108.03 -62.19 116.82 1.5409 +IC C13 C12 *N C14 1.4955 110.60 122.73 109.67 1.4976 +IC C13 C12 *N C15 1.4955 110.60 -119.76 108.04 1.5032 +IC C13 N C12 C11 1.4955 110.60 57.52 116.83 1.5412 +IC C11 N *C12 H12A 1.5412 116.83 -126.40 111.94 1.0787 +IC H12A N *C12 H12B 1.0787 111.94 -116.29 108.17 1.0974 +IC C14 N C13 H13A 1.4976 110.99 179.50 109.35 1.0869 +IC H13A N *C13 H13B 1.0869 109.35 118.93 111.32 1.0813 +IC H13A N *C13 H13C 1.0869 109.35 -119.04 111.19 1.0811 +IC C13 N C14 H14A 1.4955 110.99 -179.22 109.65 1.0877 +IC H14A N *C14 H14B 1.0877 109.65 118.74 110.91 1.0820 +IC H14A N *C14 H14C 1.0877 109.65 -119.76 111.49 1.0812 +IC C13 N C15 H15A 1.4955 109.44 -64.69 111.04 1.0951 +IC H15A N *C15 H15B 1.0951 111.04 123.93 113.87 1.0740 +IC H15A N *C15 H15C 1.0951 111.04 -112.38 110.25 1.0938 +IC N C12 C11 O12 1.5223 116.83 127.52 108.22 1.4232 +IC O12 C12 *C11 H11A 1.4232 108.22 -123.07 113.25 1.1138 +IC H11A C12 *C11 H11B 1.1138 113.25 -118.71 109.20 1.1129 +IC C12 C11 O12 P 1.5412 108.22 -67.94 118.41 1.5875 +IC C11 O12 P O11 1.4232 118.41 -166.85 104.05 1.5781 +IC O11 O12 *P O13 1.5781 104.05 117.80 108.05 1.4795 +IC O11 O12 *P O14 1.5781 104.05 -117.37 106.82 1.4822 +IC O12 P O11 C1 1.5875 104.05 167.61 118.26 1.4316 +IC P O11 C1 C2 1.5781 118.26 168.12 110.80 1.5508 +IC C2 O11 *C1 HA 1.5508 110.80 -119.17 111.41 1.1170 +IC HA O11 *C1 HB 1.1170 111.41 -120.80 110.01 1.1146 +IC O11 C1 C2 C3 1.4316 110.80 176.77 110.71 1.5573 +IC C3 C1 *C2 O21 1.5573 110.71 120.62 108.02 1.4410 !defines S chirality +IC C3 C1 *C2 HS 1.5573 110.71 -118.37 106.71 1.1170 !defines S chirality +IC C1 C2 O21 C21 1.5508 108.02 147.52 115.15 1.3177 +IC C2 O21 C21 C22 1.4410 115.15 179.16 108.63 1.5289 +IC C22 O21 *C21 O22 1.5289 108.63 -178.85 126.55 1.2187 +IC O21 C21 C22 C23 1.3177 108.63 -177.70 112.21 1.5449 +IC C23 C21 *C22 H2R 1.5449 112.21 -121.72 107.88 1.1092 +IC H2R C21 *C22 H2S 1.1092 107.88 -117.16 107.60 1.1093 +IC C1 C2 C3 O31 1.5508 110.71 176.05 112.62 1.4438 +IC O31 C2 *C3 HX 1.4438 112.62 -118.51 106.65 1.1128 +IC HX C2 *C3 HY 1.1128 106.65 -115.12 109.46 1.1145 +IC C2 C3 O31 C31 1.5573 112.62 87.12 115.04 1.3313 +IC C3 O31 C31 C32 1.4438 115.04 -172.98 108.55 1.5288 +IC C32 O31 *C31 O32 1.5288 108.55 -178.89 125.60 1.2170 +IC O31 C31 C32 C33 1.3313 108.55 -166.73 113.05 1.5447 +IC C33 C31 *C32 H2X 1.5447 113.05 -121.10 107.23 1.1103 +IC H2X C31 *C32 H2Y 1.1103 107.23 -117.00 108.11 1.1090 +IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 +IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 +IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 +IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 +IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 +IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 +IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 +IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 +IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 +IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 +IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 +IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 +IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 +IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 +IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 +IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 +IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 +IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 +IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 +IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 +IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 +IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 +IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 +IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 +IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 +IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 +IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 +IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 +IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 +IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 +IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 +IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 +IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 +IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 +IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 +IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 +IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 +IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 +IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 +IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 +IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 +IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 +IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 +IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 +IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 +IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 +IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 +IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 +IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 +IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 +IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 +IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 +IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 +IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 +IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 +IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 +IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 +IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 +IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 +IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 +IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 +IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 +IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 +IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 +IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 +IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 +IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 +IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 +IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 +IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 +IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 +IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 +IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 +IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 +IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 +IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 +IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 +IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 +IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 +IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 +IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 +IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 +IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 +IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 +IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 +IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 +IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 +IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 +IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 +IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 + +RESI DOPE 0.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylethanolamine +! +! R1 - CH2 +! | (angles and atom names from Sundaralingam) +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH2 - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL2 0.13 ! | +ATOM H12A HAL2 0.09 ! H12A--C12---H12B +ATOM H12B HAL2 0.09 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S +ATOM H2S HAL2 0.09 ! | | +GROUP ! beta4 +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H9R HEL1 0.15 ! H9R ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H10R HEL1 0.15 ! H10R---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CEL1 -0.15 ! | +ATOM H9X HEL1 0.15 ! H9X ---C39 +GROUP ! || +ATOM C310 CEL1 -0.15 ! || +ATOM H10X HEL1 0.15 ! H10X---C310 +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R +DOUBLE C29 C210 +BOND C210 H10R C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X +DOUBLE C39 C310 +BOND C310 H10X C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +IC N C12 C11 O12 1.5110 111.97 65.84 112.46 1.4308 +IC HN1 C12 *N HN2 1.0342 114.60 119.70 105.60 1.0654 +IC HN1 C12 *N HN3 1.0342 114.60 -127.78 110.56 1.0397 +IC HN1 N C12 C11 1.0342 114.60 -177.91 111.97 1.5465 +IC C11 N *C12 H12A 1.5465 111.97 -121.58 107.97 1.1086 +IC H12A N *C12 H12B 1.1086 107.97 -118.25 107.67 1.1104 +IC O12 C12 *C11 H11A 1.4308 112.46 -126.31 111.01 1.1167 +IC H11A C12 *C11 H11B 1.1167 111.01 -115.41 107.63 1.1146 +IC C12 C11 O12 P 1.5465 112.46 -80.62 120.62 1.5839 +IC C11 O12 P O11 1.4308 120.62 -156.78 104.60 1.5751 +IC O11 O12 *P O13 1.5751 104.60 -117.47 103.31 1.4823 +IC O11 O12 *P O14 1.5751 104.60 120.67 107.16 1.4736 +IC O12 P O11 C1 1.5839 104.60 -58.82 120.34 1.4318 +IC P O11 C1 C2 1.5751 120.34 -92.48 111.72 1.5536 +IC C2 O11 *C1 HA 1.5536 111.72 -119.08 108.93 1.1133 +IC HA O11 *C1 HB 1.1133 108.93 -117.83 112.18 1.1155 +IC O11 C1 C2 C3 1.4318 111.72 162.49 110.59 1.5553 +IC C3 C1 *C2 O21 1.5553 110.59 120.51 108.20 1.4410 +IC C3 C1 *C2 HS 1.5553 110.59 -117.47 107.37 1.1169 +IC C1 C2 O21 C21 1.5536 108.20 145.45 115.07 1.3229 +IC C2 O21 C21 C22 1.4410 115.07 175.60 109.17 1.5330 +IC C22 O21 *C21 O22 1.5330 109.17 179.92 126.38 1.2173 +IC O21 C21 C22 C23 1.3229 109.17 -134.07 111.55 1.5472 +IC C23 C21 *C22 H2R 1.5472 111.55 -119.81 106.70 1.1095 +IC H2R C21 *C22 H2S 1.1095 106.70 -117.59 109.58 1.1081 +IC C1 C2 C3 O31 1.5536 110.59 178.88 111.62 1.4432 +IC O31 C2 *C3 HX 1.4432 111.62 -121.40 107.66 1.1142 +IC HX C2 *C3 HY 1.1142 107.66 -116.77 107.26 1.1152 +IC C2 C3 O31 C31 1.5553 111.62 174.54 113.52 1.3270 +IC C3 O31 C31 C32 1.4432 113.52 178.76 109.19 1.5276 +IC C32 O31 *C31 O32 1.5276 109.19 -179.68 125.26 1.2176 +IC O31 C31 C32 C33 1.3270 109.19 -153.26 112.50 1.5449 +IC C33 C31 *C32 H2X 1.5449 112.50 120.40 107.84 1.1092 +IC H2X C31 *C32 H2Y 1.1092 107.84 117.16 108.28 1.1081 +IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 +IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 +IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 +IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 +IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 +IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 +IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 +IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 +IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 +IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 +IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 +IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 +IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 +IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 +IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 +IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 +IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 +IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 +IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 +IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 +IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 +IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 +IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 +IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 +IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 +IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 +IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 +IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 +IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 +IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 +IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 +IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 +IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 +IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 +IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 +IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 +IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 +IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 +IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 +IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 +IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 +IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 +IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 +IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 +IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 +IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 +IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 +IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 +IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 +IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 +IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 +IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 +IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 +IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 +IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 +IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 +IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 +IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 +IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 +IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 +IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 +IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 +IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 +IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 +IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 +IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 +IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 +IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 +IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 +IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 +IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 +IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 +IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 +IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 +IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 +IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 +IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 +IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 +IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 +IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 +IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 +IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 +IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 +IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 +IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 +IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 +IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 +IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 +IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 +IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 + +RESI DOPS -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylserine +! +! R1 - CH2 +! | (-) +! R2 - CH CO2 +! | (-) | (+) +! CH2 - PO4 - CH2 - CH - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! | +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 +ATOM H12A HBL 0.10 ! | +GROUP ! | O13A (-) +ATOM C13 CCL 0.34 ! | || +ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B +ATOM O13B OCL -0.67 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H9R HEL1 0.15 ! H9R ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H10R HEL1 0.15 ! H10R---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CEL1 -0.15 ! | +ATOM H9X HEL1 0.15 ! H9X ---C39 +GROUP ! || +ATOM C310 CEL1 -0.15 ! || +ATOM H10X HEL1 0.15 ! H10X---C310 +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND O13B C13 C13 C12 +DOUBLE C13 O13A +BOND C12 H12A C12 C11 C1 O11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R +DOUBLE C29 C210 +BOND C210 H10R C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X +DOUBLE C39 C310 +BOND C310 H10X C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A + +IC N C12 C11 O12 1.4924 109.59 -36.83 114.43 1.4356 +IC N C12 C13 O13B 1.4924 110.59 -179.72 118.02 1.2545 +IC HN1 C12 *N HN2 1.0346 106.39 118.04 106.67 1.0582 +IC HN1 C12 *N HN3 1.0346 106.39 -118.31 107.13 1.0373 +IC HN1 N C12 C11 1.0346 106.39 -47.71 109.59 1.5667 +IC C11 N *C12 C13 1.5667 109.59 124.17 110.59 1.5415 +IC C13 N *C12 H12A 1.5415 110.59 116.85 107.76 1.0804 +IC O13B C12 *C13 O13A 1.2545 118.02 -178.76 118.14 1.2642 +IC O12 C12 *C11 H11A 1.4356 114.43 -124.67 108.62 1.1152 +IC H11A C12 *C11 H11B 1.1152 108.62 -115.01 108.11 1.1136 +IC C12 C11 O12 P 1.5667 114.43 -57.62 123.15 1.5823 +IC C11 O12 P O11 1.4356 123.15 -33.91 102.25 1.5778 +IC O11 O12 *P O13 1.5778 102.25 113.53 104.91 1.4849 +IC O11 O12 *P O14 1.5778 102.25 -117.35 110.47 1.4716 +IC O12 P O11 C1 1.5823 102.25 153.73 122.12 1.4299 +IC P O11 C1 C2 1.5778 122.12 103.33 112.63 1.5620 +IC C2 O11 *C1 HA 1.5620 112.63 -124.50 113.71 1.1165 +IC HA O11 *C1 HB 1.1165 113.71 -117.26 106.84 1.1126 +IC O11 C1 C2 C3 1.4299 112.63 11.79 111.98 1.5610 +IC C3 C1 *C2 O21 1.5610 111.98 121.40 109.82 1.4435 +IC C3 C1 *C2 HS 1.5610 111.98 -117.10 108.48 1.1163 +IC C1 C2 O21 C21 1.5620 109.82 68.92 114.10 1.3212 +IC C2 O21 C21 C22 1.4435 114.10 -166.83 108.56 1.5296 +IC C22 O21 *C21 O22 1.5296 108.56 178.35 126.33 1.2167 +IC O21 C21 C22 C23 1.3212 108.56 171.14 112.38 1.5479 +IC C23 C21 *C22 H2R 1.5479 112.38 -120.89 106.82 1.1096 +IC H2R C21 *C22 H2S 1.1096 106.82 -116.68 108.48 1.1079 +IC C1 C2 C3 O31 1.5620 111.98 166.06 113.99 1.4460 +IC O31 C2 *C3 HX 1.4460 113.99 -119.10 106.66 1.1129 +IC HX C2 *C3 HY 1.1129 106.66 -115.17 109.32 1.1144 +IC C2 C3 O31 C31 1.5610 113.99 74.23 115.62 1.3230 +IC C3 O31 C31 C32 1.4460 115.62 177.35 110.26 1.5339 +IC C32 O31 *C31 O32 1.5339 110.26 -179.39 126.39 1.2158 +IC O31 C31 C32 C33 1.3230 110.26 15.26 114.53 1.5470 +IC C33 C31 *C32 H2X 1.5470 114.53 121.61 106.59 1.1100 +IC H2X C31 *C32 H2Y 1.1100 106.59 116.04 107.18 1.1088 +IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 +IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 +IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 +IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 +IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 +IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 +IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 +IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 +IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 +IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 +IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 +IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 +IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 +IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 +IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 +IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 +IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 +IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 +IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 +IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 +IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 +IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 +IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 +IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 +IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 +IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 +IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 +IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 +IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 +IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 +IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 +IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 +IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 +IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 +IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 +IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 +IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 +IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 +IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 +IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 +IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 +IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 +IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 +IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 +IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 +IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 +IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 +IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 +IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 +IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 +IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 +IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 +IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 +IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 +IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 +IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 +IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 +IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 +IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 +IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 +IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 +IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 +IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 +IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 +IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 +IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 +IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 +IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 +IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 +IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 +IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 +IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 +IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 +IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 +IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 +IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 +IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 +IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 +IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 +IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 +IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 +IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 +IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 +IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 +IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 +IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 +IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 +IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 +IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 +IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 + +RESI DOPA -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidic acid +! +! R1 - CH2 +! | +! R2 - CH +! | (-) +! CH2 - PO4 - H +! +! Polar Head and glycerol backbone +GROUP ! H12 + ! | +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.82 ! \ / alpha3 +ATOM O14 O2L -0.82 ! P (+) +ATOM O12 OHL -0.68 ! / \ alpha2 +ATOM H12 HOL 0.34 ! (-) O14 O11 +ATOM O11 OSLP -0.62 ! | +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H9R HEL1 0.15 ! H9R ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H10R HEL1 0.15 ! H10R---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CEL1 -0.15 ! | +ATOM H9X HEL1 0.15 ! H9X ---C39 +GROUP ! || +ATOM C310 CEL1 -0.15 ! || +ATOM H10X HEL1 0.15 ! H10X---C310 +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND O12 P P O11 P O13 P O14 +BOND O12 H12 O11 C1 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R +DOUBLE C29 C210 +BOND C210 H10R C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X +DOUBLE C39 C310 +BOND C310 H10X C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +IC O11 P O12 H12 1.5787 106.47 -176.07 105.33 0.9598 +IC O12 O11 *P O13 1.5649 106.47 112.30 110.73 1.4710 +IC O12 O11 *P O14 1.5649 106.47 -112.57 112.05 1.4711 +IC O12 P O11 C1 1.5649 106.47 -66.24 121.23 1.4324 +IC P O11 C1 C2 1.5787 121.23 -118.39 111.55 1.5575 +IC C2 O11 *C1 HA 1.5575 111.55 -120.41 108.18 1.1110 +IC HA O11 *C1 HB 1.1110 108.18 -118.59 113.07 1.1183 +IC O11 C1 C2 C3 1.4324 111.55 53.40 111.33 1.5563 +IC C3 C1 *C2 O21 1.5563 111.33 120.55 109.40 1.4416 +IC C3 C1 *C2 HS 1.5563 111.33 -117.52 108.24 1.1150 +IC C1 C2 O21 C21 1.5575 109.40 69.37 114.94 1.3195 +IC C2 O21 C21 C22 1.4416 114.94 -160.31 109.54 1.5319 +IC C22 O21 *C21 O22 1.5319 109.54 176.37 126.44 1.2150 +IC O21 C21 C22 C23 1.3195 109.54 -119.57 113.41 1.5464 +IC C23 C21 *C22 H2R 1.5464 113.41 -119.29 105.57 1.1109 +IC H2R C21 *C22 H2S 1.1109 105.57 -116.59 109.59 1.1088 +IC C1 C2 C3 O31 1.5575 111.33 -164.59 113.02 1.4460 +IC O31 C2 *C3 HX 1.4460 113.02 -127.61 109.11 1.1151 +IC HX C2 *C3 HY 1.1151 109.11 -114.61 107.22 1.1116 +IC C2 C3 O31 C31 1.5563 113.02 -100.10 116.86 1.3192 +IC C3 O31 C31 C32 1.4460 116.86 -168.86 107.89 1.5336 +IC C32 O31 *C31 O32 1.5336 107.89 177.06 127.12 1.2154 +IC O31 C31 C32 C33 1.3192 107.89 -165.38 112.39 1.5426 +IC C33 C31 *C32 H2X 1.5426 112.39 122.05 108.50 1.1086 +IC H2X C31 *C32 H2Y 1.1086 108.50 117.11 107.05 1.1092 +IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 +IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 +IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 +IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 +IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 +IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 +IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 +IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 +IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 +IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 +IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 +IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 +IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 +IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 +IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 +IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 +IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 +IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 +IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 +IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 +IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 +IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 +IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 +IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 +IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 +IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 +IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 +IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 +IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 +IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 +IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 +IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 +IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 +IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 +IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 +IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 +IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 +IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 +IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 +IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 +IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 +IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 +IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 +IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 +IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 +IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 +IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 +IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 +IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 +IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 +IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 +IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 +IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 +IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 +IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 +IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 +IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 +IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 +IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 +IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 +IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 +IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 +IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 +IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 +IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 +IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 +IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 +IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 +IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 +IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 +IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 +IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 +IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 +IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 +IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 +IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 +IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 +IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 +IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 +IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 +IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 +IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 +IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 +IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 +IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 +IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 +IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 +IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 +IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 +IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 + +RESI DOPG -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylglycerol +! +! R1 - CH2 +! | +! R2 - CH +! | +! CH2 - PO4 - CH2 - CH(OH) - CH2OH +! +! Polar Head and glycerol backbone +GROUP ! +ATOM C13 CTL2 0.05 ! +ATOM H13A HAL2 0.09 ! H13A +ATOM H13B HAL2 0.09 ! | +ATOM OC3 OHL -0.65 ! | +ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 +GROUP ! | +ATOM C12 CTL1 0.14 ! | +ATOM H12A HAL1 0.09 ! | +ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 +ATOM HO2 HOL 0.42 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H9R HEL1 0.15 ! H9R ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H10R HEL1 0.15 ! H10R---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CEL1 -0.15 ! | +ATOM H9X HEL1 0.15 ! H9X ---C39 +GROUP ! || +ATOM C310 CEL1 -0.15 ! || +ATOM H10X HEL1 0.15 ! H10X---C310 +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 +BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H9R +DOUBLE C29 C210 +BOND C210 H10R C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X +DOUBLE C39 C310 +BOND C310 H10X C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +IC C13 C12 C11 O12 1.5583 113.89 93.01 113.50 1.4295 +IC OC3 C13 C12 C11 1.4375 112.31 69.20 113.89 1.5573 +IC OC3 C12 *C13 H13A 1.4375 112.31 119.90 108.06 1.1118 +IC OC3 C12 *C13 H13B 1.4375 112.31 -123.06 109.89 1.1097 +IC C12 C13 OC3 HO3 1.5583 112.31 -141.84 106.96 0.9777 +IC C11 C13 *C12 OC2 1.5573 113.89 -121.65 107.64 1.4259 +IC OC2 C13 *C12 H12A 1.4259 107.64 -117.84 109.30 1.1131 +IC C13 C12 OC2 HO2 1.5583 107.64 38.09 100.52 0.9671 +IC O12 C12 *C11 H11A 1.4295 113.50 -126.35 109.70 1.1125 +IC H11A C12 *C11 H11B 1.1125 109.70 -115.65 107.71 1.1131 +IC C12 C11 O12 P 1.5573 113.50 -72.69 124.80 1.5783 +IC C11 O12 P O11 1.4295 124.80 -30.02 102.66 1.5825 +IC O11 O12 *P O13 1.5825 102.66 113.88 109.00 1.4783 +IC O11 O12 *P O14 1.5825 102.66 -115.27 109.77 1.4781 +IC O12 P O11 C1 1.5783 102.66 -80.21 120.83 1.4246 +IC P O11 C1 C2 1.5825 120.83 177.68 108.67 1.5488 +IC C2 O11 *C1 HA 1.5488 108.67 -120.91 111.25 1.1145 +IC HA O11 *C1 HB 1.1145 111.25 -120.47 110.06 1.1152 +IC O11 C1 C2 C3 1.4246 108.67 45.70 110.42 1.5580 +IC C3 C1 *C2 O21 1.5580 110.42 120.25 110.13 1.4420 +IC C3 C1 *C2 HS 1.5580 110.42 -116.94 108.10 1.1164 +IC C1 C2 O21 C21 1.5488 110.13 74.82 114.08 1.3218 +IC C2 O21 C21 C22 1.4420 114.08 -171.58 108.87 1.5297 +IC C22 O21 *C21 O22 1.5297 108.87 -179.18 126.27 1.2166 +IC O21 C21 C22 C23 1.3218 108.87 167.60 112.03 1.5460 +IC C23 C21 *C22 H2R 1.5460 112.03 -121.40 108.25 1.1088 +IC H2R C21 *C22 H2S 1.1088 108.25 -117.05 107.34 1.1068 +IC C1 C2 C3 O31 1.5488 110.42 -172.10 112.95 1.4472 +IC O31 C2 *C3 HX 1.4472 112.95 -119.90 106.80 1.1123 +IC HX C2 *C3 HY 1.1123 106.80 -114.66 109.95 1.1147 +IC C2 C3 O31 C31 1.5580 112.95 84.38 114.39 1.3267 +IC C3 O31 C31 C32 1.4472 114.39 176.82 109.50 1.5275 +IC C32 O31 *C31 O32 1.5275 109.50 -179.44 126.11 1.2173 +IC O31 C31 C32 C33 1.3267 109.50 -66.76 112.63 1.5535 +IC C33 C31 *C32 H2X 1.5535 112.63 121.43 107.50 1.1085 +IC H2X C31 *C32 H2Y 1.1085 107.50 116.64 107.32 1.1097 +IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 +IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 +IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 +IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 +IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 +IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 +IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 +IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 +IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 +IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 +IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 +IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 +IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 +IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 +IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 +IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 +IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 +IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 +IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 +IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 +IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 +IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 +IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 +IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 +IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 +IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 +IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 +IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 +IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 +IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 +IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 +IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 +IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 +IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 +IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 +IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 +IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 +IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 +IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 +IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 +IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 +IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 +IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 +IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 +IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 +IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 +IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 +IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 +IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 +IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 +IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 +IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 +IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 +IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 +IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 +IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 +IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 +IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 +IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 +IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 +IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 +IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 +IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 +IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 +IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 +IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 +IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 +IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 +IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 +IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 +IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 +IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 +IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 +IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 +IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 +IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 +IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 +IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 +IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 +IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 +IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 +IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 +IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 +IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 +IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 +IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 +IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 +IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 +IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 +IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 + +RESI POPC 0.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylcholine +! +! Palmitoyl - CH2 +! | +! Oleyol - CH +! | (-) (+) +! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 +! +! Polar Head and glycerol backbone +! +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C12 CTL2 -0.10 ! H15A-C15-H15C +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! H13B | H14A +ATOM C13 CTL5 -0.35 ! | | | +ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) +ATOM H13B HL 0.25 ! | | | +ATOM H13C HL 0.25 ! H13C | H14C +ATOM C14 CTL5 -0.35 ! | +ATOM H14A HL 0.25 ! | +ATOM H14B HL 0.25 ! | alpha6 +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! H12A--C12---H12B +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H91 HEL1 0.15 ! H91 ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H101 HEL1 0.15 ! H101---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H91 +DOUBLE C29 C210 +BOND C210 H101 C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z +IMPR C21 O21 C22 O22 C31 O31 C32 O32 +!IC table from IC generate, minimized geometry +IC C13 N C12 C11 1.4950 110.81 58.46 117.00 1.5420 +IC C13 C12 *N C14 1.4950 110.81 122.75 109.46 1.4979 +IC C13 C12 *N C15 1.4950 110.81 -120.02 108.16 1.5034 +IC C11 N *C12 H12A 1.5420 117.00 -126.73 111.85 1.0787 +IC H12A N *C12 H12B 1.0787 111.85 -115.99 107.93 1.0977 +IC C14 N C13 H13A 1.4979 111.01 179.36 109.41 1.0866 +IC H13A N *C13 H13B 1.0866 109.41 119.11 111.31 1.0813 +IC H13A N *C13 H13C 1.0866 109.41 -119.02 111.10 1.0815 +IC C13 N C14 H14A 1.4950 111.01 -179.09 109.58 1.0882 +IC H14A N *C14 H14B 1.0882 109.58 118.63 110.95 1.0819 +IC H14A N *C14 H14C 1.0882 109.58 -119.72 111.56 1.0811 +IC C13 N C15 H15A 1.4950 109.49 -176.86 110.11 1.0949 +IC H15A N *C15 H15B 1.0949 110.11 112.40 111.19 1.0942 +IC H15A N *C15 H15C 1.0949 110.11 -123.40 113.89 1.0740 +IC N C12 C11 O12 1.5227 117.00 126.96 108.43 1.4243 +IC O12 C12 *C11 H11A 1.4243 108.43 -123.15 113.04 1.1139 +IC H11A C12 *C11 H11B 1.1139 113.04 -118.48 109.10 1.1129 +IC C12 C11 O12 P 1.5420 108.43 -67.66 118.24 1.5905 +IC C11 O12 P O11 1.4243 118.24 -168.65 103.08 1.5759 +IC O11 O12 *P O13 1.5759 103.08 117.52 107.25 1.4784 +IC O11 O12 *P O14 1.5759 103.08 -117.26 106.69 1.4808 +IC O12 P O11 C1 1.5905 103.08 53.06 121.96 1.4290 +IC P O11 C1 C2 1.5759 121.96 -120.83 111.03 1.5486 +IC C2 O11 *C1 HA 1.5486 111.03 -118.56 108.65 1.1130 +IC HA O11 *C1 HB 1.1130 108.65 -119.01 113.55 1.1171 +IC O11 C1 C2 O21 1.4290 111.03 -176.04 106.79 1.4418 +IC O21 C1 *C2 C3 1.4418 106.79 -121.29 111.26 1.5597 !defines S chirality +IC C3 C1 *C2 HS 1.5597 111.26 -118.26 107.07 1.1169 !defines S chirality +IC C1 C2 O21 C21 1.5486 106.79 150.93 115.28 1.3209 +IC C2 O21 C21 C22 1.4418 115.28 176.64 108.60 1.5290 +IC C22 O21 *C21 O22 1.5290 108.60 179.59 126.50 1.2169 +IC O21 C21 C22 C23 1.3209 108.60 -179.01 112.27 1.5451 +IC C23 C21 *C22 H2R 1.5451 112.27 -121.28 107.76 1.1092 +IC H2R C21 *C22 H2S 1.1092 107.76 -117.26 107.89 1.1091 +IC C1 C2 C3 O31 1.5486 111.26 173.79 112.94 1.4459 +IC O31 C2 *C3 HX 1.4459 112.94 126.42 109.02 1.1150 +IC HX C2 *C3 HY 1.1150 109.02 114.46 106.69 1.1125 +IC C2 C3 O31 C31 1.5597 112.94 88.29 114.93 1.3313 +IC C3 O31 C31 C32 1.4459 114.93 -173.14 108.62 1.5287 +IC C32 O31 *C31 O32 1.5287 108.62 -178.86 125.93 1.2161 +IC O31 C31 C32 C33 1.3313 108.62 -179.25 112.61 1.5449 +IC C33 C31 *C32 H2X 1.5449 112.61 -120.75 107.37 1.1102 +IC H2X C31 *C32 H2Y 1.1102 107.37 -117.25 108.05 1.1083 +IC C21 C22 C23 C24 1.5290 112.27 -178.80 112.39 1.5341 +IC C24 C22 *C23 H3R 1.5341 112.39 -121.30 109.66 1.1143 +IC H3R C22 *C23 H3S 1.1143 109.66 -117.71 109.63 1.1148 +IC C22 C23 C24 C25 1.5451 112.39 179.92 112.37 1.5348 +IC C25 C23 *C24 H4R 1.5348 112.37 -121.09 109.19 1.1134 +IC H4R C23 *C24 H4S 1.1134 109.19 -117.63 109.29 1.1131 +IC C23 C24 C25 C26 1.5341 112.37 -179.65 112.86 1.5347 +IC C26 C24 *C25 H5R 1.5347 112.86 -121.43 109.08 1.1132 +IC H5R C24 *C25 H5S 1.1132 109.08 -117.25 109.07 1.1134 +IC C24 C25 C26 C27 1.5348 112.86 -179.97 112.46 1.5357 +IC C27 C25 *C26 H6R 1.5357 112.46 -121.19 109.17 1.1131 +IC H6R C25 *C26 H6S 1.1131 109.17 -117.50 109.15 1.1129 +IC C25 C26 C27 C28 1.5347 112.46 179.27 112.54 1.5398 +IC C28 C26 *C27 H7R 1.5398 112.54 -121.63 108.44 1.1137 +IC H7R C26 *C27 H7S 1.1137 108.44 -116.90 108.70 1.1141 +IC C26 C27 C28 C29 1.5357 112.54 -178.53 111.36 1.5099 +IC C29 C27 *C28 H8R 1.5099 111.36 -123.49 107.78 1.1133 +IC H8R C27 *C28 H8S 1.1133 107.78 -115.41 108.52 1.1127 +IC C27 C28 C29 C210 1.5398 111.36 -121.90 126.64 1.3464 +IC C210 C28 *C29 H91 1.3464 126.64 178.40 114.63 1.1012 +IC C28 C29 C210 C211 1.5099 126.64 -1.49 126.31 1.5089 +IC C211 C29 *C210 H101 1.5089 126.31 -179.72 118.80 1.1013 +IC C29 C210 C211 C212 1.3464 126.31 89.31 112.19 1.5394 +IC C212 C210 *C211 H11R 1.5394 112.19 -121.31 111.20 1.1134 +IC H11R C210 *C211 H11S 1.1134 111.20 -117.51 109.99 1.1127 +IC C210 C211 C212 C213 1.5089 112.19 -179.78 112.31 1.5354 +IC C213 C211 *C212 H12R 1.5354 112.31 -121.28 109.81 1.1134 +IC H12R C211 *C212 H12S 1.1134 109.81 -118.01 109.39 1.1144 +IC C211 C212 C213 C214 1.5394 112.31 179.16 112.70 1.5346 +IC C214 C212 *C213 H13R 1.5346 112.70 -121.26 109.08 1.1132 +IC H13R C212 *C213 H13S 1.1132 109.08 -117.39 109.07 1.1131 +IC C212 C213 C214 C215 1.5354 112.70 179.34 112.55 1.5347 +IC C215 C213 *C214 H14R 1.5347 112.55 -121.30 109.14 1.1131 +IC H14R C213 *C214 H14S 1.1131 109.14 -117.39 109.08 1.1133 +IC C213 C214 C215 C216 1.5346 112.55 179.77 112.71 1.5347 +IC C216 C214 *C215 H15R 1.5347 112.71 -121.31 109.08 1.1132 +IC H15R C214 *C215 H15S 1.1132 109.08 -117.38 109.06 1.1132 +IC C214 C215 C216 C217 1.5347 112.71 179.71 112.62 1.5341 +IC C217 C215 *C216 H16R 1.5341 112.62 -121.30 109.16 1.1132 +IC H16R C215 *C216 H16S 1.1132 109.16 -117.41 109.13 1.1133 +IC C215 C216 C217 C218 1.5347 112.62 179.90 113.34 1.5308 +IC C218 C216 *C217 H17R 1.5308 113.34 -121.66 108.75 1.1141 +IC H17R C216 *C217 H17S 1.1141 108.75 -116.66 108.75 1.1141 +IC C216 C217 C218 H18R 1.5341 113.34 -60.00 110.46 1.1113 +IC H18R C217 *C218 H18S 1.1113 110.46 119.87 110.48 1.1112 +IC H18R C217 *C218 H18T 1.1113 110.46 -120.05 110.61 1.1112 +IC C31 C32 C33 C34 1.5287 112.61 -178.86 112.01 1.5338 +IC C34 C32 *C33 H3X 1.5338 112.01 -121.48 109.83 1.1138 +IC H3X C32 *C33 H3Y 1.1138 109.83 -117.75 109.42 1.1150 +IC C32 C33 C34 C35 1.5449 112.01 179.84 112.77 1.5347 +IC C35 C33 *C34 H4X 1.5347 112.77 -121.17 108.96 1.1136 +IC H4X C33 *C34 H4Y 1.1136 108.96 -117.41 109.17 1.1130 +IC C33 C34 C35 C36 1.5338 112.77 -179.85 112.41 1.5346 +IC C36 C34 *C35 H5X 1.5346 112.41 -121.34 109.12 1.1131 +IC H5X C34 *C35 H5Y 1.1131 109.12 -117.37 109.10 1.1134 +IC C34 C35 C36 C37 1.5347 112.41 -179.32 112.86 1.5347 +IC C37 C35 *C36 H6X 1.5347 112.86 -121.41 109.03 1.1133 +IC H6X C35 *C36 H6Y 1.1133 109.03 -117.30 109.00 1.1132 +IC C35 C36 C37 C38 1.5346 112.86 179.55 112.41 1.5347 +IC C38 C36 *C37 H7X 1.5347 112.41 -121.18 109.06 1.1132 +IC H7X C36 *C37 H7Y 1.1132 109.06 -117.42 109.19 1.1132 +IC C36 C37 C38 C39 1.5347 112.41 -178.88 112.84 1.5346 +IC C39 C37 *C38 H8X 1.5346 112.84 -121.50 109.09 1.1132 +IC H8X C37 *C38 H8Y 1.1132 109.09 -117.30 108.97 1.1133 +IC C37 C38 C39 C310 1.5347 112.84 179.23 112.47 1.5348 +IC C310 C38 *C39 H9X 1.5348 112.47 -121.14 109.05 1.1132 +IC H9X C38 *C39 H9Y 1.1132 109.05 -117.44 109.20 1.1131 +IC C38 C39 C310 C311 1.5346 112.47 -178.98 112.76 1.5346 +IC C311 C39 *C310 H10X 1.5346 112.76 -121.46 109.11 1.1132 +IC H10X C39 *C310 H10Y 1.1132 109.11 -117.33 109.01 1.1133 +IC C39 C310 C311 C312 1.5348 112.76 179.33 112.56 1.5348 +IC C312 C310 *C311 H11X 1.5348 112.56 -121.19 109.07 1.1132 +IC H11X C310 *C311 H11Y 1.1132 109.07 -117.41 109.15 1.1131 +IC C310 C311 C312 C313 1.5346 112.56 -179.57 112.68 1.5346 +IC C313 C311 *C312 H12X 1.5346 112.68 -121.37 109.11 1.1132 +IC H12X C311 *C312 H12Y 1.1132 109.11 -117.37 109.06 1.1132 +IC C311 C312 C313 C314 1.5348 112.68 179.70 112.62 1.5348 +IC C314 C312 *C313 H13X 1.5348 112.62 -121.28 109.09 1.1132 +IC H13X C312 *C313 H13Y 1.1132 109.09 -117.40 109.09 1.1132 +IC C312 C313 C314 C315 1.5346 112.62 179.93 112.69 1.5340 +IC C315 C313 *C314 H14X 1.5340 112.69 -121.31 109.12 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.12 -117.38 109.12 1.1132 +IC C313 C314 C315 C316 1.5348 112.69 179.95 113.32 1.5309 +IC C316 C314 *C315 H15X 1.5309 113.32 -121.68 108.76 1.1141 +IC H15X C314 *C315 H15Y 1.1141 108.76 -116.66 108.75 1.1141 +IC C314 C315 C316 H16X 1.5340 113.32 -60.01 110.46 1.1113 +IC H16X C315 *C316 H16Y 1.1113 110.46 119.87 110.46 1.1113 +IC H16X C315 *C316 H16Z 1.1113 110.46 -120.07 110.61 1.1113 + +RESI POPE 0.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylethanolamine +! +! Palmitoyl - CH2 +! | +! Oleyl - CH +! | +! CH2 - PO4 - CH2 - CH2 - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL2 0.13 ! | +ATOM H12A HAL2 0.09 ! H12A--C12---H12B +ATOM H12B HAL2 0.09 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O11 OSLP -0.57 ! / \ alpha2 +ATOM O12 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H91 HEL1 0.15 ! H91 ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H101 HEL1 0.15 ! H101---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 C1 O11 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H91 +DOUBLE C29 C210 +BOND C210 H101 C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.5078 111.09 68.79 110.33 1.4254 +IC C11 N *C12 H12A 1.5400 111.09 -122.33 108.17 1.1079 +IC H12A N *C12 H12B 1.1079 108.17 -118.40 107.74 1.1112 +IC C11 C12 N HN1 1.5400 111.09 -35.27 106.06 1.0664 +IC HN1 C12 *N HN2 1.0664 106.06 114.05 112.10 1.0358 +IC HN1 C12 *N HN3 1.0664 106.06 -118.21 113.62 1.0353 +IC O12 C12 *C11 H11A 1.4254 110.33 -126.01 111.43 1.1173 +IC H11A C12 *C11 H11B 1.1173 111.43 -116.40 108.25 1.1146 +IC C12 C11 O12 P 1.5400 110.33 -98.67 122.01 1.5838 +IC C11 O12 P O11 1.4254 122.01 175.28 101.96 1.5733 +IC O11 O12 *P O13 1.5733 101.96 118.35 108.16 1.4702 +IC O11 O12 *P O14 1.5733 101.96 -114.83 104.73 1.4823 +IC O12 P O11 C1 1.5838 101.96 61.31 122.26 1.4287 +IC P O11 C1 C2 1.5733 122.26 -120.45 111.00 1.5491 +IC C2 O11 *C1 HA 1.5491 111.00 -118.16 108.31 1.1134 +IC HA O11 *C1 HB 1.1134 108.31 -118.72 113.73 1.1170 +IC O11 C1 C2 O21 1.4287 111.00 -170.08 107.01 1.4406 +IC O21 C1 *C2 C3 1.4406 107.01 -121.48 111.36 1.5593 !defines S chirality +IC C3 C1 *C2 HS 1.5593 111.36 -118.41 106.90 1.1168 !defines S chirality +IC C1 C2 O21 C21 1.5491 107.01 151.66 115.21 1.3219 +IC C2 O21 C21 C22 1.4406 115.21 176.14 108.47 1.5289 +IC C22 O21 *C21 O22 1.5289 108.47 179.75 126.36 1.2176 +IC O21 C21 C22 C23 1.3219 108.47 -177.19 112.65 1.5452 +IC C23 C21 *C22 H2R 1.5452 112.65 -121.46 107.75 1.1093 +IC H2R C21 *C22 H2S 1.1093 107.75 -117.05 107.80 1.1094 +IC C1 C2 C3 O31 1.5491 111.36 174.62 112.78 1.4451 +IC O31 C2 *C3 HX 1.4451 112.78 126.20 108.61 1.1134 +IC HX C2 *C3 HY 1.1134 108.61 114.63 106.76 1.1126 +IC C2 C3 O31 C31 1.5593 112.78 94.47 115.64 1.3298 +IC C3 O31 C31 C32 1.4451 115.64 -170.85 108.57 1.5287 +IC C32 O31 *C31 O32 1.5287 108.57 -178.35 125.82 1.2178 +IC O31 C31 C32 C33 1.3298 108.57 176.09 113.01 1.5453 +IC C33 C31 *C32 H2X 1.5453 113.01 -120.86 107.43 1.1106 +IC H2X C31 *C32 H2Y 1.1106 107.43 -117.02 107.94 1.1084 +IC C21 C22 C23 C24 1.5289 112.65 179.22 112.12 1.5344 +IC C24 C22 *C23 H3R 1.5344 112.12 -120.98 109.71 1.1144 +IC H3R C22 *C23 H3S 1.1144 109.71 -117.88 109.69 1.1144 +IC C22 C23 C24 C25 1.5452 112.12 179.62 112.63 1.5348 +IC C25 C23 *C24 H4R 1.5348 112.63 -121.34 109.27 1.1133 +IC H4R C23 *C24 H4S 1.1133 109.27 -117.46 109.10 1.1131 +IC C23 C24 C25 C26 1.5344 112.63 177.81 112.75 1.5350 +IC C26 C24 *C25 H5R 1.5350 112.75 -121.19 109.09 1.1132 +IC H5R C24 *C25 H5S 1.1132 109.09 -117.33 109.08 1.1133 +IC C24 C25 C26 C27 1.5348 112.75 179.27 112.53 1.5359 +IC C27 C25 *C26 H6R 1.5359 112.53 -121.31 109.26 1.1132 +IC H6R C25 *C26 H6S 1.1132 109.26 -117.44 109.05 1.1132 +IC C25 C26 C27 C28 1.5350 112.53 177.65 112.47 1.5399 +IC C28 C26 *C27 H7R 1.5399 112.47 -121.59 108.56 1.1135 +IC H7R C26 *C27 H7S 1.1135 108.56 -116.88 108.73 1.1139 +IC C26 C27 C28 C29 1.5359 112.47 -179.09 111.48 1.5100 +IC C29 C27 *C28 H8R 1.5100 111.48 -123.55 107.71 1.1131 +IC H8R C27 *C28 H8S 1.1131 107.71 -115.31 108.52 1.1127 +IC C27 C28 C29 C210 1.5399 111.48 -120.51 126.65 1.3465 +IC C210 C28 *C29 H91 1.3465 126.65 178.55 114.65 1.1012 +IC C28 C29 C210 C211 1.5100 126.65 -1.33 126.32 1.5088 +IC C211 C29 *C210 H101 1.5088 126.32 -179.89 118.81 1.1013 +IC C29 C210 C211 C212 1.3465 126.32 90.84 112.10 1.5393 +IC C212 C210 *C211 H11R 1.5393 112.10 -121.27 111.29 1.1133 +IC H11R C210 *C211 H11S 1.1133 111.29 -117.47 110.08 1.1126 +IC C210 C211 C212 C213 1.5088 112.10 -179.38 112.20 1.5348 +IC C213 C211 *C212 H12R 1.5348 112.20 -121.32 109.91 1.1132 +IC H12R C211 *C212 H12S 1.1132 109.91 -118.08 109.39 1.1144 +IC C211 C212 C213 C214 1.5393 112.20 178.10 112.82 1.5344 +IC C214 C212 *C213 H13R 1.5344 112.82 -121.13 108.97 1.1134 +IC H13R C212 *C213 H13S 1.1134 108.97 -117.33 109.12 1.1130 +IC C212 C213 C214 C215 1.5348 112.82 179.61 112.29 1.5344 +IC C215 C213 *C214 H14R 1.5344 112.29 -121.35 109.32 1.1131 +IC H14R C213 *C214 H14S 1.1131 109.32 -117.49 109.04 1.1133 +IC C213 C214 C215 C216 1.5344 112.29 178.10 112.83 1.5343 +IC C216 C214 *C215 H15R 1.5343 112.83 -121.22 109.06 1.1133 +IC H15R C214 *C215 H15S 1.1133 109.06 -117.27 109.05 1.1132 +IC C214 C215 C216 C217 1.5344 112.83 179.20 112.48 1.5338 +IC C217 C215 *C216 H16R 1.5338 112.48 -121.30 109.23 1.1131 +IC H16R C215 *C216 H16S 1.1131 109.23 -117.48 109.17 1.1133 +IC C215 C216 C217 C218 1.5343 112.48 179.30 113.32 1.5307 +IC C218 C216 *C217 H17R 1.5307 113.32 -121.67 108.76 1.1142 +IC H17R C216 *C217 H17S 1.1142 108.76 -116.60 108.71 1.1141 +IC C216 C217 C218 H18R 1.5338 113.32 -60.32 110.45 1.1114 +IC H18R C217 *C218 H18S 1.1114 110.45 119.86 110.49 1.1113 +IC H18R C217 *C218 H18T 1.1114 110.45 -120.04 110.58 1.1112 +IC C31 C32 C33 C34 1.5287 113.01 -179.36 111.84 1.5345 +IC C34 C32 *C33 H3X 1.5345 111.84 -121.48 110.04 1.1135 +IC H3X C32 *C33 H3Y 1.1135 110.04 -117.95 109.39 1.1149 +IC C32 C33 C34 C35 1.5453 111.84 178.35 112.93 1.5350 +IC C35 C33 *C34 H4X 1.5350 112.93 -121.06 108.92 1.1138 +IC H4X C33 *C34 H4Y 1.1138 108.92 -117.32 109.20 1.1130 +IC C33 C34 C35 C36 1.5345 112.93 -179.86 112.46 1.5352 +IC C36 C34 *C35 H5X 1.5352 112.46 -121.45 109.25 1.1129 +IC H5X C34 *C35 H5Y 1.1129 109.25 -117.43 109.01 1.1134 +IC C34 C35 C36 C37 1.5350 112.46 179.21 112.88 1.5352 +IC C37 C35 *C36 H6X 1.5352 112.88 -121.25 109.00 1.1134 +IC H6X C35 *C36 H6Y 1.1134 109.00 -117.27 109.08 1.1131 +IC C35 C36 C37 C38 1.5352 112.88 179.79 112.50 1.5352 +IC C38 C36 *C37 H7X 1.5352 112.50 -121.35 109.17 1.1130 +IC H7X C36 *C37 H7Y 1.1130 109.17 -117.42 109.08 1.1132 +IC C36 C37 C38 C39 1.5352 112.50 179.41 112.91 1.5352 +IC C39 C37 *C38 H8X 1.5352 112.91 -121.30 109.04 1.1133 +IC H8X C37 *C38 H8Y 1.1133 109.04 -117.27 109.05 1.1132 +IC C37 C38 C39 C310 1.5352 112.91 179.74 112.46 1.5353 +IC C310 C38 *C39 H9X 1.5353 112.46 -121.33 109.17 1.1131 +IC H9X C38 *C39 H9Y 1.1131 109.17 -117.42 109.10 1.1132 +IC C38 C39 C310 C311 1.5352 112.46 179.50 112.91 1.5350 +IC C311 C39 *C310 H10X 1.5350 112.91 -121.32 109.05 1.1133 +IC H10X C39 *C310 H10Y 1.1133 109.05 -117.29 109.05 1.1132 +IC C39 C310 C311 C312 1.5353 112.91 179.80 112.52 1.5354 +IC C312 C310 *C311 H11X 1.5354 112.52 -121.32 109.16 1.1131 +IC H11X C310 *C311 H11Y 1.1131 109.16 -117.41 109.11 1.1132 +IC C310 C311 C312 C313 1.5350 112.52 179.66 112.78 1.5349 +IC C313 C311 *C312 H12X 1.5349 112.78 -121.30 109.08 1.1133 +IC H12X C311 *C312 H12Y 1.1133 109.08 -117.35 109.09 1.1132 +IC C311 C312 C313 C314 1.5354 112.78 179.95 112.66 1.5353 +IC C314 C312 *C313 H13X 1.5353 112.66 -121.33 109.10 1.1131 +IC H13X C312 *C313 H13Y 1.1131 109.10 -117.38 109.07 1.1132 +IC C312 C313 C314 C315 1.5349 112.66 179.95 112.69 1.5341 +IC C315 C313 *C314 H14X 1.5341 112.69 -121.30 109.17 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.17 -117.38 109.15 1.1132 +IC C313 C314 C315 C316 1.5353 112.69 179.98 113.37 1.5312 +IC C316 C314 *C315 H15X 1.5312 113.37 -121.71 108.74 1.1141 +IC H15X C314 *C315 H15Y 1.1141 108.74 -116.61 108.74 1.1141 +IC C314 C315 C316 H16X 1.5341 113.37 -59.94 110.51 1.1113 +IC H16X C315 *C316 H16Y 1.1113 110.51 119.91 110.52 1.1113 +IC H16X C315 *C316 H16Z 1.1113 110.51 -120.06 110.58 1.1112 + +RESI POPS -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylserine +! +! Palmitoyl - CH2 +! | (-) +! Oleoyl - CH CO2 +! | (-) | (+) +! CH2 - PO4 - CH2 - CH - NH3 +! +! Polar Head and glycerol backbone +GROUP ! +ATOM N NH3L -0.30 ! HN2 +ATOM HN1 HCL 0.33 ! | +ATOM HN2 HCL 0.33 ! | +ATOM HN3 HCL 0.33 ! | +ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 +ATOM H12A HBL 0.10 ! | +GROUP ! | O13A (-) +ATOM C13 CCL 0.34 ! | || +ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B +ATOM O13B OCL -0.67 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H91 HEL1 0.15 ! H91 ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H101 HEL1 0.15 ! H101---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND N HN1 N HN2 N HN3 N C12 +BOND O13B C13 C13 C12 +DOUBLE C13 O13A +BOND C12 H12A C12 C11 C1 O11 +BOND C11 H11A C11 H11B C11 O12 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H91 +DOUBLE C29 C210 +BOND C210 H101 C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A + +!IC table from IC generate, minimized geometry +IC N C12 C11 O12 1.4892 110.33 60.56 112.04 1.4390 +IC N C12 C13 O13B 1.4892 109.53 -177.41 117.87 1.2553 +IC C11 N *C12 C13 1.5611 110.33 -123.90 109.53 1.5407 +IC C13 N *C12 H12A 1.5407 109.53 -116.02 108.38 1.0781 +IC HN1 N C12 C11 1.0454 110.41 -117.56 110.33 1.5611 +IC HN1 C12 *N HN2 1.0454 110.41 121.15 108.26 1.0580 +IC HN1 C12 *N HN3 1.0454 110.41 -120.80 103.02 1.0474 +IC O13B C12 *C13 O13A 1.2553 117.87 177.95 118.17 1.2648 +IC O12 C12 *C11 H11A 1.4390 112.04 -126.32 109.67 1.1172 +IC H11A C12 *C11 H11B 1.1172 109.67 -114.74 107.27 1.1147 +IC C12 C11 O12 P 1.5611 112.04 -98.86 120.96 1.5875 +IC C11 O12 P O11 1.4390 120.96 147.32 102.15 1.5764 +IC O11 O12 *P O13 1.5764 102.15 117.22 109.94 1.4724 +IC O11 O12 *P O14 1.5764 102.15 -112.56 106.22 1.4823 +IC O12 P O11 C1 1.5875 102.15 37.44 124.60 1.4242 +IC P O11 C1 C2 1.5764 124.60 -116.16 109.98 1.5498 +IC C2 O11 *C1 HA 1.5498 109.98 -117.32 107.50 1.1131 +IC HA O11 *C1 HB 1.1131 107.50 -118.29 113.74 1.1147 +IC O11 C1 C2 O21 1.4242 109.98 -146.90 108.63 1.4417 +IC O21 C1 *C2 C3 1.4417 108.63 -122.13 111.53 1.5568 !defines S chirality +IC C3 C1 *C2 HS 1.5568 111.53 -118.09 105.71 1.1179 !defines S chirality +IC C1 C2 O21 C21 1.5498 108.63 151.73 114.74 1.3222 +IC C2 O21 C21 C22 1.4417 114.74 173.79 108.64 1.5288 +IC C22 O21 *C21 O22 1.5288 108.64 -179.69 126.47 1.2177 +IC O21 C21 C22 C23 1.3222 108.64 178.90 112.26 1.5451 +IC C23 C21 *C22 H2R 1.5451 112.26 -121.78 108.06 1.1089 +IC H2R C21 *C22 H2S 1.1089 108.06 -117.20 107.52 1.1095 +IC C1 C2 C3 O31 1.5498 111.53 -171.28 112.79 1.4438 +IC O31 C2 *C3 HX 1.4438 112.79 125.24 109.10 1.1078 +IC HX C2 *C3 HY 1.1078 109.10 114.68 107.27 1.1126 +IC C2 C3 O31 C31 1.5568 112.79 83.27 115.09 1.3297 +IC C3 O31 C31 C32 1.4438 115.09 -171.75 108.79 1.5271 +IC C32 O31 *C31 O32 1.5271 108.79 -178.65 125.65 1.2211 +IC O31 C31 C32 C33 1.3297 108.79 161.87 112.85 1.5450 +IC C33 C31 *C32 H2X 1.5450 112.85 -120.68 107.68 1.1109 +IC H2X C31 *C32 H2Y 1.1109 107.68 -117.29 107.91 1.1085 +IC C21 C22 C23 C24 1.5288 112.26 175.83 112.36 1.5338 +IC C24 C22 *C23 H3R 1.5338 112.36 -120.78 109.67 1.1148 +IC H3R C22 *C23 H3S 1.1148 109.67 -117.71 109.57 1.1142 +IC C22 C23 C24 C25 1.5451 112.36 178.77 112.41 1.5346 +IC C25 C23 *C24 H4R 1.5346 112.41 -121.33 109.33 1.1132 +IC H4R C23 *C24 H4S 1.1132 109.33 -117.52 109.03 1.1133 +IC C23 C24 C25 C26 1.5338 112.41 176.76 112.74 1.5344 +IC C26 C24 *C25 H5R 1.5344 112.74 -121.22 109.09 1.1134 +IC H5R C24 *C25 H5S 1.1134 109.09 -117.24 108.99 1.1133 +IC C24 C25 C26 C27 1.5346 112.74 177.93 112.55 1.5355 +IC C27 C25 *C26 H6R 1.5355 112.55 -121.24 109.21 1.1132 +IC H6R C25 *C26 H6S 1.1132 109.21 -117.45 108.99 1.1131 +IC C25 C26 C27 C28 1.5344 112.55 177.53 112.38 1.5395 +IC C28 C26 *C27 H7R 1.5395 112.38 -121.60 108.62 1.1136 +IC H7R C26 *C27 H7S 1.1136 108.62 -116.96 108.55 1.1141 +IC C26 C27 C28 C29 1.5355 112.38 179.04 111.48 1.5099 +IC C29 C27 *C28 H8R 1.5099 111.48 -123.40 107.63 1.1134 +IC H8R C27 *C28 H8S 1.1134 107.63 -115.31 108.46 1.1127 +IC C27 C28 C29 C210 1.5395 111.48 -124.52 126.42 1.3464 +IC C210 C28 *C29 H91 1.3464 126.42 178.24 114.73 1.1013 +IC C28 C29 C210 C211 1.5099 126.42 -1.71 126.08 1.5090 +IC C211 C29 *C210 H101 1.5090 126.08 -179.55 118.87 1.1011 +IC C29 C210 C211 C212 1.3464 126.08 89.09 112.29 1.5394 +IC C212 C210 *C211 H11R 1.5394 112.29 -121.07 111.01 1.1135 +IC H11R C210 *C211 H11S 1.1135 111.01 -117.45 110.16 1.1125 +IC C210 C211 C212 C213 1.5090 112.29 -176.91 112.28 1.5354 +IC C213 C211 *C212 H12R 1.5354 112.28 -121.60 109.80 1.1130 +IC H12R C211 *C212 H12S 1.1130 109.80 -117.99 109.42 1.1146 +IC C211 C212 C213 C214 1.5394 112.28 179.36 112.72 1.5346 +IC C214 C212 *C213 H13R 1.5346 112.72 -121.06 108.92 1.1134 +IC H13R C212 *C213 H13S 1.1134 108.92 -117.38 109.19 1.1129 +IC C212 C213 C214 C215 1.5354 112.72 -178.89 112.54 1.5347 +IC C215 C213 *C214 H14R 1.5347 112.54 -121.45 109.16 1.1130 +IC H14R C213 *C214 H14S 1.1130 109.16 -117.40 109.07 1.1135 +IC C213 C214 C215 C216 1.5346 112.54 -180.00 112.69 1.5347 +IC C216 C214 *C215 H15R 1.5347 112.69 -121.21 109.00 1.1133 +IC H15R C214 *C215 H15S 1.1133 109.00 -117.38 109.14 1.1130 +IC C214 C215 C216 C217 1.5347 112.69 -179.46 112.66 1.5341 +IC C217 C215 *C216 H16R 1.5341 112.66 -121.40 109.16 1.1131 +IC H16R C215 *C216 H16S 1.1131 109.16 -117.37 109.09 1.1134 +IC C215 C216 C217 C218 1.5347 112.66 -179.98 113.32 1.5309 +IC C218 C216 *C217 H17R 1.5309 113.32 -121.60 108.70 1.1142 +IC H17R C216 *C217 H17S 1.1142 108.70 -116.66 108.79 1.1140 +IC C216 C217 C218 H18R 1.5341 113.32 -59.82 110.42 1.1115 +IC H18R C217 *C218 H18S 1.1115 110.42 119.85 110.47 1.1113 +IC H18R C217 *C218 H18T 1.1115 110.42 -120.03 110.61 1.1112 +IC C31 C32 C33 C34 1.5271 112.85 -177.68 111.59 1.5339 +IC C34 C32 *C33 H3X 1.5339 111.59 -121.61 110.20 1.1136 +IC H3X C32 *C33 H3Y 1.1136 110.20 -118.17 109.28 1.1150 +IC C32 C33 C34 C35 1.5450 111.59 176.03 113.15 1.5347 +IC C35 C33 *C34 H4X 1.5347 113.15 -120.89 108.78 1.1139 +IC H4X C33 *C34 H4Y 1.1139 108.78 -117.26 109.17 1.1131 +IC C33 C34 C35 C36 1.5339 113.15 -179.37 112.00 1.5345 +IC C36 C34 *C35 H5X 1.5345 112.00 -121.50 109.37 1.1129 +IC H5X C34 *C35 H5Y 1.1129 109.37 -117.56 109.01 1.1134 +IC C34 C35 C36 C37 1.5347 112.00 177.84 113.27 1.5346 +IC C37 C35 *C36 H6X 1.5346 113.27 -121.22 108.84 1.1135 +IC H6X C35 *C36 H6Y 1.1135 108.84 -117.10 108.96 1.1132 +IC C35 C36 C37 C38 1.5345 113.27 -179.66 111.94 1.5346 +IC C38 C36 *C37 H7X 1.5346 111.94 -121.33 109.26 1.1130 +IC H7X C36 *C37 H7Y 1.1130 109.26 -117.59 109.12 1.1132 +IC C36 C37 C38 C39 1.5346 111.94 179.12 113.27 1.5344 +IC C39 C37 *C38 H8X 1.5344 113.27 -121.37 108.89 1.1134 +IC H8X C37 *C38 H8Y 1.1134 108.89 -117.09 108.92 1.1134 +IC C37 C38 C39 C310 1.5346 113.27 -179.84 111.99 1.5347 +IC C310 C38 *C39 H9X 1.5347 111.99 -121.24 109.21 1.1130 +IC H9X C38 *C39 H9Y 1.1130 109.21 -117.59 109.19 1.1131 +IC C38 C39 C310 C311 1.5344 111.99 179.85 113.15 1.5343 +IC C311 C39 *C310 H10X 1.5343 113.15 -121.44 108.93 1.1134 +IC H10X C39 *C310 H10Y 1.1134 108.93 -117.13 108.92 1.1134 +IC C39 C310 C311 C312 1.5347 113.15 -179.98 112.17 1.5348 +IC C312 C310 *C311 H11X 1.5348 112.17 -121.21 109.15 1.1131 +IC H11X C310 *C311 H11Y 1.1131 109.15 -117.55 109.19 1.1131 +IC C310 C311 C312 C313 1.5343 112.17 -179.66 112.96 1.5343 +IC C313 C311 *C312 H12X 1.5343 112.96 -121.42 109.01 1.1133 +IC H12X C311 *C312 H12Y 1.1133 109.01 -117.23 109.00 1.1133 +IC C311 C312 C313 C314 1.5348 112.96 -179.93 112.38 1.5349 +IC C314 C312 *C313 H13X 1.5349 112.38 -121.24 109.09 1.1131 +IC H13X C312 *C313 H13Y 1.1131 109.09 -117.47 109.14 1.1131 +IC C312 C313 C314 C315 1.5343 112.38 -179.68 112.83 1.5337 +IC C315 C313 *C314 H14X 1.5337 112.83 -121.38 109.07 1.1133 +IC H14X C313 *C314 H14Y 1.1133 109.07 -117.29 109.07 1.1133 +IC C313 C314 C315 C316 1.5349 112.83 -179.98 113.22 1.5309 +IC C316 C314 *C315 H15X 1.5309 113.22 -121.63 108.75 1.1141 +IC H15X C314 *C315 H15Y 1.1141 108.75 -116.70 108.78 1.1141 +IC C314 C315 C316 H16X 1.5337 113.22 -59.85 110.43 1.1113 +IC H16X C315 *C316 H16Y 1.1113 110.43 119.83 110.44 1.1113 +IC H16X C315 *C316 H16Z 1.1113 110.43 -120.08 110.63 1.1111 + +RESI POPA -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidic acid +! +! Palmitoyl - CH2 +! | +! Oleyl - CH +! | (-) +! CH2 - PO4 - H +! +! Polar Head and glycerol backbone +GROUP ! H12 + ! | +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.82 ! \ / alpha3 +ATOM O14 O2L -0.82 ! P (+) +ATOM O12 OHL -0.68 ! / \ alpha2 +ATOM H12 HOL 0.34 ! (-) O14 O11 +ATOM O11 OSLP -0.62 ! | +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H91 HEL1 0.15 ! H91 ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H101 HEL1 0.15 ! H101---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND O12 P P O11 P O13 P O14 +BOND O12 H12 O11 C1 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H91 +DOUBLE C29 C210 +BOND C210 H101 C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC H12 O12 P O11 0.9603 104.90 175.02 104.77 1.5790 +IC O12 O11 *P O13 1.5667 104.77 111.35 112.54 1.4699 +IC O12 O11 *P O14 1.5667 104.77 -111.29 111.81 1.4718 +IC O12 P O11 C1 1.5667 104.77 74.19 120.92 1.4311 +IC P O11 C1 C2 1.5790 120.92 -130.06 110.78 1.5478 +IC C2 O11 *C1 HA 1.5478 110.78 -120.11 109.49 1.1119 +IC HA O11 *C1 HB 1.1119 109.49 -119.44 112.98 1.1188 +IC O11 C1 C2 O21 1.4311 110.78 170.72 106.82 1.4423 +IC O21 C1 *C2 C3 1.4423 106.82 -120.90 110.73 1.5605 !defines S chirality +IC C3 C1 *C2 HS 1.5605 110.73 -118.02 107.55 1.1160 !defines S chirality +IC C1 C2 O21 C21 1.5478 106.82 152.06 115.88 1.3149 +IC C2 O21 C21 C22 1.4423 115.88 174.71 108.37 1.5300 +IC C22 O21 *C21 O22 1.5300 108.37 179.81 126.94 1.2175 +IC O21 C21 C22 C23 1.3149 108.37 -178.59 112.34 1.5450 +IC C23 C21 *C22 H2R 1.5450 112.34 -121.58 107.75 1.1090 +IC H2R C21 *C22 H2S 1.1090 107.75 -117.05 107.65 1.1093 +IC C1 C2 C3 O31 1.5478 110.73 171.60 113.11 1.4470 +IC O31 C2 *C3 HX 1.4470 113.11 126.56 109.07 1.1156 +IC HX C2 *C3 HY 1.1156 109.07 114.23 106.54 1.1130 +IC C2 C3 O31 C31 1.5605 113.11 86.70 115.13 1.3282 +IC C3 O31 C31 C32 1.4470 115.13 -175.02 108.29 1.5304 +IC C32 O31 *C31 O32 1.5304 108.29 -179.30 126.46 1.2152 +IC O31 C31 C32 C33 1.3282 108.29 178.67 112.57 1.5449 +IC C33 C31 *C32 H2X 1.5449 112.57 -120.87 107.35 1.1099 +IC H2X C31 *C32 H2Y 1.1099 107.35 -117.25 107.83 1.1084 +IC C21 C22 C23 C24 1.5300 112.34 179.69 112.29 1.5338 +IC C24 C22 *C23 H3R 1.5338 112.29 -121.16 109.58 1.1143 +IC H3R C22 *C23 H3S 1.1143 109.58 -117.64 109.55 1.1144 +IC C22 C23 C24 C25 1.5450 112.29 179.90 112.52 1.5347 +IC C25 C23 *C24 H4R 1.5347 112.52 -121.27 109.11 1.1133 +IC H4R C23 *C24 H4S 1.1133 109.11 -117.44 109.11 1.1133 +IC C23 C24 C25 C26 1.5338 112.52 179.93 112.62 1.5345 +IC C26 C24 *C25 H5R 1.5345 112.62 -121.39 109.04 1.1132 +IC H5R C24 *C25 H5S 1.1132 109.04 -117.27 109.05 1.1133 +IC C24 C25 C26 C27 1.5347 112.62 -179.86 112.65 1.5355 +IC C27 C25 *C26 H6R 1.5355 112.65 -121.31 109.06 1.1132 +IC H6R C25 *C26 H6S 1.1132 109.06 -117.35 109.04 1.1131 +IC C25 C26 C27 C28 1.5345 112.65 179.79 112.33 1.5397 +IC C28 C26 *C27 H7R 1.5397 112.33 -121.64 108.44 1.1137 +IC H7R C26 *C27 H7S 1.1137 108.44 -116.96 108.77 1.1140 +IC C26 C27 C28 C29 1.5355 112.33 -177.65 111.53 1.5098 +IC C29 C27 *C28 H8R 1.5098 111.53 -123.76 107.67 1.1128 +IC H8R C27 *C28 H8S 1.1128 107.67 -115.16 108.45 1.1128 +IC C27 C28 C29 C210 1.5397 111.53 -118.93 126.95 1.3468 +IC C210 C28 *C29 H91 1.3468 126.95 178.64 114.42 1.1012 +IC C28 C29 C210 C211 1.5098 126.95 -1.06 126.70 1.5093 +IC C211 C29 *C210 H101 1.5093 126.70 179.97 118.62 1.1011 +IC C29 C210 C211 C212 1.3468 126.70 96.43 111.97 1.5393 +IC C212 C210 *C211 H11R 1.5393 111.97 -121.33 111.63 1.1129 +IC H11R C210 *C211 H11S 1.1129 111.63 -117.66 109.97 1.1125 +IC C210 C211 C212 C213 1.5093 111.97 -179.20 112.31 1.5355 +IC C213 C211 *C212 H12R 1.5355 112.31 -121.28 109.77 1.1133 +IC H12R C211 *C212 H12S 1.1133 109.77 -118.03 109.44 1.1145 +IC C211 C212 C213 C214 1.5393 112.31 -179.38 112.67 1.5346 +IC C214 C212 *C213 H13R 1.5346 112.67 -121.30 109.02 1.1133 +IC H13R C212 *C213 H13S 1.1133 109.02 -117.38 109.09 1.1129 +IC C212 C213 C214 C215 1.5355 112.67 179.76 112.66 1.5349 +IC C215 C213 *C214 H14R 1.5349 112.66 -121.34 109.11 1.1131 +IC H14R C213 *C214 H14S 1.1131 109.11 -117.34 109.05 1.1134 +IC C213 C214 C215 C216 1.5346 112.66 -179.43 112.59 1.5348 +IC C216 C214 *C215 H15R 1.5348 112.59 -121.30 109.06 1.1133 +IC H15R C214 *C215 H15S 1.1133 109.06 -117.41 109.12 1.1130 +IC C214 C215 C216 C217 1.5349 112.59 -179.92 112.76 1.5340 +IC C217 C215 *C216 H16R 1.5340 112.76 -121.38 109.12 1.1131 +IC H16R C215 *C216 H16S 1.1131 109.12 -117.32 109.09 1.1134 +IC C215 C216 C217 C218 1.5348 112.76 -179.79 113.22 1.5309 +IC C218 C216 *C217 H17R 1.5309 113.22 -121.60 108.73 1.1142 +IC H17R C216 *C217 H17S 1.1142 108.73 -116.70 108.81 1.1140 +IC C216 C217 C218 H18R 1.5340 113.22 -59.81 110.41 1.1115 +IC H18R C217 *C218 H18S 1.1115 110.41 119.81 110.47 1.1113 +IC H18R C217 *C218 H18T 1.1115 110.41 -120.04 110.64 1.1111 +IC C31 C32 C33 C34 1.5304 112.57 -179.65 112.12 1.5339 +IC C34 C32 *C33 H3X 1.5339 112.12 -121.49 109.73 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.73 -117.57 109.29 1.1149 +IC C32 C33 C34 C35 1.5449 112.12 179.11 112.65 1.5346 +IC C35 C33 *C34 H4X 1.5346 112.65 -121.15 108.95 1.1134 +IC H4X C33 *C34 H4Y 1.1134 108.95 -117.42 109.10 1.1130 +IC C33 C34 C35 C36 1.5339 112.65 179.84 112.55 1.5345 +IC C36 C34 *C35 H5X 1.5345 112.55 -121.46 109.09 1.1132 +IC H5X C34 *C35 H5Y 1.1132 109.09 -117.21 108.95 1.1134 +IC C34 C35 C36 C37 1.5346 112.55 179.40 112.70 1.5345 +IC C37 C35 *C36 H6X 1.5345 112.70 -121.28 108.98 1.1132 +IC H6X C35 *C36 H6Y 1.1132 108.98 -117.31 109.01 1.1131 +IC C35 C36 C37 C38 1.5345 112.70 179.82 112.55 1.5346 +IC C38 C36 *C37 H7X 1.5346 112.55 -121.38 109.08 1.1132 +IC H7X C36 *C37 H7Y 1.1132 109.08 -117.30 109.01 1.1133 +IC C36 C37 C38 C39 1.5345 112.55 179.54 112.66 1.5345 +IC C39 C37 *C38 H8X 1.5345 112.66 -121.30 109.03 1.1132 +IC H8X C37 *C38 H8Y 1.1132 109.03 -117.33 109.03 1.1132 +IC C37 C38 C39 C310 1.5346 112.66 179.81 112.56 1.5345 +IC C310 C38 *C39 H9X 1.5345 112.56 -121.34 109.08 1.1132 +IC H9X C38 *C39 H9Y 1.1132 109.08 -117.34 109.04 1.1133 +IC C38 C39 C310 C311 1.5345 112.56 179.67 112.65 1.5345 +IC C311 C39 *C310 H10X 1.5345 112.65 -121.31 109.06 1.1132 +IC H10X C39 *C310 H10Y 1.1132 109.06 -117.34 109.05 1.1132 +IC C39 C310 C311 C312 1.5345 112.65 179.83 112.56 1.5345 +IC C312 C310 *C311 H11X 1.5345 112.56 -121.33 109.09 1.1132 +IC H11X C310 *C311 H11Y 1.1132 109.09 -117.36 109.07 1.1132 +IC C310 C311 C312 C313 1.5345 112.56 179.76 112.66 1.5345 +IC C313 C311 *C312 H12X 1.5345 112.66 -121.31 109.07 1.1132 +IC H12X C311 *C312 H12Y 1.1132 109.07 -117.35 109.06 1.1132 +IC C311 C312 C313 C314 1.5345 112.66 179.88 112.58 1.5347 +IC C314 C312 *C313 H13X 1.5347 112.58 -121.32 109.09 1.1132 +IC H13X C312 *C313 H13Y 1.1132 109.09 -117.37 109.07 1.1132 +IC C312 C313 C314 C315 1.5345 112.58 179.85 112.70 1.5339 +IC C315 C313 *C314 H14X 1.5339 112.70 -121.32 109.10 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.10 -117.34 109.09 1.1132 +IC C313 C314 C315 C316 1.5347 112.70 179.95 113.30 1.5309 +IC C316 C314 *C315 H15X 1.5309 113.30 -121.68 108.74 1.1141 +IC H15X C314 *C315 H15Y 1.1141 108.74 -116.64 108.74 1.1141 +IC C314 C315 C316 H16X 1.5339 113.30 -59.96 110.44 1.1113 +IC H16X C315 *C316 H16Y 1.1113 110.44 119.85 110.44 1.1113 +IC H16X C315 *C316 H16Z 1.1113 110.44 -120.07 110.60 1.1112 + +RESI POPG -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylglycerol +! +! Palmitoyl - CH2 +! | +! Oleoyl- CH +! | +! CH2 - PO4 - CH2 - CH(OH) - CH2OH +! +! Polar Head and glycerol backbone +GROUP ! +ATOM C13 CTL2 0.05 ! +ATOM H13A HAL2 0.09 ! H13A +ATOM H13B HAL2 0.09 ! | +ATOM OC3 OHL -0.65 ! | +ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 +GROUP ! | +ATOM C12 CTL1 0.14 ! | +ATOM H12A HAL1 0.09 ! | +ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 +ATOM HO2 HOL 0.42 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H91 HEL1 0.15 ! H91 ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H101 HEL1 0.15 ! H101---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL3 -0.27 ! | +ATOM H16X HAL3 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL3 0.09 ! | +ATOM H16Z HAL3 0.09 ! H16Z + +! Polar Head +BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 +BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H91 +DOUBLE C29 C210 +BOND C210 H101 C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 H16Z + +IMPR C21 O21 C22 O22 C31 O31 C32 O32 + +!IC table from IC generate, minimized geometry +IC C13 C12 C11 O12 1.5527 112.85 -172.43 115.75 1.4326 +IC OC3 C13 C12 C11 1.4270 111.28 66.71 112.85 1.5633 +IC C11 C13 *C12 OC2 1.5633 112.85 -123.90 110.15 1.4283 +IC OC3 C12 *C13 H13A 1.4270 111.28 119.84 108.43 1.1124 +IC OC3 C12 *C13 H13B 1.4270 111.28 -121.62 109.64 1.1108 +IC C12 C13 OC3 HO3 1.5527 111.28 31.95 102.00 0.9699 +IC OC2 C13 *C12 H12A 1.4283 110.15 -117.28 107.28 1.1148 +IC C13 C12 OC2 HO2 1.5527 110.15 -171.78 103.00 0.9822 +IC O12 C12 *C11 H11A 1.4326 115.75 -123.85 108.44 1.1130 +IC H11A C12 *C11 H11B 1.1130 108.44 -115.56 107.30 1.1122 +IC C12 C11 O12 P 1.5633 115.75 -47.69 121.24 1.5793 +IC C11 O12 P O11 1.4326 121.24 -163.05 101.81 1.5842 +IC O11 O12 *P O13 1.5842 101.81 115.87 108.46 1.4772 +IC O11 O12 *P O14 1.5842 101.81 -115.89 106.55 1.4794 +IC O12 P O11 C1 1.5793 101.81 52.06 120.97 1.4307 +IC P O11 C1 C2 1.5842 120.97 -123.35 111.16 1.5486 +IC C2 O11 *C1 HA 1.5486 111.16 -119.56 109.11 1.1121 +IC HA O11 *C1 HB 1.1121 109.11 -119.08 113.21 1.1182 +IC O11 C1 C2 O21 1.4307 111.16 174.21 106.66 1.4420 +IC O21 C1 *C2 C3 1.4420 106.66 -120.98 111.16 1.5605 !defines S chirality +IC C3 C1 *C2 HS 1.5605 111.16 -118.20 107.43 1.1163 !defines S chirality +IC C1 C2 O21 C21 1.5486 106.66 151.72 115.89 1.3162 +IC C2 O21 C21 C22 1.4420 115.89 174.64 108.39 1.5300 +IC C22 O21 *C21 O22 1.5300 108.39 179.62 126.87 1.2174 +IC O21 C21 C22 C23 1.3162 108.39 -178.91 112.40 1.5451 +IC C23 C21 *C22 H2R 1.5451 112.40 -121.55 107.75 1.1090 +IC H2R C21 *C22 H2S 1.1090 107.75 -117.07 107.65 1.1094 +IC C1 C2 C3 O31 1.5486 111.16 173.26 113.08 1.4465 +IC O31 C2 *C3 HX 1.4465 113.08 126.36 109.19 1.1155 +IC HX C2 *C3 HY 1.1155 109.19 114.42 106.70 1.1130 +IC C2 C3 O31 C31 1.5605 113.08 85.33 114.98 1.3287 +IC C3 O31 C31 C32 1.4465 114.98 -175.76 108.36 1.5299 +IC C32 O31 *C31 O32 1.5299 108.36 -179.46 126.35 1.2156 +IC O31 C31 C32 C33 1.3287 108.36 179.34 112.58 1.5448 +IC C33 C31 *C32 H2X 1.5448 112.58 -120.90 107.34 1.1099 +IC H2X C31 *C32 H2Y 1.1099 107.34 -117.24 107.84 1.1085 +IC C21 C22 C23 C24 1.5300 112.40 179.84 112.28 1.5340 +IC C24 C22 *C23 H3R 1.5340 112.28 -121.15 109.56 1.1144 +IC H3R C22 *C23 H3S 1.1144 109.56 -117.66 109.59 1.1144 +IC C22 C23 C24 C25 1.5451 112.28 -179.93 112.52 1.5348 +IC C25 C23 *C24 H4R 1.5348 112.52 -121.28 109.14 1.1133 +IC H4R C23 *C24 H4S 1.1133 109.14 -117.44 109.11 1.1133 +IC C23 C24 C25 C26 1.5340 112.52 179.89 112.69 1.5347 +IC C26 C24 *C25 H5R 1.5347 112.69 -121.36 109.01 1.1132 +IC H5R C24 *C25 H5S 1.1132 109.01 -117.25 109.07 1.1133 +IC C24 C25 C26 C27 1.5348 112.69 -179.62 112.61 1.5356 +IC C27 C25 *C26 H6R 1.5356 112.61 -121.31 109.08 1.1132 +IC H6R C25 *C26 H6S 1.1132 109.08 -117.38 109.05 1.1131 +IC C25 C26 C27 C28 1.5347 112.61 179.89 112.39 1.5398 +IC C28 C26 *C27 H7R 1.5398 112.39 -121.64 108.41 1.1137 +IC H7R C26 *C27 H7S 1.1137 108.41 -116.93 108.78 1.1140 +IC C26 C27 C28 C29 1.5356 112.39 -177.47 111.53 1.5098 +IC C29 C27 *C28 H8R 1.5098 111.53 -123.70 107.68 1.1128 +IC H8R C27 *C28 H8S 1.1128 107.68 -115.21 108.48 1.1128 +IC C27 C28 C29 C210 1.5398 111.53 -118.23 126.87 1.3467 +IC C210 C28 *C29 H91 1.3467 126.87 178.64 114.46 1.1012 +IC C28 C29 C210 C211 1.5098 126.87 -1.03 126.59 1.5093 +IC C211 C29 *C210 H101 1.5093 126.59 179.83 118.67 1.1011 +IC C29 C210 C211 C212 1.3467 126.59 93.85 111.91 1.5393 +IC C212 C210 *C211 H11R 1.5393 111.91 -121.29 111.52 1.1130 +IC H11R C210 *C211 H11S 1.1130 111.52 -117.67 110.00 1.1125 +IC C210 C211 C212 C213 1.5093 111.91 -179.44 112.42 1.5355 +IC C213 C211 *C212 H12R 1.5355 112.42 -121.31 109.78 1.1133 +IC H12R C211 *C212 H12S 1.1133 109.78 -117.99 109.39 1.1145 +IC C211 C212 C213 C214 1.5393 112.42 -179.85 112.61 1.5347 +IC C214 C212 *C213 H13R 1.5347 112.61 -121.24 109.06 1.1133 +IC H13R C212 *C213 H13S 1.1133 109.06 -117.42 109.11 1.1129 +IC C212 C213 C214 C215 1.5355 112.61 179.58 112.66 1.5348 +IC C215 C213 *C214 H14R 1.5348 112.66 -121.34 109.11 1.1131 +IC H14R C213 *C214 H14S 1.1131 109.11 -117.35 109.06 1.1134 +IC C213 C214 C215 C216 1.5347 112.66 -179.86 112.61 1.5349 +IC C216 C214 *C215 H15R 1.5349 112.61 -121.26 109.07 1.1133 +IC H15R C214 *C215 H15S 1.1133 109.07 -117.41 109.12 1.1130 +IC C214 C215 C216 C217 1.5348 112.61 179.90 112.71 1.5340 +IC C217 C215 *C216 H16R 1.5340 112.71 -121.38 109.14 1.1131 +IC H16R C215 *C216 H16S 1.1131 109.14 -117.33 109.09 1.1134 +IC C215 C216 C217 C218 1.5349 112.71 180.00 113.31 1.5310 +IC C218 C216 *C217 H17R 1.5310 113.31 -121.61 108.71 1.1142 +IC H17R C216 *C217 H17S 1.1142 108.71 -116.68 108.78 1.1140 +IC C216 C217 C218 H18R 1.5340 113.31 -59.87 110.43 1.1115 +IC H18R C217 *C218 H18S 1.1115 110.43 119.84 110.48 1.1112 +IC H18R C217 *C218 H18T 1.1115 110.43 -120.02 110.62 1.1112 +IC C31 C32 C33 C34 1.5299 112.58 -179.46 112.10 1.5339 +IC C34 C32 *C33 H3X 1.5339 112.10 -121.48 109.72 1.1140 +IC H3X C32 *C33 H3Y 1.1140 109.72 -117.58 109.31 1.1149 +IC C32 C33 C34 C35 1.5448 112.10 179.21 112.66 1.5346 +IC C35 C33 *C34 H4X 1.5346 112.66 -121.16 108.94 1.1134 +IC H4X C33 *C34 H4Y 1.1134 108.94 -117.41 109.10 1.1130 +IC C33 C34 C35 C36 1.5339 112.66 -179.91 112.56 1.5346 +IC C36 C34 *C35 H5X 1.5346 112.56 -121.46 109.07 1.1132 +IC H5X C34 *C35 H5Y 1.1132 109.07 -117.21 108.96 1.1134 +IC C34 C35 C36 C37 1.5346 112.56 179.56 112.70 1.5346 +IC C37 C35 *C36 H6X 1.5346 112.70 -121.29 108.98 1.1132 +IC H6X C35 *C36 H6Y 1.1132 108.98 -117.32 109.02 1.1131 +IC C35 C36 C37 C38 1.5346 112.70 179.89 112.56 1.5347 +IC C38 C36 *C37 H7X 1.5347 112.56 -121.38 109.07 1.1132 +IC H7X C36 *C37 H7Y 1.1132 109.07 -117.30 109.01 1.1133 +IC C36 C37 C38 C39 1.5346 112.56 179.63 112.69 1.5346 +IC C39 C37 *C38 H8X 1.5346 112.69 -121.30 109.02 1.1132 +IC H8X C37 *C38 H8Y 1.1132 109.02 -117.33 109.03 1.1132 +IC C37 C38 C39 C310 1.5347 112.69 179.94 112.58 1.5346 +IC C310 C38 *C39 H9X 1.5346 112.58 -121.36 109.09 1.1132 +IC H9X C38 *C39 H9Y 1.1132 109.09 -117.34 109.04 1.1132 +IC C38 C39 C310 C311 1.5346 112.58 179.62 112.67 1.5346 +IC C311 C39 *C310 H10X 1.5346 112.67 -121.29 109.04 1.1132 +IC H10X C39 *C310 H10Y 1.1132 109.04 -117.34 109.06 1.1132 +IC C39 C310 C311 C312 1.5346 112.67 -179.93 112.59 1.5346 +IC C312 C310 *C311 H11X 1.5346 112.59 -121.36 109.10 1.1132 +IC H11X C310 *C311 H11Y 1.1132 109.10 -117.36 109.05 1.1132 +IC C310 C311 C312 C313 1.5346 112.59 179.64 112.65 1.5346 +IC C313 C311 *C312 H12X 1.5346 112.65 -121.28 109.06 1.1132 +IC H12X C311 *C312 H12Y 1.1132 109.06 -117.36 109.08 1.1132 +IC C311 C312 C313 C314 1.5346 112.65 -179.95 112.60 1.5348 +IC C314 C312 *C313 H13X 1.5348 112.60 -121.34 109.09 1.1132 +IC H13X C312 *C313 H13Y 1.1132 109.09 -117.37 109.06 1.1132 +IC C312 C313 C314 C315 1.5346 112.60 179.75 112.70 1.5339 +IC C315 C313 *C314 H14X 1.5339 112.70 -121.31 109.09 1.1132 +IC H14X C313 *C314 H14Y 1.1132 109.09 -117.35 109.10 1.1132 +IC C313 C314 C315 C316 1.5348 112.70 179.98 113.30 1.5309 +IC C316 C314 *C315 H15X 1.5309 113.30 -121.68 108.75 1.1141 +IC H15X C314 *C315 H15Y 1.1141 108.75 -116.64 108.73 1.1141 +IC C314 C315 C316 H16X 1.5339 113.30 -59.99 110.44 1.1113 +IC H16X C315 *C316 H16Y 1.1113 110.44 119.85 110.44 1.1113 +IC H16X C315 *C316 H16Z 1.1113 110.44 -120.07 110.60 1.1112 + +RESI SAPC 0.00 ! 3-stearoyl-2-arachidonyl-D-glycero-1-phosphatidylcholine +! +! Stearoyl - CH2 +! | +! Arachidonyl - CH +! | (-) (+) +! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 +! Polar Head and glycerol backbone +! +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C12 CTL2 -0.10 ! H15A-C15-H15C +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! H13B | H14A +ATOM C13 CTL5 -0.35 ! | | | +ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) +ATOM H13B HL 0.25 ! | | | +ATOM H13C HL 0.25 ! H13C | H14C +ATOM C14 CTL5 -0.35 ! | +ATOM H14A HL 0.25 ! | +ATOM H14B HL 0.25 ! | alpha6 +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! H12A--C12---H12B +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CEL1 -0.15 ! | | +ATOM H5R HEL1 0.15 ! H5R ---C25 | +GROUP ! |! (CIS) | +ATOM C26 CEL1 -0.15 ! |! | +ATOM H6R HEL1 0.15 ! H6R ---C26 | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CEL1 -0.15 ! | | +ATOM H8R HEL1 0.15 ! H8R ---C28 | +GROUP ! |! (CIS) | +ATOM C29 CEL1 -0.15 ! |! | +ATOM H9R HEL1 0.15 ! H9R ---C29 | +GROUP ! | | +ATOM C210 CTL2 -0.18 ! | | +ATOM H10R HAL2 0.09 ! H10R---C210--H10S | +ATOM H10S HAL2 0.09 ! | | +GROUP ! | | +ATOM C211 CEL1 -0.15 ! | | +ATOM H11R HEL1 0.15 ! H11R---C211 | +GROUP ! |! (CIS) | +ATOM C212 CEL1 -0.15 ! |! | +ATOM H12R HEL1 0.15 ! H12R---C212 | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CEL1 -0.15 ! | | +ATOM H14R HEL1 0.15 ! H14R---C214 | +GROUP ! |! (CIS) | +ATOM C215 CEL1 -0.15 ! |! | +ATOM H15R HEL1 0.15 ! H15R---C215 | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL2 -0.27 ! | | +ATOM H18R HAL2 0.09 ! H18R---C218--H18S | +ATOM H18S HAL2 0.09 ! | | +GROUP ! | | +ATOM C219 CTL2 -0.18 ! | | +ATOM H19R HAL2 0.09 ! H19R---C219--H19S | +ATOM H19S HAL2 0.09 ! | | +GROUP ! | | +ATOM C220 CTL3 -0.18 ! | | +ATOM H20R HAL3 0.09 ! H20R---C220--H20S | +ATOM H20S HAL3 0.09 ! | | +ATOM H20T HAL3 0.09 ! H20T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R +DOUBLE C25 C26 +BOND C26 H6R C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R +DOUBLE C28 C29 +BOND C29 H9R C29 C210 +BOND C210 H10R C210 H10S C210 C211 +BOND C211 H11R +DOUBLE C211 C212 +BOND C212 H12R C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R +DOUBLE C214 C215 +BOND C215 H15R C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 C219 +BOND C219 H19R C219 H19S C219 C220 +BOND C220 H20R C220 H20S C220 H20T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z +IMPR C21 O21 C22 O22 C31 O31 C32 O32 +!IC table from IC generate, geometry is guessed +IC C13 N C12 C11 1.4894 108.75 169.53 117.05 1.5301 +IC C13 C12 *N C14 1.4894 108.75 116.38 106.66 1.5005 +IC C13 C12 *N C15 1.4894 108.75 -122.91 111.69 1.4923 +IC C11 N *C12 H12A 1.5301 117.05 -126.36 111.92 1.0785 +IC H12A N *C12 H12B 1.0785 111.92 -115.08 107.27 1.0941 +IC C14 N C13 H13A 1.5005 108.12 58.37 111.66 1.0796 +IC H13A N *C13 H13B 1.0796 111.66 122.61 111.57 1.0840 +IC H13A N *C13 H13C 1.0796 111.66 -119.50 108.70 1.0918 +IC C13 N C14 H14A 1.4894 108.12 166.58 110.73 1.0972 +IC H14A N *C14 H14B 1.0972 110.73 123.94 113.75 1.0745 +IC H14A N *C14 H14C 1.0972 110.73 -112.48 110.16 1.0903 +IC C13 N C15 H15A 1.4894 111.05 59.17 110.92 1.0811 +IC H15A N *C15 H15B 1.0811 110.92 119.25 109.28 1.0863 +IC H15A N *C15 H15C 1.0811 110.92 -121.78 110.77 1.0814 +IC N C12 C11 O12 1.5138 117.05 141.06 105.81 1.4195 +IC O12 C12 *C11 H11A 1.4195 105.81 -123.27 113.13 1.1166 +IC H11A C12 *C11 H11B 1.1166 113.13 -119.01 109.98 1.1100 +IC C12 C11 O12 P 1.5301 105.81 -96.66 119.22 1.5958 +IC C11 O12 P O11 1.4195 119.22 146.34 101.18 1.5867 +IC O11 O12 *P O13 1.5867 101.18 -114.47 107.73 1.4832 +IC O11 O12 *P O14 1.5867 101.18 116.82 109.30 1.4741 +IC O12 P O11 C1 1.5958 101.18 -87.51 122.31 1.4271 +IC P O11 C1 C2 1.5867 122.31 99.45 111.45 1.5517 +IC C2 O11 *C1 HA 1.5517 111.45 117.99 107.86 1.1119 +IC HA O11 *C1 HB 1.1119 107.86 116.85 112.59 1.1137 +IC O11 C1 C2 O21 1.4271 111.45 -175.58 109.40 1.4420 +IC O21 C1 *C2 C3 1.4420 109.40 -121.10 110.56 1.5561 +IC C3 C1 *C2 HS 1.5561 110.56 -116.88 109.10 1.1148 +IC C1 C2 O21 C21 1.5517 109.40 75.31 115.18 1.3240 +IC C2 O21 C21 C22 1.4420 115.18 -167.64 109.38 1.5349 +IC C22 O21 *C21 O22 1.5349 109.38 177.97 125.87 1.2208 +IC O21 C21 C22 C23 1.3240 109.38 -106.88 114.46 1.5510 +IC C23 C21 *C22 H2R 1.5510 114.46 120.85 107.59 1.1114 +IC H2R C21 *C22 H2S 1.1114 107.59 115.88 108.08 1.1076 +IC C1 C2 C3 O31 1.5517 110.56 -174.46 111.33 1.4462 +IC O31 C2 *C3 HX 1.4462 111.33 -122.32 107.11 1.1154 +IC HX C2 *C3 HY 1.1154 107.11 -116.45 107.97 1.1151 +IC C2 C3 O31 C31 1.5561 111.33 -170.38 113.09 1.3331 +IC C3 O31 C31 C32 1.4462 113.09 -178.75 108.33 1.5405 +IC C32 O31 *C31 O32 1.5405 108.33 -179.57 125.60 1.2151 +IC O31 C31 C32 C33 1.3331 108.33 -179.15 116.85 1.6060 +IC C33 C31 *C32 H2X 1.6060 116.85 -121.70 105.08 1.1113 +IC H2X C31 *C32 H2Y 1.1113 105.08 -115.26 107.43 1.1071 +IC C21 C22 C23 C24 1.5329 113.78 180.00 112.27 1.5435 +IC C24 C22 *C23 H3R 1.5435 112.27 -122.24 109.63 1.1133 +IC C24 C22 *C23 H3S 1.5435 112.27 120.06 108.89 1.1154 +IC C22 C23 C24 C25 1.5483 112.27 180.00 115.67 1.5107 +IC C25 C23 *C24 H4R 1.5107 115.67 -121.06 107.11 1.1144 +IC C25 C23 *C24 H4S 1.5107 115.67 124.06 108.43 1.1128 +IC C23 C24 C25 C26 1.5435 115.67 180.00 125.97 1.3453 +IC C26 C24 *C25 H5R 1.3453 125.97 -176.85 115.39 1.1011 +IC C24 C25 C26 C27 1.5107 125.97 0.00 125.28 1.5097 !cis db +IC C27 C25 *C26 H6R 1.5097 125.28 178.19 119.65 1.1004 +IC C25 C26 C27 C28 1.3453 125.28 180.00 121.35 1.5192 +IC C28 C26 *C27 H7R 1.5192 121.35 -124.15 108.68 1.1135 +IC C28 C26 *C27 H7S 1.5192 121.35 123.34 106.97 1.1121 +IC C26 C27 C28 C29 1.5097 121.35 180.00 132.80 1.3549 +IC C29 C27 *C28 H8R 1.3549 132.80 -178.43 111.35 1.1010 +IC C27 C28 C29 C210 1.5192 132.80 0.00 130.38 1.5115 !cis db +IC C210 C28 *C29 H9R 1.5115 130.38 178.53 117.07 1.1014 +IC C28 C29 C210 C211 1.3549 130.38 180.00 111.80 1.5083 +IC C211 C29 *C210 H10R 1.5192 121.35 -124.15 108.68 1.1135 +IC C211 C29 *C210 H10S 1.5192 121.35 123.34 106.97 1.1128 +IC C29 C210 C211 C212 1.5115 111.80 180.00 124.32 1.3436 +IC C212 C210 *C211 H11R 1.3453 125.97 -176.85 115.39 1.1011 +IC C210 C211 C212 C213 1.5083 124.32 0.00 125.45 1.5067 !cis db +IC C213 C211 *C212 H12R 1.5097 125.28 178.19 119.65 1.1004 +IC C211 C212 C213 C214 1.3436 125.45 180.00 111.57 1.5090 +IC C214 C212 *C213 H13R 1.5192 121.35 -124.15 108.68 1.1135 +IC C214 C212 *C213 H13S 1.5192 121.35 123.34 106.97 1.1128 +IC C212 C213 C214 C215 1.5067 111.57 180.00 126.10 1.3471 +IC C215 C213 *C214 H14R 1.3453 125.97 -176.85 115.39 1.1011 +IC C213 C214 C215 C216 1.5090 126.10 0.00 125.86 1.5091 !cis db +IC C216 C214 *C215 H15R 1.5097 125.28 178.19 119.65 1.1004 +IC C214 C215 C216 C217 1.3471 125.86 180.00 113.25 1.5428 +IC C217 C215 *C216 H16R 1.5192 121.35 -124.15 108.68 1.1135 +IC C217 C215 *C216 H16S 1.5192 121.35 123.34 106.97 1.1128 +IC C215 C216 C217 C218 1.5091 113.25 180.00 115.19 1.5395 +IC C218 C216 *C217 H17R 1.5192 121.35 -124.15 108.68 1.1135 +IC C218 C216 *C217 H17S 1.5192 121.35 123.34 106.97 1.1128 +IC C216 C217 C218 C219 1.5428 115.19 180.00 113.95 1.5345 +IC C219 C217 *C218 H18R 1.5192 121.35 -124.15 108.68 1.1135 +IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 +IC C217 C218 C219 C220 1.5395 113.95 180.00 112.95 1.5309 +IC C220 C218 *C219 H19R 1.5192 121.35 -124.15 108.68 1.1135 +IC C220 C218 *C219 H19S 1.5192 121.35 123.34 106.97 1.1128 +IC C218 C219 C220 H20T 1.5345 112.95 180.00 110.39 1.1115 +IC H20T C219 *C220 H20R 1.5192 121.35 -124.15 108.68 1.1135 +IC H20T C219 *C220 H20S 1.5192 121.35 123.34 106.97 1.1128 +IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 +IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 +IC C34 C32 *C33 H3Y 1.5192 121.35 123.34 106.97 1.1128 +IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 +IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 +IC C35 C33 *C34 H4Y 1.5192 121.35 123.34 106.97 1.1128 +IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 +IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 +IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 +IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 +IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 +IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 +IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 +IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 +IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 +IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 +IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 +IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 +IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 +IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 +IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 +IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 +IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 +IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 +IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 +IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 +IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 +IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 +IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 +IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 +IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 +IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 +IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 +IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 +IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 +IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 +IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 +IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 +IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 +IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 +IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 +IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 +IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 +IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 +IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 +IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 +IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 +IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 + +RESI SDPC 0.00 ! 3-stearoyl-2-docosahexaenoyl-D-glycero-1-phosphatidylcholine +! +! Stearoyl - CH2 +! | +! Docosahexaenoyl - CH +! | (-) (+) +! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 +! +! Polar Head and glycerol backbone +! +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C12 CTL2 -0.10 ! H15A-C15-H15C +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! H13B | H14A +ATOM C13 CTL5 -0.35 ! | | | +ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) +ATOM H13B HL 0.25 ! | | | +ATOM H13C HL 0.25 ! H13C | H14C +ATOM C14 CTL5 -0.35 ! | +ATOM H14A HL 0.25 ! | +ATOM H14B HL 0.25 ! | alpha6 +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! H12A--C12---H12B +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CEL1 -0.15 ! | | +ATOM H4R HEL1 0.15 ! H4R ---C24 | +GROUP ! |! (CIS) | +ATOM C25 CEL1 -0.15 ! |! | +ATOM H5R HEL1 0.15 ! H4R ---C25 | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CEL1 -0.15 ! | | +ATOM H7R HEL1 0.15 ! H7R ---C27 | +GROUP ! |! (CIS) | +ATOM C28 CEL1 -0.15 ! |! | +ATOM H8R HEL1 0.15 ! H8R ---C28 | +GROUP ! | | +ATOM C29 CTL2 -0.18 ! | | +ATOM H9R HAL2 0.09 ! H9R----C29---H9S | +ATOM H9S HAL2 0.09 ! | | +GROUP ! | | +ATOM C210 CEL1 -0.15 ! | | +ATOM H10R HEL1 0.15 ! H10R---C210 | +GROUP ! |! (CIS) | +ATOM C211 CEL1 -0.15 ! |! | +ATOM H11R HEL1 0.15 ! H11R---C211 | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CEL1 -0.15 ! | | +ATOM H13R HEL1 0.15 ! H13R---C213 | +GROUP ! |! (CIS) | +ATOM C214 CEL1 -0.15 ! |! | +ATOM H14R HEL1 0.15 ! H14R---C214 | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CEL1 -0.15 ! | | +ATOM H16R HEL1 0.15 ! H16R---C216 | +GROUP ! |! (CIS) | +ATOM C217 CEL1 -0.15 ! |! | +ATOM H17R HEL1 0.15 ! H17R---C217 | +GROUP ! | | +ATOM C218 CTL2 -0.18 ! | | +ATOM H18R HAL2 0.09 ! H18R---C218--H18S | +ATOM H18S HAL2 0.09 ! | | +GROUP ! | | +ATOM C219 CEL1 -0.15 ! | | +ATOM H19R HEL1 0.15 ! H19R---C219 | +GROUP ! |! (CIS) | +ATOM C220 CEL1 -0.15 ! |! | +ATOM H20R HEL1 0.15 ! H20R---C220 | +GROUP ! | | +ATOM C221 CTL2 -0.18 ! | | +ATOM H21R HAL2 0.09 ! H21R---C221--H21S | +ATOM H21S HAL2 0.09 ! | | +GROUP ! | | +ATOM C222 CTL3 -0.27 ! | | +ATOM H22R HAL3 0.09 ! H22R---C222--H22S | +ATOM H22S HAL3 0.09 ! | | +ATOM H22T HAL3 0.09 ! H22T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R +DOUBLE C24 C25 +BOND C25 H5R C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R +DOUBLE C27 C28 +BOND C28 H8R C28 C29 +BOND C29 H9R C29 H9S C29 C210 +BOND C210 H10R +DOUBLE C210 C211 +BOND C211 H11R C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R +DOUBLE C213 C214 +BOND C214 H14R C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R +DOUBLE C216 C217 +BOND C217 H17R C217 C218 +BOND C218 H18R C218 H18S C218 C219 +BOND C219 H19R +DOUBLE C219 C220 +BOND C220 H20R C220 C221 +BOND C221 H21R C221 H21S C221 C222 +BOND C222 H22R C222 H22S C222 H22T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z +IMPR C21 O21 C22 O22 C31 O31 C32 O32 +!IC table from IC generate, geometry is guessed +IC C13 N C12 C11 1.5025 109.38 -75.54 119.27 1.5529 +IC C13 C12 *N C14 1.5025 109.38 118.57 109.88 1.5014 +IC C13 C12 *N C15 1.5025 109.38 -120.06 111.03 1.4969 +IC C11 N *C12 H12A 1.5529 119.27 -122.46 108.90 1.0813 +IC C11 N *C12 H12B 1.5529 119.27 122.46 108.90 1.0813 +IC C14 N C13 H13A 1.5014 108.14 54.63 112.42 1.0793 +IC H13A N *C13 H13B 1.0793 112.42 124.95 112.66 1.0787 +IC H13A N *C13 H13C 1.0793 112.42 -117.33 109.87 1.0973 +IC C13 N C14 H14A 1.5025 108.14 179.71 112.53 1.0782 +IC H14A N *C14 H14B 1.0782 112.53 -117.73 109.58 1.0984 +IC H14A N *C14 H14C 1.0782 112.53 124.81 112.18 1.0792 +IC C13 N C15 H15A 1.5025 108.78 58.26 110.07 1.0842 +IC H15A N *C15 H15B 1.0842 110.07 119.38 111.02 1.0824 +IC H15A N *C15 H15C 1.0842 110.07 -119.39 110.90 1.0828 +IC N C12 C11 O12 1.5261 119.27 61.50 111.44 1.4207 +IC O12 C12 *C11 H11A 1.4207 111.44 -127.11 110.31 1.1153 +IC O12 C12 *C11 H11B 1.5529 119.27 122.46 108.90 1.0813 +IC C12 C11 O12 P 1.5529 111.44 -110.28 123.53 1.5856 +IC C11 O12 P O11 1.4207 123.53 -117.07 102.54 1.5781 +IC O11 O12 *P O13 1.5781 102.54 -116.75 105.99 1.4757 +IC O11 O12 *P O14 1.5781 102.54 117.14 108.09 1.4794 +IC O12 P O11 C1 1.5856 102.54 47.49 122.31 1.4299 +IC P O11 C1 C2 1.5781 122.31 -121.63 111.37 1.5551 +IC C2 O11 *C1 HA 1.5551 111.37 -121.22 112.98 1.1162 +IC C2 O11 *C1 HB 1.5529 119.27 122.46 108.90 1.0813 +IC O11 C1 C2 O21 1.4299 111.37 167.62 109.06 1.4416 +IC O21 C1 *C2 C3 1.4416 109.06 -120.10 112.09 1.5542 +IC C3 C1 *C2 HS 1.5542 112.09 -117.49 108.37 1.1164 +IC C1 C2 O21 C21 1.5551 109.06 75.28 114.44 1.3230 +IC C2 O21 C21 C22 1.4416 114.44 -169.77 110.64 1.5347 +IC C22 O21 *C21 O22 1.5347 110.64 178.85 126.03 1.2164 +IC O21 C21 C22 C23 1.3230 110.64 8.34 115.21 1.5530 +IC C23 C21 *C22 H2R 1.5530 115.21 -122.63 106.55 1.1097 +IC C23 C21 *C22 H2S 1.5529 119.27 122.46 108.90 1.0813 +IC C1 C2 C3 O31 1.5551 112.09 -164.18 111.18 1.4463 +IC O31 C2 *C3 HX 1.4463 111.18 -123.28 107.24 1.1146 +IC O31 C2 *C3 HY 1.5529 119.27 122.46 108.90 1.0813 +IC C2 C3 O31 C31 1.5542 111.18 -171.35 113.07 1.3278 +IC C3 O31 C31 C32 1.4463 113.07 -168.42 109.99 1.5299 +IC C32 O31 *C31 O32 1.5299 109.99 176.32 125.54 1.2191 +IC O31 C31 C32 C33 1.3278 109.99 -122.12 112.51 1.5448 +IC C33 C31 *C32 H2X 1.5448 112.51 -119.13 105.91 1.1108 +IC C33 C31 *C32 H2Y 1.5192 121.35 123.34 106.97 1.1128 +IC C21 C22 C23 C24 1.5347 115.21 180.00 110.44 1.5096 +IC C24 C22 *C23 H3R 1.5396 113.52 -123.43 110.53 1.1101 +IC C24 C22 *C23 H3S 1.5192 121.35 123.34 106.97 1.1128 +IC C22 C23 C24 C25 1.5530 110.44 180.00 127.08 1.3487 +IC C25 C23 *C24 H4R 1.3487 127.08 180.00 114.44 1.1010 +IC C23 C24 C25 C26 1.5096 127.08 0.00 127.17 1.5116 !cis db +IC C26 C24 *C25 H5R 1.5116 127.17 179.68 118.27 1.1015 +IC C24 C25 C26 C27 1.3487 127.17 180.00 111.97 1.5099 +IC C27 C25 *C26 H6R 1.5396 113.52 -123.43 110.53 1.1101 +IC C27 C25 *C26 H6S 1.5192 121.35 123.34 106.97 1.1128 +IC C25 C26 C27 C28 1.5116 111.97 180.00 126.68 1.3492 +IC C28 C26 *C27 H7R 1.3492 126.68 178.47 114.82 1.1014 +IC C26 C27 C28 C29 1.5099 126.68 0.00 126.94 1.5099 !cis db +IC C29 C27 *C28 H8R 1.5099 126.94 -177.42 118.69 1.1018 +IC C27 C28 C29 C210 1.3492 126.94 180.00 111.95 1.5084 +IC C210 C28 *C29 H9R 1.5396 113.52 -123.43 110.53 1.1101 +IC C210 C28 *C29 H9S 1.5192 121.35 123.34 106.97 1.1128 +IC C28 C29 C210 C211 1.5099 111.95 180.00 126.47 1.3485 +IC C211 C29 *C210 H10R 1.3453 125.97 -176.85 115.39 1.1011 +IC C29 C210 C211 C212 1.5084 126.47 0.00 127.07 1.5122 !cis db +IC C212 C210 *C211 H11R 1.5097 125.28 178.19 119.65 1.1004 +IC C210 C211 C212 C213 1.3485 127.07 180.00 112.04 1.5115 +IC C213 C211 *C212 H12R 1.5396 113.52 -123.43 110.53 1.1101 +IC C213 C211 *C212 H12S 1.5192 121.35 123.34 106.97 1.1128 +IC C211 C212 C213 C214 1.5122 112.04 180.00 126.62 1.3479 +IC C214 C212 *C213 H13R 1.3453 125.97 -176.85 115.39 1.1011 +IC C212 C213 C214 C215 1.5115 126.62 0.00 127.02 1.5107 !cis db +IC C215 C213 *C214 H14R 1.5097 125.28 178.19 119.65 1.1004 +IC C213 C214 C215 C216 1.3479 127.02 180.00 112.92 1.5093 +IC C216 C214 *C215 H15R 1.5396 113.52 -123.43 110.53 1.1101 +IC C216 C214 *C215 H15S 1.5192 121.35 123.34 106.97 1.1128 +IC C214 C215 C216 C217 1.5107 112.92 180.00 124.28 1.3467 +IC C217 C215 *C216 H16R 1.3453 125.97 -176.85 115.39 1.1011 +IC C215 C216 C217 C218 1.5093 124.28 0.00 126.43 1.5125 !cis db +IC C218 C216 *C217 H17R 1.5097 125.28 178.19 119.65 1.1004 +IC C216 C217 C218 C219 1.3467 126.43 180.00 116.29 1.5121 +IC C219 C217 *C218 H18R 1.5396 113.52 -123.43 110.53 1.1101 +IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 +IC C217 C218 C219 C220 1.5125 116.29 180.00 124.57 1.3458 +IC C220 C218 *C219 H19R 1.3453 125.97 -176.85 115.39 1.1011 +IC C218 C219 C220 C221 1.5121 124.57 0.00 126.91 1.5106 !cis db +IC C221 C219 *C220 H20R 1.5097 125.28 178.19 119.65 1.1004 +IC C219 C220 C221 C222 1.3458 126.91 0.74 115.89 1.5382 +IC C222 C220 *C221 H21R 1.5396 113.52 -123.43 110.53 1.1101 +IC C222 C220 *C221 H21S 1.5192 121.35 123.34 106.97 1.1128 +IC C220 C221 C222 H22R 1.5106 115.89 -60.86 110.71 1.1115 +IC H22R C221 *C222 H22S 1.5396 113.52 -123.43 110.53 1.1101 +IC H22R C221 *C222 H22T 1.5192 121.35 123.34 106.97 1.1128 +IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 +IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 +IC C34 C32 *C33 H3Y 1.5192 121.35 123.34 106.97 1.1128 +IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 +IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 +IC C35 C33 *C34 H4Y 1.5192 121.35 123.34 106.97 1.1128 +IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 +IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 +IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 +IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 +IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 +IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 +IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 +IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 +IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 +IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 +IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 +IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 +IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 +IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 +IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 +IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 +IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 +IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 +IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 +IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 +IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 +IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 +IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 +IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 +IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 +IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 +IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 +IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 +IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 +IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 +IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 +IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 +IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 +IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 +IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 +IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 +IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 +IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 +IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 +IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 +IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 +IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 + +RESI SOPC 0.00 ! 3-stearoyl-2-oleoyl-D-glycero-1-phosphatidylcholine +! +! Stearoyl - CH2 +! | +! Oleoyl - CH +! | (-) (+) +! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 +! +! Polar Head and glycerol backbone +! +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C12 CTL2 -0.10 ! H15A-C15-H15C +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! H13B | H14A +ATOM C13 CTL5 -0.35 ! | | | +ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) +ATOM H13B HL 0.25 ! | | | +ATOM H13C HL 0.25 ! H13C | H14C +ATOM C14 CTL5 -0.35 ! | +ATOM H14A HL 0.25 ! | +ATOM H14B HL 0.25 ! | alpha6 +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! H12A--C12---H12B +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | | +ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | +ATOM H3S HAL2 0.09 ! | | +GROUP ! | | +ATOM C24 CTL2 -0.18 ! | | +ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | +ATOM H4S HAL2 0.09 ! | | +GROUP ! | | +ATOM C25 CTL2 -0.18 ! | | +ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | +ATOM H5S HAL2 0.09 ! | | +GROUP ! | | +ATOM C26 CTL2 -0.18 ! | | +ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | +ATOM H6S HAL2 0.09 ! | | +GROUP ! | | +ATOM C27 CTL2 -0.18 ! | | +ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | +ATOM H7S HAL2 0.09 ! | | +GROUP ! | | +ATOM C28 CTL2 -0.18 ! | | +ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | +ATOM H8S HAL2 0.09 ! | | +GROUP ! | | +ATOM C29 CEL1 -0.15 ! | | +ATOM H91 HEL1 0.15 ! H91 ---C29 | +GROUP ! || (CIS) | +ATOM C210 CEL1 -0.15 ! || | +ATOM H101 HEL1 0.15 ! H101---C210 | +GROUP ! | | +ATOM C211 CTL2 -0.18 ! | | +ATOM H11R HAL2 0.09 ! H11R---C211--H11S | +ATOM H11S HAL2 0.09 ! | | +GROUP ! | | +ATOM C212 CTL2 -0.18 ! | | +ATOM H12R HAL2 0.09 ! H12R---C212--H12S | +ATOM H12S HAL2 0.09 ! | | +GROUP ! | | +ATOM C213 CTL2 -0.18 ! | | +ATOM H13R HAL2 0.09 ! H13R---C213--H13S | +ATOM H13S HAL2 0.09 ! | | +GROUP ! | | +ATOM C214 CTL2 -0.18 ! | | +ATOM H14R HAL2 0.09 ! H14R---C214--H14S | +ATOM H14S HAL2 0.09 ! | | +GROUP ! | | +ATOM C215 CTL2 -0.18 ! | | +ATOM H15R HAL2 0.09 ! H15R---C215--H15S | +ATOM H15S HAL2 0.09 ! | | +GROUP ! | | +ATOM C216 CTL2 -0.18 ! | | +ATOM H16R HAL2 0.09 ! H16R---C216--H16S | +ATOM H16S HAL2 0.09 ! | | +GROUP ! | | +ATOM C217 CTL2 -0.18 ! | | +ATOM H17R HAL2 0.09 ! H17R---C217--H17S | +ATOM H17S HAL2 0.09 ! | | +GROUP ! | | +ATOM C218 CTL3 -0.27 ! | | +ATOM H18R HAL3 0.09 ! H18R---C218--H18S | +ATOM H18S HAL3 0.09 ! | | +ATOM H18T HAL3 0.09 ! H18T | +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CTL2 -0.18 ! | +ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y +ATOM H5Y HAL2 0.09 ! | +GROUP ! | +ATOM C36 CTL2 -0.18 ! | +ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y +ATOM H6Y HAL2 0.09 ! | +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CTL2 -0.18 ! | +ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y +ATOM H8Y HAL2 0.09 ! | +GROUP ! | +ATOM C39 CTL2 -0.18 ! | +ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y +ATOM H9Y HAL2 0.09 ! | +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! H10X---C310--H10Y +ATOM H10Y HAL2 0.09 ! | +GROUP ! | +ATOM C311 CTL2 -0.18 ! | +ATOM H11X HAL2 0.09 ! H11X---C311--H11Y +ATOM H11Y HAL2 0.09 ! | +GROUP ! | +ATOM C312 CTL2 -0.18 ! | +ATOM H12X HAL2 0.09 ! H12X---C312--H12Y +ATOM H12Y HAL2 0.09 ! | +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313--H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CTL2 -0.18 ! | +ATOM H14X HAL2 0.09 ! H14X---C314--H14Y +ATOM H14Y HAL2 0.09 ! | +GROUP ! | +ATOM C315 CTL2 -0.18 ! | +ATOM H15X HAL2 0.09 ! H15X---C315--H15Y +ATOM H15Y HAL2 0.09 ! | +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316--H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL3 -0.27 ! | +ATOM H18X HAL3 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL3 0.09 ! | +ATOM H18Z HAL3 0.09 ! H18Z + +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND O21 C21 +BOND C21 C22 +DOUBLE C21 O22 +BOND C22 H2R C22 H2S C22 C23 +BOND C23 H3R C23 H3S C23 C24 +BOND C24 H4R C24 H4S C24 C25 +BOND C25 H5R C25 H5S C25 C26 +BOND C26 H6R C26 H6S C26 C27 +BOND C27 H7R C27 H7S C27 C28 +BOND C28 H8R C28 H8S C28 C29 +BOND C29 H91 +DOUBLE C29 C210 +BOND C210 H101 C210 C211 +BOND C211 H11R C211 H11S C211 C212 +BOND C212 H12R C212 H12S C212 C213 +BOND C213 H13R C213 H13S C213 C214 +BOND C214 H14R C214 H14S C214 C215 +BOND C215 H15R C215 H15S C215 C216 +BOND C216 H16R C216 H16S C216 C217 +BOND C217 H17R C217 H17S C217 C218 +BOND C218 H18R C218 H18S C218 H18T +! Chain From C3 +BOND O31 C31 +BOND C31 C32 +DOUBLE C31 O32 +BOND C32 H2X C32 H2Y C32 C33 +BOND C33 H3X C33 H3Y C33 C34 +BOND C34 H4X C34 H4Y C34 C35 +BOND C35 H5X C35 H5Y C35 C36 +BOND C36 H6X C36 H6Y C36 C37 +BOND C37 H7X C37 H7Y C37 C38 +BOND C38 H8X C38 H8Y C38 C39 +BOND C39 H9X C39 H9Y C39 C310 +BOND C310 H10X C310 H10Y C310 C311 +BOND C311 H11X C311 H11Y C311 C312 +BOND C312 H12X C312 H12Y C312 C313 +BOND C313 H13X C313 H13Y C313 C314 +BOND C314 H14X C314 H14Y C314 C315 +BOND C315 H15X C315 H15Y C315 C316 +BOND C316 H16X C316 H16Y C316 C317 +BOND C317 H17X C317 H17Y C317 C318 +BOND C318 H18X C318 H18Y C318 H18Z +IMPR C21 O21 C22 O22 C31 O31 C32 O32 +!IC table from IC generate, geometry is guessed +IC C13 N C12 C11 1.5025 109.38 -75.54 119.27 1.5529 +IC C13 C12 *N C14 1.5025 109.38 118.57 109.88 1.5014 +IC C13 C12 *N C15 1.5025 109.38 -120.06 111.03 1.4969 +IC C11 N *C12 H12A 1.5529 119.27 -122.46 108.90 1.0813 +IC C11 N *C12 H12B 1.5529 119.27 122.46 108.90 1.0813 +IC C14 N C13 H13A 1.5014 108.14 54.63 112.42 1.0793 +IC H13A N *C13 H13B 1.0793 112.42 124.95 112.66 1.0787 +IC H13A N *C13 H13C 1.0793 112.42 -117.33 109.87 1.0973 +IC C13 N C14 H14A 1.5025 108.14 179.71 112.53 1.0782 +IC H14A N *C14 H14B 1.0782 112.53 -117.73 109.58 1.0984 +IC H14A N *C14 H14C 1.0782 112.53 124.81 112.18 1.0792 +IC C13 N C15 H15A 1.5025 108.78 58.26 110.07 1.0842 +IC H15A N *C15 H15B 1.0842 110.07 119.38 111.02 1.0824 +IC H15A N *C15 H15C 1.0842 110.07 -119.39 110.90 1.0828 +IC N C12 C11 O12 1.5261 119.27 61.50 111.44 1.4207 +IC O12 C12 *C11 H11A 1.4207 111.44 -127.11 110.31 1.1153 +IC O12 C12 *C11 H11B 1.5529 119.27 122.46 108.90 1.0813 +IC C12 C11 O12 P 1.5529 111.44 -110.28 123.53 1.5856 +IC C11 O12 P O11 1.4207 123.53 -117.07 102.54 1.5781 +IC O11 O12 *P O13 1.5781 102.54 -116.75 105.99 1.4757 +IC O11 O12 *P O14 1.5781 102.54 117.14 108.09 1.4794 +IC O12 P O11 C1 1.5856 102.54 47.49 122.31 1.4299 +IC P O11 C1 C2 1.5781 122.31 -121.63 111.37 1.5551 +IC C2 O11 *C1 HA 1.5551 111.37 -121.22 112.98 1.1162 +IC C2 O11 *C1 HB 1.5529 119.27 122.46 108.90 1.0813 +IC O11 C1 C2 O21 1.4299 111.37 167.62 109.06 1.4416 +IC O21 C1 *C2 C3 1.4416 109.06 -120.10 112.09 1.5542 +IC C3 C1 *C2 HS 1.5542 112.09 -117.49 108.37 1.1164 +IC C1 C2 O21 C21 1.5551 109.06 75.28 114.44 1.3230 +IC C2 O21 C21 C22 1.4416 114.44 -169.77 110.64 1.5347 +IC C22 O21 *C21 O22 1.5347 110.64 178.85 126.03 1.2164 +IC O21 C21 C22 C23 1.3230 110.64 8.34 115.21 1.5530 +IC C23 C21 *C22 H2R 1.5530 115.21 -122.63 106.55 1.1097 +IC C23 C21 *C22 H2S 1.5529 119.27 122.46 108.90 1.0813 +IC C1 C2 C3 O31 1.5551 112.09 -164.18 111.18 1.4463 +IC O31 C2 *C3 HX 1.4463 111.18 -123.28 107.24 1.1146 +IC O31 C2 *C3 HY 1.5529 119.27 122.46 108.90 1.0813 +IC C2 C3 O31 C31 1.5542 111.18 -171.35 113.07 1.3278 +IC C3 O31 C31 C32 1.4463 113.07 -168.42 109.99 1.5299 +IC C32 O31 *C31 O32 1.5299 109.99 176.32 125.54 1.2191 +IC O31 C31 C32 C33 1.3278 109.99 -122.12 112.51 1.5448 +IC C33 C31 *C32 H2X 1.5448 112.51 -119.13 105.91 1.1108 +IC C33 C31 *C32 H2Y 1.5192 121.35 123.34 106.97 1.1128 +IC C21 C22 C23 C24 1.5285 113.04 -70.28 113.21 1.5360 +IC C24 C22 *C23 H3R 1.5360 113.21 -119.83 108.42 1.1148 +IC C24 C22 *C23 H3S 1.5396 113.52 -123.43 110.53 1.1101 +IC C22 C23 C24 C25 1.5450 113.21 -172.34 113.68 1.5399 +IC C25 C23 *C24 H4R 1.5399 113.68 120.91 108.91 1.1136 +IC C25 C23 *C24 H4S 1.5396 113.52 -123.43 110.53 1.1101 +IC C23 C24 C25 C26 1.5360 113.68 -56.95 113.57 1.5353 +IC C26 C24 *C25 H5R 1.5353 113.57 121.41 108.70 1.1129 +IC C26 C24 *C25 H5S 1.5396 113.52 -123.43 110.53 1.1101 +IC C24 C25 C26 C27 1.5399 113.57 -173.39 113.79 1.5375 +IC C27 C25 *C26 H6R 1.5375 113.79 122.09 109.21 1.1127 +IC C27 C25 *C26 H6S 1.5396 113.52 -123.43 110.53 1.1101 +IC C25 C26 C27 C28 1.5353 113.79 177.45 113.35 1.5458 +IC C28 C26 *C27 H7R 1.5458 113.35 119.87 108.07 1.1139 +IC C28 C26 *C27 H7S 1.5396 113.52 -123.43 110.53 1.1101 +IC C26 C27 C28 C29 1.5375 113.35 67.78 114.46 1.5115 +IC C29 C27 *C28 H8R 1.5115 114.46 121.34 107.89 1.1131 +IC C29 C27 *C28 H8S 1.5396 113.52 -123.43 110.53 1.1101 +IC C27 C28 C29 C210 1.5458 114.46 180.00 126.91 1.3502 +IC C210 C28 *C29 H91 1.3502 126.91 -178.81 114.69 1.1010 +IC C28 C29 C210 C211 1.5115 126.91 0.00 126.69 1.5092 !cis db +IC C211 C29 *C210 H101 1.5099 126.94 -177.42 118.69 1.1018 +IC C29 C210 C211 C212 1.3502 126.69 180.00 111.86 1.5417 +IC C212 C210 *C211 H11R 1.5396 113.52 -123.43 110.53 1.1101 +IC C212 C210 *C211 H11S 1.5097 125.28 121.00 119.65 1.1004 +IC C210 C211 C212 C213 1.5092 111.86 180.00 113.99 1.5334 +IC C213 C211 *C212 H12R 1.5396 113.52 -123.43 110.53 1.1101 +IC C213 C211 *C212 H12S 1.5097 125.28 121.00 119.65 1.1004 +IC C211 C212 C213 C214 1.5417 113.99 180.00 111.46 1.5365 +IC C214 C212 *C213 H13R 1.5396 113.52 -123.43 110.53 1.1101 +IC C214 C212 *C213 H13S 1.5097 125.28 121.00 119.65 1.1004 +IC C212 C213 C214 C215 1.5334 111.46 180.00 114.22 1.5376 +IC C215 C213 *C214 H14R 1.5396 113.52 -123.43 110.53 1.1101 +IC C215 C213 *C214 H14S 1.5097 125.28 121.00 119.65 1.1004 +IC C213 C214 C215 C216 1.5365 114.22 180.00 114.97 1.5385 +IC C216 C214 *C215 H15R 1.5396 113.52 -123.43 110.53 1.1101 +IC C216 C214 *C215 H15S 1.5097 125.28 121.00 119.65 1.1004 +IC C214 C215 C216 C217 1.5376 114.97 180.00 113.95 1.5347 +IC C217 C215 *C216 H16R 1.5396 113.52 -123.43 110.53 1.1101 +IC C217 C215 *C216 H16S 1.5097 125.28 121.00 119.65 1.1004 +IC C215 C216 C217 C218 1.5385 113.95 180.00 113.05 1.5311 +IC C218 C216 *C217 H17R 1.5396 113.52 -123.43 110.53 1.1101 +IC C218 C216 *C217 H17S 1.5097 125.28 121.00 119.65 1.1004 +IC C216 C217 C218 H18R 1.5347 113.05 180.00 110.58 1.1110 +IC H18R C217 *C218 H18S 1.5396 113.52 -123.43 110.53 1.1101 +IC H18R C217 *C218 H18T 1.5097 125.28 121.00 119.65 1.1004 +IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 +IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 +IC C34 C32 *C33 H3Y 1.5192 121.35 121.00 106.97 1.1128 +IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 +IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 +IC C35 C33 *C34 H4Y 1.5192 121.35 121.00 106.97 1.1128 +IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 +IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 +IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 +IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 +IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 +IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 +IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 +IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 +IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 +IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 +IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 +IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 +IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 +IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 +IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 +IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 +IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 +IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 +IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 +IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 +IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 +IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 +IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 +IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 +IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 +IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 +IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 +IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 +IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 +IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 +IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 +IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 +IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 +IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 +IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 +IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 +IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 +IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 +IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 +IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 +IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 +IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 + +RESI DAPC 0.00 ! 2,3-diarachidonyl-D-glycero-1-phosphatidylcholine (20:4 20:4 PC) +! +! R1 - CH2 +! | +! R2 - CH +! | (-) (+) +! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 +! +! Polar Head and glycerol backbone +! +GROUP ! H15B +ATOM N NTL -0.60 ! | +ATOM C12 CTL2 -0.10 ! H15A-C15-H15C +ATOM H12A HL 0.25 ! | +ATOM H12B HL 0.25 ! H13B | H14A +ATOM C13 CTL5 -0.35 ! | | | +ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) +ATOM H13B HL 0.25 ! | | | +ATOM H13C HL 0.25 ! H13C | H14C +ATOM C14 CTL5 -0.35 ! | +ATOM H14A HL 0.25 ! | +ATOM H14B HL 0.25 ! | alpha6 +ATOM H14C HL 0.25 ! | +ATOM C15 CTL5 -0.35 ! | +ATOM H15A HL 0.25 ! H12A--C12---H12B +ATOM H15B HL 0.25 ! | +ATOM H15C HL 0.25 ! | +GROUP ! | alpha5 +ATOM C11 CTL2 -0.08 ! | +ATOM H11A HAL2 0.09 ! H11A--C11---H11B +ATOM H11B HAL2 0.09 ! | alpha4 +ATOM P PL 1.50 ! (-) O13 O12 +ATOM O13 O2L -0.78 ! \ / alpha3 +ATOM O14 O2L -0.78 ! P (+) +ATOM O12 OSLP -0.57 ! / \ alpha2 +ATOM O11 OSLP -0.57 ! (-) O14 O11 +ATOM C1 CTL2 -0.08 ! | alpha1 +ATOM HA HAL2 0.09 ! HA---C1---HB +ATOM HB HAL2 0.09 ! | theta1 +GROUP ! | +ATOM C2 CTL1 0.17 ! HS---C2-------------- +ATOM HS HAL1 0.09 ! | beta1 | +ATOM O21 OSL -0.49 ! O22 O21 theta3 +ATOM C21 CL 0.90 ! \\ / beta2 | +ATOM O22 OBL -0.63 ! C21 | +ATOM C22 CTL2 -0.22 ! | beta3 | +ATOM H2R HAL2 0.09 ! H2R---C22---H2S | +ATOM H2S HAL2 0.09 ! | | +GROUP ! | beta4 | +ATOM C3 CTL2 0.08 ! | | +ATOM HX HAL2 0.09 ! | HX---C3---HY +ATOM HY HAL2 0.09 ! | | gamma1 +ATOM O31 OSL -0.49 ! | O32 O31 +ATOM C31 CL 0.90 ! | \\ / gamma2 +ATOM O32 OBL -0.63 ! | C31 +ATOM C32 CTL2 -0.22 ! | | gamma3 +ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y +ATOM H2Y HAL2 0.09 ! | | +GROUP ! | | gamma4 +ATOM C23 CTL2 -0.18 ! | ! +ATOM H3R HAL2 0.09 ! H3R---C23---H3S ! +ATOM H3S HAL2 0.09 ! | ! +GROUP ! | ! +ATOM C24 CTL2 -0.18 ! | ! +ATOM H4R HAL2 0.09 ! H4R---C24---H4S ! +ATOM H4S HAL2 0.09 ! | ! +GROUP ! | ! +ATOM C25 CEL1 -0.15 ! | ! +ATOM H5R HEL1 0.15 ! H5R---C25 ! +GROUP ! || ! +ATOM C26 CEL1 -0.15 ! || ! +ATOM H6R HEL1 0.15 ! H6R---C26 ! +GROUP ! | ! +ATOM C27 CTL2 -0.18 ! | ! +ATOM H7R HAL2 0.09 ! H7R---C27--H7S ! +ATOM H7S HAL2 0.09 ! | ! +GROUP ! | ! +ATOM C28 CEL1 -0.15 ! | ! +ATOM H8R HEL1 0.15 ! H8R---C28 ! +GROUP ! || ! +ATOM C29 CEL1 -0.15 ! || ! +ATOM H9R HEL1 0.15 ! H9R---C29 ! +GROUP ! | ! +ATOM C210 CTL2 -0.18 ! | ! +ATOM H10R HAL2 0.09 ! | ! +ATOM H10S HAL2 0.09 ! H10R---C210--H10S ! +GROUP ! | ! +ATOM C211 CEL1 -0.15 ! | ! +ATOM H11R HEL1 0.15 ! H11R---C211 ! +GROUP ! || ! +ATOM C212 CEL1 -0.15 ! || ! +ATOM H12R HEL1 0.15 ! H12R---C212 ! +GROUP ! | ! +ATOM C213 CTL2 -0.18 ! | ! +ATOM H13R HAL2 0.09 ! H13R---C213---H13S ! +ATOM H13S HAL2 0.09 ! | ! +GROUP ! | ! +ATOM C214 CEL1 -0.15 ! | ! +ATOM H14R HEL1 0.15 ! H14R---C214 ! +GROUP ! || ! +ATOM C215 CEL1 -0.15 ! || ! +ATOM H15R HEL1 0.15 ! H15R---C215 ! +GROUP ! | ! +ATOM C216 CTL2 -0.18 ! | ! +ATOM H16R HAL2 0.09 ! H16R---C216--H16S ! +ATOM H16S HAL2 0.09 ! | ! +GROUP ! | ! +ATOM C217 CTL2 -0.18 ! | ! +ATOM H17R HAL2 0.09 ! H17R---C217--H17S ! +ATOM H17S HAL2 0.09 ! | ! +GROUP ! | ! +ATOM C218 CTL2 -0.18 ! | ! +ATOM H18R HAL2 0.09 ! H18R---C218--H18S ! +ATOM H18S HAL2 0.09 ! | ! +GROUP ! | ! +ATOM C219 CTL2 -0.18 ! | ! +ATOM H19R HAL2 0.09 ! H19R---C219--H19S ! +ATOM H19S HAL2 0.09 ! | ! +GROUP ! | ! +ATOM C220 CTL3 -0.27 ! | ! +ATOM H20R HAL3 0.09 ! H20R---C220--H20S ! +ATOM H20S HAL3 0.09 ! | ! +ATOM H20T HAL3 0.09 ! H20T ! +GROUP ! | +ATOM C33 CTL2 -0.18 ! | +ATOM H3X HAL2 0.09 ! H3X---C33---H3Y +ATOM H3Y HAL2 0.09 ! | +GROUP ! | +ATOM C34 CTL2 -0.18 ! | +ATOM H4X HAL2 0.09 ! H4X---C34---H4Y +ATOM H4Y HAL2 0.09 ! | +GROUP ! | +ATOM C35 CEL1 -0.15 ! | +ATOM H5X HEL1 0.15 ! H5X---C35 +GROUP ! || +ATOM C36 CEL1 -0.15 ! || +ATOM H6X HEL1 0.15 ! H6X---C36 +GROUP ! | +ATOM C37 CTL2 -0.18 ! | +ATOM H7X HAL2 0.09 ! H7X---C37---H7Y +ATOM H7Y HAL2 0.09 ! | +GROUP ! | +ATOM C38 CEL1 -0.15 ! | +ATOM H8X HEL1 0.15 ! H8X---C38 +GROUP ! || +ATOM C39 CEL1 -0.15 ! || +ATOM H9X HEL1 0.15 ! H9X---C39 +GROUP ! | +ATOM C310 CTL2 -0.18 ! | +ATOM H10X HAL2 0.09 ! | +ATOM H10Y HAL2 0.09 ! H10X---C310--H10Y +GROUP ! | +ATOM C311 CEL1 -0.15 ! | +ATOM H11X HEL1 0.15 ! H11X---C311 +GROUP ! || +ATOM C312 CEL1 -0.15 ! || +ATOM H12X HEL1 0.15 ! H12X---C312 +GROUP ! | +ATOM C313 CTL2 -0.18 ! | +ATOM H13X HAL2 0.09 ! H13X---C313---H13Y +ATOM H13Y HAL2 0.09 ! | +GROUP ! | +ATOM C314 CEL1 -0.15 ! | +ATOM H14X HEL1 0.15 ! H14X---C314 +GROUP ! || +ATOM C315 CEL1 -0.15 ! || +ATOM H15X HEL1 0.15 ! H15X---C315 +GROUP ! | +ATOM C316 CTL2 -0.18 ! | +ATOM H16X HAL2 0.09 ! H16X---C316---H16Y +ATOM H16Y HAL2 0.09 ! | +GROUP ! | +ATOM C317 CTL2 -0.18 ! | +ATOM H17X HAL2 0.09 ! H17X---C317--H17Y +ATOM H17Y HAL2 0.09 ! | +GROUP ! | +ATOM C318 CTL2 -0.18 ! | +ATOM H18X HAL2 0.09 ! H18X---C318--H18Y +ATOM H18Y HAL2 0.09 ! | +GROUP ! | +ATOM C319 CTL2 -0.18 ! | +ATOM H19X HAL2 0.09 ! H19X---C319--H19Y +ATOM H19Y HAL2 0.09 ! | +GROUP ! | +ATOM C320 CTL3 -0.27 ! | +ATOM H20X HAL3 0.09 ! H20X---C320--H20Y +ATOM H20Y HAL3 0.09 ! | +ATOM H20Z HAL3 0.09 ! H20Z +! Polar Head +BOND N C13 N C14 N C15 +BOND C13 H13A C13 H13B C13 H13C +BOND C14 H14A C14 H14B C14 H14C +BOND C15 H15A C15 H15B C15 H15C +BOND N C12 +BOND C12 H12A C12 H12B C12 C11 +BOND C11 H11A C11 H11B C11 O12 O11 C1 +BOND O12 P P O11 P O13 P O14 +! Glycerol Backbone +BOND C1 HA C1 HB C1 C2 +BOND C2 HS C2 C3 C2 O21 +BOND C3 HX C3 HY C3 O31 +! Chain from C2 +BOND C21 O21 C21 C22 +DOUBLE C21 O22 +BOND C22 C23 C22 H2R C22 H2S +BOND C23 C24 C23 H3R C23 H3S +BOND C24 C25 C24 H4R C24 H4S +DOUBLE C25 C26 +BOND C25 H5R +BOND C26 C27 C26 H6R +BOND C27 C28 C27 H7R C27 H7S +DOUBLE C28 C29 +BOND C28 H8R +BOND C29 C210 C29 H9R +BOND C210 C211 C210 H10R C210 H10S +DOUBLE C211 C212 +BOND C211 H11R +BOND C212 C213 C212 H12R +BOND C213 C214 C213 H13R C213 H13S +DOUBLE C214 C215 +BOND C214 H14R +BOND C215 C216 C215 H15R +BOND C216 C217 C216 H16R C216 H16S +BOND C217 C218 C217 H17R C217 H17S +BOND C218 C219 C218 H18R C218 H18S +BOND C219 C220 C219 H19R C219 H19S +BOND C220 H20T C220 H20R C220 H20S +! Chain From C3 +BOND C31 O31 C31 C32 +DOUBLE C31 O32 +BOND C32 C33 C32 H2X C32 H2Y +BOND C33 C34 C33 H3X C33 H3Y +BOND C34 C35 C34 H4X C34 H4Y +DOUBLE C35 C36 +BOND C35 H5X +BOND C36 C37 C36 H6X +BOND C37 C38 C37 H7X C37 H7Y +DOUBLE C38 C39 +BOND C38 H8X +BOND C39 C310 C39 H9X +BOND C310 C311 C310 H10X C310 H10Y +DOUBLE C311 C312 +BOND C311 H11X +BOND C312 C313 C312 H12X +BOND C313 C314 C313 H13X C313 H13Y +DOUBLE C314 C315 +BOND C314 H14X +BOND C315 C316 C315 H15X +BOND C316 C317 C316 H16X C316 H16Y +BOND C317 C318 C317 H17X C317 H17Y +BOND C318 C319 C318 H18X C318 H18Y +BOND C319 C320 C319 H19X C319 H19Y +BOND C320 H20Z C320 H20X C320 H20Y +IMPR C21 O21 C22 O22 C31 O31 C32 O32 +!IC table from IC generate, geometry is guessed +IC C13 N C12 C11 1.5005 109.34 -51.82 118.22 1.5547 +IC C13 C12 *N C14 1.5005 109.34 -118.51 109.64 1.4974 +IC C13 C12 *N C15 1.5005 109.34 119.15 110.24 1.4962 +IC C11 N *C12 H12A 1.5547 118.22 -125.67 110.33 1.0793 +IC H12A N *C12 H12B 1.0793 110.33 -115.76 109.23 1.0957 +IC C14 N C13 H13A 1.4974 108.23 61.00 111.38 1.0960 +IC H13A N *C13 H13B 1.0960 111.38 -124.27 114.13 1.0734 +IC H13A N *C13 H13C 1.0960 111.38 111.83 109.59 1.0927 +IC C13 N C14 H14A 1.5005 108.23 -179.66 111.63 1.0810 +IC H14A N *C14 H14B 1.0810 111.63 -121.80 110.90 1.0819 +IC H14A N *C14 H14C 1.0810 111.63 119.75 109.60 1.0881 +IC C13 N C15 H15A 1.5005 108.46 -179.84 111.45 1.0808 +IC H15A N *C15 H15B 1.0808 111.45 -119.41 109.20 1.0866 +IC H15A N *C15 H15C 1.0808 111.45 121.80 110.97 1.0815 +IC N C12 C11 O12 1.5273 118.22 69.62 111.90 1.4262 +IC O12 C12 *C11 H11A 1.4262 111.90 -121.72 110.21 1.1107 +IC H11A C12 *C11 H11B 1.1107 110.21 -116.97 108.97 1.1164 +IC C12 C11 O12 P 1.5547 111.90 56.58 119.25 1.5954 +IC C11 O12 P O11 1.4262 119.25 125.38 103.46 1.5769 +IC O11 O12 *P O13 1.5769 103.46 -117.59 108.11 1.4797 +IC O11 O12 *P O14 1.5769 103.46 116.77 106.20 1.4775 +IC O12 P O11 C1 1.5954 103.46 33.43 121.47 1.4291 +IC P O11 C1 C2 1.5769 121.47 146.27 110.07 1.5526 +IC C2 O11 *C1 HA 1.5526 110.07 -121.29 113.08 1.1166 +IC HA O11 *C1 HB 1.1166 113.08 -120.24 108.73 1.1132 +IC O11 C1 C2 C3 1.4291 110.07 37.91 111.11 1.5544 +IC C3 C1 *C2 O21 1.5544 111.11 119.78 110.70 1.4395 +IC C3 C1 *C2 HS 1.5544 111.11 -117.46 108.81 1.1157 +IC C1 C2 O21 C21 1.5526 110.70 72.82 115.87 1.3174 +IC C2 O21 C21 C22 1.4395 115.87 179.18 109.41 1.5329 +IC C22 O21 *C21 O22 1.5329 109.41 -178.52 126.45 1.2180 +IC O21 C21 C22 C23 1.3174 109.41 180.00 113.78 1.5483 +IC C23 C21 *C22 H2R 1.5483 113.78 -121.17 107.02 1.1096 +IC C23 C21 *C22 H2S 1.5483 113.78 122.25 107.54 1.1088 +IC C1 C2 C3 O31 1.5526 111.11 179.84 110.78 1.4471 +IC O31 C2 *C3 HX 1.4471 110.78 -122.23 106.07 1.1170 +IC HX C2 *C3 HY 1.1170 106.07 -116.50 109.11 1.1127 +IC C2 C3 O31 C31 1.5544 110.78 -158.57 113.91 1.3265 +IC C3 O31 C31 C32 1.4471 113.91 178.20 108.97 1.5287 +IC C32 O31 *C31 O32 1.5287 108.97 178.94 125.84 1.2167 +IC O31 C31 C32 C33 1.3265 108.97 180.00 111.97 1.5453 +IC C33 C31 *C32 H2X 1.5453 111.97 -120.94 107.50 1.1090 +IC C33 C31 *C32 H2Y 1.5453 111.97 121.71 108.29 1.1085 +IC C21 C22 C23 C24 1.5329 113.78 180.00 112.27 1.5435 +IC C24 C22 *C23 H3R 1.5435 112.27 -122.24 109.63 1.1133 +IC C24 C22 *C23 H3S 1.5435 112.27 120.06 108.89 1.1154 +IC C22 C23 C24 C25 1.5483 112.27 180.00 115.67 1.5107 +IC C25 C23 *C24 H4R 1.5107 115.67 -121.06 107.11 1.1144 +IC C25 C23 *C24 H4S 1.5107 115.67 124.06 108.43 1.1128 +IC C23 C24 C25 C26 1.5435 115.67 180.00 125.97 1.3453 +IC C26 C24 *C25 H5R 1.3453 125.97 -176.85 115.39 1.1011 +IC C24 C25 C26 C27 1.5107 125.97 0.00 125.28 1.5097 !cis db +IC C27 C25 *C26 H6R 1.5097 125.28 178.19 119.65 1.1004 +IC C25 C26 C27 C28 1.3453 125.28 180.00 121.35 1.5192 +IC C28 C26 *C27 H7R 1.5192 121.35 -124.15 108.68 1.1135 +IC C28 C26 *C27 H7S 1.5192 121.35 123.34 106.97 1.1121 +IC C26 C27 C28 C29 1.5097 121.35 180.00 132.80 1.3549 +IC C29 C27 *C28 H8R 1.3549 132.80 -178.43 111.35 1.1010 +IC C27 C28 C29 C210 1.5192 132.80 0.00 130.38 1.5115 !cis db +IC C210 C28 *C29 H9R 1.5115 130.38 178.53 117.07 1.1014 +IC C28 C29 C210 C211 1.3549 130.38 180.00 111.80 1.5083 +IC C211 C29 *C210 H10R 1.5192 121.35 -124.15 108.68 1.1135 +IC C211 C29 *C210 H10S 1.5192 121.35 123.34 106.97 1.1128 +IC C29 C210 C211 C212 1.5115 111.80 180.00 124.32 1.3436 +IC C212 C210 *C211 H11R 1.3453 125.97 -176.85 115.39 1.1011 +IC C210 C211 C212 C213 1.5083 124.32 0.00 125.45 1.5067 !cis db +IC C213 C211 *C212 H12R 1.5097 125.28 178.19 119.65 1.1004 +IC C211 C212 C213 C214 1.3436 125.45 180.00 111.57 1.5090 +IC C214 C212 *C213 H13R 1.5192 121.35 -124.15 108.68 1.1135 +IC C214 C212 *C213 H13S 1.5192 121.35 123.34 106.97 1.1128 +IC C212 C213 C214 C215 1.5067 111.57 180.00 126.10 1.3471 +IC C215 C213 *C214 H14R 1.3453 125.97 -176.85 115.39 1.1011 +IC C213 C214 C215 C216 1.5090 126.10 0.00 125.86 1.5091 !cis db +IC C216 C214 *C215 H15R 1.5097 125.28 178.19 119.65 1.1004 +IC C214 C215 C216 C217 1.3471 125.86 180.00 113.25 1.5428 +IC C217 C215 *C216 H16R 1.5192 121.35 -124.15 108.68 1.1135 +IC C217 C215 *C216 H16S 1.5192 121.35 123.34 106.97 1.1128 +IC C215 C216 C217 C218 1.5091 113.25 180.00 115.19 1.5395 +IC C218 C216 *C217 H17R 1.5192 121.35 -124.15 108.68 1.1135 +IC C218 C216 *C217 H17S 1.5192 121.35 123.34 106.97 1.1128 +IC C216 C217 C218 C219 1.5428 115.19 180.00 113.95 1.5345 +IC C219 C217 *C218 H18R 1.5192 121.35 -124.15 108.68 1.1135 +IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 +IC C217 C218 C219 C220 1.5395 113.95 180.00 112.95 1.5309 +IC C220 C218 *C219 H19R 1.5192 121.35 -124.15 108.68 1.1135 +IC C220 C218 *C219 H19S 1.5192 121.35 123.34 106.97 1.1128 +IC C218 C219 C220 H20T 1.5345 112.95 180.00 110.39 1.1115 +IC H20T C219 *C220 H20R 1.5192 121.35 -124.15 108.68 1.1135 +IC H20T C219 *C220 H20S 1.5192 121.35 123.34 106.97 1.1128 +IC C31 C32 C33 C34 1.5287 111.97 180.00 112.58 1.5385 +IC C34 C32 *C33 H3X 1.5385 112.58 -122.10 109.10 1.1140 +IC C34 C32 *C33 H3Y 1.5385 112.58 121.05 109.26 1.1142 +IC C32 C33 C34 C35 1.5453 112.58 180.00 110.80 1.5074 +IC C35 C33 *C34 H4X 1.5074 110.80 -121.89 108.15 1.1141 +IC C35 C33 *C34 H4Y 1.5074 110.80 121.81 109.29 1.1125 +IC C33 C34 C35 C36 1.5385 110.80 180.00 124.10 1.3433 +IC C36 C34 *C35 H5X 1.3433 124.10 174.75 116.37 1.1008 +IC C34 C35 C36 C37 1.5074 124.10 0.00 125.00 1.5143 !cis db +IC C37 C35 *C36 H6X 1.5143 125.00 -174.44 119.05 1.1017 +IC C35 C36 C37 C38 1.3433 125.00 180.00 117.59 1.5177 +IC C38 C36 *C37 H7X 1.5177 117.59 -122.41 107.65 1.1123 +IC C38 C36 *C37 H7Y 1.5177 117.59 123.72 109.79 1.1133 +IC C36 C37 C38 C39 1.5143 117.59 180.00 126.89 1.3482 +IC C39 C37 *C38 H8X 1.3482 126.89 179.60 114.90 1.1010 +IC C37 C38 C39 C310 1.5177 126.89 0.00 126.25 1.5108 !cis db +IC C310 C38 *C39 H9X 1.5108 126.25 -179.63 118.76 1.1018 +IC C38 C39 C310 C311 1.3482 126.25 180.00 114.73 1.5131 +IC C311 C39 *C310 H10X 1.5177 117.59 -122.41 107.65 1.1123 +IC C311 C39 *C310 H10Y 1.5177 117.59 123.72 109.79 1.1133 +IC C39 C310 C311 C312 1.5108 114.73 180.00 127.49 1.3509 +IC C312 C310 *C311 H11X 1.3482 126.89 179.60 114.90 1.1010 +IC C310 C311 C312 C313 1.5131 127.49 0.00 126.92 1.5159 !cis db +IC C313 C311 *C312 H12X 1.5108 126.25 -179.63 118.76 1.1018 +IC C311 C312 C313 C314 1.3509 126.92 180.00 118.29 1.5170 +IC C314 C312 *C313 H13X 1.5177 117.59 -122.41 107.65 1.1123 +IC C314 C312 *C313 H13Y 1.5177 117.59 123.72 109.79 1.1133 +IC C312 C313 C314 C315 1.5159 118.29 180.00 127.41 1.3481 +IC C315 C313 *C314 H14X 1.3509 126.92 180.00 118.29 1.5170 +IC C313 C314 C315 C316 1.5170 127.41 0.00 125.25 1.5075 !cis db +IC C316 C314 *C315 H15X 1.5108 126.25 -179.63 118.76 1.1018 +IC C314 C315 C316 C317 1.3481 125.25 180.00 113.42 1.5450 +IC C317 C315 *C316 H16X 1.5177 117.59 -122.41 107.65 1.1123 +IC C317 C315 *C316 H16Y 1.5177 117.59 123.72 109.79 1.1133 +IC C315 C316 C317 C318 1.5075 113.42 180.00 116.08 1.5437 +IC C318 C316 *C317 H17X 1.5177 117.59 -122.41 107.65 1.1123 +IC C318 C316 *C317 H17Y 1.5177 117.59 123.72 109.79 1.1133 +IC C316 C317 C318 C319 1.5450 116.08 180.00 116.10 1.6007 +IC C319 C317 *C318 H18X 1.5177 117.59 -122.41 107.65 1.1123 +IC C319 C317 *C318 H18Y 1.5177 117.59 123.72 109.79 1.1133 +IC C317 C318 C319 C320 1.5437 116.10 180.00 132.00 1.5738 +IC C320 C318 *C319 H19X 1.5177 117.59 -122.41 107.65 1.1123 +IC C320 C318 *C319 H19Y 1.5177 117.59 123.72 109.79 1.1133 +IC C318 C319 C320 H20Z 1.6007 132.00 -119.54 110.70 1.1112 +IC H20Z C319 *C320 H20X 1.5177 117.59 -122.41 107.65 1.1123 +IC H20Z C319 *C320 H20Y 1.5177 117.59 123.72 109.79 1.1133 + +* \\\\ CHARMM36 All-Hydrogen Nucleic Acid Topology File //// +* Alexander D. MacKerell Jr. and coworkers +* April 2011 +* All comments to the CHARMM web site: www.charmm.org +* parameter set discussion forum +* +36 1 + +!2010/2011 additions +! ejd, 2010 RNA update +! adm, 2011 DNA update +! For DNA update, new atom type required for P of DNA. This required +! replication of a number of parameters and the creation of new +! patches, DEOX and DEO5, to convert RNA to DNA, such that previous +! CHARMM scripts to generate DNA will no longer work. Note that the +! atom type change to P3 ONLY applies to the phosphodester linkage in +! DNA and NOT to terminal phosphates, DMP etc. +! + +!example of new generate/patch combination to generate DNA +! +!read sequence card +!* 1bna, strand 1 +!* +!3 +!cyt gua cyt +! +!generate a first 5ter last 3ter setup warn +! +!patch deo5 a 1 setup warn !special patch for 5-terminal deoxy residue +!patch deox a 2 setup warn !new patch to convert RNA to DNA +!patch deox a 3 setup warn !no special patch required for 3-terminal deoxy residue +! +!autogenerate angles dihedrals !Use of AUTOGENERATE is essential + +! +!references +! +!NUCLEIC ACIDS +! +!Denning, E.J., Priyakumar, U.D., Nilsson, L., and MacKerell Jr., A.D., +!“Impact of 2’-hydroxyl sampling on the conformational properties of +!RNA: Update of the CHARMM all-atom additive force field for RNA,” +!JCC, 32: 1929-1943, 2011, PMC3082605 +! +!Hart, K., Foloppe, N., Baker, C.M., Denning, E.J., Nilsson, L. +!and MacKerell Jr., A.D. “Optimization of the CHARMM additive force +!field for DNA: Improved treatment of the BI/BII conformational +!equilibrium,” JCTC, 8:348–362, 2012, PMC3285246 +! + +!Foloppe, N. and MacKerell, Jr., A.D. "All-Atom Empirical Force Field for +!Nucleic Acids: 1) Parameter Optimization Based on Small Molecule and +!Condensed Phase Macromolecular Target Data. JCC, 2000, 21: 86-104. +! +!MacKerell, Jr., A.D. and Banavali, N. "All-Atom Empirical Force Field for +!Nucleic Acids: 2) Application to Molecular Dynamics Simulations of DNA +!and RNA in Solution. JCC, 2000, 21: 105-120. +! + + +MASS 91 HN1 1.008000 H ! Nucleic acid amine proton +MASS 92 HN2 1.008000 H ! Nucleic acid ring nitrogen proton +MASS 93 HN3 1.008000 H ! Nucleic acid aromatic carbon proton +MASS 94 HN4 1.008000 H ! Nucleic acid phosphate hydroxyl proton +MASS 95 HN5 1.008000 H ! Nucleic acid ribose hydroxyl proton +MASS 96 HN6 1.008000 H ! Nucleic acid ribose aliphatic proton +MASS 97 HN7 1.008000 H ! Nucleic acid proton (equivalent to protein HA) +MASS 98 HN8 1.008000 H ! Bound to CN8 in nucleic acids/model compounds +MASS 99 HN9 1.008000 H ! Bound to CN9 in nucleic acids/model compounds +MASS 100 CN1 12.011000 C ! Nucleic acid carbonyl carbon +MASS 101 CN1T 12.011000 C ! Nucleic acid carbonyl carbon (T/U C2) +MASS 102 CN2 12.011000 C ! Nucleic acid aromatic carbon to amide +MASS 103 CN3 12.011000 C ! Nucleic acid aromatic carbon +MASS 104 CN3T 12.011000 C ! Nucleic acid aromatic carbon, Thy C5 +MASS 105 CN4 12.011000 C ! Nucleic acid purine C8 and ADE C2 +MASS 106 CN5 12.011000 C ! Nucleic acid purine C4 and C5 +MASS 107 CN5G 12.011000 C ! Nucleic acid guanine C5 +MASS 108 CN7 12.011000 C ! Nucleic acid carbon (equivalent to protein CT1) +MASS 109 CN7B 12.011000 C ! Nucleic acid aliphatic carbon for C1' +MASS 110 CN8 12.011000 C ! Nucleic acid carbon (equivalent to protein CT2) +MASS 111 CN8B 12.011000 C ! Nucleic acid carbon (equivalent to protein CT2) +MASS 112 CN9 12.011000 C ! Nucleic acid carbon (equivalent to protein CT3) +MASS 113 NN1 14.007000 N ! Nucleic acid amide nitrogen +MASS 114 NN2 14.007000 N ! Nucleic acid protonated ring nitrogen +MASS 115 NN2B 14.007000 N ! From NN2, for N9 in GUA different from ADE +MASS 116 NN2U 14.007000 N ! Nucleic acid protonated ring nitrogen, ura N3 +MASS 117 NN2G 14.007000 N ! Nucleic acid protonated ring nitrogen, gua N1 +MASS 118 NN3 14.007000 N ! Nucleic acid unprotonated ring nitrogen +MASS 119 NN3A 14.007000 N ! Nucleic acid unprotonated ring nitrogen, ade N1 and N3 +MASS 120 NN3G 14.007000 N ! Nucleic acid unprotonated ring nitrogen, gua N3 +MASS 121 NN4 14.007000 N ! Nucleic acid purine N7 +MASS 122 NN6 14.007000 N ! Nucleic acid sp3 amine nitrogen (equiv to protein nh3) +MASS 123 ON1 15.999400 O ! Nucleic acid carbonyl oxygen +MASS 124 ON1C 15.999400 O ! Nucleic acid carbonyl oxygen, cyt O2 +MASS 125 ON2 15.999400 O ! Nucleic acid phosphate ester oxygen +MASS 126 ON3 15.999400 O ! Nucleic acid =O in phosphate +MASS 127 ON4 15.999400 O ! Nucleic acid phosphate hydroxyl oxygen +MASS 128 ON5 15.999400 O ! Nucleic acid ribose hydroxyl oxygen +MASS 129 ON6 15.999400 O ! Nucleic acid deoxyribose ring oxygen +MASS 130 ON6B 15.999400 O ! Nucleic acid ribose ring oxygen +MASS 131 P 30.974000 P ! phosphorus +MASS 132 P2 30.974000 P ! phosphorus, adm, 2011 DNA update + +DECL +P +DECL +O1P +DECL +O2P +DECL +O5' +DECL -O3' + +DEFA FIRS none LAST none +AUTOGENERATE ANGLES DIHEDRALS PATCH + +RESI GUA -1.00 ! O6 +ATOM P P 1.50 ! || +ATOM O1P ON3 -0.78 ! C6 +ATOM O2P ON3 -0.78 ! / \ +ATOM O5' ON2 -0.57 ! H1-N1 C5--N7\\ +ATOM C5' CN8B -0.08 ! | || C8-H8 +ATOM H5' HN8 0.09 ! C2 C4--N9/ +ATOM H5'' HN8 0.09 ! / \\ / \ +GROUP ! H21-N2 N3 \ +ATOM C4' CN7 0.16 ! | \ +ATOM H4' HN7 0.09 ! H22 \ +ATOM O4' ON6B -0.50 ! \ +ATOM C1' CN7B 0.16 ! O1P H5' H4' O4' \ +ATOM H1' HN7 0.09 ! | | \ / \ \ +GROUP ! -P-O5'-C5'---C4' C1' +ATOM N9 NN2B -0.02 ! | | \ / \ +ATOM C4 CN5 0.26 ! O2P H5'' C3'--C2' H1' +ATOM N2 NN1 -0.68 ! / \ / \ +ATOM H21 HN1 0.32 ! O3' H3' O2' H2'' +ATOM H22 HN1 0.35 ! | | +ATOM N3 NN3G -0.74 ! H2' +ATOM C2 CN2 0.75 +ATOM N1 NN2G -0.34 +ATOM H1 HN2 0.26 +ATOM C6 CN1 0.54 +ATOM O6 ON1 -0.51 +ATOM C5 CN5G 0.00 +ATOM N7 NN4 -0.60 +ATOM C8 CN4 0.25 +ATOM H8 HN3 0.16 +GROUP +ATOM C2' CN7B 0.14 +ATOM H2'' HN7 0.09 +ATOM O2' ON5 -0.66 +ATOM H2' HN5 0.43 +GROUP +ATOM C3' CN7 0.01 +ATOM H3' HN7 0.09 +ATOM O3' ON2 -0.57 +BOND P O1P P O2P P O5' +BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND C2 N2 C2 N1 N2 H21 +BOND N2 H22 N1 H1 N1 C6 C6 C5 +BOND C5 N7 C2' C3' C3' O3' O3' +P +BOND C2' O2' O2' H2' +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C8 H8 +DOUBLE C2 N3 C4 C5 N7 C8 C6 O6 +IMPR C2 N3 N1 N2 C6 N1 C5 O6 N2 H21 C2 H22 +DONO H21 N2 +DONO H22 N2 +DONO H1 N1 +DONO H2' O2' +ACCE O6 C6 +ACCE N3 +ACCE N7 +ACCE O1P P +ACCE O2P P +ACCE O2' +ACCE O3' +ACCE O4' +ACCE O5' +! Chi and sugar-phosphate backbone in B-DNA like conformation +BILD -O3' P O5' C5' 1.6001 101.45 -46.90 119.00 1.4401 !alpha +BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5' C5' C4' 1.5996 119.00 -146.00 110.04 1.5160 !beta +BILD O5' C5' C4' C3' 1.4401 108.83 60.00 116.10 1.5284 !gamma +BILD C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta +BILD C4' C3' O3' +P 1.5284 111.92 155.00 119.05 1.6001 !epsilon +BILD C3' O3' +P +O5' 1.4212 119.05 -95.20 101.45 1.5996 !zeta +BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 !puck +BILD C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +BILD O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi +BILD C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 +BILD C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 +BILD C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 +BILD N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 +BILD C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 +BILD C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 +BILD N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 +BILD N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 +BILD H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 +BILD N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 +BILD C6 C2 *N1 H1 1.393 124.9 180.0 117.4 1.03 +BILD C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 +BILD N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 + + +RESI ADE -1.00 ! H61 H62! +ATOM P P 1.50 ! \ / +ATOM O1P ON3 -0.78 ! N6 +ATOM O2P ON3 -0.78 ! | +ATOM O5' ON2 -0.57 ! C6 +ATOM C5' CN8B -0.08 ! // \ +ATOM H5' HN8 0.09 ! N1 C5--N7\\ +ATOM H5'' HN8 0.09 ! | || C8-H8 +GROUP ! C2 C4--N9/ +ATOM C4' CN7 0.16 ! / \\ / \ +ATOM H4' HN7 0.09 ! H2 N3 \ +ATOM O4' ON6B -0.50 ! \ +ATOM C1' CN7B 0.16 ! \ +ATOM H1' HN7 0.09 ! \ +GROUP ! O1P H5' H4' O4' \ +ATOM N9 NN2 -0.05 ! | | \ / \ \ +ATOM C5 CN5 0.28 ! -P-O5'-C5'---C4' C1' +ATOM N7 NN4 -0.71 ! | | \ / \ +ATOM C8 CN4 0.34 ! O2P H5'' C3'--C2' H1' +ATOM H8 HN3 0.12 ! / \ / \ +ATOM N1 NN3A -0.74 ! O3' H3' O2' H2'' +ATOM C2 CN4 0.50 ! | | +ATOM H2 HN3 0.13 ! H2' +ATOM N3 NN3A -0.75 +ATOM C4 CN5 0.43 +ATOM C6 CN2 0.46 +ATOM N6 NN1 -0.77 +ATOM H61 HN1 0.38 +ATOM H62 HN1 0.38 +GROUP +ATOM C2' CN7B 0.14 +ATOM H2'' HN7 0.09 +ATOM O2' ON5 -0.66 +ATOM H2' HN5 0.43 +GROUP +ATOM C3' CN7 0.01 +ATOM H3' HN7 0.09 +ATOM O3' ON2 -0.57 +BOND P O1P P O2P P O5' +BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 +BOND C2' C3' C2' O2' O2' H2' C3' O3' O3' +P +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C8 H8 C2 H2 +DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 +IMPR N6 C6 H61 H62 C6 N1 C5 N6 +DONO H61 N6 +DONO H62 N6 +DONO H2' O2' +ACCE N3 +ACCE N7 +ACCE N1 +ACCE O1P P +ACCE O2P P +ACCE O2' +ACCE O3' +ACCE O4' +ACCE O5' +BILD -O3' P O5' C5' 1.6001 101.45 -46.90 119.00 1.4401 !alpha +BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5' C5' C4' 1.5996 119.00 -146.00 110.04 1.5160 !beta +BILD O5' C5' C4' C3' 1.4401 108.83 60.00 116.10 1.5284 !gamma +BILD C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta +BILD C4' C3' O3' +P 1.5284 111.92 155.00 119.05 1.6001 !epsilon +BILD C3' O3' +P +O5' 1.4212 119.05 -95.20 101.45 1.5996 !zeta +BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 !puck +BILD C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +BILD O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi +BILD C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +BILD C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +BILD C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +BILD C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +BILD N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +BILD C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +BILD N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +BILD C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +BILD N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +BILD H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +BILD C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +BILD N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +BILD H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +BILD N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +BILD N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 + +RESI CYT -1.00 +ATOM P P 1.50 ! +ATOM O1P ON3 -0.78 ! H42 H41 +ATOM O2P ON3 -0.78 ! \ / +ATOM O5' ON2 -0.57 ! N4 +ATOM C5' CN8B -0.08 ! | +ATOM H5' HN8 0.09 ! C4 +ATOM H5'' HN8 0.09 ! / \\ +GROUP ! H5-C5 N3 +ATOM C4' CN7 0.16 ! || | +ATOM H4' HN7 0.09 ! H6-C6 C2 +ATOM O4' ON6B -0.50 ! \ / \\ +ATOM C1' CN7B 0.16 ! N1 O2 +ATOM H1' HN7 0.09 ! \ +GROUP ! \ +ATOM N1 NN2 -0.13 ! \ +ATOM C6 CN3 0.05 ! O1P H5' H4' O4' \ +ATOM H6 HN3 0.17 ! | | \ / \ \ +ATOM C5 CN3 -0.13 ! -P-O5'-C5'---C4' C1' +ATOM H5 HN3 0.07 ! | | \ / \ +ATOM C2 CN1 0.52 ! O2P H5'' C3'--C2' H1' +ATOM O2 ON1C -0.49 ! / \ / \ +ATOM N3 NN3 -0.66 ! O3' H3' O2' H2'' +ATOM C4 CN2 0.65 ! | | +ATOM N4 NN1 -0.75 ! H2' +ATOM H41 HN1 0.37 +ATOM H42 HN1 0.33 +GROUP +ATOM C2' CN7B 0.14 +ATOM H2'' HN7 0.09 +ATOM O2' ON5 -0.66 +ATOM H2' HN5 0.43 +GROUP +ATOM C3' CN7 0.01 +ATOM H3' HN7 0.09 +ATOM O3' ON2 -0.57 +BOND P O1P P O2P P O5' +BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N1 C1' C2' N1 C2 N1 C6 +BOND C2 N3 C4 N4 N4 H41 N4 H42 +BOND C4 C5 C2' C3' C3' O3' O3' +P +BOND C2' O2' O2' H2' +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C5 H5 C6 H6 +DOUBLE C2 O2 C5 C6 N3 C4 +IMPR C2 N1 N3 O2 C4 N3 C5 N4 +IMPR N4 C4 H41 H42 +DONO H42 N4 +DONO H2' O2' +DONO H41 N4 +ACCE O2 C2 +ACCE N3 +ACCE O1P P +ACCE O2P P +ACCE O2' +ACCE O3' +ACCE O4' +ACCE O5' + +BILD -O3' P O5' C5' 1.6001 101.45 -46.90 119.00 1.4401 !alpha +BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5' C5' C4' 1.5996 119.00 -146.00 110.04 1.5160 !beta +BILD O5' C5' C4' C3' 1.4401 108.83 60.00 116.10 1.5284 !gamma +BILD C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta +BILD C4' C3' O3' +P 1.5284 111.92 155.00 119.05 1.6001 !epsilon +BILD C3' O3' +P +O5' 1.4212 119.05 -95.20 101.45 1.5996 !zeta +BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 +BILD C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +BILD O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi +BILD C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 +BILD C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 +BILD C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 +BILD N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 +BILD N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 +BILD C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 +BILD N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 +BILD H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 +BILD C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 + +RESI THY -1.00 ! H51 O4 +ATOM P P 1.50 ! | || +ATOM O1P ON3 -0.78 ! H52-C5M C4 H3 +ATOM O2P ON3 -0.78 ! | \ / \ / +ATOM O5' ON2 -0.57 ! H53 C5 N3 +ATOM C5' CN8B -0.08 ! || | +ATOM H5' HN8 0.09 ! H6-C6 C2 +ATOM H5'' HN8 0.09 ! \ / \\ +GROUP ! N1 O2 +ATOM C4' CN7 0.16 ! \ +ATOM H4' HN7 0.09 ! \ +ATOM O4' ON6B -0.50 ! \ +ATOM C1' CN7B 0.16 ! O1P H5' H4' O4' \ +ATOM H1' HN7 0.09 ! | | \ / \ \ +GROUP ! -P-O5'-C5'---C4' C1' +ATOM N1 NN2B -0.34 ! | | \ / \ +ATOM C6 CN3 0.17 ! O2P H5'' C3'--C2' H1' +ATOM H6 HN3 0.17 ! / \ / \ +ATOM C2 CN1T 0.51 ! O3' H3' O2' H2'' +ATOM O2 ON1 -0.41 ! | | +ATOM N3 NN2U -0.46 ! H2' +ATOM H3 HN2 0.36 ! +ATOM C4 CN1 0.50 ! +ATOM O4 ON1 -0.45 ! +ATOM C5 CN3T -0.15 +ATOM C5M CN9 -0.11 +ATOM H51 HN9 0.07 +ATOM H52 HN9 0.07 +ATOM H53 HN9 0.07 +GROUP +ATOM C2' CN7B 0.14 +ATOM H2'' HN7 0.09 +ATOM O2' ON5 -0.66 +ATOM H2' HN5 0.43 +GROUP +ATOM C3' CN7 0.01 +ATOM H3' HN7 0.09 +ATOM O3' ON2 -0.57 +BOND P O1P P O2P P O5' +BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N1 C1' C2' N1 C2 N1 C6 +BOND C2 N3 N3 H3 N3 C4 C4 C5 +BOND C5 C5M C2' C3' C3' O3' O3' +P +BOND C2' O2' O2' H2' +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C6 H6 C5M H51 C5M H52 C5M H53 +DOUBLE C2 O2 C4 O4 C5 C6 +IMPR C2 N1 N3 O2 C4 N3 C5 O4 C5 C4 C6 C5M +DONO H3 N3 +DONO H2' O2' +ACCE O2 C2 +ACCE O4 C4 +ACCE O1P P +ACCE O2P P +ACCE O2' +ACCE O3' +ACCE O4' +ACCE O5' + +BILD -O3' P O5' C5' 1.6001 101.45 -46.90 119.00 1.4401 !alpha +BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5' C5' C4' 1.5996 119.00 -146.00 110.04 1.5160 !beta +BILD O5' C5' C4' C3' 1.4401 108.83 60.00 116.10 1.5284 +BILD C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 +BILD C4' C3' O3' +P 1.5284 111.92 155.00 119.05 1.6001 +BILD C3' O3' +P +O5' 1.4212 119.05 -95.20 101.45 1.5996 +BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 +BILD C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +BILD O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi +BILD C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 +BILD C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 +BILD C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 +BILD N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 +BILD N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 +BILD C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 +BILD C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 +BILD C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 +BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +BILD C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 +BILD C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +BILD H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 +BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5'' 0.0 0. 115.0 0.0 0.0 + +RESI URA -1.00 ! O4 +ATOM P P 1.50 ! || +ATOM O1P ON3 -0.78 ! C4 H3 +ATOM O2P ON3 -0.78 ! / \ / +ATOM O5' ON2 -0.57 ! H5-C5 N3 +ATOM C5' CN8B -0.08 ! || | +ATOM H5' HN8 0.09 ! H6-C6 C2 +ATOM H5'' HN8 0.09 ! \ / \\ +GROUP ! N1 O2 +ATOM C4' CN7 0.16 ! \ +ATOM H4' HN7 0.09 ! \ +ATOM O4' ON6B -0.50 ! \ +ATOM C1' CN7B 0.16 ! O1P H5' H4' O4' \ +ATOM H1' HN7 0.09 ! | | \ / \ \ +GROUP ! -P-O5'-C5'---C4' C1' +ATOM N1 NN2B -0.34 ! | | \ / \ +ATOM C6 CN3 0.20 ! O2P H5'' C3'--C2' H1' +ATOM H6 HN3 0.14 ! / \ / \ +ATOM C2 CN1T 0.55 ! O3' H3' O2' H2'' +ATOM O2 ON1 -0.45 ! | | +ATOM N3 NN2U -0.46 ! H2' +ATOM H3 HN2 0.36 ! +ATOM C4 CN1 0.53 ! +ATOM O4 ON1 -0.48 ! +ATOM C5 CN3 -0.15 ! +ATOM H5 HN3 0.10 ! +GROUP +ATOM C2' CN7B 0.14 +ATOM H2'' HN7 0.09 +ATOM O2' ON5 -0.66 +ATOM H2' HN5 0.43 +GROUP +ATOM C3' CN7 0.01 +ATOM H3' HN7 0.09 +ATOM O3' ON2 -0.57 +BOND P O1P P O2P P O5' +BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N1 C1' C2' N1 C2 N1 C6 +BOND C2 N3 N3 H3 N3 C4 C4 C5 +BOND C2' C3' C3' O3' O3' +P +BOND C2' O2' O2' H2' +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C5 H5 C6 H6 +DOUBLE C2 O2 C4 O4 C5 C6 +IMPR C2 N1 N3 O2 C4 N3 C5 O4 +DONO H3 N3 +DONO H2' O2' +ACCE O2 C2 +ACCE O4 C4 +ACCE O1P P +ACCE O2P P +ACCE O2' +ACCE O3' +ACCE O4' +ACCE O5' +BILD -O3' P O5' C5' 1.6001 101.45 -39.25 119.00 1.4401 +BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 +BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 +BILD P O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 +BILD O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 +BILD C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 +BILD C4' C3' O3' +P 1.5284 111.92 159.13 119.05 1.6001 +BILD C3' O3' +P +O5' 1.4212 119.05 -98.86 101.45 1.5996 +BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +BILD C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 +BILD C3' C2' C1' N1 1.5284 101.97 144.39 113.71 1.4896 +BILD O4' C1' N1 C2 1.5251 113.71 -96.0 117.06 1.3746 +BILD C1' C2 *N1 C6 1.4896 117.06 -180.0 121.3 1.379 +BILD C2 N1 C6 C5 1.379 121.3 0.0 122.8 1.338 +BILD C6 N1 C2 N3 1.380 121.3 0.0 114.8 1.373 +BILD N1 N3 *C2 O2 1.379 114.8 -180.0 122.0 1.218 +BILD N1 C2 N3 C4 1.379 114.8 0.0 127.0 1.383 +BILD C5 N3 *C4 O4 1.440 114.7 180.0 119.8 1.227 +BILD C2 C4 *N3 H3 1.373 127.0 180.0 116.5 1.03 +BILD C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 +BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 + +! NOTE the option to regenerate all angles and dihedrals allows +! the explicit inclusion of the THET and DIHE terms to be omitted +! even if the PRES is used in a PATCH statement. It is important to +! inspect the patches prior to use to determine if they should be used +! in a GENErate or PATCh statement and/or if the AUTOgeneration of +! angles and dihedrals is required. +! see AUTOgen ANGLes DIHEdrals in STRUCTURE section of the +! documentation + +PRES DEO5 0.00 ! Patch to make the 5-terminal nucleotide into DEOXYribose +DELETE ATOM O2' ! Follow with AUTOGENERATE ANGLES DIHEDRALS + +GROUP ! To correct O4' atom type in DNA (NF) +ATOM C4' CN7 0.16 ! +ATOM H4' HN7 0.09 ! +ATOM O4' ON6 -0.50 ! +ATOM C1' CN7B 0.16 ! +ATOM H1' HN7 0.09 ! +GROUP +ATOM C2' CN8 -0.18 +ATOM H2' HN8 0.09 +ATOM H2'' HN8 0.09 + +BOND C2' H2' +BILD C1' C3' *C2' H2' 0.0 0.0 -115.0 0.0 0.0 + +PRES DEOX 1.50 ! Patch to make non 5-terminal DEOXyribose nucleotides +DELETE ATOM O2' ! Follow with AUTOGENERATE ANGLES DIHEDRALS + +ATOM P P2 1.50 ! switch type P to type P2 as required to apply + ! 2011 DNA update to zeta in DNA only +GROUP ! To correct O4' atom type in DNA (NF) +ATOM C4' CN7 0.16 ! +ATOM H4' HN7 0.09 ! +ATOM O4' ON6 -0.50 ! +ATOM C1' CN7B 0.16 ! +ATOM H1' HN7 0.09 ! +GROUP +ATOM C2' CN8 -0.18 +ATOM H2' HN8 0.09 +ATOM H2'' HN8 0.09 + +BOND C2' H2' +BILD C1' C3' *C2' H2' 0.0 0.0 -115.0 0.0 0.0 + +PRES 5TER 0.00 ! 5'-terminal HYDROXYL patch, from MeOH + ! use in generate statement +GROUP +ATOM H5T HN5 0.43 +ATOM O5' ON5 -0.66 +ATOM C5' CN8B 0.05 +ATOM H5' HN8 0.09 +ATOM H5'' HN8 0.09 +! +DELETE ATOM P +DELETE ATOM O1P +DELETE ATOM O2P +! +BOND H5T O5' +DONO H5T O5' +BILD H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000 + +PRES 5MET 0.00 ! 5'-ribose METHYL patch + ! use in generate statement, doesn't work with DEOx patches +GROUP +ATOM C5' CN9 -0.27 +ATOM H5' HN9 0.09 +ATOM H5'' HN9 0.09 +ATOM H53' HN9 0.09 ! Can't use ''' and avoid conflict with THY +! +DELETE ATOM O5' +DELETE ATOM P +DELETE ATOM O1P +DELETE ATOM O2P +! +BOND C5' H53' +IC C3' C4' C5' H53' 0.0000 0.00 180.00 0.00 0.0000 +IC H53' C4' *C5' H5' 0.0000 0.00 120.00 0.00 0.0000 +IC H53' C4' *C5' H5'' 0.0000 0.00 -120.00 0.00 0.0000 + +PRES 5PHO -1.00 ! 5'terminal PHOSPHATE patch + ! use in generate statement +GROUP +ATOM C5' CN8B -0.08 +ATOM H5' HN8 0.09 +ATOM H5'' HN8 0.09 +ATOM P P 1.50 +ATOM O1P ON3 -0.82 +ATOM O2P ON3 -0.82 +ATOM O5' ON2 -0.62 +ATOM O5T ON4 -0.68 +ATOM H5T HN4 0.34 +BOND O5T P H5T O5T +DONO H5T O5T +! Built in B-DNA-like conformation (NF) +BILD C4' C5' O5' P 0.0000 000.00 -146.00 000.00 0.0000 +BILD C5' O5' P O5T 0.0000 000.00 -46.90 000.00 0.0000 +BILD O5T O5' *P O1P 0.0000 000.00 -115.82 000.00 0.0000 +BILD O5T O5' *P O2P 0.0000 000.00 115.90 000.00 0.0000 +BILD H5T O5T P O5' 0.0000 000.00 -95.20 000.00 0.0000 + +PRES 5POM -1.00 ! 5'terminal Methyl-Phosphate patch + ! use in generate statement +GROUP +ATOM C5' CN8B -0.08 +ATOM H5' HN8 0.09 +ATOM H5'' HN8 0.09 +ATOM P P 1.50 +ATOM O1P ON3 -0.78 +ATOM O2P ON3 -0.78 +ATOM O5' ON2 -0.57 +ATOM O5T ON2 -0.57 +ATOM C5T CN9 -0.17 +ATOM H5T1 HN9 0.09 +ATOM H5T2 HN9 0.09 +ATOM H5T3 HN9 0.09 + +BOND O5T P O5T C5T C5T H5T1 C5T H5T2 +BOND C5T H5T3 +!DONO H5T O5T +! Built in B-DNA-like conformation (NF) +BILD C4' C5' O5' P 0.0000 000.00 -146.00 000.00 0.0000 +BILD C5' O5' P O5T 0.0000 000.00 -46.90 000.00 0.0000 +BILD O5T O5' *P O1P 0.0000 000.00 -115.82 000.00 0.0000 +BILD O5T O5' *P O2P 0.0000 000.00 115.90 000.00 0.0000 +BILD C5T O5T P O5' 0.0000 000.00 -95.20 000.00 0.0000 +BILD H5T1 C5T O5T P 0.0000 000.00 180.20 000.00 0.0000 +BILD H5T2 C5T O5T P 0.0000 000.00 60.00 000.00 0.0000 +BILD H5T3 C5T O5T P 0.0000 000.00 -60.00 000.00 0.0000 + +PRES 3TER 0.00 ! 3'terminal HYDROXYL patch, from MeOH + ! use in generate statement +GROUP +ATOM C3' CN7 0.14 +ATOM H3' HN7 0.09 +ATOM O3' ON5 -0.66 +ATOM H3T HN5 0.43 +BOND O3' H3T +DONO H3T O3' +BILD H3T O3' C3' C4' 0.9600 114.97 148.63 111.92 1.5284 + +PRES 3PHO -1.00 ! 3'terminal PHOSPHATE patch + ! use in generate statement +GROUP +ATOM C3' CN7 0.01 +ATOM H3' HN7 0.09 +ATOM P3 P 1.50 +ATOM O1P3 ON3 -0.82 +ATOM O2P3 ON3 -0.82 +ATOM O3' ON2 -0.62 +ATOM O3T ON4 -0.68 +ATOM H3T HN4 0.34 +BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T +DONO H3T O3T +ACCE O3T +ACCE O1P3 +ACCE O2P3 +! Build in B-DNA-like conformation (NF) +BILD C4' C3' O3' P3 0.0000 000.00 155.00 000.00 0.0000 +BILD C3' O3' P3 O3T 0.0000 000.00 -95.20 000.00 0.0000 +BILD O3T O3' *P3 O1P3 0.0000 000.00 -115.82 000.00 0.0000 +BILD O3T O3' *P3 O2P3 0.0000 000.00 115.90 000.00 0.0000 +BILD H3T O3T P3 O3' 0.0000 000.00 -46.90 000.00 0.0000 + +PRES 3POM -1.00 ! 3'terminal Methyl Phosphate patch + ! use in generate statement +! To build model compound with OPO3-CH3 at the 3' end (nicolas) +GROUP +ATOM C3' CN7 0.01 +ATOM H3' HN7 0.09 +ATOM P3 P 1.50 +ATOM O1P3 ON3 -0.78 +ATOM O2P3 ON3 -0.78 +ATOM O3' ON2 -0.57 +ATOM O3T ON2 -0.57 +ATOM C3T CN9 -0.17 +ATOM H3T1 HN9 0.09 +ATOM H3T2 HN9 0.09 +ATOM H3T3 HN9 0.09 + +BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T O3T C3T +BOND C3T H3T1 C3T H3T2 C3T H3T3 +ACCE O3' +ACCE O5' +ACCE O1P3 +ACCE O2P3 +BILD C4' C3' O3' P3 0.0000 000.00 155.00 000.00 0.0000 +BILD C3' O3' P3 O3T 0.0000 000.00 -95.22 000.00 0.0000 +BILD O3T O3' *P3 O1P3 0.0000 000.00 -115.82 000.00 0.0000 +BILD O3T O3' *P3 O2P3 0.0000 000.00 115.90 000.00 0.0000 +BILD C3T O3T P3 O3' 0.0000 000.00 -46.90 000.00 0.0000 +BILD H3T1 C3T O3T P3 0.0000 000.00 180.00 000.00 0.0000 +BILD H3T2 C3T O3T P3 0.0000 000.00 60.00 000.00 0.0000 +BILD H3T3 C3T O3T P3 0.0000 000.00 -60.00 000.00 0.0000 + +PRES 3PO3 -2.00 ! 3'terminal PHOSPHATE patch + ! use in generate statement + ! Added by Nicolas, to be consistent with model componds +GROUP +ATOM C3' CN7 -0.09 +ATOM H3' HN7 0.09 +ATOM P3 P 1.10 +ATOM O3' ON2 -0.40 +ATOM O1P3 ON3 -0.90 +ATOM O2P3 ON3 -0.90 +ATOM O3P3 ON3 -0.90 +BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3P3 +ACCE O1P3 +ACCE O2P3 +ACCE O3P3 +BILD C4' C3' O3' P3 0.0000 000.00 180.00 000.00 0.0000 +BILD C3' O3' P3 O3P3 0.0000 000.00 -39.52 000.00 0.0000 +BILD O3P3 O3' *P3 O1P3 0.0000 000.00 -115.82 000.00 0.0000 +BILD O3P3 O3' *P3 O2P3 0.0000 000.00 115.90 000.00 0.0000 +BILD O3' P3 O3P3 O3T 0.0000 000.00 180.00 000.00 0.0000 +BILD P3 O3P3 O3T H3T 0.0000 000.00 180.00 000.00 0.0000 + +PRES DELB 0.00 ! patch to delete all possible base atoms + ! of Cyt,Gua,Ade,Thy and Ura + ! +!note: error messages will be obtained due to atoms not present in +!residue being "deleted" by this patch +!cyt section +DELE ATOM N1 +DELE ATOM C6 +DELE ATOM H6 +DELE ATOM C2 +DELE ATOM O2 +DELE ATOM N3 +DELE ATOM C4 +DELE ATOM N4 +DELE ATOM H41 +DELE ATOM H42 +DELE ATOM C5 +DELE ATOM H5 +!gua section +DELE ATOM N9 +DELE ATOM H1 +DELE ATOM N2 +DELE ATOM H21 +DELE ATOM H22 +DELE ATOM O6 +DELE ATOM N7 +DELE ATOM C8 +DELE ATOM H8 +!ade section +DELE ATOM H2 +DELE ATOM N6 +DELE ATOM H61 +DELE ATOM H62 +!thy/ura section +DELE ATOM H3 +DELE ATOM O4 +DELE ATOM C5M +DELE ATOM H51 +DELE ATOM H52 +DELE ATOM H53 + +PRES CY35 0.0 ! patch to make a cyclic 3'-5' nucleotide + ! use AUTOGEN ANGLE DIHE after this patch +BOND O3' P ! but before water-generation + +PRES LKNA 0.0 ! Patch to join to nucleic acid segments (eg for IMAGES) + ! eg: patch sega 10 segb 1 + ! sega should have std 3' (gene sega ... last none) + ! segb should have std 5' (gene segb ... first none) + ! USE AUTOgen ANGL DIHE after this patch, + ! but before water-generation +BOND 1O3' 2P +IC 1O3' 2P 2O5' 2C5' 1.6001 101.45 -39.25 119.00 1.4401 +IC 1O3' 2O5' *2P 2O1P 1.6001 101.45 -115.82 109.74 1.4802 +IC 1O3' 2O5' *2P 2O2P 1.6001 101.45 115.90 109.80 1.4801 +IC 1C4' 1C3' 1O3' 2P 1.5284 111.92 159.13 119.05 1.6001 +IC 1C3' 1O3' 2P 2O5' 1.4212 119.05 -98.86 101.45 1.5996 + + +* $Id: top_all36_carb.rtf,v 1.2 2015/04/20 17:05:20 ryanmcgreevy Exp $ +*>>>>>>>>>>>> All-hydrogen topologies used in the <<<<<<<<<<<<<<<< +*>>>>> development of the CHARMM carbohydrate force field<<<<<<<< +*>>>>>>>>>>>>>>>>>>>>>>>>> June 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< +*>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<< +*>>>>>>>>>> via the CHARMM web site: www.charmm.org <<<<<<<<<<<<<< +*>>>>>>>>>>>>>>> parameter set discussion forum <<<<<<<<<<<<<<<<<< +* +32 1 + +! please reference the following: + +! pyranose monosaccharides +!Guvench, O., Greene, S.N., Kamath, G., Brady, J.W., Venable, R.M., +!Pastor, R.W., MacKerell, Jr., A.D. "Additive empirical force field for +!hexopyranose monosaccharides," Journal of Computational Chemistry, 29: +!2543-2564, 2008. PMID: 18470966 + +! linear sugars, sugar alcohols, and inositol +!Hatcher, E., Guvench, O., and MacKerell, Jr., A.D. "CHARMM Additive +!All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates +!and Inositol," Journal of Chemical Theory and Computation, 5: +!1315-1327, 2009, DOI: 10.1021/ct9000608. + +! hexopyranose glycosidic linkages +!Guvench, O., Hatcher, E. R., Venable, R. M., Pastor, R. W., MacKerell, Jr., +!A. D. "Additive Empirical CHARMM Force Field for glycosyl linked +!hexopyranoses," Journal of Chemical Theory and Computation, 5, +!2353-2370, 2009, DOI: 10.1021/ct900242e + +! furanose monosaccharides +!Hatcher, E. R.; Guvench, O. and MacKerell, Jr., A.D. +!"CHARMM Additive All-Atom Force Field for Aldopentofuranose +! Carbohydrates and Fructofuranose." Journal of Physical Chemistry B. +! 113:12466-76, 2009, PMID: 19694450 + +! glycosidic linkages involving furanoses +!Raman, E. P., Guvench, O., MacKerell, Jr., A.D., "CHARMM Additive All-Atom +!Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses," +!Journal of Physical Chemistry B, 114: 12981-12994, 2010, PMID: 20845956 + +! carbohydrate derivatives and glycosidic linkages for glycoproteins +!Guvench, O.; Mallajosyula, S. S.; Raman, E. P.; Hatcher, E. R.; +!Vanommeslaeghe, K.; Foster, T. J.; Jamison, F. W. and MacKerell, Jr., A.D., +!"CHARMM additive all-atom force field for carbohydrate derivatives and its +!utility in polysaccharide and carbohydrate-protein modeling," +!Journal of Chemical Theory and Computation 2011 7 (10), 3162-3180 + +!O-glycan linkages +!Mallajosyula, S. S. and MacKerell, Jr., A.D., "Influence of Solvent and +!Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked +!Glycopeptides," +!The Journal of Physical Chemistry B 2011 115 (38), 11215-11229. + +! Phosphates and sulfates +! Mallajosyula, S. S.; Guvench, O; Hatcher E. R. and MacKerell, Jr., A.D., +! "CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates" +! Journal of Chemical Theory and Computation 2012 8 (2), 759-776. + + +! adm: Alex MacKerell +! sng: Shannon Greene +! og: Olgun Guvench +! erh: Elizabeth Hatcher +! pram: E. Prabhu Raman +! sai: Sairam S. Mallajosyula + +! tip3p water +!MASS 1 HCTIP3 1.00800 H ! TIP3P water hydrogen +!MASS 2 OCTIP3 15.99940 O ! TIP3P water oxygen +! C6H12O6 pyranose monosaccharide atom types +MASS 171 CC301 12.01100 C ! aliphatic C, no H's +MASS 172 CC311 12.01100 C ! generic acyclic CH carbon +MASS 173 CC312 12.01100 C ! CH carbon in linear polyols +MASS 174 CC3161 12.01100 C ! C2, C3, C4 CH bound to OH +MASS 175 CC3162 12.01100 C ! C1 (anomeric) CH bound to OH +MASS 176 CC3163 12.01100 C ! C5 CH bound to exocylic CH2OH +MASS 177 CC321 12.01100 C ! generic acyclic CH2 carbon (hexopyranose C6) +MASS 178 CC322 12.01100 C ! CH2 carbon in linear polyols erh +MASS 179 CC3263 12.01100 C ! C5 in xylose +MASS 180 CC331 12.01100 C ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT) +MASS 181 CC2O1 12.01100 C ! sp2 carbon in amides, aldoses +MASS 182 CC2O2 12.01100 C ! sp2 carbon in carboxylates +MASS 183 CC2O3 12.01100 C ! sp2 carbon in acetone, ketoses +MASS 184 CC2O4 12.01100 C ! c22 CD +MASS 185 HCA1 1.00800 H ! aliphatic proton, CH +MASS 186 HCA2 1.00800 H ! aliphatic proton, CH2 +MASS 187 HCA3 1.00800 H ! aliphatic proton, CH3 +MASS 188 HCP1 1.00800 H ! polar H +MASS 189 HCR1 1.00800 H ! c22 HR1 +MASS 191 OC311 15.99940 O ! hydroxyl oxygen +MASS 192 OC3C61 15.99940 O ! ether in six membered ring +MASS 193 OC301 15.99940 O ! generic linear ether +MASS 194 OC302 15.99940 O ! linear ether in 1-1 glycosidic linkage +MASS 195 OC2D1 15.99940 O ! sp2 oxygen in amides, aldoses +MASS 196 OC2D2 15.99940 O ! sp2 oxygen in carboxylates +MASS 197 OC2D3 15.99940 O ! sp2 oxygen in acetone, ketoses +MASS 198 OC2D4 15.99940 O ! par22 O +MASS 200 NC2D1 14.00700 N ! peptide, NMA, IPAA nitrogen (C=NHR) +! model compound atom types +MASS 201 CC321C 12.01100 C ! cyclohexane, thp CH2 +MASS 202 HCA3M 1.00800 H ! alcohol aliphatic proton, CH3 +MASS 203 HCP1M 1.00800 H ! EGLY hydroxyl H +MASS 204 OC311M 15.99940 O ! MEOH, ETOH, PRO2, EGLY hydroxyl O +MASS 205 CC321D 12.01100 C ! cyclohexane, thp CH2 model for 1-1 linkage +MASS 206 CC311C 12.01100 C ! patch C1 in model compound +MASS 207 CC311D 12.01100 C ! patch C1 in model compound +! THF atom types +MASS 208 OC3C5M 15.99940 O ! thf ring oxygen +MASS 209 CC322C 12.01100 C ! cyclopentane, thf CH2 +MASS 210 HCA2C2 1.00800 H ! cyclopentane, thp aliphatic proton, CH2 +MASS 211 CC312C 12.01100 C ! tf2m CH1 +MASS 212 HCA1C2 1.00800 H ! tf2m aliphatic proton, CH1 +! Furanose atom types; erh 10/24/07 +MASS 213 OC3C51 15.99940 O ! furan ring oxygen +MASS 214 CC3152 12.01100 C ! furan ring carbon +MASS 215 CC3153 12.01100 C ! furan ring carbon +MASS 216 CC3251 12.01100 C ! furan ring carbon; C2 deoxy +MASS 217 CC3151 12.01100 C ! furan ring carbon +MASS 218 CC3051 12.01100 C ! furan ring carbon; C2 fructose +! pyranose derivatives +MASS 219 CC3062 12.01100 C ! C2 on NE5AC +MASS 220 CC3261 12.01100 C ! C3 on NE5AC +!dummy atom +!MASS 99 DUM 1.00800 H ! dummy atom + +!Added by sai for modelling phosphate +MASS 221 OC312 15.99940 O ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf +MASS 222 OC30P 15.99940 O ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf +MASS 223 OC2DP 15.99940 O ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf +MASS 224 PC 30.974000 P ! phosphorus || PL in top_all27_lipid.rtf +MASS 225 SC 32.060000 S ! Sulfate sulfur + +!pram, furanosyl linkages +MASS 226 CC312D 12.01100 C ! from CC322C; THF anomeric carbon +MASS 227 OC303 15.99940 O ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage + +!ions +!MASS 111 SOD 22.989770 NA ! Sodium Ion +!MASS 112 CAL 40.080000 CA ! Calcium Ion + +AUTOGENERATE angles dihedrals +! DEFAults for patching FIRSt and LAST residues +DEFA FIRS NONE LAST NONE + +RESI AGLC 0.000 ! 4C1 alpha-D-glucose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4077 108.33 -123.34 103.67 1.1200 +IC O1 O5 *C1 C2 1.4077 108.39 -119.83 112.62 1.5516 +IC O2 C3 *C2 H2 1.4293 114.98 -108.39 100.80 1.0662 +IC O2 C1 *C2 C3 1.4293 117.26 -138.07 113.63 1.4880 +IC O3 C4 *C3 H3 1.4122 110.86 120.36 107.49 1.1219 +IC O3 C2 *C3 C4 1.4122 109.00 121.20 109.13 1.5315 +IC O4 C5 *C4 H4 1.4206 109.25 -124.20 109.65 1.1311 +IC O4 C3 *C4 C5 1.4206 103.58 -118.81 114.40 1.5087 +IC C6 O5 *C5 H5 1.4718 112.19 113.05 108.36 1.1212 +IC C6 C4 *C5 O5 1.4718 112.04 128.71 113.93 1.4175 +IC O6 H62 *C6 H61 1.3851 111.30 -112.76 100.96 1.1590 +IC O6 C5 *C6 H62 1.3851 110.28 -128.49 116.95 1.1067 +IC O5 C1 C2 C3 1.4351 112.62 51.83 113.63 1.4880 +IC C1 C2 C3 C4 1.5516 113.63 -48.48 109.13 1.5315 +IC C2 C3 C4 C5 1.4880 109.13 47.85 114.40 1.5087 +IC C3 C4 C5 O5 1.5315 114.40 -49.84 113.93 1.4175 +IC C4 C5 O5 C1 1.5087 113.93 51.43 114.13 1.4351 +IC C5 O5 C1 C2 1.4175 114.13 -51.82 112.62 1.5516 +IC C4 C5 C6 O6 1.5087 112.04 -173.06 110.28 1.3851 +IC O5 C1 O1 HO1 1.4351 108.39 47.62 101.41 0.9789 +IC C1 C2 O2 HO2 1.5516 117.26 -50.05 114.32 0.9181 +IC C2 C3 O3 HO3 1.4880 109.00 -28.48 103.99 0.9971 +IC C3 C4 O4 HO4 1.5315 103.58 55.55 110.36 0.9685 +IC C5 C6 O6 HO6 1.4718 110.28 -101.06 108.67 0.9667 +PATC FIRS NONE LAST NONE + +RESI BGLC 0.000 ! 4C1 beta-D-glucose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3899 110.90 120.10 104.58 1.0836 +IC O1 O5 *C1 C2 1.3899 108.62 122.10 110.88 1.5316 +IC O2 C3 *C2 H2 1.4594 108.12 -118.78 111.06 1.1375 +IC O2 C1 *C2 C3 1.4594 115.65 -125.60 113.28 1.4983 +IC O3 C4 *C3 H3 1.4071 113.48 122.06 103.39 1.0895 +IC O3 C2 *C3 C4 1.4071 108.48 124.18 109.26 1.5497 +IC O4 C5 *C4 H4 1.3940 111.12 -110.35 108.66 1.0857 +IC O4 C3 *C4 C5 1.3940 112.77 -129.39 115.62 1.5530 +IC C6 O5 *C5 H5 1.5597 111.17 120.85 110.98 1.1092 +IC C6 C4 *C5 O5 1.5597 109.90 122.92 110.30 1.4512 +IC O6 H62 *C6 H61 1.4589 116.11 -112.93 103.57 1.1467 +IC O6 C5 *C6 H62 1.4589 109.41 -135.95 118.22 1.0853 +IC O5 C1 C2 C3 1.4620 110.88 57.82 113.28 1.4983 +IC C1 C2 C3 C4 1.5316 113.28 -48.40 109.26 1.5497 +IC C2 C3 C4 C5 1.4983 109.26 45.07 115.62 1.5530 +IC C3 C4 C5 O5 1.5497 115.62 -49.19 110.30 1.4512 +IC C4 C5 O5 C1 1.5530 110.30 56.36 112.12 1.4620 +IC C5 O5 C1 C2 1.4512 112.12 -61.39 110.88 1.5316 +IC C4 C5 C6 O6 1.5530 109.90 -177.46 109.41 1.4589 +IC O5 C1 O1 HO1 1.4620 108.62 72.25 106.48 0.9328 +IC C1 C2 O2 HO2 1.5316 115.65 135.41 116.81 0.9527 +IC C2 C3 O3 HO3 1.4983 108.48 -71.46 120.86 0.9441 +IC C3 C4 O4 HO4 1.5497 112.77 47.45 109.31 0.9911 +IC C5 C6 O6 HO6 1.5597 109.41 -54.60 118.82 0.95210 +PATC FIRS NONE LAST NONE + +RESI AALT 0.000 ! 4C1 alpha-D-altrose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4059 109.84 -116.86 107.03 1.0749 +IC O1 O5 *C1 C2 1.4059 106.65 -124.27 118.28 1.5314 +IC O2 C3 *C2 H2 1.4540 106.08 123.94 116.41 1.0734 +IC O2 C1 *C2 C3 1.4540 108.11 116.16 111.37 1.4724 +IC O3 C4 *C3 H3 1.4262 116.38 -115.23 108.33 1.1702 +IC O3 C2 *C3 C4 1.4262 108.86 -129.67 111.42 1.4998 +IC O4 C5 *C4 H4 1.4250 108.92 -122.02 114.73 1.1508 +IC O4 C3 *C4 C5 1.4250 103.39 -116.89 111.54 1.4873 +IC C6 O5 *C5 H5 1.5191 108.29 117.76 108.02 1.1275 +IC C6 C4 *C5 O5 1.5191 112.49 120.64 109.76 1.4455 +IC O6 H62 *C6 H61 1.3863 101.25 -112.12 102.65 1.1299 +IC O6 C5 *C6 H62 1.3863 110.53 -110.40 108.93 1.1288 +IC O5 C1 C2 C3 1.4181 118.28 41.70 111.37 1.4724 +IC C1 C2 C3 C4 1.5314 111.37 -43.82 111.42 1.4998 +IC C2 C3 C4 C5 1.4724 111.42 56.21 111.54 1.4873 +IC C3 C4 C5 O5 1.4998 111.54 -61.84 109.76 1.4455 +IC C4 C5 O5 C1 1.4873 109.76 56.28 111.65 1.4181 +IC C5 O5 C1 C2 1.4455 111.65 -47.85 118.28 1.5314 +IC C4 C5 C6 O6 1.4873 112.49 178.99 110.53 1.3863 +IC O5 C1 O1 HO1 1.4181 106.65 56.46 100.91 0.9422 +IC C1 C2 O2 HO2 1.5314 108.11 -153.83 113.21 1.0131 +IC C2 C3 O3 HO3 1.4724 108.86 164.64 101.47 0.9893 +IC C3 C4 O4 HO4 1.4998 103.39 -131.59 111.45 0.9477 +IC C5 C6 O6 HO6 1.5191 110.53 -85.80 108.22 0.9698 +PATC FIRS NONE LAST NONE + +RESI BALT 0.000 ! 4C1 beta-D-altrose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4318 113.28 122.84 113.44 1.1912 +IC O1 O5 *C1 C2 1.4318 98.01 118.50 110.22 1.4937 +IC O2 C3 *C2 H2 1.4452 105.69 112.57 107.58 1.1287 +IC O2 C1 *C2 C3 1.4452 118.30 118.45 106.22 1.4707 +IC O3 C4 *C3 H3 1.4161 116.67 -116.77 107.70 1.1602 +IC O3 C2 *C3 C4 1.4161 109.34 -129.39 110.06 1.5310 +IC O4 C5 *C4 H4 1.4041 109.84 -121.00 103.00 1.1380 +IC O4 C3 *C4 C5 1.4041 106.00 -121.86 115.49 1.5108 +IC C6 O5 *C5 H5 1.4772 112.24 122.31 107.27 1.0848 +IC C6 C4 *C5 O5 1.4772 110.66 124.06 109.24 1.4004 +IC O6 H62 *C6 H61 1.4160 113.83 -126.41 115.87 1.1685 +IC O6 C5 *C6 H62 1.4160 108.88 -122.00 104.54 1.1002 +IC O5 C1 C2 C3 1.4644 110.22 65.02 106.22 1.4707 +IC C1 C2 C3 C4 1.4937 106.22 -56.25 110.06 1.5310 +IC C2 C3 C4 C5 1.4707 110.06 49.69 115.49 1.5108 +IC C3 C4 C5 O5 1.5310 115.49 -46.27 109.24 1.4004 +IC C4 C5 O5 C1 1.5108 109.24 53.35 112.97 1.4644 +IC C5 O5 C1 C2 1.4004 112.97 -65.99 110.22 1.4937 +IC C4 C5 C6 O6 1.5108 110.66 -172.71 108.88 1.4160 +IC O5 C1 O1 HO1 1.4644 98.01 -48.09 108.23 0.9538 +IC C1 C2 O2 HO2 1.4937 118.30 -74.78 103.83 0.9777 +IC C2 C3 O3 HO3 1.4707 109.34 106.07 116.48 0.9998 +IC C3 C4 O4 HO4 1.5310 106.00 -43.64 106.03 0.9690 +IC C5 C6 O6 HO6 1.4772 108.88 -129.43 110.69 0.9739 +PATC FIRS NONE LAST NONE + +RESI AALL 0.000 ! 4C1 alpha-D-allose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / \ / +GROU ! C4 C1 +ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4098 110.83 -123.55 103.31 1.1208 +IC O1 O5 *C1 C2 1.4098 109.08 -122.35 110.92 1.5564 +IC O2 C3 *C2 H2 1.4479 114.09 -105.38 102.92 1.0648 +IC O2 C1 *C2 C3 1.4479 116.87 -135.18 112.80 1.4510 +IC O3 C4 *C3 H3 1.4756 113.82 -112.82 103.37 1.1328 +IC O3 C2 *C3 C4 1.4756 109.58 -126.87 111.42 1.5452 +IC O4 C5 *C4 H4 1.4147 111.32 -125.80 108.92 1.1328 +IC O4 C3 *C4 C5 1.4147 105.29 -121.63 112.88 1.5179 +IC C6 O5 *C5 H5 1.4813 111.46 111.89 106.04 1.1158 +IC C6 C4 *C5 O5 1.4813 113.62 129.33 114.16 1.4217 +IC O6 H62 *C6 H61 1.4254 104.77 -121.62 104.03 1.1216 +IC O6 C5 *C6 H62 1.4254 111.38 -121.22 118.00 1.1175 +IC O5 C1 C2 C3 1.4402 110.92 54.57 112.80 1.4510 +IC C1 C2 C3 C4 1.5564 112.80 -50.62 111.42 1.5452 +IC C2 C3 C4 C5 1.4510 111.42 46.53 112.88 1.5179 +IC C3 C4 C5 O5 1.5452 112.88 -46.19 114.16 1.4217 +IC C4 C5 O5 C1 1.5179 114.16 51.39 114.72 1.4402 +IC C5 O5 C1 C2 1.4217 114.72 -54.00 110.92 1.5564 +IC C4 C5 C6 O6 1.5179 113.62 -59.78 111.38 1.4254 +IC O5 C1 O1 HO1 1.4402 109.08 58.48 102.60 0.9806 +IC C1 C2 O2 HO2 1.5564 116.87 -119.27 106.08 0.9438 +IC C2 C3 O3 HO3 1.4510 109.58 -29.18 102.05 0.9525 +IC C3 C4 O4 HO4 1.5452 105.29 -22.81 109.42 0.9570 +IC C5 C6 O6 HO6 1.4813 111.38 63.12 111.98 0.9972 +PATC FIRS NONE LAST NONE + +RESI BALL 0.000 ! 4C1 beta-D-allose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / \ / +GROU ! C4 C1 +ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4195 111.04 124.25 111.51 1.1174 +IC O1 O5 *C1 C2 1.4195 102.62 117.00 107.12 1.4947 +IC O2 C3 *C2 H2 1.4041 113.70 -121.08 106.92 1.2090 +IC O2 C1 *C2 C3 1.4041 113.52 -125.56 106.07 1.5053 +IC O3 C4 *C3 H3 1.3756 114.59 -114.99 112.58 1.0991 +IC O3 C2 *C3 C4 1.3756 110.80 -130.25 113.12 1.4926 +IC O4 C5 *C4 H4 1.4086 116.22 -115.71 106.93 1.0762 +IC O4 C3 *C4 C5 1.4086 108.71 -128.79 110.69 1.5002 +IC C6 O5 *C5 H5 1.4986 113.17 117.77 109.71 1.1598 +IC C6 C4 *C5 O5 1.4986 111.00 125.30 108.99 1.4520 +IC O6 H62 *C6 H61 1.3973 108.34 -115.37 109.69 1.0887 +IC O6 C5 *C6 H62 1.3973 111.64 -118.40 107.03 1.1034 +IC O5 C1 C2 C3 1.3963 107.12 63.98 106.07 1.5053 +IC C1 C2 C3 C4 1.4947 106.07 -56.87 113.12 1.4926 +IC C2 C3 C4 C5 1.5053 113.12 50.62 110.69 1.5002 +IC C3 C4 C5 O5 1.4926 110.69 -49.08 108.99 1.4520 +IC C4 C5 O5 C1 1.5002 108.99 61.15 112.84 1.3963 +IC C5 O5 C1 C2 1.4520 112.84 -69.50 107.12 1.4947 +IC C4 C5 C6 O6 1.5002 111.00 -67.09 111.64 1.3973 +IC O5 C1 O1 HO1 1.3963 102.62 -59.81 110.50 0.9588 +IC C1 C2 O2 HO2 1.4947 113.52 75.20 110.55 0.9684 +IC C2 C3 O3 HO3 1.5053 110.80 54.33 102.92 0.9436 +IC C3 C4 O4 HO4 1.4926 108.71 -37.98 105.06 0.9792 +IC C5 C6 O6 HO6 1.4986 111.64 43.65 106.81 0.9783 +PATC FIRS NONE LAST NONE + +RESI AGAL 0.000 ! 4C1 alpha-D-galactose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3865 108.93 -123.99 104.38 1.1081 +IC O1 O5 *C1 C2 1.3865 108.96 -118.67 108.85 1.5226 +IC O2 C3 *C2 H2 1.4411 111.34 -110.11 102.47 1.1187 +IC O2 C1 *C2 C3 1.4411 115.23 -135.16 118.19 1.4969 +IC O3 C4 *C3 H3 1.4266 109.02 118.09 104.61 1.1300 +IC O3 C2 *C3 C4 1.4266 116.32 123.96 109.32 1.5156 +IC O4 C5 *C4 H4 1.4233 107.75 119.05 111.86 1.0818 +IC O4 C3 *C4 C5 1.4233 111.62 121.16 112.36 1.4931 +IC C6 O5 *C5 H5 1.5325 113.82 109.66 108.87 1.1501 +IC C6 C4 *C5 O5 1.5325 115.44 135.15 114.56 1.4252 +IC O6 H62 *C6 H61 1.4421 111.00 -121.63 104.24 1.1078 +IC O6 C5 *C6 H62 1.4421 112.98 -123.79 108.85 1.1420 +IC O5 C1 C2 C3 1.4134 108.85 48.90 118.19 1.4969 +IC C1 C2 C3 C4 1.5226 118.19 -46.22 109.32 1.5156 +IC C2 C3 C4 C5 1.4969 109.32 44.65 112.36 1.4931 +IC C3 C4 C5 O5 1.5156 112.36 -50.65 114.56 1.4252 +IC C4 C5 O5 C1 1.4931 114.56 55.65 115.64 1.4134 +IC C5 O5 C1 C2 1.4252 115.64 -51.39 108.85 1.5226 +IC C4 C5 C6 O6 1.4931 115.44 65.25 112.98 1.4421 +IC O5 C1 O1 HO1 1.4134 108.96 63.08 109.87 0.9758 +IC C1 C2 O2 HO2 1.5226 115.23 -42.41 115.36 0.9113 +IC C2 C3 O3 HO3 1.4969 116.32 -21.70 115.24 0.9926 +IC C3 C4 O4 HO4 1.5156 111.62 -23.31 104.57 0.9949 +IC C5 C6 O6 HO6 1.5325 112.98 -45.14 110.63 0.9762 +PATC FIRS NONE LAST NONE + +RESI BGAL 0.000 ! 4C1 beta-D-galactose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3474 106.42 116.51 115.09 1.1438 +IC O1 O5 *C1 C2 1.3474 104.56 115.77 113.93 1.5410 +IC O2 C3 *C2 H2 1.4631 108.10 -121.28 108.50 1.1329 +IC O2 C1 *C2 C3 1.4631 114.38 -122.04 110.23 1.4726 +IC O3 C4 *C3 H3 1.4614 112.11 123.20 113.19 1.1731 +IC O3 C2 *C3 C4 1.4614 110.41 123.80 109.34 1.5276 +IC O4 C5 *C4 H4 1.4408 117.10 124.69 105.11 1.1036 +IC O4 C3 *C4 C5 1.4408 108.63 126.45 105.69 1.5707 +IC C6 O5 *C5 H5 1.5525 105.55 121.59 108.44 1.0948 +IC C6 C4 *C5 O5 1.5525 109.96 114.62 107.87 1.4748 +IC O6 H62 *C6 H61 1.4039 115.08 -121.25 107.51 1.1562 +IC O6 C5 *C6 H62 1.4039 111.39 -123.55 102.46 1.1003 +IC O5 C1 C2 C3 1.3914 113.93 52.67 110.23 1.4726 +IC C1 C2 C3 C4 1.5410 110.23 -56.55 109.34 1.5276 +IC C2 C3 C4 C5 1.4726 109.34 62.95 105.69 1.5707 +IC C3 C4 C5 O5 1.5276 105.69 -63.57 107.87 1.4748 +IC C4 C5 O5 C1 1.5707 107.87 61.04 112.05 1.3914 +IC C5 O5 C1 C2 1.4748 112.05 -55.18 113.93 1.5410 +IC C4 C5 C6 O6 1.5707 109.96 47.46 111.39 1.4039 +IC O5 C1 O1 HO1 1.3914 104.56 47.03 104.25 0.9837 +IC C1 C2 O2 HO2 1.5410 114.38 86.78 105.57 0.9458 +IC C2 C3 O3 HO3 1.4726 110.41 -41.42 104.34 0.9789 +IC C3 C4 O4 HO4 1.5276 108.63 -53.94 107.01 0.9519 +IC C5 C6 O6 HO6 1.5525 111.39 -11.52 102.88 0.9548 +PATC FIRS NONE LAST NONE + +RESI AGUL 0.000 ! 4C1 alpha-D-gulose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / \ / +GROU ! C4 C1 +ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / OH1-H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3730 109.13 -114.32 110.17 1.0759 +IC O1 O5 *C1 C2 1.3730 110.11 -124.26 115.65 1.5446 +IC O2 C3 *C2 H2 1.4253 116.11 -117.13 110.47 1.1056 +IC O2 C1 *C2 C3 1.4253 116.42 -134.99 110.24 1.4821 +IC O3 C4 *C3 H3 1.4366 112.23 -118.25 111.07 1.1689 +IC O3 C2 *C3 C4 1.4366 110.15 -125.94 112.38 1.4818 +IC O4 C5 *C4 H4 1.4291 112.18 115.14 108.47 1.1681 +IC O4 C3 *C4 C5 1.4291 107.17 123.89 112.71 1.4952 +IC C6 O5 *C5 H5 1.5584 110.62 116.21 108.29 1.1257 +IC C6 C4 *C5 O5 1.5584 110.85 124.27 112.26 1.4186 +IC O6 H62 *C6 H61 1.3799 102.93 -113.47 106.66 1.1307 +IC O6 C5 *C6 H62 1.3799 111.99 -112.02 106.89 1.1210 +IC O5 C1 C2 C3 1.4591 115.65 47.62 110.24 1.4821 +IC C1 C2 C3 C4 1.5446 110.24 -46.69 112.38 1.4818 +IC C2 C3 C4 C5 1.4821 112.38 52.71 112.71 1.4952 +IC C3 C4 C5 O5 1.4818 112.71 -57.13 112.26 1.4186 +IC C4 C5 O5 C1 1.4952 112.26 55.40 110.94 1.4591 +IC C5 O5 C1 C2 1.4186 110.94 -52.14 115.65 1.5446 +IC C4 C5 C6 O6 1.4952 110.85 -166.43 111.99 1.3799 +IC O5 C1 O1 HO1 1.4591 110.11 -74.56 109.17 0.9540 +IC C1 C2 O2 HO2 1.5446 116.42 -66.49 108.06 0.9292 +IC C2 C3 O3 HO3 1.4821 110.15 105.79 106.12 0.9949 +IC C3 C4 O4 HO4 1.4818 107.17 79.28 112.61 0.9495 +IC C5 C6 O6 HO6 1.5584 111.99 -91.22 109.74 0.9787 +PATC FIRS NONE LAST NONE + +RESI BGUL 0.000 ! 4C1 beta-D-gulose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / \ / +GROU ! C4 C1 +ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3825 109.34 125.34 110.63 1.1765 +IC O1 O5 *C1 C2 1.3825 105.20 119.53 113.55 1.5176 +IC O2 C3 *C2 H2 1.4360 113.17 -113.77 111.02 1.1213 +IC O2 C1 *C2 C3 1.4360 116.61 -130.62 110.04 1.5067 +IC O3 C4 *C3 H3 1.4253 112.90 -120.39 107.67 1.1673 +IC O3 C2 *C3 C4 1.4253 109.69 -125.40 110.93 1.5032 +IC O4 C5 *C4 H4 1.3908 113.46 123.34 110.19 1.1566 +IC O4 C3 *C4 C5 1.3908 108.13 124.77 110.57 1.4791 +IC C6 O5 *C5 H5 1.5276 112.58 118.28 105.66 1.1232 +IC C6 C4 *C5 O5 1.5276 110.58 124.45 109.25 1.4518 +IC O6 H62 *C6 H61 1.3660 102.24 -115.00 103.17 1.1275 +IC O6 C5 *C6 H62 1.3660 111.24 -112.09 109.18 1.1265 +IC O5 C1 C2 C3 1.4490 113.55 50.27 110.04 1.5067 +IC C1 C2 C3 C4 1.5176 110.04 -50.09 110.93 1.5032 +IC C2 C3 C4 C5 1.5067 110.93 57.08 110.57 1.4791 +IC C3 C4 C5 O5 1.5032 110.57 -61.38 109.25 1.4518 +IC C4 C5 O5 C1 1.4791 109.25 60.60 111.35 1.4490 +IC C5 O5 C1 C2 1.4518 111.35 -56.04 113.55 1.5176 +IC C4 C5 C6 O6 1.4791 110.58 -176.59 111.24 1.3660 +IC O5 C1 O1 HO1 1.4490 105.20 171.60 108.75 0.9716 +IC C1 C2 O2 HO2 1.5176 116.61 -127.96 107.98 0.9472 +IC C2 C3 O3 HO3 1.5067 109.69 130.39 105.07 1.0055 +IC C3 C4 O4 HO4 1.5032 108.13 82.45 111.30 0.9602 +IC C5 C6 O6 HO6 1.5276 111.24 -97.14 109.20 0.9823 +PATC FIRS NONE LAST NONE + +RESI AIDO 0.000 ! 4C1 alpha-D-idose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4030 110.70 -118.01 108.88 1.1054 +IC O1 O5 *C1 C2 1.4030 109.49 -123.53 112.49 1.5064 +IC O2 C3 *C2 H2 1.4727 106.55 115.47 118.67 1.1042 +IC O2 C1 *C2 C3 1.4727 114.02 119.04 109.20 1.5200 +IC O3 C4 *C3 H3 1.3943 115.01 -112.29 105.01 1.1238 +IC O3 C2 *C3 C4 1.3943 110.14 -129.45 112.14 1.4804 +IC O4 C5 *C4 H4 1.3892 107.94 119.64 111.65 1.0936 +IC O4 C3 *C4 C5 1.3892 112.33 120.17 109.88 1.5085 +IC C6 O5 *C5 H5 1.4888 112.14 120.03 112.38 1.1256 +IC C6 C4 *C5 O5 1.4888 110.66 126.55 112.81 1.4342 +IC O6 H62 *C6 H61 1.4374 107.23 -124.60 117.65 1.1136 +IC O6 C5 *C6 H62 1.4374 109.49 -113.02 101.29 1.1194 +IC O5 C1 C2 C3 1.3559 112.49 54.93 109.20 1.5200 +IC C1 C2 C3 C4 1.5064 109.20 -52.86 112.14 1.4804 +IC C2 C3 C4 C5 1.5200 112.14 51.12 109.88 1.5085 +IC C3 C4 C5 O5 1.4804 109.88 -50.48 112.81 1.4342 +IC C4 C5 O5 C1 1.5085 112.81 54.91 114.73 1.3559 +IC C5 O5 C1 C2 1.4342 114.73 -57.05 112.49 1.5064 +IC C4 C5 C6 O6 1.5085 110.66 -162.82 109.49 1.4374 +IC O5 C1 O1 HO1 1.3559 109.49 56.20 106.74 0.9610 +IC C1 C2 O2 HO2 1.5064 114.02 -149.77 114.21 1.0133 +IC C2 C3 O3 HO3 1.5200 110.14 -41.24 109.63 0.9224 +IC C3 C4 O4 HO4 1.4804 112.33 55.76 112.56 0.9964 +IC C5 C6 O6 HO6 1.4888 109.49 -121.61 102.80 0.9533 +PATC FIRS NONE LAST NONE + + +RESI BIDO 0.000 ! 4C1 beta-D-idose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3628 112.08 120.79 108.00 1.1750 +IC O1 O5 *C1 C2 1.3628 106.67 125.22 115.43 1.5202 +IC O2 C3 *C2 H2 1.4093 107.12 113.85 108.43 1.1113 +IC O2 C1 *C2 C3 1.4093 114.99 119.35 107.74 1.5055 +IC O3 C4 *C3 H3 1.4194 112.06 -119.21 105.92 1.1298 +IC O3 C2 *C3 C4 1.4194 109.82 -123.13 109.02 1.5258 +IC O4 C5 *C4 H4 1.3936 112.11 114.28 108.15 1.0879 +IC O4 C3 *C4 C5 1.3936 107.61 126.57 116.15 1.4852 +IC C6 O5 *C5 H5 1.4598 110.36 116.44 107.74 1.1268 +IC C6 C4 *C5 O5 1.4598 114.14 127.04 112.82 1.4371 +IC O6 H62 *C6 H61 1.3728 112.75 -114.37 102.31 1.1593 +IC O6 C5 *C6 H62 1.3728 111.22 -129.49 114.76 1.1023 +IC O5 C1 C2 C3 1.4409 115.43 58.58 107.74 1.5055 +IC C1 C2 C3 C4 1.5202 107.74 -52.96 109.02 1.5258 +IC C2 C3 C4 C5 1.5055 109.02 51.16 116.15 1.4852 +IC C3 C4 C5 O5 1.5258 116.15 -47.54 112.82 1.4371 +IC C4 C5 O5 C1 1.4852 112.82 47.40 112.38 1.4409 +IC C5 O5 C1 C2 1.4371 112.38 -55.49 115.43 1.5202 +IC C4 C5 C6 O6 1.4852 114.14 -162.57 111.22 1.3728 +IC O5 C1 O1 HO1 1.4409 106.67 -44.97 112.65 0.9677 +IC C1 C2 O2 HO2 1.5202 114.99 -80.74 113.28 0.9808 +IC C2 C3 O3 HO3 1.5055 109.82 106.91 109.96 0.9958 +IC C3 C4 O4 HO4 1.5258 107.61 51.84 98.03 0.9995 +IC C5 C6 O6 HO6 1.4598 111.22 -138.12 110.40 0.9879 +PATC FIRS NONE LAST NONE + + +RESI AMAN 0.000 ! 4C1 alpha-D-mannose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / +GROU ! C4 | | C1 +ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3975 110.50 -118.09 109.89 1.1050 +IC O1 O5 *C1 C2 1.3975 108.93 -123.71 113.70 1.4876 +IC O2 C3 *C2 H2 1.4750 107.62 114.46 115.21 1.1022 +IC O2 C1 *C2 C3 1.4750 114.83 120.80 109.00 1.5586 +IC O3 C4 *C3 H3 1.4261 109.30 119.59 108.95 1.1150 +IC O3 C2 *C3 C4 1.4261 109.19 118.55 107.65 1.5049 +IC O4 C5 *C4 H4 1.3887 107.72 -127.19 110.85 1.1254 +IC O4 C3 *C4 C5 1.3887 108.42 -117.81 110.46 1.5035 +IC C6 O5 *C5 H5 1.4825 112.02 117.79 109.03 1.1288 +IC C6 C4 *C5 O5 1.4825 112.70 127.52 112.13 1.4375 +IC O6 H62 *C6 H61 1.4292 107.96 -123.56 113.24 1.1140 +IC O6 C5 *C6 H62 1.4292 109.39 -114.45 102.63 1.1098 +IC O5 C1 C2 C3 1.3632 113.70 56.64 109.00 1.5586 +IC C1 C2 C3 C4 1.4876 109.00 -56.11 107.65 1.5049 +IC C2 C3 C4 C5 1.5586 107.65 55.76 110.46 1.5035 +IC C3 C4 C5 O5 1.5049 110.46 -54.16 112.13 1.4375 +IC C4 C5 O5 C1 1.5035 112.13 53.40 114.61 1.3632 +IC C5 O5 C1 C2 1.4375 114.61 -55.52 113.70 1.4876 +IC C4 C5 C6 O6 1.5035 112.70 -173.75 109.39 1.4292 +IC O5 C1 O1 HO1 1.3632 108.93 53.42 107.62 0.9615 +IC C1 C2 O2 HO2 1.4876 114.83 -137.09 114.41 1.0113 +IC C2 C3 O3 HO3 1.5586 109.19 60.11 113.74 0.9944 +IC C3 C4 O4 HO4 1.5049 108.42 42.16 103.57 0.9552 +IC C5 C6 O6 HO6 1.4825 109.39 -84.75 103.86 0.9396 +PATC FIRS NONE LAST NONE + + +RESI BMAN 0.000 ! 4C1 beta-D-mannose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / +GROU ! C4 | | C1 +ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4147 114.01 123.87 115.47 1.1241 +IC O1 O5 *C1 C2 1.4147 102.76 121.94 110.36 1.5194 +IC O2 C3 *C2 H2 1.4714 110.16 123.24 108.47 1.1051 +IC O2 C1 *C2 C3 1.4714 114.57 122.69 107.36 1.5071 +IC O3 C4 *C3 H3 1.3878 111.68 114.99 113.62 1.1108 +IC O3 C2 *C3 C4 1.3878 109.74 124.46 111.76 1.5071 +IC O4 C5 *C4 H4 1.3992 108.74 -119.41 104.60 1.1086 +IC O4 C3 *C4 C5 1.3992 114.29 -123.16 110.67 1.5450 +IC C6 O5 *C5 H5 1.5345 108.55 116.69 108.96 1.0801 +IC C6 C4 *C5 O5 1.5345 111.73 122.98 113.28 1.4134 +IC O6 H62 *C6 H61 1.4228 107.34 -116.56 114.05 1.1041 +IC O6 C5 *C6 H62 1.4228 116.50 -120.25 107.28 1.1156 +IC O5 C1 C2 C3 1.4381 110.36 63.05 107.36 1.5071 +IC C1 C2 C3 C4 1.5194 107.36 -55.99 111.76 1.5071 +IC C2 C3 C4 C5 1.5071 111.76 49.25 110.67 1.5450 +IC C3 C4 C5 O5 1.5071 110.67 -49.18 113.28 1.4134 +IC C4 C5 O5 C1 1.5450 113.28 56.65 110.70 1.4381 +IC C5 O5 C1 C2 1.4134 110.70 -64.29 110.36 1.5194 +IC C4 C5 C6 O6 1.5450 111.73 -168.80 116.50 1.4228 +IC O5 C1 O1 HO1 1.4381 102.76 -14.89 110.00 0.9891 +IC C1 C2 O2 HO2 1.5194 114.57 -31.81 104.69 0.9864 +IC C2 C3 O3 HO3 1.5071 109.74 46.67 101.47 0.9688 +IC C3 C4 O4 HO4 1.5071 114.29 42.72 117.62 0.9726 +IC C5 C6 O6 HO6 1.5345 116.50 -62.83 105.97 0.9733 +PATC FIRS NONE LAST NONE + + +RESI ATAL 0.000 ! 4C1 alpha-D-talose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / +GROU ! C4 | | C1 +ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4221 107.55 -121.04 103.18 1.1260 +IC O1 O5 *C1 C2 1.4221 108.10 -120.96 116.21 1.5424 +IC O2 C3 *C2 H2 1.4492 108.99 111.12 111.71 1.1130 +IC O2 C1 *C2 C3 1.4492 110.19 121.38 111.84 1.4843 +IC O3 C4 *C3 H3 1.4110 114.05 118.54 103.93 1.1185 +IC O3 C2 *C3 C4 1.4110 111.20 126.43 108.81 1.5416 +IC O4 C5 *C4 H4 1.3621 111.29 117.93 107.00 1.0823 +IC O4 C3 *C4 C5 1.3621 110.03 125.60 113.70 1.5072 +IC C6 O5 *C5 H5 1.5017 109.27 111.35 106.33 1.1114 +IC C6 C4 *C5 O5 1.5017 116.34 129.67 115.09 1.4356 +IC O6 H62 *C6 H61 1.4386 106.14 -124.99 106.59 1.1207 +IC O6 C5 *C6 H62 1.4386 110.98 -119.80 114.03 1.1369 +IC O5 C1 C2 C3 1.4303 116.21 51.66 111.84 1.4843 +IC C1 C2 C3 C4 1.5424 111.84 -50.94 108.81 1.5416 +IC C2 C3 C4 C5 1.4843 108.81 51.41 113.70 1.5072 +IC C3 C4 C5 O5 1.5416 113.70 -49.51 115.09 1.4356 +IC C4 C5 O5 C1 1.5072 115.09 46.15 113.29 1.4303 +IC C5 O5 C1 C2 1.4356 113.29 -47.30 116.21 1.5424 +IC C4 C5 C6 O6 1.5072 116.34 63.06 110.98 1.4386 +IC O5 C1 O1 HO1 1.4303 108.10 62.34 103.18 0.9787 +IC C1 C2 O2 HO2 1.5424 110.19 97.32 103.39 0.9815 +IC C2 C3 O3 HO3 1.4843 111.20 60.87 105.69 0.9861 +IC C3 C4 O4 HO4 1.5416 110.03 150.82 103.42 0.9772 +IC C5 C6 O6 HO6 1.5017 110.98 78.75 112.42 0.9516 +PATC FIRS NONE LAST NONE + + +RESI BTAL 0.000 ! 4C1 beta-D-talose + ! +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / +GROU ! C4 | | C1 +ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3889 106.87 117.83 101.80 1.1309 +IC O1 O5 *C1 C2 1.3889 112.84 124.25 116.58 1.5618 +IC O2 C3 *C2 H2 1.4489 109.20 113.88 114.91 1.1114 +IC O2 C1 *C2 C3 1.4489 112.96 121.77 109.28 1.5591 +IC O3 C4 *C3 H3 1.4529 113.77 116.04 109.93 1.1125 +IC O3 C2 *C3 C4 1.4529 112.93 125.64 106.60 1.5550 +IC O4 C5 *C4 H4 1.4470 115.26 126.65 112.14 1.0859 +IC O4 C3 *C4 C5 1.4470 108.47 129.11 113.03 1.6431 +IC C6 O5 *C5 H5 1.5283 109.17 120.52 109.23 1.1154 +IC C6 C4 *C5 O5 1.5283 113.70 121.95 108.88 1.4584 +IC O6 H62 *C6 H61 1.4345 107.01 -118.66 112.81 1.1184 +IC O6 C5 *C6 H62 1.4345 113.18 -117.75 107.19 1.0553 +IC O5 C1 C2 C3 1.4104 116.58 57.36 109.28 1.5591 +IC C1 C2 C3 C4 1.5618 109.28 -53.96 106.60 1.5550 +IC C2 C3 C4 C5 1.5591 106.60 55.67 113.03 1.6431 +IC C3 C4 C5 O5 1.5550 113.03 -54.67 108.88 1.4584 +IC C4 C5 O5 C1 1.6431 108.88 52.47 113.48 1.4104 +IC C5 O5 C1 C2 1.4584 113.48 -57.26 116.58 1.5618 +IC C4 C5 C6 O6 1.6431 113.70 53.91 113.18 1.4345 +IC O5 C1 O1 HO1 1.4104 112.84 72.22 102.95 0.9977 +IC C1 C2 O2 HO2 1.5618 112.96 75.45 111.93 0.9813 +IC C2 C3 O3 HO3 1.5591 112.93 50.13 113.60 0.9452 +IC C3 C4 O4 HO4 1.5550 108.47 171.51 110.20 0.9652 +IC C5 C6 O6 HO6 1.5283 113.18 80.67 113.04 0.9869 +PATC FIRS NONE LAST NONE + +! hexopyranose analogs + +RESI AXYL 0.000 ! alpha-D-xylose (a-glucose w/o exocyclic moiety) og + ! +GROU ! +ATOM C1 CC3162 0.340 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! H52 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3263 0.020 ! H51-C5---O5 +ATOM H51 HCA2 0.090 ! H4 / \ H1 +ATOM H52 HCA2 0.090 ! \ / HO3 \ / +ATOM O5 OC3C61 -0.400 ! C4 | C1 +GROU ! / \ O3 H2 / \ +ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 +ATOM H2 HCA1 0.090 ! C3---C2 +ATOM O2 OC311 -0.650 ! | | +ATOM HO2 HCP1 0.420 ! H3 O2-HO2 +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 +IC H52 O5 *C5 H51 1.0900 105.42 117.88 109.66 1.0926 +IC H52 C4 *C5 O5 1.0900 112.84 117.26 109.77 1.4384 +IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 +IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 +PATC FIRS NONE LAST NONE + +RESI BXYL 0.000 ! beta-D-xylose (b-glucose w/o exocyclic moiety) og + ! +GROU ! +ATOM C1 CC3162 0.340 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! H52 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3263 0.020 ! H51-C5---O5 +ATOM H51 HCA2 0.090 ! H4 / \ O1-HO1 +ATOM H52 HCA2 0.090 ! \ / HO3 \ / +ATOM O5 OC3C61 -0.400 ! C4 | C1 +GROU ! / \ O3 H2 / \ +ATOM C2 CC3161 0.140 ! HO4-O4 \| | / H1 +ATOM H2 HCA1 0.090 ! C3---C2 +ATOM O2 OC311 -0.650 ! | | +ATOM HO2 HCP1 0.420 ! H3 O2-HO2 +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 +IC H52 O5 *C5 H51 1.0900 105.42 117.88 109.66 1.0926 +IC H52 C4 *C5 O5 1.0900 112.84 117.26 109.77 1.4384 +IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 +IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 +PATC FIRS NONE LAST NONE + +RESI AFUC 0.000 ! alpha-L-fucose + ! +GROU ! +ATOM C1 CC3162 0.340 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! H5 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! C5---O5 +ATOM H5 HCA1 0.090 ! H4 /| \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / C6 HO2 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC331 -0.270 +ATOM H61 HCA3 0.090 +ATOM H62 HCA3 0.090 +ATOM H63 HCA3 0.090 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 H63 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 110.99 116.97 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 123.77 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 108.29 -120.00 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 -120.00 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 +IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 +IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 +IC H63 H62 *C6 H61 1.0900 111.42 118.10 108.62 1.0873 +IC H63 C5 *C6 H62 1.0900 111.44 123.18 108.72 1.0943 +IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 +IC C4 C5 C6 H63 1.5171 112.84 -60.00 111.44 1.0900 +IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 60.00 105.89 0.9645 +PATC FIRS NONE LAST NONE + +RESI BFUC 0.000 ! beta-L-fucose + ! +GROU ! +ATOM C1 CC3162 0.340 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! H5 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! C5---O5 +ATOM H5 HCA1 0.090 ! H4 /| \ H1 +ATOM O5 OC3C61 -0.400 ! \ / C6 HO2 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 H2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC331 -0.270 +ATOM H61 HCA3 0.090 +ATOM H62 HCA3 0.090 +ATOM H63 HCA3 0.090 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 H63 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 110.99 116.97 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 123.77 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 108.29 -120.00 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 -120.00 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 +IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 +IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 +IC H63 H62 *C6 H61 1.0900 111.42 118.10 108.62 1.0873 +IC H63 C5 *C6 H62 1.0900 111.44 123.18 108.72 1.0943 +IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 +IC C4 C5 C6 H63 1.5171 112.84 -60.00 111.44 1.0900 +IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 60.00 105.89 0.9645 +PATC FIRS NONE LAST NONE + + +RESI ARHM 0.000 ! alpha-L-rhamnose + ! +GROU ! +ATOM C1 CC3162 0.340 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! H5 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 /| \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / C6 \ / +GROU ! C4 C1 +ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC331 -0.270 +ATOM H61 HCA3 0.090 +ATOM H62 HCA3 0.090 +ATOM H63 HCA3 0.090 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 H63 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3944 113.12 113.32 113.54 1.0931 +IC O1 O5 *C1 C2 1.3944 105.17 121.89 109.59 1.4844 +IC O2 C3 *C2 H2 1.4612 106.71 -126.02 112.57 1.1816 +IC O2 C1 *C2 C3 1.4612 109.67 -117.56 110.83 1.4609 +IC O3 C4 *C3 H3 1.4249 115.14 -115.25 103.02 1.1148 +IC O3 C2 *C3 C4 1.4249 110.80 -128.44 109.99 1.5307 +IC O4 C5 *C4 H4 1.4184 113.92 119.20 107.62 1.0892 +IC O4 C3 *C4 C5 1.4184 109.75 125.32 108.89 1.5190 +IC C6 O5 *C5 H5 1.4678 111.82 -109.89 114.96 1.1578 +IC C6 C4 *C5 O5 1.4678 113.08 -124.54 108.34 1.3672 +IC H63 H62 *C6 H61 1.1174 112.38 -117.89 109.34 1.1241 +IC H63 C5 *C6 H62 1.1174 108.33 -126.36 114.61 1.1464 +IC O5 C1 C2 C3 1.4059 109.59 -55.45 110.83 1.4609 +IC C1 C2 C3 C4 1.4844 110.83 54.11 109.99 1.5307 +IC C2 C3 C4 C5 1.4609 109.99 -54.46 108.89 1.5190 +IC C3 C4 C5 O5 1.5307 108.89 56.69 108.34 1.3672 +IC C4 C5 O5 C1 1.5190 108.34 -62.43 115.13 1.4059 +IC C5 O5 C1 C2 1.3672 115.13 61.67 109.59 1.4844 +IC C4 C5 C6 H63 1.5190 113.08 52.76 108.33 1.1174 +IC O5 C1 O1 HO1 1.4059 105.17 -30.22 102.74 0.9773 +IC C1 C2 O2 HO2 1.4844 109.67 157.83 107.43 0.9550 +IC C2 C3 O3 HO3 1.4609 110.80 116.12 106.91 0.9395 +IC C3 C4 O4 HO4 1.5307 109.75 -60.70 104.02 0.9983 +PATC FIRS NONE LAST NONE + + +RESI BRHM 0.000 ! beta-L-rhamnose + ! +GROU ! +ATOM C1 CC3162 0.340 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! H5 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 /| \ H1 +ATOM O5 OC3C61 -0.400 ! \ / C6 \ / +GROU ! C4 C1 +ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! HO3-O3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC331 -0.270 +ATOM H61 HCA3 0.090 +ATOM H62 HCA3 0.090 +ATOM H63 HCA3 0.090 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 H63 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3714 115.44 -130.32 115.66 1.0650 +IC O1 O5 *C1 C2 1.3714 97.71 -119.30 105.93 1.5102 +IC O2 C3 *C2 H2 1.3856 108.96 -112.88 106.64 1.1412 +IC O2 C1 *C2 C3 1.3856 116.70 -120.64 104.85 1.4969 +IC O3 C4 *C3 H3 1.4067 117.08 -121.23 112.45 1.1256 +IC O3 C2 *C3 C4 1.4067 105.81 -126.39 108.46 1.5378 +IC O4 C5 *C4 H4 1.4328 108.73 117.09 110.37 1.0977 +IC O4 C3 *C4 C5 1.4328 110.49 118.94 108.23 1.5255 +IC C6 O5 *C5 H5 1.4958 114.03 -119.66 110.58 1.1663 +IC C6 C4 *C5 O5 1.4958 112.76 -124.39 104.52 1.4571 +IC H63 H62 *C6 H61 1.0742 103.31 -117.49 107.00 1.1261 +IC H63 C5 *C6 H62 1.0742 116.58 -112.26 102.92 1.1600 +IC O5 C1 C2 C3 1.3759 105.93 -67.20 104.85 1.4969 +IC C1 C2 C3 C4 1.5102 104.85 62.91 108.46 1.5378 +IC C2 C3 C4 C5 1.4969 108.46 -60.49 108.23 1.5255 +IC C3 C4 C5 O5 1.5378 108.23 57.27 104.52 1.4571 +IC C4 C5 O5 C1 1.5255 104.52 -66.65 112.86 1.3759 +IC C5 O5 C1 C2 1.4571 112.86 72.37 105.93 1.5102 +IC C4 C5 C6 H63 1.5255 112.76 44.47 116.58 1.0742 +IC O5 C1 O1 HO1 1.3759 97.71 -50.57 98.55 0.9672 +IC C1 C2 O2 HO2 1.5102 116.70 155.81 109.09 0.9625 +IC C2 C3 O3 HO3 1.4969 105.81 -154.73 110.78 0.9646 +IC C3 C4 O4 HO4 1.5378 110.49 -122.40 103.96 0.9808 +PATC FIRS NONE LAST NONE + + +RESI AGLCA -1.000 ! 4C1 alpha-D-glucoronic acid + ! +GROU ! +ATOM C1 CC3162 0.340 ! O61(-) +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! O62=C6 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC2O2 0.520 ! +ATOM O61 OC2D2 -0.760 ! +ATOM O62 OC2D2 -0.760 ! +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 +BOND C6 O62 C5 O5 +IMPR C6 C5 O62 O61 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 +IC C6 O5 *C5 H5 1.5099 105.42 117.88 109.66 1.0926 +IC C6 C4 *C5 O5 1.5099 112.84 117.26 109.77 1.4384 +IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 +IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 +IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 +IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 +PATC FIRS NONE LAST NONE + +RESI BGLCA -1.000 ! 4C1 beta-D-glucoronic acid + ! +GROU ! +ATOM C1 CC3162 0.340 ! O61(-) +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! O62=C6 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC3161 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC2O2 0.520 ! +ATOM O61 OC2D2 -0.760 ! +ATOM O62 OC2D2 -0.760 ! +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 +BOND C6 O62 C5 O5 +IMPR C6 C5 O62 O61 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 +IC C6 O5 *C5 H5 1.5099 105.42 120.00 109.66 1.0926 +IC C6 C4 *C5 O5 1.5099 112.84 120.00 109.77 1.4384 +IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 +IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 +IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 +IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 +PATC FIRS NONE LAST NONE + +RESI BGLCA0 0.000 ! 4C1 beta-D-glucoronic acid + ! with alchemical 0 partial charges on COO group +GROU ! +ATOM C1 CC3162 0.340 ! O61(-) +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! O62=C6 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM O2 OC311 -0.650 ! C3---C2 +ATOM HO2 HCP1 0.420 ! | | +GROU ! H3 O2-HO2 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC3161 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC2O2 0.0 ! +ATOM O61 OC2D2 0.0 ! +ATOM O62 OC2D2 0.0 ! +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 +BOND C6 O62 C5 O5 +IMPR C6 C5 O62 O61 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 +IC C6 O5 *C5 H5 1.5099 105.42 120.00 109.66 1.0926 +IC C6 C4 *C5 O5 1.5099 112.84 120.00 109.77 1.4384 +IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 +IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 +IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 +IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 +PATC FIRS NONE LAST NONE + + +RESI AIDOA -1.000 ! alpha-L-iduronic acid + ! +GROU ! +ATOM C1 CC3162 0.340 ! H5 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! C5---O5 +ATOM HO1 HCP1 0.420 ! H4 /| \ O1-HO1 +ATOM C5 CC3163 0.110 ! \ / C6 HO3 \ / +ATOM H5 HCA1 0.090 ! C4 / C1 +ATOM O5 OC3C61 -0.400 ! / \ O3 H2 / \ +GROU ! HO4-O4 \| | / H1 +ATOM C2 CC3161 0.140 ! C3---C2 +ATOM H2 HCA1 0.090 ! | | +ATOM O2 OC311 -0.650 ! H3 O2-HO2 +ATOM HO2 HCP1 0.420 ! +GROU ! n.b.: O61 and O62 are attached to C6 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! | +ATOM O3 OC311 -0.650 ! O62=C6 +ATOM HO3 HCP1 0.420 ! | +GROU ! O61(-) +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC2O2 0.520 ! +ATOM O61 OC2D2 -0.760 ! +ATOM O62 OC2D2 -0.760 ! +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 +BOND C6 O62 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 108.02 -120.00 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 -120.00 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 108.29 120.00 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 120.00 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 +IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 +IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 +IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 +IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 +IC C4 C5 C6 O61 1.5171 112.84 120.00 111.44 1.4163 +IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 -60.00 105.89 0.9645 +PATC FIRS NONE LAST NONE + +RESI BIDOA -1.000 ! beta-L-iduronic acid + ! +GROU ! +ATOM C1 CC3162 0.340 ! H5 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! C5---O5 +ATOM HO1 HCP1 0.420 ! H4 /| \ H1 +ATOM C5 CC3163 0.110 ! \ / C6 HO3 \ / +ATOM H5 HCA1 0.090 ! C4 / C1 +ATOM O5 OC3C61 -0.400 ! / \ O3 H2 / \ +GROU ! HO4-O4 \| | / O1-HO1 +ATOM C2 CC3161 0.140 ! C3---C2 +ATOM H2 HCA1 0.090 ! | | +ATOM O2 OC311 -0.650 ! H3 O2-HO2 +ATOM HO2 HCP1 0.420 ! +GROU ! n.b.: O61 and O62 are attached to C6 +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! | +ATOM O3 OC311 -0.650 ! O62=C6 +ATOM HO3 HCP1 0.420 ! | +GROU ! O61(-) +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC2O2 0.520 ! +ATOM O61 OC2D2 -0.760 ! +ATOM O62 OC2D2 -0.760 ! +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 +BOND C6 O62 C5 O5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 +IC O2 C3 *C2 H2 1.4190 108.02 -120.00 108.77 1.0892 +IC O2 C1 *C2 C3 1.4190 111.74 -120.00 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 108.29 120.00 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 120.00 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 +IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 +IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 +IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 +IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 +IC C4 C5 C6 O61 1.5171 112.84 120.00 111.44 1.4163 +IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 +IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 -60.00 105.89 0.9645 +PATC FIRS NONE LAST NONE + +RESI AGLCNA 0.000 ! 2-acetyl-2-deoxy-alpha-D-glucosamine + ! (alpha N-acetylglucosamine or GlcNAc) +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 +ATOM N NC2D1 -0.470 ! C3---C2 +ATOM HN HCP1 0.310 ! | | +GROU ! H3 N-HN +ATOM C CC2O1 0.510 ! / +ATOM O OC2D1 -0.510 ! O=C HT1 +GROU ! \ / +ATOM CT CC331 -0.270 ! HT2-CT +ATOM HT1 HCA3 0.090 ! \ +ATOM HT2 HCA3 0.090 ! HT3 +ATOM HT3 HCA3 0.090 ! +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC3161 0.140 ! +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 N N HN C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C +BOND C O C CT CT HT1 CT HT2 CT HT3 +IMPR C CT N O +IMPR N C C2 HN +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 +IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 +IC N C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 +IC N C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 +IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 +IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 +IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 +IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 +IC C6 O5 *C5 H5 1.5099 105.42 117.88 109.66 1.0926 +IC C6 C4 *C5 O5 1.5099 112.84 117.26 109.77 1.4384 +IC O6 H62 *C6 H61 1.4163 111.41 -118.10 108.62 1.0873 +IC O6 C5 *C6 H62 1.4163 111.44 -123.18 108.72 1.0943 +IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 +IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 +IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 +IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 +IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 +IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 +IC C4 C5 C6 O6 1.5171 112.84 -179.74 111.44 1.4163 +IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 +IC C1 C2 N HN 1.5218 111.74 -44.11 105.37 0.9665 +IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 +IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 +IC C5 C6 O6 HO6 1.5099 111.44 -54.79 105.51 0.9630 +IC C N C2 C3 1.0000 120.00 -60.00 120.00 1.0000 +IC C C2 *N HN 1.0000 120.00 180.00 120.00 1.0000 +IC CT C N C2 1.0000 120.00 180.00 120.00 1.0000 +IC N CT *C O 1.0000 120.00 180.00 120.00 1.0000 +IC O C CT HT1 1.0000 120.00 180.00 120.00 1.0000 +IC O C CT HT2 1.0000 120.00 60.00 120.00 1.0000 +IC O C CT HT3 1.0000 120.00 -60.00 120.00 1.0000 +PATC FIRS NONE LAST NONE + +RESI BGLCNA 0.000 ! 2-acetyl-2-deoxy-beta-D-glucosamine + ! (beta N-acetylglucosamine or GlcNAc) +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM N NC2D1 -0.470 ! C3---C2 +ATOM HN HCP1 0.310 ! | | +GROU ! H3 N-HN +ATOM C CC2O1 0.510 ! / +ATOM O OC2D1 -0.510 ! O=C HT1 +GROU ! \ / +ATOM CT CC331 -0.270 ! HT2-CT +ATOM HT1 HCA3 0.090 ! \ +ATOM HT2 HCA3 0.090 ! HT3 +ATOM HT3 HCA3 0.090 ! +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC3161 0.140 ! +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 N N HN C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C +BOND C O C CT CT HT1 CT HT2 CT HT3 +IMPR C CT N O +IMPR N C C2 HN +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3949 109.50 118.29 110.11 1.1152 +IC O1 O5 *C1 C2 1.3949 110.13 120.34 109.32 1.5156 +IC N C3 *C2 H2 1.4607 113.70 -119.19 107.08 1.1227 +IC N C1 *C2 C3 1.4607 112.62 -127.32 109.20 1.5149 +IC O3 C4 *C3 H3 1.4246 110.45 117.60 108.58 1.1171 +IC O3 C2 *C3 C4 1.4246 111.13 123.24 110.86 1.5168 +IC O4 C5 *C4 H4 1.4204 110.47 -117.94 108.07 1.1172 +IC O4 C3 *C4 C5 1.4204 110.88 -123.03 110.79 1.5206 +IC C6 O5 *C5 H5 1.5134 108.06 117.57 109.86 1.1171 +IC C6 C4 *C5 O5 1.5134 113.35 119.99 108.45 1.4386 +IC O6 H62 *C6 H61 1.4280 109.26 -117.58 107.87 1.1141 +IC O6 C5 *C6 H62 1.4280 111.18 -121.26 110.14 1.1132 +IC O5 C1 C2 C3 1.4220 109.32 58.90 109.20 1.5149 +IC C1 C2 C3 C4 1.5156 109.20 -52.68 110.86 1.5168 +IC C2 C3 C4 C5 1.5149 110.86 52.13 110.79 1.5206 +IC C3 C4 C5 O5 1.5168 110.79 -56.10 108.45 1.4386 +IC C4 C5 O5 C1 1.5206 108.45 64.09 111.47 1.4220 +IC C5 O5 C1 C2 1.4386 111.47 -66.18 109.32 1.5156 +IC C4 C5 C6 O6 1.5206 113.35 -179.21 111.18 1.4280 +IC O5 C1 O1 HO1 1.4220 110.13 53.79 107.03 0.9601 +IC C1 C2 N HN 1.5156 112.62 -21.73 117.18 0.9940 +IC C2 C3 O3 HO3 1.5149 111.13 0.20 109.43 0.9762 +IC C3 C4 O4 HO4 1.5168 110.88 45.93 106.90 0.9672 +IC C5 C6 O6 HO6 1.5134 111.18 -58.35 108.74 0.9641 +IC C N C2 C3 1.3365 123.04 -84.98 113.70 1.5149 +IC C C2 *N HN 1.3365 123.04 -171.85 117.18 0.9940 +IC CT C N C2 1.4798 117.02 -173.18 123.04 1.4607 +IC N CT *C O 1.3365 117.02 178.97 121.63 1.2235 +IC O C CT HT1 1.2235 121.63 116.39 110.28 1.1105 +IC O C CT HT2 1.2235 121.63 -3.06 109.29 1.1121 +IC O C CT HT3 1.2235 121.63 -122.59 110.33 1.1105 +PATC FIRS NONE LAST NONE + +RESI BGLCN0 0.000 ! 2-acetyl-2-deoxy-beta-D-glucosamine + ! (beta N-acetylglucosamine or GlcNAc) + ! with alchemical 0 partial charges on CONH +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 -0.090 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 +ATOM N NC2D1 0.0 ! C3---C2 +ATOM HN HCP1 0.0 ! | | +GROU ! H3 N-HN +ATOM C CC2O1 0.0 ! / +ATOM O OC2D1 0.0 ! O=C HT1 +GROU ! \ / +ATOM CT CC331 -0.270 ! HT2-CT +ATOM HT1 HCA3 0.090 ! \ +ATOM HT2 HCA3 0.090 ! HT3 +ATOM HT3 HCA3 0.090 ! +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC3161 0.140 ! +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 N N HN C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C +BOND C O C CT CT HT1 CT HT2 CT HT3 +IMPR C CT N O +IMPR N C C2 HN +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.3949 109.50 118.29 110.11 1.1152 +IC O1 O5 *C1 C2 1.3949 110.13 120.34 109.32 1.5156 +IC N C3 *C2 H2 1.4607 113.70 -119.19 107.08 1.1227 +IC N C1 *C2 C3 1.4607 112.62 -127.32 109.20 1.5149 +IC O3 C4 *C3 H3 1.4246 110.45 117.60 108.58 1.1171 +IC O3 C2 *C3 C4 1.4246 111.13 123.24 110.86 1.5168 +IC O4 C5 *C4 H4 1.4204 110.47 -117.94 108.07 1.1172 +IC O4 C3 *C4 C5 1.4204 110.88 -123.03 110.79 1.5206 +IC C6 O5 *C5 H5 1.5134 108.06 117.57 109.86 1.1171 +IC C6 C4 *C5 O5 1.5134 113.35 119.99 108.45 1.4386 +IC O6 H62 *C6 H61 1.4280 109.26 -117.58 107.87 1.1141 +IC O6 C5 *C6 H62 1.4280 111.18 -121.26 110.14 1.1132 +IC O5 C1 C2 C3 1.4220 109.32 58.90 109.20 1.5149 +IC C1 C2 C3 C4 1.5156 109.20 -52.68 110.86 1.5168 +IC C2 C3 C4 C5 1.5149 110.86 52.13 110.79 1.5206 +IC C3 C4 C5 O5 1.5168 110.79 -56.10 108.45 1.4386 +IC C4 C5 O5 C1 1.5206 108.45 64.09 111.47 1.4220 +IC C5 O5 C1 C2 1.4386 111.47 -66.18 109.32 1.5156 +IC C4 C5 C6 O6 1.5206 113.35 -179.21 111.18 1.4280 +IC O5 C1 O1 HO1 1.4220 110.13 53.79 107.03 0.9601 +IC C1 C2 N HN 1.5156 112.62 -21.73 117.18 0.9940 +IC C2 C3 O3 HO3 1.5149 111.13 0.20 109.43 0.9762 +IC C3 C4 O4 HO4 1.5168 110.88 45.93 106.90 0.9672 +IC C5 C6 O6 HO6 1.5134 111.18 -58.35 108.74 0.9641 +IC C N C2 C3 1.3365 123.04 -84.98 113.70 1.5149 +IC C C2 *N HN 1.3365 123.04 -171.85 117.18 0.9940 +IC CT C N C2 1.4798 117.02 -173.18 123.04 1.4607 +IC N CT *C O 1.3365 117.02 178.97 121.63 1.2235 +IC O C CT HT1 1.2235 121.63 116.39 110.28 1.1105 +IC O C CT HT2 1.2235 121.63 -3.06 109.29 1.1121 +IC O C CT HT3 1.2235 121.63 -122.59 110.33 1.1105 +PATC FIRS NONE LAST NONE + +RESI AGALNA 0.000 ! 2-acetyl-2-deoxy-alpha-D-galactosamine + ! (alpha N-acetylgalactosamine or GalNAc) +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 +ATOM N NC2D1 -0.470 ! C3---C2 +ATOM HN HCP1 0.310 ! | | +GROU ! H3 N-HN +ATOM C CC2O1 0.510 ! / +ATOM O OC2D1 -0.510 ! O=C HT1 +GROU ! \ / +ATOM CT CC331 -0.270 ! HT2-CT +ATOM HT1 HCA3 0.090 ! \ +ATOM HT2 HCA3 0.090 ! HT3 +ATOM HT3 HCA3 0.090 ! +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC3161 0.140 ! +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 N N HN C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C +BOND C O C CT CT HT1 CT HT2 CT HT3 +IMPR C CT N O +IMPR N C C2 HN +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4006 109.41 -118.16 109.00 1.1146 +IC O1 O5 *C1 C2 1.4006 112.45 -122.23 110.03 1.5235 +IC N C3 *C2 H2 1.4542 111.59 -115.73 107.43 1.1188 +IC N C1 *C2 C3 1.4542 115.05 -126.93 109.87 1.5127 +IC O3 C4 *C3 H3 1.4221 111.39 117.56 108.59 1.1168 +IC O3 C2 *C3 C4 1.4221 110.78 124.12 110.75 1.5146 +IC O4 C5 *C4 H4 1.4265 110.79 117.97 108.77 1.1167 +IC O4 C3 *C4 C5 1.4265 111.93 123.14 109.33 1.5203 +IC C6 O5 *C5 H5 1.5146 108.49 117.15 110.05 1.1177 +IC C6 C4 *C5 O5 1.5146 113.21 121.21 109.51 1.4431 +IC O6 H62 *C6 H61 1.4272 109.21 -117.35 107.74 1.1138 +IC O6 C5 *C6 H62 1.4272 111.21 -121.61 110.72 1.1131 +IC O5 C1 C2 C3 1.4328 110.03 55.96 109.87 1.5127 +IC C1 C2 C3 C4 1.5235 109.87 -54.38 110.75 1.5146 +IC C2 C3 C4 C5 1.5127 110.75 55.35 109.33 1.5203 +IC C3 C4 C5 O5 1.5146 109.33 -57.71 109.51 1.4431 +IC C4 C5 O5 C1 1.5203 109.51 61.91 112.69 1.4328 +IC C5 O5 C1 C2 1.4431 112.69 -60.89 110.03 1.5235 +IC C4 C5 C6 O6 1.5203 113.21 -172.44 111.21 1.4272 +IC O5 C1 O1 HO1 1.4328 112.45 72.07 107.32 0.9601 +IC C1 C2 N HN 1.5235 115.05 -118.24 115.62 0.9937 +IC C2 C3 O3 HO3 1.5127 110.78 86.08 107.29 0.9662 +IC C3 C4 O4 HO4 1.5146 111.93 81.54 108.79 0.9647 +IC C5 C6 O6 HO6 1.5146 111.21 -63.87 109.07 0.9637 +IC C N C2 C3 1.3354 123.56 -169.15 111.59 1.5127 +IC C C2 *N HN 1.3354 123.56 176.96 115.62 0.9937 +IC CT C N C2 1.4804 116.54 179.29 123.56 1.4542 +IC N CT *C O 1.3354 116.54 179.78 121.19 1.2233 +IC O C CT HT1 1.2233 121.19 119.84 110.19 1.1104 +IC O C CT HT2 1.2233 121.19 0.28 109.29 1.1117 +IC O C CT HT3 1.2233 121.19 -119.29 110.17 1.1104 +PATC FIRS NONE LAST NONE + +RESI BGALNA 0.000 ! 2-acetyl-2-deoxy-beta-D-galactosamine + ! (beta N-acetylgalactosamine or GalNAc) +GROU ! +ATOM C1 CC3162 0.340 ! O6-HO6 +ATOM H1 HCA1 0.090 ! | +ATOM O1 OC311 -0.650 ! H61-C6-H62 +ATOM HO1 HCP1 0.420 ! | +ATOM C5 CC3163 0.110 ! H5-C5---O5 +ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 +ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / +GROU ! C4 | C1 +ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ +ATOM H2 HCA1 0.090 ! H4 \| | / H1 +ATOM N NC2D1 -0.470 ! C3---C2 +ATOM HN HCP1 0.310 ! | | +GROU ! H3 N-HN +ATOM C CC2O1 0.510 ! / +ATOM O OC2D1 -0.510 ! O=C HT1 +GROU ! \ / +ATOM CT CC331 -0.270 ! HT2-CT +ATOM HT1 HCA3 0.090 ! \ +ATOM HT2 HCA3 0.090 ! HT3 +ATOM HT3 HCA3 0.090 ! +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC3161 0.140 ! +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC321 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 +BOND C2 H2 C2 N N HN C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C +BOND C O C CT CT HT1 CT HT2 CT HT3 +IMPR C CT N O +IMPR N C C2 HN +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C2 *C1 H1 1.4006 109.41 118.16 109.00 1.1146 +IC O1 O5 *C1 C2 1.4006 112.45 122.23 110.03 1.5235 +IC N C3 *C2 H2 1.4542 111.59 -115.73 107.43 1.1188 +IC N C1 *C2 C3 1.4542 115.05 -126.93 109.87 1.5127 +IC O3 C4 *C3 H3 1.4221 111.39 117.56 108.59 1.1168 +IC O3 C2 *C3 C4 1.4221 110.78 124.12 110.75 1.5146 +IC O4 C5 *C4 H4 1.4265 110.79 117.97 108.77 1.1167 +IC O4 C3 *C4 C5 1.4265 111.93 123.14 109.33 1.5203 +IC C6 O5 *C5 H5 1.5146 108.49 117.15 110.05 1.1177 +IC C6 C4 *C5 O5 1.5146 113.21 121.21 109.51 1.4431 +IC O6 H62 *C6 H61 1.4272 109.21 -117.35 107.74 1.1138 +IC O6 C5 *C6 H62 1.4272 111.21 -121.61 110.72 1.1131 +IC O5 C1 C2 C3 1.4328 110.03 55.96 109.87 1.5127 +IC C1 C2 C3 C4 1.5235 109.87 -54.38 110.75 1.5146 +IC C2 C3 C4 C5 1.5127 110.75 55.35 109.33 1.5203 +IC C3 C4 C5 O5 1.5146 109.33 -57.71 109.51 1.4431 +IC C4 C5 O5 C1 1.5203 109.51 61.91 112.69 1.4328 +IC C5 O5 C1 C2 1.4431 112.69 -60.89 110.03 1.5235 +IC C4 C5 C6 O6 1.5203 113.21 -172.44 111.21 1.4272 +IC O5 C1 O1 HO1 1.4328 112.45 125.25 107.32 0.9601 +IC C1 C2 N HN 1.5235 115.05 -118.24 115.62 0.9937 +IC C2 C3 O3 HO3 1.5127 110.78 86.08 107.29 0.9662 +IC C3 C4 O4 HO4 1.5146 111.93 81.54 108.79 0.9647 +IC C5 C6 O6 HO6 1.5146 111.21 -63.87 109.07 0.9637 +IC C N C2 C3 1.3354 123.56 -169.15 111.59 1.5127 +IC C C2 *N HN 1.3354 123.56 176.96 115.62 0.9937 +IC CT C N C2 1.4804 116.54 179.29 123.56 1.4542 +IC N CT *C O 1.3354 116.54 179.78 121.19 1.2233 +IC O C CT HT1 1.2233 121.19 119.84 110.19 1.1104 +IC O C CT HT2 1.2233 121.19 0.28 109.29 1.1117 +IC O C CT HT3 1.2233 121.19 -119.29 110.17 1.1104 +PATC FIRS NONE LAST NONE + +RESI ANE5AC -1.000 ! alpha-Neu5Ac (N-acetyl-alpha-D-neuraminic acid) +GROU ! +ATOM C1 CC2O2 0.300 ! +ATOM O11 OC2D2 -0.600 ! +ATOM O12 OC2D2 -0.600 ! +ATOM C2 CC3062 0.330 ! +ATOM O2 OC311 -0.650 ! H6 +ATOM HO2 HCP1 0.420 ! HT2 HT1 HN | O12 (-) +ATOM C6 CC3163 0.110 ! \ | | C6---O6 | +ATOM H6 HCA1 0.090 ! HT3- CT N /| \ C1=O11 +ATOM O6 OC3C61 -0.400 ! \ / \ / R \ / +GROU ! C C5 C2 +ATOM C3 CC3261 -0.180 ! // / \ H4 H31/ \ +ATOM H31 HCA2 0.090 ! O H5 \| | / O2-HO2 +ATOM H32 HCA2 0.090 ! C4---C3 +GROU ! | | +ATOM C4 CC3161 0.140 ! HO4-O4 H32 +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! | +ATOM HO4 HCP1 0.420 ! R = H7-C7-O7-HO7 (Fischer projection) +GROU ! | +ATOM C5 CC3161 0.070 ! H8-C8-O8-HO8 +ATOM H5 HCA1 0.090 ! | +ATOM N NC2D1 -0.470 ! H91-C9-O9-HO9 +ATOM HN HCP1 0.310 ! | +GROU ! H92 +ATOM C CC2O1 0.510 ! +ATOM O OC2D1 -0.510 ! +GROU ! +ATOM CT CC331 -0.270 ! +ATOM HT1 HCA3 0.090 ! +ATOM HT2 HCA3 0.090 ! +ATOM HT3 HCA3 0.090 ! +GROU ! +ATOM C7 CC312 0.14 ! +ATOM H7 HCA1 0.09 ! +ATOM O7 OC311 -0.65 ! +ATOM HO7 HCP1 0.42 ! +GROU ! +ATOM C8 CC312 0.14 ! +ATOM H8 HCA1 0.09 ! +ATOM O8 OC311 -0.65 ! +ATOM HO8 HCP1 0.42 ! +GROU ! +ATOM C9 CC322 0.05 ! +ATOM H91 HCA2 0.09 ! +ATOM H92 HCA2 0.09 ! +ATOM O9 OC311 -0.65 ! +ATOM HO9 HCP1 0.42 ! +! +BOND C1 O11 C1 O12 +BOND C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3 +BOND C3 H31 C3 H32 C3 C4 C4 H4 +BOND C4 O4 O4 HO4 C4 C5 C5 H5 C5 N +BOND N HN N C C O +BOND C CT CT HT1 CT HT2 CT HT3 +BOND C5 C6 C6 H6 C6 C7 C7 O7 +BOND C7 H7 C6 O6 O7 HO7 +BOND C7 C8 C8 H8 C8 O8 O8 HO8 +BOND C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9 +IMPR C CT N O +IMPR N C C5 HN +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C3 C2 C1 O11 1.5332 115.08 127.85 118.90 1.2820 +IC O11 C2 *C1 O12 1.2820 118.90 -169.86 118.69 1.2783 +IC C1 O6 *C2 O2 1.5873 111.40 -119.25 95.89 1.4562 +IC C1 C3 *C2 O6 1.5873 115.08 -128.11 111.50 1.3586 +IC O2 C3 *C2 C1 1.4562 106.83 -128.34 115.08 1.5873 +IC O2 O6 *C2 C3 1.4562 95.89 -110.70 111.50 1.5332 +IC H32 C4 *C3 H31 1.1226 116.01 -129.75 106.47 1.1243 +IC H32 C2 *C3 C4 1.1226 100.88 -123.87 111.72 1.4993 +IC O4 C5 *C4 H4 1.4174 113.48 -116.68 104.84 1.1566 +IC O4 C3 *C4 C5 1.4174 108.73 -124.65 109.75 1.5196 +IC N C6 *C5 H5 1.4631 118.23 117.11 99.10 1.1160 +IC N C4 *C5 C6 1.4631 109.06 135.62 115.11 1.5738 +IC C7 O6 *C6 H6 1.5481 106.77 -114.68 102.14 1.1151 +IC C7 C5 *C6 O6 1.5481 115.83 -118.93 107.06 1.4656 +IC O7 C6 *C7 H7 1.4154 107.73 111.23 109.47 1.0540 +IC O6 C2 C3 C4 1.3586 111.50 -55.13 111.72 1.4993 +IC C2 C3 C4 C5 1.5332 111.72 51.36 109.75 1.5196 +IC C3 C4 C5 C6 1.4993 109.75 -49.56 115.11 1.5738 +IC C4 C5 C6 O6 1.5196 115.11 46.38 107.06 1.4656 +IC C5 C6 O6 C2 1.5738 107.06 -51.86 119.33 1.3586 +IC C6 O6 C2 C3 1.4656 119.33 57.53 111.50 1.5332 +IC C5 C6 C7 O7 1.5738 115.83 -165.72 107.73 1.4154 +IC O6 C2 O2 HO2 1.3586 95.89 117.77 102.20 1.0031 +IC C3 C4 O4 HO4 1.4993 108.73 -23.17 106.80 0.9484 +IC C4 C5 N HN 1.5196 109.06 -64.34 114.94 1.0352 +IC C6 C7 O7 HO7 1.5481 107.73 11.90 109.66 0.9682 +IC C5 C6 C7 C8 1.5738 115.83 71.52 121.29 1.5518 +IC C6 C7 C8 C9 1.5481 121.29 162.62 114.25 1.5144 +IC O8 C9 *C8 C7 1.4615 103.93 122.46 114.25 1.5518 +IC O8 C8 C9 O9 1.4615 103.93 66.22 110.46 1.4595 +IC O8 C9 *C8 H8 1.4615 103.93 -118.33 109.54 1.1365 +IC C9 C8 O8 HO8 1.5144 103.93 -121.82 108.98 0.9926 +IC O9 C8 *C9 H91 1.4595 110.46 120.73 111.11 1.0852 +IC O9 C8 *C9 H92 1.4595 110.46 -116.97 113.31 1.0924 +IC C8 C9 O9 HO9 1.5144 110.46 -46.25 102.96 0.9306 +IC C N C5 C6 1.3423 128.82 -42.25 118.23 1.5738 +IC C C5 *N HN 1.3423 128.82 -156.13 114.94 1.0352 +IC CT C N C5 1.5224 116.69 -175.16 128.82 1.4631 +IC N CT *C O 1.3423 116.69 171.36 120.91 1.2175 +IC O C CT HT1 1.2175 120.91 -94.56 112.22 1.1162 +IC O C CT HT2 1.2175 120.91 153.01 105.52 1.0865 +IC O C CT HT3 1.2175 120.91 26.75 116.77 1.0960 +PATC FIRS NONE LAST NONE + +RESI BNE5AC -1.000 ! beta-Neu5Ac (N-acetyl-alpha-D-neuraminic acid) +GROU ! +ATOM C1 CC2O2 0.300 ! +ATOM O11 OC2D2 -0.600 ! +ATOM O12 OC2D2 -0.600 ! +ATOM C2 CC3062 0.330 ! +ATOM O2 OC311 -0.650 ! H6 +ATOM HO2 HCP1 0.420 ! HT2 HT1 HN | +ATOM C6 CC3163 0.110 ! \ | | C6---O6 +ATOM H6 HCA1 0.090 ! HT3- CT N /| \ O2-HO2 +ATOM O6 OC3C61 -0.400 ! \ / \ / R \ / +GROU ! C C5 C2 +ATOM C3 CC3261 -0.180 ! // / \ H4 H31/ \ +ATOM H31 HCA2 0.090 ! O H5 \| | / C1=O11 +ATOM H32 HCA2 0.090 ! C4---C3 | +GROU ! | | O12 (-) +ATOM C4 CC3161 0.140 ! HO4-O4 H32 +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! | +ATOM HO4 HCP1 0.420 ! R = H7-C7-O7-HO7 (Fischer projection) +GROU ! | +ATOM C5 CC3161 0.070 ! H8-C8-O8-HO8 +ATOM H5 HCA1 0.090 ! | +ATOM N NC2D1 -0.470 ! H91-C9-O9-HO9 +ATOM HN HCP1 0.310 ! | +GROU ! H92 +ATOM C CC2O1 0.510 ! +ATOM O OC2D1 -0.510 ! +GROU ! +ATOM CT CC331 -0.270 ! +ATOM HT1 HCA3 0.090 ! +ATOM HT2 HCA3 0.090 ! +ATOM HT3 HCA3 0.090 ! +GROU ! +ATOM C7 CC312 0.14 ! +ATOM H7 HCA1 0.09 ! +ATOM O7 OC311 -0.65 ! +ATOM HO7 HCP1 0.42 ! +GROU ! +ATOM C8 CC312 0.14 ! +ATOM H8 HCA1 0.09 ! +ATOM O8 OC311 -0.65 ! +ATOM HO8 HCP1 0.42 ! +GROU ! +ATOM C9 CC322 0.05 ! +ATOM H91 HCA2 0.09 ! +ATOM H92 HCA2 0.09 ! +ATOM O9 OC311 -0.65 ! +ATOM HO9 HCP1 0.42 ! +! +BOND C1 O11 C1 O12 +BOND C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3 +BOND C3 H31 C3 H32 C3 C4 C4 H4 +BOND C4 O4 O4 HO4 C4 C5 C5 H5 C5 N +BOND N HN N C C O +BOND C CT CT HT1 CT HT2 CT HT3 +BOND C5 C6 C6 H6 C6 C7 C7 O7 +BOND C7 H7 C6 O6 O7 HO7 +BOND C7 C8 C8 H8 C8 O8 O8 HO8 +BOND C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9 +IMPR C CT N O +IMPR N C C5 HN +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C3 C2 C1 O11 1.5619 111.05 72.33 119.02 1.2616 +IC O11 C2 *C1 O12 1.2616 119.02 -169.14 121.11 1.2984 +IC C1 O6 *C2 O2 1.5186 109.23 124.03 109.17 1.4161 +IC C1 C3 *C2 O6 1.5186 111.05 118.74 106.37 1.4582 +IC O2 C3 *C2 C1 1.4161 107.78 124.29 111.05 1.5186 +IC O2 O6 *C2 C3 1.4161 109.17 116.04 106.37 1.5619 +IC H32 C4 *C3 H31 1.1518 105.79 -113.53 113.61 1.0664 +IC H32 C2 *C3 C4 1.1518 107.90 -115.20 110.46 1.5015 +IC O4 C5 *C4 H4 1.4388 112.26 -110.36 104.46 1.0747 +IC O4 C3 *C4 C5 1.4388 108.53 -127.63 116.23 1.5290 +IC N C6 *C5 H5 1.4945 116.86 114.37 105.31 1.1203 +IC N C4 *C5 C6 1.4945 114.54 134.26 110.25 1.5662 +IC C7 O6 *C6 H6 1.5469 98.17 -114.48 110.29 1.1144 +IC C7 C5 *C6 O6 1.5469 117.84 -112.88 112.18 1.4591 +IC O7 C6 *C7 H7 1.4547 112.17 115.43 107.29 1.0967 +IC O6 C2 C3 C4 1.4582 106.37 -56.29 110.46 1.5015 +IC C2 C3 C4 C5 1.5619 110.46 54.01 116.23 1.5290 +IC C3 C4 C5 C6 1.5015 116.23 -45.40 110.25 1.5662 +IC C4 C5 C6 O6 1.5290 110.25 41.71 112.18 1.4591 +IC C5 C6 O6 C2 1.5662 112.18 -53.68 118.46 1.4582 +IC C6 O6 C2 C3 1.4591 118.46 59.57 106.37 1.5619 +IC C5 C6 C7 O7 1.5662 117.84 -171.22 112.17 1.4547 +IC O6 C2 O2 HO2 1.4582 109.17 -127.77 93.37 0.9583 +IC C3 C4 O4 HO4 1.5015 108.53 -15.40 104.02 0.9570 +IC C4 C5 N HN 1.5290 114.54 -82.41 108.18 1.0666 +IC C6 C7 O7 HO7 1.5469 112.17 40.70 107.40 0.9933 +IC C5 C6 C7 C8 1.5662 117.84 64.38 112.77 1.5048 +IC C6 C7 C8 C9 1.5469 112.77 158.80 112.05 1.5476 +IC O8 C9 *C8 C7 1.4013 101.88 119.12 112.05 1.5048 +IC O8 C8 C9 O9 1.4013 101.88 51.37 111.96 1.4627 +IC O8 C9 *C8 H8 1.4013 101.88 -116.00 110.59 1.1012 +IC C9 C8 O8 HO8 1.5476 101.88 -15.62 104.31 0.9826 +IC O9 C8 *C9 H91 1.4627 111.96 118.36 111.56 1.0985 +IC O9 C8 *C9 H92 1.4627 111.96 -119.14 103.21 1.1787 +IC C8 C9 O9 HO9 1.5476 111.96 169.63 111.06 0.9538 +IC C N C5 C6 1.3624 132.88 -43.95 116.86 1.5662 +IC C C5 *N HN 1.3624 132.88 -169.59 108.18 1.0666 +IC CT C N C5 1.4906 115.06 -173.29 132.88 1.4945 +IC N CT *C O 1.3624 115.06 -172.59 119.81 1.2308 +IC O C CT HT1 1.2308 119.81 -48.65 108.61 1.1307 +IC O C CT HT2 1.2308 119.81 -175.64 103.95 1.0804 +IC O C CT HT3 1.2308 119.81 70.35 108.08 1.1250 +PATC FIRS NONE LAST NONE + +!RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral +!GROUP +!ATOM OH2 OCTIP3 -0.834 +!ATOM H1 HCTIP3 0.417 +!ATOM H2 HCTIP3 0.417 +!BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake +!ANGLE H1 OH2 H2 ! required +!PATCHING FIRS NONE LAST NONE + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! linear sugars, sugar alcohols, and inositol +!! erh and og +!! see Fig 1.24 "Monosaccharide Wheel" Conformation of Carbohydrates, +!! Rao, Qasba, Balaji, and Chandrasekaran, p. 20. +!! Fischer projections for all linear compounds +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +RESI MGLYOL 0.000 ! Meso-GLYcerOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! H31-C3-H32 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! O3-HO3 +ATOM HO2 HCP1 0.420 ! +GROU ! +ATOM C3 CC322 0.050 ! +ATOM H31 HCA2 0.090 ! +ATOM H32 HCA2 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H31 +BOND C3 O3 O3 HO3 C3 H32 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 O3 1.5614 104.35 -179.21 109.84 1.3948 +IC O1 C2 *C1 H11 1.4314 107.79 134.95 116.24 1.0888 +IC O1 C2 *C1 H12 1.4314 107.79 -110.15 104.20 1.0930 +IC C2 C1 O1 HO1 1.5614 107.79 -44.46 96.37 1.0016 +IC O1 C1 C2 C3 1.4314 107.79 -179.55 104.35 1.5671 +IC C3 C1 *C2 O2 1.5671 104.35 -114.63 106.58 1.4526 +IC O2 C1 *C2 H2 1.4526 106.58 -127.27 107.70 1.0874 +IC C1 C2 O2 HO2 1.5614 106.58 -179.25 99.24 0.9726 +IC O3 C2 *C3 H31 1.3948 109.84 -124.08 111.99 1.1041 +IC H31 C2 *C3 H32 1.1041 111.99 -118.34 109.12 1.1120 +IC C2 C3 O3 HO3 1.5671 109.84 168.92 113.91 1.0009 +PATC FIRS NONE LAST NONE + +RESI MERYOL 0.000 ! Meso-ERYthritOL (mertitol) +GROUP ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROUP ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H41-C4-H42 +ATOM HO2 HCP1 0.420 ! | +GROUP ! O4-HO4 +ATOM C3 CC312 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROUP ! +ATOM C4 CC322 0.050 ! +ATOM H41 HCA2 0.090 ! +ATOM H42 HCA2 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 +BOND O4 HO4 C4 H42 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.6259 108.86 -172.77 113.90 1.5743 +IC O1 C2 *C1 H11 1.4014 112.12 115.55 103.98 1.1662 +IC O1 C2 *C1 H12 1.4014 112.12 -120.90 108.56 1.1365 +IC C2 C1 O1 HO1 1.6259 112.12 -83.41 109.87 0.9573 +IC O1 C1 C2 C3 1.4014 112.12 -40.11 108.86 1.5519 +IC C3 C1 *C2 O2 1.5519 108.86 120.00 117.26 1.4093 +IC O2 C1 *C2 H2 1.4093 117.26 125.89 103.86 1.0853 +IC C1 C2 O2 HO2 1.6259 117.26 161.24 110.44 0.9565 +IC C4 C2 *C3 O3 1.5743 113.90 122.82 112.99 1.4151 +IC O3 C2 *C3 H3 1.4151 112.99 119.44 108.28 1.0882 +IC C2 C3 O3 HO3 1.5519 112.99 59.23 107.97 0.9870 +IC C2 C3 C4 O4 1.5519 113.90 64.75 112.09 1.4267 +IC O4 C3 *C4 H41 1.4267 112.09 -125.03 113.11 1.1073 +IC H41 C3 *C4 H42 1.1073 113.11 -120.20 111.82 1.1551 +IC C3 C4 O4 HO4 1.5743 112.09 41.58 105.29 0.9507 +PATC FIRS NONE LAST NONE + +RESI DTHROL 0.000 ! D-THReitOL +GROUP ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROUP ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H41-C4-H42 +ATOM HO2 HCP1 0.420 ! | +GROUP ! O4-HO4 +ATOM C3 CC312 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROUP ! +ATOM C4 CC322 0.050 ! +ATOM H41 HCA2 0.090 ! +ATOM H42 HCA2 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 +BOND O4 HO4 C4 H42 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.6133 109.49 -179.64 112.66 1.6033 +IC O1 C2 *C1 H11 1.4339 111.79 116.55 111.17 1.1673 +IC O1 C2 *C1 H12 1.4339 111.79 -133.85 118.71 1.1020 +IC C2 C1 O1 HO1 1.6133 111.79 74.41 100.55 0.9809 +IC O1 C1 C2 C3 1.4339 111.79 -36.33 109.49 1.5493 +IC C3 C1 *C2 O2 1.5493 109.49 -123.45 111.59 1.4118 +IC O2 C1 *C2 H2 1.4118 111.59 -107.72 103.84 1.1268 +IC C1 C2 O2 HO2 1.6133 111.59 -49.02 104.62 0.9492 +IC C4 C2 *C3 O3 1.6033 112.66 116.79 110.78 1.4657 +IC O3 C2 *C3 H3 1.4657 110.78 123.28 108.04 1.1153 +IC C2 C3 O3 HO3 1.5493 110.78 -45.76 93.49 0.9392 +IC C2 C3 C4 O4 1.5493 112.66 -71.77 113.16 1.3868 +IC O4 C3 *C4 H41 1.3868 113.16 -124.93 107.98 1.1179 +IC H41 C3 *C4 H42 1.1179 107.98 -112.45 102.71 1.1552 +IC C3 C4 O4 HO4 1.6033 113.16 61.41 112.22 0.9955 +PATC FIRS NONE LAST NONE + +RESI LTHROL 0.000 ! L-THReitOL +GROUP ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROUP ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H41-C4-H42 +ATOM HO2 HCP1 0.420 ! | +GROUP ! O4-HO4 +ATOM C3 CC312 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROUP ! +ATOM C4 CC322 0.050 ! +ATOM H41 HCA2 0.090 ! +ATOM H42 HCA2 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 +BOND O4 HO4 C4 H42 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.6051 108.42 -178.14 117.74 1.4808 +IC O1 C2 *C1 H11 1.3860 112.31 116.93 101.78 1.0899 +IC O1 C2 *C1 H12 1.3860 112.31 -117.34 102.31 1.1502 +IC C2 C1 O1 HO1 1.6051 112.31 -79.47 99.92 0.9436 +IC O1 C1 C2 C3 1.3860 112.31 59.93 108.42 1.6250 +IC C3 C1 *C2 O2 1.6250 108.42 126.18 114.04 1.4167 +IC O2 C1 *C2 H2 1.4167 114.04 127.02 110.02 1.1273 +IC C1 C2 O2 HO2 1.6051 114.04 58.65 114.59 0.9324 +IC C4 C2 *C3 O3 1.4808 117.74 -120.55 109.09 1.4175 +IC O3 C2 *C3 H3 1.4175 109.09 -120.37 108.92 1.1156 +IC C2 C3 O3 HO3 1.6250 109.09 59.06 103.30 0.9300 +IC C2 C3 C4 O4 1.6250 117.74 62.09 112.92 1.4559 +IC O4 C3 *C4 H42 1.4559 112.92 114.71 113.36 1.1171 +IC H42 C3 *C4 H41 1.1171 113.36 120.10 117.05 1.0813 +IC C3 C4 O4 HO4 1.4808 112.92 -64.44 109.22 0.9634 +PATC FIRS NONE LAST NONE + +RESI MRIBOL 0.000 ! Meso-RIBitOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H51-C5-H52 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! O5-HO5 +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC322 0.050 ! +ATOM H51 HCA2 0.090 ! +ATOM H52 HCA2 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H51 +BOND C5 O5 O5 HO5 C5 H52 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5589 110.56 -163.15 113.22 1.6303 +IC O1 C2 *C1 H11 1.4222 116.80 124.61 105.66 1.1281 +IC O1 C2 *C1 H12 1.4222 116.80 -117.60 105.48 1.1051 +IC C2 C1 O1 HO1 1.5589 116.80 -164.04 112.13 0.9841 +IC O1 C1 C2 C3 1.4222 116.80 66.64 110.56 1.5250 +IC C3 C1 *C2 O2 1.5250 110.56 -113.04 103.83 1.4235 +IC O2 C1 *C2 H2 1.4235 103.83 -118.87 113.85 1.0963 +IC C1 C2 O2 HO2 1.5589 103.83 20.73 96.42 0.9656 +IC C4 C2 *C3 O3 1.6303 113.22 -126.84 108.09 1.4090 +IC O3 C2 *C3 H3 1.4090 108.09 -113.93 107.34 1.1051 +IC C2 C3 O3 HO3 1.5250 108.09 174.85 107.58 0.9853 +IC C2 C3 C4 C5 1.5250 113.22 -55.42 109.40 1.5351 +IC C5 C3 *C4 O4 1.5351 109.40 -125.27 107.97 1.4431 +IC O4 C3 *C4 H4 1.4431 107.97 -115.10 109.87 1.1304 +IC C3 C4 O4 HO4 1.6303 107.97 164.00 99.47 0.9714 +IC C3 C4 C5 O5 1.6303 109.40 177.89 110.44 1.4060 +IC O5 C4 *C5 H51 1.4060 110.44 -120.82 110.24 1.1278 +IC H51 C4 *C5 H52 1.1278 110.24 -118.19 116.45 1.1298 +IC C4 C5 O5 HO5 1.5351 110.44 -149.39 107.20 0.9880 +PATC FIRS NONE LAST NONE + +RESI DARAOL 0.000 ! D-ARAbitOL (same as lyxitol) +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H51-C5-H52 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! O5-HO5 +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC322 0.050 ! +ATOM H51 HCA2 0.090 ! +ATOM H52 HCA2 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H51 +BOND C5 O5 O5 HO5 C5 H52 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.6056 112.65 173.24 109.58 1.5414 +IC O1 C2 *C1 H11 1.3851 114.18 118.96 103.71 1.1026 +IC O1 C2 *C1 H12 1.3851 114.18 -120.67 108.43 1.0860 +IC C2 C1 O1 HO1 1.6056 114.18 -73.78 112.70 1.0086 +IC O1 C1 C2 C3 1.3851 114.18 -47.65 112.65 1.5013 +IC C3 C1 *C2 O2 1.5013 112.65 -123.92 110.69 1.4462 +IC O2 C1 *C2 H2 1.4462 110.69 -125.35 104.98 1.1102 +IC C1 C2 O2 HO2 1.6056 110.69 69.62 100.22 0.9866 +IC C4 C2 *C3 O3 1.5414 109.58 126.30 111.67 1.4412 +IC O3 C2 *C3 H3 1.4412 111.67 115.35 108.34 1.1263 +IC C2 C3 O3 HO3 1.5013 111.67 76.22 94.88 0.9539 +IC C2 C3 C4 C5 1.5013 109.58 170.70 112.68 1.5413 +IC C5 C3 *C4 O4 1.5413 112.68 123.00 105.68 1.4531 +IC O4 C3 *C4 H4 1.4531 105.68 114.88 109.48 1.1137 +IC C3 C4 O4 HO4 1.5414 105.68 -118.03 102.41 0.9501 +IC C3 C4 C5 O5 1.5414 112.68 65.14 110.15 1.4606 +IC O5 C4 *C5 H51 1.4606 110.15 -131.01 117.80 1.0534 +IC H51 C4 *C5 H52 1.0534 117.80 -114.28 114.07 1.1820 +IC C4 C5 O5 HO5 1.5413 110.15 -62.35 106.12 0.9490 +PATC FIRS NONE LAST NONE + +RESI LARAOL 0.000 ! L-ARAbitOL (same as lyxitol) +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROU ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H51-C5-H52 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! O5-HO5 +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC322 0.050 ! +ATOM H51 HCA2 0.090 ! +ATOM H52 HCA2 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H51 +BOND C5 O5 O5 HO5 C5 H52 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5163 110.17 -159.68 111.55 1.5270 +IC O1 C2 *C1 H11 1.4216 114.98 124.75 113.88 1.1363 +IC O1 C2 *C1 H12 1.4216 114.98 -117.51 109.99 1.1097 +IC C2 C1 O1 HO1 1.5163 114.98 78.09 105.93 0.9211 +IC O1 C1 C2 C3 1.4216 114.98 56.30 110.17 1.5404 +IC C3 C1 *C2 O2 1.5404 110.17 128.22 116.71 1.4565 +IC O2 C1 *C2 H2 1.4565 116.71 116.82 102.32 1.1457 +IC C1 C2 O2 HO2 1.5163 116.71 -80.57 96.32 0.9470 +IC C4 C2 *C3 O3 1.5270 111.55 -126.83 106.30 1.4622 +IC O3 C2 *C3 H3 1.4622 106.30 -117.91 108.12 1.1110 +IC C2 C3 O3 HO3 1.5404 106.30 -77.10 112.46 0.9927 +IC C2 C3 C4 C5 1.5404 111.55 -174.48 110.50 1.5672 +IC C5 C3 *C4 O4 1.5672 110.50 -127.64 113.29 1.4485 +IC O4 C3 *C4 H4 1.4485 113.29 -114.25 108.64 1.0962 +IC C3 C4 O4 HO4 1.5270 113.29 110.84 102.74 0.9758 +IC C3 C4 C5 O5 1.5270 110.50 -77.67 107.30 1.4592 +IC O5 C4 *C5 H52 1.4592 107.30 129.47 106.02 1.1807 +IC H52 C4 *C5 H51 1.1807 106.02 119.78 106.58 1.0953 +IC C4 C5 O5 HO5 1.5672 107.30 78.68 108.32 0.9484 +PATC FIRS NONE LAST NONE + +RESI MXYLOL 0.000 ! Meso-XYLitOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H51-C5-H52 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! O5-HO5 +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC322 0.050 ! +ATOM H51 HCA2 0.090 ! +ATOM H52 HCA2 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H51 +BOND C5 O5 O5 HO5 C5 H52 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5323 110.65 166.89 113.05 1.5788 +IC O1 C2 *C1 H11 1.4361 108.54 115.14 108.79 1.0730 +IC O1 C2 *C1 H12 1.4361 108.54 -124.47 109.06 1.1440 +IC C2 C1 O1 HO1 1.5323 108.54 -164.41 109.20 0.9440 +IC O1 C1 C2 C3 1.4361 108.54 -169.12 110.65 1.5607 +IC C3 C1 *C2 O2 1.5607 110.65 -123.52 110.46 1.4429 +IC O2 C1 *C2 H2 1.4429 110.46 -115.49 104.71 1.1635 +IC C1 C2 O2 HO2 1.5323 110.46 -48.09 111.45 0.9664 +IC C4 C2 *C3 O3 1.5788 113.05 130.70 109.20 1.4492 +IC O3 C2 *C3 H3 1.4492 109.20 111.37 108.76 1.1324 +IC C2 C3 O3 HO3 1.5607 109.20 -48.82 103.09 1.0049 +IC C2 C3 C4 C5 1.5607 113.05 -77.67 110.05 1.5698 +IC C5 C3 *C4 O4 1.5698 110.05 -119.84 110.05 1.4236 +IC O4 C3 *C4 H4 1.4236 110.05 -118.04 111.71 1.1318 +IC C3 C4 O4 HO4 1.5788 110.05 -33.69 112.14 0.9528 +IC C3 C4 C5 O5 1.5788 110.05 -177.74 113.29 1.4361 +IC O5 C4 *C5 H51 1.4361 113.29 -114.53 106.11 1.1050 +IC H51 C4 *C5 H52 1.1050 106.11 -122.72 106.53 1.1383 +IC C4 C5 O5 HO5 1.5698 113.29 32.43 104.43 1.0021 +PATC FIRS NONE LAST NONE + +RESI MALLOL 0.000 ! Meso-ALLitOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROU ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H5-C5-O5-HO5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU ! +ATOM C6 CC322 0.050 ! +ATOM H61 HCA2 0.090 ! +ATOM H62 HCA2 0.090 ! +ATOM O6 OC311 -0.650 ! +ATOM HO6 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI DALTOL 0.000 ! D-ALTritOL (same as talitol) +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H5-C5-O5-HO5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI LALTOL 0.000 ! L-ALTritOL (same as talitol) +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROU ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! HO5-O5-C5-H5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI DGLUOL 0.000 ! D-GLUcitOL (sorbitol) +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROU ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H5-C5-O5-HO5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI LGLUOL 0.000 ! L-GLUcitOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! HO5-O5-C5-H5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI DMANOL 0.000 ! D-MANnitOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H5-C5-O5-HO5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI LMANOL 0.000 ! L-MANnitOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROU ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! HO5-O5-C5-H5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI DGULOL 0.000 ! D-GULitOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROU ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H5-C5-O5-HO5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI LGULOL 0.000 ! L-GULitOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 +ATOM HO2 HCP1 0.420 ! | +GROU ! HO5-O5-C5-H5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI DIDIOL 0.000 ! D-IDItOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 +GROU ! | +ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H5-C5-O5-HO5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI LIDIOL 0.000 ! L-IDItOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROU ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 +ATOM HO2 HCP1 0.420 ! | +GROU ! HO5-O5-C5-H5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI MGALOL 0.000 ! Meso-GALacticOL +GROU ! +ATOM C1 CC322 0.050 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 +GROU ! | +ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H5-C5-O5-HO5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU +ATOM C6 CC322 0.050 +ATOM H61 HCA2 0.090 +ATOM H62 HCA2 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 +IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D +IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D +IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D +IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 +PATC FIRS NONE LAST NONE + +RESI ALLOSE 0.000 ! D-Allose, open, free aldehdye +GROU ! + ! H1 O1 + ! \ // +ATOM C1 CC2O4 0.200 ! C1 !transferred from acetaldehyde, erh 1/09 +ATOM O1 OC2D4 -0.400 ! | +ATOM H1 HCR1 0.060 ! H2-C2-O2-HO2 + ! | +ATOM C2 CC312 0.280 ! H3-C3-O3-HO3 +ATOM H2 HCA1 0.090 ! | +ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 +ATOM HO2 HCP1 0.420 ! | +GROU ! H5-C5-O5-HO5 +ATOM C3 CC312 0.140 ! | +ATOM H3 HCA1 0.090 ! H61-C6-H62 +ATOM O3 OC311 -0.650 ! | +ATOM HO3 HCP1 0.420 ! O6-HO6 +GROU ! +ATOM C4 CC312 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU ! +ATOM C6 CC322 0.050 ! +ATOM H61 HCA2 0.090 ! +ATOM H62 HCA2 0.090 ! +ATOM O6 OC311 -0.650 ! +ATOM HO6 HCP1 0.420 ! +! +BOND C1 O1 C1 H1 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +!IMPR C2 C1 O1 H1 old definition +IMPR C1 C2 O1 H1 + +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.6170 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5000 113.80 180.00 124.00 1.2050 +IC O1 C2 *C1 H1 1.4350 108.07 180.00 105.35 1.0997 +IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) +IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1814 !-120 for D +IC C1 C2 O2 HO2 1.6170 109.42 -60.00 99.72 0.9669 +IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D (in aldoses/ketoses) +IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D (in aldoses/ketoses) +IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D (in aldoses/ketoses) +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.0511 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9350 +PATC FIRS NONE LAST NONE + +RESI PSICOS 0.000 ! D-Psicose, open, free ketose +GROU ! +ATOM C1 CC322 0.090 ! O1-HO1 +ATOM H11 HCA2 0.090 ! | +ATOM H12 HCA2 0.090 ! H11-C1-H12 +ATOM O1 OC311 -0.650 ! | +ATOM HO1 HCP1 0.420 ! C2=O2 !Charges similar to acetone, erh 1/09 +ATOM C2 CC2O3 0.400 ! | +ATOM O2 OC2D3 -0.480 ! H3-C3-O3-HO3 + ! | +ATOM C3 CC312 0.180 ! H4-C4-O4-HO4 +ATOM H3 HCA1 0.090 ! | +ATOM O3 OC311 -0.650 ! H5-C5-O5-HO5 +ATOM HO3 HCP1 0.420 ! | +GROU ! H61-C6-H62 +ATOM C4 CC312 0.140 ! | +ATOM H4 HCA1 0.090 ! O6-HO6 +ATOM O4 OC311 -0.650 ! +ATOM HO4 HCP1 0.420 ! +GROU ! +ATOM C5 CC312 0.140 ! +ATOM H5 HCA1 0.090 ! +ATOM O5 OC311 -0.650 ! +ATOM HO5 HCP1 0.420 ! +GROU ! +ATOM C6 CC322 0.050 ! +ATOM H61 HCA2 0.090 ! +ATOM H62 HCA2 0.090 ! +ATOM O6 OC311 -0.650 ! +ATOM HO6 HCP1 0.420 ! +! +BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 +BOND C2 O2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 +BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 +IMPR C2 C1 C3 O2 + +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.6170 111.59 180.00 110.42 1.5369 +IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 +IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 +IC C3 C2 C1 O1 1.5000 116.00 180.00 108.89 1.4200 +IC C2 C1 O1 HO1 1.6170 108.07 180.00 109.97 0.9462 +IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 +IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 +IC O1 C2 *C1 H1 1.4350 108.07 180.00 105.35 1.0997 +IC C3 C1 *C2 O2 1.5300 111.59 180.00 109.42 1.4226 +IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D (in aldoses/ketoses) +IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D +IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 +IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D (in aldoses/ketoses) +IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D +IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 +IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D (in aldoses/ketoses) +IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D +IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 +IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 +IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 +IC O6 C5 *C6 H62 1.0511 106.59 -120.00 106.23 1.0677 +IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9350 + +RESI INI1 0.000 ! cyclic myi-inositol + ! +GROU ! +ATOM C1 CC3161 0.140 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 +ATOM HO1 HCP1 0.420 ! | / +GROU ! H5-C5----C6 +ATOM C2 CC3161 0.140 ! / /\ +ATOM H2 HCA1 0.090 ! H4 / H6 \ H1 +ATOM O2 OC311 -0.650 ! \/ HO3 \ / +ATOM HO2 HCP1 0.420 ! C4 | C1 +GROU ! / \ O3 H2 / \ +ATOM C3 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 +ATOM H3 HCA1 0.090 ! C3---C2 +ATOM O3 OC311 -0.650 ! | | +ATOM HO3 HCP1 0.420 ! H3 O2-HO2 +GROU ! +ATOM C4 CC3161 0.140 ! +ATOM H4 HCA1 0.090 ! +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C5 CC3161 0.140 +ATOM H5 HCA1 0.090 +ATOM O5 OC311 -0.650 +ATOM HO5 HCP1 0.420 +GROU +ATOM C6 CC3161 0.140 +ATOM H6 HCA1 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 +BOND C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5530 107.31 -59.93 109.11 1.5612 +IC C2 C3 C4 C5 1.4341 109.11 59.27 114.44 1.4654 +IC C3 C2 C1 O1 1.4341 107.31 -175.79 117.69 1.4086 +IC C3 C4 C5 C6 1.5612 114.44 -55.48 109.80 1.5350 +IC C4 C5 C6 C1 1.4654 109.80 55.05 107.18 1.5598 +IC C2 C3 C4 O4 1.4341 109.11 -177.27 106.06 1.4595 +IC C3 C4 C5 O5 1.5612 114.44 171.27 114.28 1.4386 +IC C2 C3 C4 H4 1.4341 109.11 -64.25 106.39 1.1684 +IC O1 C1 C2 O2 1.4086 117.69 51.01 111.79 1.4490 +IC O1 C1 C2 H2 1.4086 117.69 -61.28 98.22 1.1105 +IC C3 C4 C5 H5 1.5612 114.44 52.34 110.34 1.0922 +IC O1 C2 *C1 H1 1.4086 117.69 121.05 110.98 1.1834 +IC O2 C1 *C2 C3 1.4490 111.79 133.20 107.31 1.4341 +IC O3 C4 *C3 H3 1.4537 110.99 114.31 113.73 1.1394 +IC O3 C2 *C3 C4 1.4537 105.59 119.36 109.11 1.5612 +IC O4 C3 *C4 C5 1.4595 106.06 -123.46 114.44 1.4654 +IC C6 C4 *C5 O5 1.5350 109.80 -133.25 114.28 1.4386 +IC C4 C5 O5 HO5 1.4654 114.28 -73.20 108.55 0.9726 +IC C4 C5 C6 O6 1.4654 109.80 -179.24 110.87 1.4043 +IC C2 C1 O1 HO1 1.5530 117.69 -165.05 114.27 0.9451 +IC C1 C2 O2 HO2 1.5530 111.79 -31.80 115.65 0.9404 +IC C2 C3 O3 HO3 1.4341 105.59 37.19 107.10 0.9920 +IC C3 C4 O4 HO4 1.5612 106.06 35.00 105.15 0.9686 +IC C5 C6 O6 HO6 1.5350 110.87 51.35 112.65 0.9879 +IC C4 C5 C6 H6 1.4654 109.80 -58.40 111.34 1.0796 +PATC FIRS NONE LAST NONE + + +RESI INI2 0.000 ! cyclic epi-inositol + ! +GROU ! +ATOM C1 CC3161 0.140 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 +ATOM HO1 HCP1 0.420 ! | / +GROU ! H5-C5----C6 +ATOM C5 CC3161 0.140 ! / /\ +ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 +ATOM O5 OC311 -0.650 ! \/ HO3 \ / +ATOM HO5 HCP1 0.420 ! C4 | C1 +GROU ! / \ O3 H2 / \ +ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 +ATOM H2 HCA1 0.090 ! C3---C2 +ATOM O2 OC311 -0.650 ! | | +ATOM HO2 HCP1 0.420 ! H3 O2-HO2 +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC3161 0.140 +ATOM H6 HCA1 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 +BOND C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5857 105.54 -52.21 116.84 1.4863 +IC C2 C3 C4 C5 1.5491 116.84 53.10 109.72 1.4862 +IC C3 C2 C1 O1 1.5491 105.54 178.07 111.80 1.4160 +IC C3 C4 C5 C6 1.4863 109.72 -55.09 112.05 1.5150 +IC C4 C5 C6 C1 1.4862 112.05 61.73 109.25 1.4866 +IC C2 C3 C4 O4 1.5491 116.84 173.26 112.79 1.4481 +IC C3 C4 C5 O5 1.4863 109.72 -177.93 114.90 1.4564 +IC C2 C3 C4 H4 1.5491 116.84 -66.87 112.11 1.0857 +IC O1 C1 C2 O2 1.4160 111.80 61.23 107.20 1.3789 +IC O1 C1 C2 H2 1.4160 111.80 -61.61 111.15 1.0970 +IC C3 C4 C5 H5 1.4863 109.72 61.83 105.37 1.1096 +IC O1 C2 *C1 H1 1.4160 111.80 111.42 103.32 1.1097 +IC O2 C1 *C2 C3 1.3789 107.20 116.84 105.54 1.5491 +IC O3 C4 *C3 H3 1.4319 107.22 119.50 102.96 1.1864 +IC O3 C2 *C3 C4 1.4319 107.38 120.40 116.84 1.4863 +IC O4 C3 *C4 C5 1.4481 112.79 -120.16 109.72 1.4862 +IC C6 C4 *C5 O5 1.5150 112.05 -122.84 114.90 1.4564 +IC C4 C5 O5 HO5 1.4862 114.90 -35.31 106.98 0.9716 +IC C4 C5 C6 O6 1.4862 112.05 -67.61 111.78 1.4447 +IC C2 C1 O1 HO1 1.5857 111.80 -81.89 102.48 0.9902 +IC C1 C2 O2 HO2 1.5857 107.20 21.01 116.73 0.9638 +IC C2 C3 O3 HO3 1.5491 107.38 22.82 110.10 0.9389 +IC C3 C4 O4 HO4 1.4863 112.79 65.14 100.89 0.9815 +IC C5 C6 O6 HO6 1.5150 111.78 -69.76 108.04 0.9678 +IC C4 C5 C6 H6 1.4862 112.05 179.59 105.14 1.1218 +PATC FIRS NONE LAST NONE + +RESI INI3 0.000 ! cyclic allo-inositol + ! +GROU ! +ATOM C1 CC3161 0.140 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 +ATOM HO1 HCP1 0.420 ! | / +GROU ! H5-C5----C6 +ATOM C5 CC3161 0.140 ! / /\ +ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 +ATOM O5 OC311 -0.650 ! \/ HO3 \ / +ATOM HO5 HCP1 0.420 ! C4 | C1 +GROU ! / \ O3 H2 / \ +ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 +ATOM H2 HCA1 0.090 ! C3---C2 +ATOM O2 OC311 -0.650 ! | | +ATOM HO2 HCP1 0.420 ! H3 O2-HO2 +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC3161 0.140 +ATOM H6 HCA1 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 +BOND C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5975 112.20 52.30 109.96 1.5735 +IC C2 C3 C4 C5 1.5893 109.96 -50.28 112.65 1.5205 +IC C3 C2 C1 O1 1.5893 112.20 62.08 109.30 1.4095 +IC C3 C4 C5 C6 1.5735 112.65 52.32 114.65 1.5455 +IC C4 C5 C6 C1 1.5205 114.65 -54.93 111.58 1.5167 +IC C2 C3 C4 O4 1.5893 109.96 72.50 110.08 1.4172 +IC C3 C4 C5 O5 1.5735 112.65 177.95 112.67 1.4182 +IC C2 C3 C4 H4 1.5893 109.96 -171.59 106.26 1.0989 +IC C1 C2 C3 H3 1.5975 112.20 -65.52 111.91 1.0875 +IC O1 C1 C2 O2 1.4095 109.30 -69.67 112.98 1.3843 +IC C1 C2 C3 O3 1.5975 112.20 174.94 109.61 1.4280 +IC O1 C1 C2 H2 1.4095 109.30 173.79 101.66 1.0913 +IC C3 C4 C5 H5 1.5735 112.65 -70.51 113.19 1.0991 +IC O1 C2 *C1 H1 1.4095 109.30 124.45 105.27 1.0988 +IC O2 C1 *C2 C3 1.3843 112.98 131.75 112.20 1.5893 +IC O3 C4 *C3 H3 1.4280 111.28 -117.07 106.24 1.0875 +IC O3 C2 *C3 C4 1.4280 109.61 -122.64 109.96 1.5735 +IC O4 C3 *C4 C5 1.4172 110.08 -122.78 112.65 1.5205 +IC C6 C4 *C5 O5 1.5455 114.65 125.63 112.67 1.4182 +IC C4 C5 O5 HO5 1.5205 112.67 -63.56 98.13 0.9831 +IC C4 C5 C6 O6 1.5205 114.65 68.97 107.64 1.4395 +IC C2 C1 O1 HO1 1.5975 109.30 83.42 109.23 0.9576 +IC C1 C2 O2 HO2 1.5975 112.98 -136.65 106.93 0.9786 +IC C2 C3 O3 HO3 1.5893 109.61 86.54 109.26 0.9444 +IC C3 C4 O4 HO4 1.5735 110.08 51.12 110.65 0.9693 +IC C5 C6 O6 HO6 1.5455 107.64 -32.04 106.51 0.9912 +IC C4 C5 C6 H6 1.5205 114.65 -170.89 104.65 1.0958 +PATC FIRS NONE LAST NONE + +RESI INI4 0.000 ! cyclic l-chiro-inositol + ! +GROU ! +ATOM C1 CC3161 0.140 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 +ATOM HO1 HCP1 0.420 ! | / +GROU ! H5-C5----C6 +ATOM C5 CC3161 0.140 ! / /\ +ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 +ATOM O5 OC311 -0.650 ! \/ HO3 \ / +ATOM HO5 HCP1 0.420 ! C4 | C1 +GROU ! / \ O3 H2 / \ +ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 +ATOM H2 HCA1 0.090 ! C3---C2 +ATOM O2 OC311 -0.650 ! | | +ATOM HO2 HCP1 0.420 ! H3 O2-HO2 +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC3161 0.140 +ATOM H6 HCA1 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 +BOND C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.5740 105.16 58.42 113.42 1.4855 +IC C2 C3 C4 C5 1.4644 113.42 -53.08 113.80 1.5305 +IC C3 C2 C1 O1 1.4644 105.16 63.40 115.79 1.3814 +IC C3 C4 C5 C6 1.4855 113.80 46.77 109.75 1.5215 +IC C4 C5 C6 C1 1.5305 109.75 -53.36 110.80 1.4416 +IC C2 C3 C4 O4 1.4644 113.42 178.17 113.65 1.4325 +IC C3 C4 C5 O5 1.4855 113.80 169.65 113.09 1.4286 +IC C2 C3 C4 H4 1.4644 113.42 59.58 110.61 1.1498 +IC C1 C2 C3 H3 1.5740 105.16 -57.64 110.94 1.1157 +IC O1 C1 C2 O2 1.3814 115.79 -59.46 109.52 1.3913 +IC C1 C2 C3 O3 1.5740 105.16 179.81 108.46 1.4338 +IC O1 C1 C2 H2 1.3814 115.79 -179.44 103.85 1.0993 +IC C3 C4 C5 H5 1.4855 113.80 -71.41 107.97 1.1124 +IC O1 C2 *C1 H1 1.3814 115.79 115.70 104.48 1.1174 +IC O2 C1 *C2 C3 1.3913 109.52 122.85 105.16 1.4644 +IC O3 C4 *C3 H3 1.4338 109.12 -118.63 103.56 1.1157 +IC O3 C2 *C3 C4 1.4338 108.46 -121.39 113.42 1.4855 +IC O4 C3 *C4 C5 1.4325 113.65 128.74 113.80 1.5305 +IC C6 C4 *C5 O5 1.5215 109.75 122.89 113.09 1.4286 +IC C4 C5 O5 HO5 1.5305 113.09 -85.28 109.66 0.9400 +IC C4 C5 C6 O6 1.5305 109.75 68.97 109.31 1.4497 +IC C2 C1 O1 HO1 1.5740 115.79 69.79 102.92 0.9892 +IC C1 C2 O2 HO2 1.5740 109.52 139.42 115.26 0.9357 +IC C2 C3 O3 HO3 1.4644 108.46 -162.07 107.98 0.9637 +IC C3 C4 O4 HO4 1.4855 113.65 166.02 99.93 0.9451 +IC C5 C6 O6 HO6 1.5215 109.31 152.41 113.08 0.9748 +IC C4 C5 C6 H6 1.5305 109.75 -168.18 103.15 1.1311 +PATC FIRS NONE LAST NONE + +RESI INI5 0.000 ! cyclic muco-inositol + ! +GROU ! +ATOM C1 CC3161 0.140 ! +ATOM H1 HCA1 0.090 ! +ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 +ATOM HO1 HCP1 0.420 ! | / +GROU ! H5-C5----C6 +ATOM C5 CC3161 0.140 ! / /\ +ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 +ATOM O5 OC311 -0.650 ! \/ HO3 \ / +ATOM HO5 HCP1 0.420 ! C4 | C1 +GROU ! / \ O3 H2 / \ +ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 +ATOM H2 HCA1 0.090 ! C3---C2 +ATOM O2 OC311 -0.650 ! | | +ATOM HO2 HCP1 0.420 ! H3 O2-HO2 +GROU ! +ATOM C3 CC3161 0.140 ! +ATOM H3 HCA1 0.090 ! +ATOM O3 OC311 -0.650 ! +ATOM HO3 HCP1 0.420 ! +GROU +ATOM C4 CC3161 0.140 +ATOM H4 HCA1 0.090 +ATOM O4 OC311 -0.650 +ATOM HO4 HCP1 0.420 +GROU +ATOM C6 CC3161 0.140 +ATOM H6 HCA1 0.090 +ATOM O6 OC311 -0.650 +ATOM HO6 HCP1 0.420 +! +BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 +BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 +BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 +BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 +BOND C6 O6 O6 HO6 C5 O5 O5 HO5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC C1 C2 C3 C4 1.4979 109.56 52.88 109.76 1.4642 +IC C2 C3 C4 C5 1.5120 109.76 -61.62 111.99 1.4932 +IC C3 C2 C1 O1 1.5120 109.56 175.45 111.65 1.4353 +IC C3 C4 C5 C6 1.4642 111.99 64.66 106.41 1.5193 +IC C4 C5 C6 C1 1.4932 106.41 -59.87 108.52 1.4864 +IC C2 C3 C4 O4 1.5120 109.76 70.28 114.33 1.4063 +IC C3 C4 C5 O5 1.4642 111.99 -172.02 111.44 1.4489 +IC C2 C3 C4 H4 1.5120 109.76 -179.72 112.06 1.1357 +IC C1 C2 C3 H3 1.4979 109.56 169.46 107.46 1.1292 +IC O1 C1 C2 O2 1.4353 111.65 -52.78 120.83 1.4150 +IC C1 C2 C3 O3 1.4979 109.56 -77.37 115.42 1.4650 +IC O1 C1 C2 H2 1.4353 111.65 62.49 105.79 1.1543 +IC C3 C4 C5 H5 1.4642 111.99 -50.16 105.18 1.1938 +IC O1 C2 *C1 H1 1.4353 111.65 -105.08 101.84 1.1025 +IC O2 C1 *C2 C3 1.4150 120.83 -131.78 109.56 1.5120 +IC O3 C4 *C3 H3 1.4650 113.83 112.33 107.48 1.1292 +IC O3 C2 *C3 C4 1.4650 115.42 130.25 109.76 1.4642 +IC O4 C3 *C4 C5 1.4063 114.33 -131.90 111.99 1.4932 +IC C6 C4 *C5 O5 1.5193 106.41 123.31 111.44 1.4489 +IC C4 C5 O5 HO5 1.4932 111.44 -170.85 112.60 0.9756 +IC C4 C5 C6 O6 1.4932 106.41 179.19 112.32 1.3870 +IC C2 C1 O1 HO1 1.4979 111.65 -13.46 112.02 0.9797 +IC C1 C2 O2 HO2 1.4979 120.83 -83.39 101.92 0.9639 +IC C2 C3 O3 HO3 1.5120 115.42 -54.05 119.02 0.9777 +IC C3 C4 O4 HO4 1.4642 114.33 -173.03 102.19 0.9893 +IC C5 C6 O6 HO6 1.5193 112.32 154.66 104.77 0.9679 +IC C4 C5 C6 H6 1.4932 106.41 59.35 113.49 1.0572 +PATC FIRS NONE LAST NONE + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! Furanose monosaccharides; erh 10/24/07!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +RESI ADEO 0.00 ! alpha-Deoxy-Ribose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! HO3--O3 H3 H21 H22 +ATOM HO5 HCP1 0.42 ! +GROUP ! +ATOM C2 CC3251 -0.18 ! +ATOM H21 HCA2 0.09 ! +ATOM H22 HCA2 0.09 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H21 C2 H22 C2 C3 +BOND C3 H3 C3 O3 O3 HO3 C3 C4 +BOND C4 H4 C4 O4 C4 C5 C5 H51 +BOND C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry +IC C4 O4 C1 C2 1.4309 108.67 -19.01 106.25 1.5278 +IC O4 C1 C2 C3 1.4258 106.25 -8.82 103.23 1.5178 +IC C1 C2 C3 C4 1.5278 103.23 31.05 101.83 1.5232 +IC C3 O4 *C4 C5 1.5232 101.44 124.05 113.01 1.5448 +IC C3 O4 *C4 H4 1.5232 101.44 -115.42 106.74 1.1134 +IC O4 C4 C5 O5 1.4309 113.01 -178.27 111.12 1.4304 +IC C4 C5 O5 HO5 1.5448 111.12 -87.73 110.40 0.9643 +IC O4 C4 *C5 H51 2.4824 32.04 59.71 109.84 1.1020 +IC O4 C4 *C5 H52 2.4824 32.04 -58.37 108.86 1.1027 +IC C2 O4 *C1 O1 1.5278 106.25 119.87 110.66 1.3905 +IC O4 C1 O1 HO1 1.4258 110.66 60.11 106.63 0.9584 +IC C2 O4 *C1 H1 1.5278 106.25 -119.86 107.45 1.1137 +IC C3 C1 *C2 H21 1.5178 103.23 118.42 111.24 1.1030 +IC C3 C1 *C2 H22 1.5178 103.23 -122.05 112.95 1.0962 +IC C2 C4 *C3 O3 1.5178 101.83 -120.07 112.49 1.4116 +IC C4 C3 O3 HO3 1.5232 112.49 -53.93 107.21 0.9673 +IC C2 C4 *C3 H3 1.5178 101.83 117.41 109.93 1.1144 + +RESI BDEO 0.00 ! beta-Deoxy-Ribose +GROUP ! +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ O1--HO1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / H1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! HO3--O3 H3 H21 H22 +ATOM HO5 HCP1 0.42 ! +GROUP ! +ATOM C2 CC3251 -0.18 ! +ATOM H21 HCA2 0.09 ! +ATOM H22 HCA2 0.09 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H21 C2 H22 C2 C3 +BOND C3 H3 C3 O3 O3 HO3 C3 C4 +BOND C4 H4 C4 O4 C4 C5 C5 H51 +BOND C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4309 108.67 -19.01 106.25 1.5278 +IC O4 C1 C2 C3 1.4258 106.25 -8.82 103.23 1.5178 +IC C1 C2 C3 C4 1.5278 103.23 31.05 101.83 1.5232 +IC C3 O4 *C4 C5 1.5232 101.44 124.05 113.01 1.5448 +IC C3 O4 *C4 H4 1.5232 101.44 -115.42 106.74 1.1134 +IC O4 C4 C5 O5 1.4309 113.01 -178.27 111.12 1.4304 +IC C4 C5 O5 HO5 1.5448 111.12 -87.73 110.40 0.9643 +IC O4 C4 *C5 H51 2.4824 32.04 59.71 109.84 1.1020 +IC O4 C4 *C5 H52 2.4824 32.04 -58.37 108.86 1.1027 +IC C2 O4 *C1 O1 1.5278 106.25 -119.87 110.66 1.3905 +IC O4 C1 O1 HO1 1.4258 110.66 60.11 106.63 0.9584 +IC C2 O4 *C1 H1 1.5278 106.25 119.86 107.45 1.1137 +IC C3 C1 *C2 H21 1.5178 103.23 118.42 111.24 1.1030 +IC C3 C1 *C2 H22 1.5178 103.23 -122.05 112.95 1.0962 +IC C2 C4 *C3 O3 1.5178 101.83 -120.07 112.49 1.4116 +IC C4 C3 O3 HO3 1.5232 112.49 -53.93 107.21 0.9673 +IC C2 C4 *C3 H3 1.5178 101.83 117.41 109.93 1.1144 + + +RESI ARIB 0.00 ! alpha-Ribose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! HO3--O3 H3 O2 H2 +ATOM HO5 HCP1 0.42 ! | +GROUP ! HO2 +ATOM C2 CC3151 0.14 ! +ATOM H2 HCA1 0.09 ! +ATOM O2 OC311 -0.65 ! +ATOM HO2 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H2 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 C5 C4 O4 +BOND C5 H51 C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4343 107.06 -43.51 102.91 1.5564 +IC O4 C1 C2 C3 1.4227 102.91 29.68 103.27 1.5615 +IC C1 C2 C3 C4 1.5564 103.27 -6.90 103.97 1.5386 +IC C3 O4 *C4 C5 1.5386 104.85 125.17 112.30 1.5446 +IC C3 O4 *C4 H4 1.5386 104.85 -116.42 106.12 1.1143 +IC O4 C4 C5 O5 1.4343 112.30 -178.59 110.88 1.4293 +IC C4 C5 O5 HO5 1.5446 110.88 -86.85 110.49 0.9639 +IC O5 C4 *C5 H51 1.4293 110.88 119.78 108.95 1.1027 +IC O5 C4 *C5 H52 1.4293 110.88 -122.02 109.96 1.1020 +IC C2 O4 *C1 O1 1.5564 102.91 122.54 109.76 1.4025 +IC O4 C1 O1 HO1 1.4227 109.76 66.79 107.33 0.9584 +IC C2 O4 *C1 H1 1.5564 102.91 -117.68 108.69 1.1117 +IC C3 C1 *C2 H2 1.5615 103.27 -113.35 106.87 1.1124 +IC C3 C1 *C2 O2 1.5615 103.27 127.46 116.16 1.4278 +IC C1 C2 O2 HO2 1.5564 116.16 -81.77 106.00 0.9665 +IC C2 C4 *C3 O3 1.5615 103.97 -125.04 111.07 1.4263 +IC C2 C4 *C3 H3 1.5615 103.97 115.28 109.94 1.1126 +IC C4 C3 O3 HO3 1.5386 111.07 -77.15 108.40 0.9644 +IC C2 C4 *C3 H4 1.5615 103.97 -95.69 28.61 2.1867 + +RESI BRIB 0.00 ! beta-Ribose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ O1--HO1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / H1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! HO3--O3 H3 O2 H2 +ATOM HO5 HCP1 0.42 ! | +GROUP ! HO2 +ATOM C2 CC3151 0.14 ! +ATOM H2 HCA1 0.09 ! +ATOM O2 OC311 -0.65 ! +ATOM HO2 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H2 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 C5 C4 O4 +BOND C5 H51 C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4343 107.06 -43.51 102.91 1.5564 +IC O4 C1 C2 C3 1.4227 102.91 29.68 103.27 1.5615 +IC C1 C2 C3 C4 1.5564 103.27 -6.90 103.97 1.5386 +IC C3 O4 *C4 C5 1.5386 104.85 125.17 112.30 1.5446 +IC C3 O4 *C4 H4 1.5386 104.85 -116.42 106.12 1.1143 +IC O4 C4 C5 O5 1.4343 112.30 -178.59 110.88 1.4293 +IC C4 C5 O5 HO5 1.5446 110.88 -86.85 110.49 0.9639 +IC O5 C4 *C5 H51 1.4293 110.88 119.78 108.95 1.1027 +IC O5 C4 *C5 H52 1.4293 110.88 -122.02 109.96 1.1020 +IC C2 O4 *C1 O1 1.5564 102.91 -122.54 109.76 1.4025 +IC O4 C1 O1 HO1 1.4227 109.76 66.79 107.33 0.9584 +IC C2 O4 *C1 H1 1.5564 102.91 117.68 108.69 1.1117 +IC C3 C1 *C2 H2 1.5615 103.27 -113.35 106.87 1.1124 +IC C3 C1 *C2 O2 1.5615 103.27 127.46 116.16 1.4278 +IC C1 C2 O2 HO2 1.5564 116.16 -81.77 106.00 0.9665 +IC C2 C4 *C3 O3 1.5615 103.97 -125.04 111.07 1.4263 +IC C2 C4 *C3 H3 1.5615 103.97 115.28 109.94 1.1126 +IC C4 C3 O3 HO3 1.5386 111.07 -77.15 108.40 0.9644 +IC C2 C4 *C3 H4 1.5615 103.97 -95.69 28.61 2.1867 + +RESI AARB 0.00 ! alpha-Arabinose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! HO3--O3 H3 H2 O2 +ATOM HO5 HCP1 0.42 ! | +GROUP ! HO2 +ATOM C2 CC3151 0.14 ! +ATOM H2 HCA1 0.09 ! +ATOM O2 OC311 -0.65 ! +ATOM HO2 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H2 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 C5 C4 O4 +BOND C5 H51 C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4319 108.67 -17.05 106.71 1.5578 +IC O4 C1 C2 C3 1.4302 106.71 -10.12 102.15 1.5355 +IC C1 C2 C3 C4 1.5578 102.15 31.25 101.91 1.5267 +IC C3 O4 *C4 C5 1.5267 102.62 124.20 112.49 1.5454 +IC C3 O4 *C4 H4 1.5267 102.62 -115.89 106.69 1.1135 +IC O4 C4 C5 O5 1.4319 112.49 -179.23 111.10 1.4305 +IC C4 C5 O5 HO5 1.5454 111.10 -93.06 110.47 0.9646 +IC O5 C4 *C5 H51 1.4305 111.10 119.95 108.87 1.1029 +IC O5 C4 *C5 H52 1.4305 111.10 -122.01 109.82 1.1021 +IC C2 O4 *C1 O1 1.5578 106.71 122.01 110.02 1.3992 +IC O4 C1 O1 HO1 1.4302 110.02 65.19 106.88 0.9590 +IC C2 O4 *C1 H1 1.5578 106.71 -118.66 107.16 1.1129 +IC C3 C1 *C2 H2 1.5355 102.15 115.71 109.19 1.1138 +IC C3 C1 *C2 O2 1.5355 102.15 -121.95 114.37 1.4285 +IC C1 C2 O2 HO2 1.5578 114.37 -171.75 108.32 0.9638 +IC C2 C4 *C3 O3 1.5355 101.91 -122.00 112.32 1.4206 +IC C2 C4 *C3 H3 1.5355 101.91 116.42 109.37 1.1143 +IC C4 C3 O3 HO3 1.5267 112.32 -53.24 107.21 0.9692 +IC C2 C4 *C3 H4 1.5355 101.91 -71.04 28.67 2.1783 + +RESI BARB 0.00 ! beta-Arabinose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! HO3--O3 H3 H2 O2 +ATOM HO5 HCP1 0.42 ! | +GROUP ! HO2 +ATOM C2 CC3151 0.14 ! +ATOM H2 HCA1 0.09 ! +ATOM O2 OC311 -0.65 ! +ATOM HO2 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H2 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 C5 C4 O4 +BOND C5 H51 C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4319 108.67 -17.05 106.71 1.5578 +IC O4 C1 C2 C3 1.4302 106.71 -10.12 102.15 1.5355 +IC C1 C2 C3 C4 1.5578 102.15 31.25 101.91 1.5267 +IC C3 O4 *C4 C5 1.5267 102.62 124.20 112.49 1.5454 +IC C3 O4 *C4 H4 1.5267 102.62 -115.89 106.69 1.1135 +IC O4 C4 C5 O5 1.4319 112.49 -179.23 111.10 1.4305 +IC C4 C5 O5 HO5 1.5454 111.10 -93.06 110.47 0.9646 +IC O5 C4 *C5 H51 1.4305 111.10 119.95 108.87 1.1029 +IC O5 C4 *C5 H52 1.4305 111.10 -122.01 109.82 1.1021 +IC C2 O4 *C1 O1 1.5578 106.71 -122.01 110.02 1.3992 +IC O4 C1 O1 HO1 1.4302 110.02 65.19 106.88 0.9590 +IC C2 O4 *C1 H1 1.5578 106.71 118.66 107.16 1.1129 +IC C3 C1 *C2 H2 1.5355 102.15 115.71 109.19 1.1138 +IC C3 C1 *C2 O2 1.5355 102.15 -121.95 114.37 1.4285 +IC C1 C2 O2 HO2 1.5578 114.37 -171.75 108.32 0.9638 +IC C2 C4 *C3 O3 1.5355 101.91 -122.00 112.32 1.4206 +IC C2 C4 *C3 H3 1.5355 101.91 116.42 109.37 1.1143 +IC C4 C3 O3 HO3 1.5267 112.32 -53.24 107.21 0.9692 +IC C2 C4 *C3 H4 1.5355 101.91 -71.04 28.67 2.1783 + +RESI ALYF 0.00 ! alpha-Lyxofuranose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! H3 O3 H2 O2 +ATOM HO5 HCP1 0.42 ! | | +GROUP ! HO3 HO2 +ATOM C2 CC3151 0.14 ! +ATOM H2 HCA1 0.09 ! +ATOM O2 OC311 -0.65 ! +ATOM HO2 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H2 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 C5 C4 O4 +BOND C5 H51 C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4315 107.76 -22.45 106.42 1.5606 +IC O4 C1 C2 C3 1.4298 106.42 -6.06 102.41 1.5494 +IC C1 C2 C3 C4 1.5606 102.41 29.67 101.01 1.5315 +IC C3 O4 *C4 C5 1.5315 102.23 127.07 113.37 1.5469 +IC C3 O4 *C4 H4 1.5315 102.23 -114.55 106.16 1.1145 +IC O4 C4 C5 O5 1.4315 113.37 172.78 110.88 1.4279 +IC C4 C5 O5 HO5 1.5469 110.88 -89.23 111.11 0.9627 +IC O5 C4 *C5 H51 1.4279 110.88 120.67 109.96 1.1012 +IC O5 C4 *C5 H52 1.4279 110.88 -120.92 109.55 1.1021 +IC C2 O4 *C1 O1 1.5606 106.42 121.62 109.95 1.3992 +IC O4 C1 O1 HO1 1.4298 109.95 66.51 107.28 0.9594 +IC C2 O4 *C1 H1 1.5606 106.42 -119.08 107.39 1.1123 +IC C3 C1 *C2 H2 1.5494 102.41 115.35 109.45 1.1122 +IC C3 C1 *C2 O2 1.5494 102.41 -123.37 114.05 1.4282 +IC C1 C2 O2 HO2 1.5606 114.05 104.03 106.69 0.9675 +IC C2 C4 *C3 O3 1.5494 101.01 118.58 111.21 1.4279 +IC C2 C4 *C3 H3 1.5494 101.01 -119.18 112.30 1.1095 +IC C4 C3 O3 HO3 1.5315 111.21 -32.26 108.53 0.9635 +IC C2 C4 *C3 H4 1.5494 101.01 -68.34 28.96 2.1721 + +RESI BLYF 0.00 ! beta-Lyxofuranose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! H3 O3 H2 O2 +ATOM HO5 HCP1 0.42 ! | | +GROUP ! HO3 HO2 +ATOM C2 CC3151 0.14 ! +ATOM H2 HCA1 0.09 ! +ATOM O2 OC311 -0.65 ! +ATOM HO2 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H2 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 C5 C4 O4 +BOND C5 H51 C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4315 107.76 -22.45 106.42 1.5606 +IC O4 C1 C2 C3 1.4298 106.42 -6.06 102.41 1.5494 +IC C1 C2 C3 C4 1.5606 102.41 29.67 101.01 1.5315 +IC C3 O4 *C4 C5 1.5315 102.23 127.07 113.37 1.5469 +IC C3 O4 *C4 H4 1.5315 102.23 -114.55 106.16 1.1145 +IC O4 C4 C5 O5 1.4315 113.37 172.78 110.88 1.4279 +IC C4 C5 O5 HO5 1.5469 110.88 -89.23 111.11 0.9627 +IC O5 C4 *C5 H51 1.4279 110.88 120.67 109.96 1.1012 +IC O5 C4 *C5 H52 1.4279 110.88 -120.92 109.55 1.1021 +IC C2 O4 *C1 O1 1.5606 106.42 -121.62 109.95 1.3992 +IC O4 C1 O1 HO1 1.4298 109.95 66.51 107.28 0.9594 +IC C2 O4 *C1 H1 1.5606 106.42 119.08 107.39 1.1123 +IC C3 C1 *C2 H2 1.5494 102.41 115.35 109.45 1.1122 +IC C3 C1 *C2 O2 1.5494 102.41 -123.37 114.05 1.4282 +IC C1 C2 O2 HO2 1.5606 114.05 104.03 106.69 0.9675 +IC C2 C4 *C3 O3 1.5494 101.01 118.58 111.21 1.4279 +IC C2 C4 *C3 H3 1.5494 101.01 -119.18 112.30 1.1095 +IC C4 C3 O3 HO3 1.5315 111.21 -32.26 108.53 0.9635 +IC C2 C4 *C3 H4 1.5494 101.01 -68.34 28.96 2.1721 + + +RESI AXYF 0.00 ! alpha-Xylofuranose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! H3 O3 O2 H2 +ATOM HO5 HCP1 0.42 ! | | +GROUP ! HO3 HO2 +ATOM C2 CC3151 0.14 ! +ATOM H2 HCA1 0.09 ! +ATOM O2 OC311 -0.65 ! +ATOM HO2 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H2 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 C5 C4 O4 +BOND C5 H51 C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4368 109.21 7.17 106.92 1.5609 +IC O4 C1 C2 C3 1.4288 106.92 -29.31 100.61 1.5256 +IC C1 C2 C3 C4 1.5609 100.61 38.33 101.22 1.5366 +IC C3 O4 *C4 C5 1.5366 105.95 126.07 111.10 1.5466 +IC C3 O4 *C4 H4 1.5366 105.95 -115.62 106.41 1.1129 +IC O4 C4 C5 O5 1.4368 111.10 -170.12 111.17 1.4292 +IC C4 C5 O5 HO5 1.5466 111.17 -86.81 110.69 0.9637 +IC O5 C4 *C5 H51 1.4292 111.17 119.44 108.73 1.1031 +IC O5 C4 *C5 H52 1.4292 111.17 -122.76 110.12 1.1017 +IC C2 O4 *C1 O1 1.5609 106.92 123.12 110.19 1.4024 +IC O4 C1 O1 HO1 1.4288 110.19 60.16 106.38 0.9603 +IC C2 O4 *C1 H1 1.5609 106.92 -117.24 106.84 1.1130 +IC C3 C1 *C2 H2 1.5256 100.61 -119.80 111.22 1.1086 +IC C3 C1 *C2 O2 1.5256 100.61 116.99 113.84 1.4299 +IC C1 C2 O2 HO2 1.5609 113.84 25.15 106.11 0.9678 +IC C2 C4 *C3 O3 1.5256 101.22 116.82 111.32 1.4223 +IC C2 C4 *C3 H3 1.5256 101.22 -120.45 112.39 1.1104 +IC C4 C3 O3 HO3 1.5366 111.32 68.17 107.50 0.9664 +IC C2 C4 *C3 H4 1.5256 101.22 -77.82 29.09 2.1676 + +RESI BXYF 0.00 ! beta-Xylofuranose +GROUP +ATOM O4 OC3C51 -0.40 ! +ATOM C1 CC3152 0.34 ! +ATOM H1 HCA1 0.09 ! HO5--O5 +ATOM O1 OC311 -0.65 ! \ O4 +ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 +ATOM C4 CC3153 0.11 ! / \ / \ / +ATOM H4 HCA1 0.09 ! H52 C4 C1 +GROUP ! / \ / \ +ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 +ATOM H51 HCA2 0.09 ! C3----C2 +ATOM H52 HCA2 0.09 ! / \ / \ +ATOM O5 OC311 -0.65 ! H3 O3 O2 H2 +ATOM HO5 HCP1 0.42 ! | | +GROUP ! HO3 HO2 +ATOM C2 CC3151 0.14 ! +ATOM H2 HCA1 0.09 ! +ATOM O2 OC311 -0.65 ! +ATOM HO2 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +BOND O4 C1 C1 H1 C1 O1 O1 HO1 +BOND C1 C2 C2 H2 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 C5 C4 O4 +BOND C5 H51 C5 H52 C5 O5 O5 HO5 +! IC table; from minimized geometry* +IC C4 O4 C1 C2 1.4368 109.21 7.17 106.92 1.5609 +IC O4 C1 C2 C3 1.4288 106.92 -29.31 100.61 1.5256 +IC C1 C2 C3 C4 1.5609 100.61 38.33 101.22 1.5366 +IC C3 O4 *C4 C5 1.5366 105.95 126.07 111.10 1.5466 +IC C3 O4 *C4 H4 1.5366 105.95 -115.62 106.41 1.1129 +IC O4 C4 C5 O5 1.4368 111.10 -170.12 111.17 1.4292 +IC C4 C5 O5 HO5 1.5466 111.17 -86.81 110.69 0.9637 +IC O5 C4 *C5 H51 1.4292 111.17 119.44 108.73 1.1031 +IC O5 C4 *C5 H52 1.4292 111.17 -122.76 110.12 1.1017 +IC C2 O4 *C1 O1 1.5609 106.92 -123.12 110.19 1.4024 +IC O4 C1 O1 HO1 1.4288 110.19 60.16 106.38 0.9603 +IC C2 O4 *C1 H1 1.5609 106.92 117.24 106.84 1.1130 +IC C3 C1 *C2 H2 1.5256 100.61 -119.80 111.22 1.1086 +IC C3 C1 *C2 O2 1.5256 100.61 116.99 113.84 1.4299 +IC C1 C2 O2 HO2 1.5609 113.84 25.15 106.11 0.9678 +IC C2 C4 *C3 O3 1.5256 101.22 116.82 111.32 1.4223 +IC C2 C4 *C3 H3 1.5256 101.22 -120.45 112.39 1.1104 +IC C4 C3 O3 HO3 1.5366 111.32 68.17 107.50 0.9664 +IC C2 C4 *C3 H4 1.5256 101.22 -77.82 29.09 2.1676 + +!erh 3/19/08 +RESI AFRU 0.00 ! alpha-Fructofuranose +GROUP +ATOM O5 OC3C51 -0.40 ! +ATOM C2 CC3051 0.43 ! H61 H62 H11 H12 +ATOM O2 OC311 -0.65 ! \ / O5 \ / +ATOM HO2 HCP1 0.42 ! HO6-O6--C6 / \ C1--O1-HO1 +ATOM C5 CC3153 0.11 ! \ / \ / +ATOM H5 HCA1 0.09 ! C5 C2 +GROUP ! / \ / \ +ATOM C6 CC321 0.05 ! H5 \ / O2--HO2 +ATOM H61 HCA2 0.09 ! C4----C3 +ATOM H62 HCA2 0.09 ! / \ / \ +ATOM O6 OC311 -0.65 ! H4 O4 O3 H3 +ATOM HO6 HCP1 0.42 ! | | +GROUP ! HO4 HO3 +ATOM C1 CC321 0.05 ! +ATOM H11 HCA2 0.09 ! +ATOM H12 HCA2 0.09 ! +ATOM O1 OC311 -0.65 ! +ATOM HO1 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +GROUP ! +ATOM C4 CC3151 0.14 ! +ATOM H4 HCA1 0.09 ! +ATOM O4 OC311 -0.65 ! +ATOM HO4 HCP1 0.42 ! +BOND O5 C2 C2 C1 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 O4 O4 HO4 +BOND C4 C5 C5 H5 C5 C6 C5 O5 +BOND C6 H61 C6 H62 C6 O6 O6 HO6 +BOND C1 H11 C1 H12 C1 O1 O1 HO1 +! IC table; from minimized geometry* +IC C5 O5 C2 C3 1.4395 110.18 -3.87 105.48 1.5648 +IC O5 C2 C3 C4 1.4336 105.48 -22.42 101.84 1.5306 +IC C2 C3 C4 C5 1.5648 101.84 38.32 100.70 1.5279 +IC C4 O5 *C5 C6 1.5279 103.59 125.05 112.69 1.5464 +IC C4 O5 *C5 H5 1.5279 103.59 -115.88 106.71 1.1148 +IC O5 C5 C6 O6 1.4395 112.69 61.06 111.04 1.4266 +IC C5 C6 O6 HO6 1.5464 111.04 -54.34 109.23 0.9640 +IC O6 C5 *C6 H61 1.4266 111.04 120.13 109.35 1.1026 +IC O6 C5 *C6 H62 1.4266 111.04 -121.07 109.82 1.1014 +IC C3 O5 *C2 O2 1.5648 105.48 118.28 109.92 1.4008 +IC O5 C2 O2 HO2 1.4336 109.92 74.40 106.34 0.9587 +IC C4 C2 *C3 H3 1.5306 101.84 113.46 108.58 1.1157 +IC C4 C2 *C3 O3 1.5306 101.84 -124.07 116.26 1.4342 +IC C2 C3 O3 HO3 1.5648 116.26 -110.77 108.92 0.9651 +IC C3 C5 *C4 O4 1.5306 100.70 -121.44 112.56 1.4204 +IC C3 C5 *C4 H4 1.5306 100.70 116.39 109.75 1.1135 +IC C5 C4 O4 HO4 1.5279 112.56 -173.27 109.31 0.9636 +IC C3 C5 *C4 H5 1.5306 100.70 -71.96 28.83 2.1752 +IC C5 O5 C2 C1 1.4395 110.18 -125.10 106.36 1.5716 +IC O5 C2 C1 H11 1.4336 106.36 64.27 108.72 1.1000 +IC O5 C2 C1 H12 1.4336 106.36 -52.00 108.02 1.1012 +IC O5 C2 C1 O1 1.4336 106.36 -172.81 115.31 1.4354 +IC C2 C1 O1 HO1 1.5716 115.31 -62.37 108.51 0.9672 +IC O1 C2 *C1 H11 1.4354 115.31 -122.91 108.72 1.1000 +IC O1 C2 *C1 H12 1.4354 115.31 120.81 108.02 1.1012 + + +RESI BFRU 0.00 ! beta-Fructofuranose +GROUP +ATOM O5 OC3C51 -0.40 ! +ATOM C2 CC3051 0.43 ! H61 H62 H11 H12 +ATOM O2 OC311 -0.65 ! \ / O5 \ / +ATOM HO2 HCP1 0.42 ! HO6-O6--C6 / \ C1--O1-HO1 +ATOM C5 CC3153 0.11 ! \ / \ / +ATOM H5 HCA1 0.09 ! C5 C2 +GROUP ! / \ / \ +ATOM C6 CC321 0.05 ! H5 \ / O2--HO2 +ATOM H61 HCA2 0.09 ! C4----C3 +ATOM H62 HCA2 0.09 ! / \ / \ +ATOM O6 OC311 -0.65 ! H4 O4 O3 H3 +ATOM HO6 HCP1 0.42 ! | | +GROUP ! HO4 HO3 +ATOM C1 CC321 0.05 ! +ATOM H11 HCA2 0.09 ! +ATOM H12 HCA2 0.09 ! +ATOM O1 OC311 -0.65 ! +ATOM HO1 HCP1 0.42 ! +GROUP ! +ATOM C3 CC3151 0.14 ! +ATOM H3 HCA1 0.09 ! +ATOM O3 OC311 -0.65 ! +ATOM HO3 HCP1 0.42 ! +GROUP ! +ATOM C4 CC3151 0.14 ! +ATOM H4 HCA1 0.09 ! +ATOM O4 OC311 -0.65 ! +ATOM HO4 HCP1 0.42 ! +BOND O5 C2 C2 C1 C2 O2 O2 HO2 +BOND C2 C3 C3 H3 C3 O3 O3 HO3 +BOND C3 C4 C4 H4 C4 O4 O4 HO4 +BOND C4 C5 C5 H5 C5 C6 C5 O5 +BOND C6 H61 C6 H62 C6 O6 O6 HO6 +BOND C1 H11 C1 H12 C1 O1 O1 HO1 +! IC table; from minimized geometry* +IC C5 O5 C2 C3 1.4445 110.17 24.54 103.90 1.5535 +IC O5 C2 C3 C4 1.4287 103.90 -39.46 100.37 1.5308 +IC C2 C3 C4 C5 1.5535 100.37 38.82 101.99 1.5367 +IC C4 O5 *C5 C6 1.5367 106.18 125.52 112.09 1.5470 +IC C4 O5 *C5 H5 1.5367 106.18 -116.60 106.00 1.1142 +IC O5 C5 C6 O6 1.4445 112.09 59.25 111.08 1.4266 +IC C5 C6 O6 HO6 1.5470 111.08 -58.47 108.57 0.9643 +IC O6 C5 *C6 H61 1.4266 111.08 120.33 109.39 1.1023 +IC O6 C5 *C6 H62 1.4266 111.08 -120.82 109.55 1.1021 +IC C3 O5 *C2 O2 1.5535 103.90 -118.22 109.18 1.4035 +IC O5 C2 O2 HO2 1.4287 109.18 159.12 104.91 0.9617 +IC C4 C2 *C3 H3 1.5308 100.37 114.40 108.58 1.1131 +IC C4 C2 *C3 O3 1.5308 100.37 -122.50 115.94 1.4351 +IC C2 C3 O3 HO3 1.5535 115.94 -76.65 108.79 0.9673 +IC C3 C5 *C4 O4 1.5308 101.99 -122.06 112.87 1.4204 +IC C3 C5 *C4 H4 1.5308 101.99 116.11 109.34 1.1142 +IC C5 C4 O4 HO4 1.5367 112.87 -177.81 108.59 0.9641 +IC C3 C5 *C4 H5 1.5308 101.99 -88.31 28.76 2.1807 +IC C5 O5 C2 C1 1.4445 110.17 145.62 109.90 1.5622 +IC O5 C2 C1 H11 1.4287 109.90 62.33 108.75 1.1018 +IC O5 C2 C1 H12 1.4287 109.90 -54.09 107.90 1.1015 +IC O5 C2 C1 O1 1.4287 109.90 -174.69 113.93 1.4392 +IC C2 C1 O1 HO1 1.5622 113.93 -99.33 109.99 0.9653 +IC O1 C2 *C1 H11 1.4392 113.93 -122.98 108.75 1.1018 +IC O1 C2 *C1 H12 1.4392 113.93 120.60 107.90 1.1015 + + +!! PATCHES for the disaccharides !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +! diaxial 1<->1 linkage use for alpha,alpha(1<->1) trehalose +! crystals used for TREHAL03, YOXFOG, YOXFUM +PRES 11aa 0.22 ! axial to C1 and axial to C1' 1<->1 +dele atom 1HO1 +dele atom 2O1 +dele atom 2HO1 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O1 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C1 1.4759 106.06 103.46 121.25 1.4128 +IC 1C1 1O1 2C1 2O5 1.3408 121.25 103.54 107.68 1.4504 +IC 1O1 2C1 2O5 2C5 1.4128 107.68 64.56 108.29 1.4499 +IC 2O5 1O1 *2C1 2H1 1.4504 107.68 -109.80 112.98 1.0897 + +!axial-equatorial 1<->1 linkage for alpha,beta(1<->1) trehalose +! crystal used for TIQDUS +PRES 11ab 0.22 ! axial to C1 and equat to C1' 1<->1 +dele atom 1HO1 +dele atom 2O1 +dele atom 2HO1 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O1 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C1 1.4879 109.36 121.75 114.93 1.3543 +IC 1C1 1O1 2C1 2O5 1.4072 114.93 51.80 105.04 1.4974 +IC 1O1 2C1 2O5 2C5 1.3543 105.04 167.51 110.75 1.4328 +IC 2O5 1O1 *2C1 2H1 1.4974 105.04 111.19 99.50 1.1284 + +! equatorial-equatorial 1<->1 linkage for beta,beta (1<->) trehalose +! crystal disaccharide used for WACHOX +PRES 11bb 0.22 ! equat to C1 and equat to C1' 1<->1 +dele atom 1HO1 +dele atom 2O1 +dele atom 2HO1 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O1 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C1 1.4568 111.54 -56.58 115.54 1.3686 +IC 1C1 1O1 2C1 2O5 1.3693 115.54 -79.64 103.31 1.4023 +IC 1O1 2C1 2O5 2C5 1.3686 103.31 172.18 110.20 1.4519 +IC 2O5 1O1 *2C1 2H1 1.4023 103.31 127.53 109.38 1.0973 + +! axial-axial 1->2 linkage +! use for FABYOW axial mannopyranose +PRES 12aa 0.02 ! (i)1->2(i-1) axial at C1 and axial at C2 +dele atom 1HO2 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C2 CC3161 0.09 ! +ATOM 1O2 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O2 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C1 1C2 1O2 2C1 1.4748 111.74 -132.81 112.92 1.4036 ! psi +IC 1C2 1O2 2C1 2O5 1.4675 112.92 47.16 109.48 1.4290 ! phi +IC 2O5 1O2 *2C1 2C2 1.4290 109.48 124.60 110.70 1.5068 +IC 2O5 1O2 *2C1 2H1 1.4290 109.48 -116.61 107.55 1.1057 + +! axial-equatorial 1->2 linkage +! use for RESMOR alpha mannose (1->2) beta glucose +PRES 12ab 0.02 ! (i)1->2(i-1) axial at C1 and equatorial at C2 +dele atom 1HO2 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C2 CC3161 0.09 ! +ATOM 1O2 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O2 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C1 1C2 1O2 2C1 1.5772 113.82 115.32 117.71 1.4039 ! psi +IC 1C2 1O2 2C1 2O5 1.4740 117.71 86.93 109.52 1.3790 ! phi +IC 2O5 1O2 *2C1 2C2 1.3790 109.52 124.61 110.68 1.5068 +IC 2O5 1O2 *2C1 2H1 1.3790 109.52 -116.62 107.54 1.1057 + +! equatorial-axial 1->2 linkage +PRES 12ba 0.02 ! (i)1->2(i-1) equatorial at C1 and axial at C2 +dele atom 1HO2 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C2 CC3161 0.09 ! +ATOM 1O2 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O2 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C1 1C2 1O2 2C1 1.4742 111.77 -132.78 118.52 1.3902 ! psi +IC 1C2 1O2 2C1 2O5 1.5137 118.52 -168.07 108.63 1.4500 ! phi +IC 2O5 1O2 *2C1 2C2 1.4500 108.63 -122.09 110.89 1.5316 +IC 2O5 1O2 *2C1 2H1 1.4500 108.63 121.92 111.32 1.0837 + +! equatorial-equatorial 1->2 linkage +PRES 12bb 0.02 ! (i)1->2(i-1) equatorial at C1 and equatorial at C2 +dele atom 1HO2 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C2 CC3161 0.09 ! +ATOM 1O2 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O2 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C1 1C2 1O2 2C1 1.5351 110.95 117.14 118.52 1.3902 ! psi +IC 1C2 1O2 2C1 2O5 1.5137 118.52 -168.07 108.63 1.4500 ! phi +IC 2O5 1O2 *2C1 2C2 1.4500 108.63 -122.09 110.89 1.5316 +IC 2O5 1O2 *2C1 2H1 1.4500 108.63 121.92 111.32 1.0837 + +! axial-axial 1->3 linkage +PRES 13aa 0.02 ! (i)1->3(i-1) axial at C1 and axial at C3 +dele atom 1HO3 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C3 CC3161 0.09 ! +ATOM 1O3 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O3 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C2 1C3 1O3 2C1 1.5128 108.83 113.29 116.91 1.4039 ! psi +IC 1C3 1O3 2C1 2O5 1.5110 116.91 65.46 109.52 1.4630 ! phi +IC 2O5 1O3 *2C1 2C2 1.4630 109.52 124.61 110.68 1.5068 +IC 2O5 1O3 *2C1 2H1 1.4630 109.52 -116.62 107.54 1.1057 + +!axial-equatorial 1->3 linkage +! nigerose MOGLPR +PRES 13ab 0.02 ! (i)1->3(i-1) axial at C1 and equatorial at C3 +dele atom 1HO3 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C3 CC3161 0.09 ! +ATOM 1O3 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O3 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C2 1C3 1O3 2C1 1.5353 112.07 -141.32 116.91 1.4039 ! psi +IC 1C3 1O3 2C1 2O5 1.5110 116.91 65.46 109.52 1.4630 ! phi +IC 2O5 1O3 *2C1 2C2 1.4630 109.52 124.61 110.68 1.5068 +IC 2O5 1O3 *2C1 2H1 1.4630 109.52 -116.62 107.54 1.1057 + +!equatorial-axial 1->3 linkage +PRES 13ba 0.02 ! (i)1->3(i-1) equatorial at C1 and axial at C3 +dele atom 1HO3 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C3 CC3161 0.09 ! +ATOM 1O3 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O3 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C2 1C3 1O3 2C1 1.4976 117.50 -131.68 120.58 1.3902 ! psi +IC 1C3 1O3 2C1 2O5 1.4319 120.58 -100.16 108.63 1.4470 ! phi +IC 2O5 1O3 *2C1 2C2 1.4470 108.63 -122.09 110.89 1.5316 +IC 2O5 1O3 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 + +! equatorial (1->3) linkage +! LAMBIO3 beta glucose (1->3) beta glucose +PRES 13bb 0.02 ! (i)1->3(i-1) equatorial at C1 and equatorial at C3 +dele atom 1HO3 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C3 CC3161 0.09 ! +ATOM 1O3 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O3 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C2 1C3 1O3 2C1 1.5129 108.83 -131.68 123.77 1.3902 ! psi +IC 1C3 1O3 2C1 2O5 1.4801 123.77 -130.16 108.63 1.4780 ! phi +IC 2O5 1O3 *2C1 2C2 1.4780 108.63 -122.09 110.89 1.5316 +IC 2O5 1O3 *2C1 2H1 1.4780 108.63 121.92 111.32 1.0837 + +! axial-axial 1->4 linkage +! use when both units are galactose +! CITSIH10 +PRES 14aa 0.02 ! (i)1->4(i-1) axial at C1 and axial at C4 +dele atom 1HO4 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C4 CC3161 0.09 ! +ATOM 1O4 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O4 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C3 1C4 1O4 2C1 1.5075 110.40 -86.29 119.44 1.4036 ! psi +IC 1C4 1O4 2C1 2O5 1.4716 119.44 133.57 109.48 1.4490 ! phi +IC 2O5 1O4 *2C1 2C2 1.4490 109.48 124.57 110.72 1.5065 +IC 2O5 1O4 *2C1 2H1 1.4490 109.48 -116.61 107.55 1.1057 + + +! axial-equatorial 1->4 linkage +! use for MALTOS11 +PRES 14ab 0.02 ! (i)1->4(i-1) axial at C1 and equatorial at C4 +dele atom 1HO4 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C4 CC3161 0.09 ! +ATOM 1O4 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O4 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C3 1C4 1O4 2C1 1.5010 117.73 72.71 118.66 1.4036 ! psi +IC 1C4 1O4 2C1 2O5 1.4919 118.66 48.64 109.48 1.4570 ! phi +IC 2O5 1O4 *2C1 2C2 1.4570 109.48 124.57 110.72 1.5065 +IC 2O5 1O4 *2C1 2H1 1.4570 109.48 -116.61 107.55 1.1057 + +! equatorial-axial 1->4 linkage +PRES 14ba 0.02 ! (i)1->4(i-1) equatorial at C1 and axial at C4 +dele atom 1HO4 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C4 CC3161 0.09 ! +ATOM 1O4 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O4 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C3 1C4 1O4 2C1 1.5071 110.40 -86.30 121.00 1.3902 ! psi +IC 1C4 1O4 2C1 2O5 1.4560 121.00 -130.97 108.63 1.4470 ! phi +IC 2O5 1O4 *2C1 2C2 1.4470 108.63 -122.09 110.89 1.5316 +IC 2O5 1O4 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 + +! equatorial-equatorial 1->4 linkage +! LACTOS03, EYOCUQ01, CELLOB01 +PRES 14bb 0.02 ! (i)1->4(i-1) equatorial at C1 and equatorial at C4 +dele atom 1HO4 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C4 CC3161 0.09 ! +ATOM 1O4 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O4 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C3 1C4 1O4 2C1 1.5009 110.76 81.86 121.00 1.3902 ! psi +IC 1C4 1O4 2C1 2O5 1.4560 121.00 -130.97 108.63 1.4470 ! phi +IC 2O5 1O4 *2C1 2C2 1.4470 108.63 -122.09 110.89 1.5316 +IC 2O5 1O4 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 + +! axial-equatorial 1->6 linkage +! MELBM01 +! galactose and glucose +! alpha,beta mellibiose hydrate +PRES 16ab -0.07 ! (i)1->6(i-1) axial at C1 and equatorial at C6 +dele atom 1HO6 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C6 CC321 0.00 ! +ATOM 1O6 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O6 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C5 1C6 1O6 2C1 1.5266 104.41 178.98 111.56 1.4036 ! PSI +IC 1C6 1O6 2C1 2O5 1.4492 111.56 71.24 109.48 1.4270 ! PHI +IC 2O5 1O6 *2C1 2C2 1.4270 109.48 124.57 110.72 1.5065 +IC 2O5 1O6 *2C1 2H1 1.4270 109.48 -116.57 107.58 1.1054 +!IC 1O6 2C1 2O5 2C5 1.4036 109.48 66.50 112.10 1.4061 +!IC 1O6 2C1 2C2 2C3 1.4036 110.72 -67.90 109.19 1.5200 + +! equatorial-equatorial 1->6 linkage +! GENTBSO1 +PRES 16bb -0.07 ! (i)1->6(i-1) equatorial at C1 and equatorial at C6 +dele atom 1HO6 +dele atom 2HO1 +dele atom 2O1 +ATOM 1C6 CC321 0.00 ! +ATOM 1O6 OC301 -0.36 ! +ATOM 2C1 CC3162 0.29 ! +BOND 1O6 2C1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C5 1C6 1O6 2C1 1.5616 105.37 172.71 113.93 1.3902 ! PSI +IC 1C6 1O6 2C1 2O5 1.4311 113.93 -63.49 108.63 1.4110 ! PHI +IC 2O5 1O6 *2C1 2C2 1.4110 108.63 -122.09 110.89 1.5316 +IC 2O5 1O6 *2C1 2H1 1.4110 108.63 121.92 111.32 1.0837 +IC 1O6 2C1 2O5 2C5 1.3902 108.63 176.53 113.95 1.4709 +IC 1O6 2C1 2C2 2C3 1.3902 110.89 178.57 113.29 1.4987 + +!!!!!!!!!!!!!!!!!!! +! O-alkyl patches ! +!!!!!!!!!!!!!!!!!!! +PRES OMEA 0.11 ! og adding axial O-methyl to C1 on pyranose +dele atom HO1 +ATOM C1 CC3162 0.29 ! +ATOM O1 OC301 -0.36 ! +ATOM CM CC331 -0.09 ! +ATOM HM1 HCA3 0.09 ! +ATOM HM2 HCA3 0.09 ! +ATOM HM3 HCA3 0.09 ! +BOND O1 CM +BOND CM HM1 CM HM2 CM HM3 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O5 C1 O1 CM 1.4477 109.89 66.08 108.74 1.4244 +IC C1 O1 CM HM1 1.4355 108.74 59.11 111.44 1.0883 +IC HM1 O1 *CM HM2 1.0883 111.44 119.69 113.64 1.0586 +IC HM3 O1 *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 + +PRES OMEB 0.11 ! og add equatorial O-methyl to C1 on pyranose +dele atom HO1 +ATOM C1 CC3162 0.29 ! +ATOM O1 OC301 -0.36 ! +ATOM CM CC331 -0.09 ! +ATOM HM1 HCA3 0.09 ! +ATOM HM2 HCA3 0.09 ! +ATOM HM3 HCA3 0.09 ! +BOND O1 CM +BOND CM HM1 CM HM2 CM HM3 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O5 C1 O1 CM 1.4138 114.30 -66.36 108.55 1.4077 +IC C1 O1 CM HM1 1.4353 108.55 41.11 109.39 1.0734 +IC HM1 O1 *CM HM2 1.0734 109.39 129.90 119.45 1.0441 +IC HM3 O1 *CM HM2 1.1148 107.24 -121.74 119.45 1.0441 + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! O-alkyl patches for furanose ! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +PRES OMEF 0.20 ! erh adding an O-methyl to C1 on THF +dele atom H1A +ATOM C1 CC312C 0.29 ! +ATOM H1B HCA1C2 0.09 ! +ATOM OM OC301 -0.36 ! +ATOM CM CC331 -0.09 ! +ATOM HM1 HCA3 0.09 ! +ATOM HM2 HCA3 0.09 ! +ATOM HM3 HCA3 0.09 ! +BOND C1 OM OM CM +BOND CM HM1 CM HM2 CM HM3 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O1 C1 OM CM 1.4477 109.89 66.08 108.74 1.4244 +IC C1 OM CM HM1 1.4355 108.74 59.11 111.44 1.0883 +IC HM1 OM *CM HM2 1.0883 111.44 119.69 113.64 1.0586 +IC HM3 OM *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 + + +PRES FOMEA 0.11 ! erh adding alpha O-methyl to C1 on aldopentose +dele atom HO1 +ATOM C1 CC3152 0.29 ! +ATOM O1 OC301 -0.36 ! +ATOM CM CC331 -0.09 ! +ATOM HM1 HCA3 0.09 ! +ATOM HM2 HCA3 0.09 ! +ATOM HM3 HCA3 0.09 ! +BOND O1 CM +BOND CM HM1 CM HM2 CM HM3 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O4 C1 O1 CM 1.4477 109.89 66.08 108.74 1.4244 +IC C1 O1 CM HM1 1.4355 108.74 59.11 111.44 1.0883 +IC HM1 O1 *CM HM2 1.0883 111.44 119.69 113.64 1.0586 +IC HM3 O1 *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 + +PRES FOMEB 0.11 ! erh add beta O-methyl to C1 on aldopentose +dele atom HO1 +ATOM C1 CC3152 0.29 ! +ATOM O1 OC301 -0.36 ! +ATOM CM CC331 -0.09 ! +ATOM HM1 HCA3 0.09 ! +ATOM HM2 HCA3 0.09 ! +ATOM HM3 HCA3 0.09 ! +BOND O1 CM +BOND CM HM1 CM HM2 CM HM3 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O4 C1 O1 CM 1.4138 114.30 -66.36 108.55 1.4077 +IC C1 O1 CM HM1 1.4353 108.55 41.11 109.39 1.0734 +IC HM1 O1 *CM HM2 1.0734 109.39 129.90 119.45 1.0441 +IC HM3 O1 *CM HM2 1.1148 107.24 -121.74 119.45 1.0441 + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!!PATCHES for the pyranose-furanose mixed di/polysaccharides !! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +PRES SUCR 0.00 ! pram; make sucrose, apply to AGLC,BFRU +dele atom 1HO1 +dele atom 2O2 +dele atom 2HO2 +GROU +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C2 CC3051 0.38 ! +ATOM 1H1 HCA1 0.09 ! +ATOM 1C5 CC3163 0.11 ! +ATOM 1H5 HCA1 0.09 ! +ATOM 1O5 OC3C61 -0.40 ! +ATOM 2O5 OC3C51 -0.40 ! +ATOM 2C5 CC3153 0.11 ! +ATOM 2H5 HCA1 0.09 ! +BOND 1O1 2C2 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C2 1.4300 108.97 106.13 115.17 1.4632 +IC 1C1 1O1 2C2 2O5 1.4159 115.17 -47.60 114.57 1.3880 +IC 1O1 2C2 2O5 2C5 1.4632 114.57 -100.55 109.86 1.4233 +IC 2O5 1O1 *2C2 2C1 1.3880 114.57 121.04 106.87 1.5052 + +PRES LCTL 0.02 ! pram; make lactulose, apply to BGAL,BFRU +dele atom 1HO1 +dele atom 2O4 +dele atom 2HO4 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC303 -0.36 ! +ATOM 2C4 CC3151 0.09 ! +BOND 1O1 2C4 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C4 1.4515 114.15 -92.26 115.45 1.4008 +IC 1C1 1O1 2C4 2C5 1.4006 115.45 176.86 109.78 1.5389 +IC 1O1 2C4 2C5 2O5 1.4008 109.78 -135.17 108.07 1.4194 +IC 2C5 1O1 *2C4 2H4 1.5389 109.78 128.08 113.16 1.1120 + +PRES MELZ 0.33 ! pram; make melezitose, apply to AGLC,BFRU,AGLC +dele atom 1HO1 +dele atom 2O2 +dele atom 2HO2 +dele atom 3HO1 +dele atom 2O3 +dele atom 2HO3 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C2 CC3051 0.38 ! +ATOM 3C1 CC3162 0.29 ! +ATOM 3O1 OC303 -0.36 ! +ATOM 2C3 CC3151 0.09 ! +BOND 1O1 2C2 3O1 2C3 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C2 1.4864 115.30 91.81 110.86 1.4247 +IC 1C1 1O1 2C2 2O5 1.3862 110.86 -33.24 115.81 1.4155 +IC 1O1 2C2 2O5 2C5 1.4247 115.81 -114.00 113.57 1.4046 +IC 2O5 1O1 *2C2 2C1 1.4155 115.81 122.86 110.13 1.5127 +IC 3O5 3C1 3O1 2C3 1.4242 109.54 96.75 115.32 1.4214 +IC 3C1 3O1 2C3 2C2 1.3627 115.32 -102.67 124.93 1.5043 +IC 3O1 2C3 2C4 2C5 1.4214 104.97 169.79 101.69 1.5772 +IC 2C4 3O1 *2C3 2H3 1.5070 104.97 -120.20 108.70 1.1059 + +PRES RAFF 0.24 ! pram; make raffinose, apply to AGLC,BFRU,AGAL +dele atom 1HO1 +dele atom 1O6 +dele atom 1HO6 +dele atom 2O2 +dele atom 2HO2 +dele atom 3HO1 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C2 CC3051 0.38 ! +ATOM 1C6 CC321 0.00 ! +ATOM 3O1 OC301 -0.36 ! +ATOM 3C1 CC3162 0.29 ! +BOND 1O1 2C2 3O1 1C6 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C2 1.4330 109.61 95.81 116.11 1.4566 +IC 1C1 1O1 2C2 2O5 1.4462 116.11 -7.56 118.83 1.4392 +IC 1O1 2C2 2O5 2C5 1.4566 118.83 -122.51 107.48 1.4250 +IC 2O5 1O1 *2C2 2C1 1.4392 118.83 114.24 111.93 1.5251 +IC 3O1 1H62 *1C6 1H61 1.4658 106.63 -109.22 114.93 1.0580 +IC 3O1 1C5 *1C6 1H62 1.4658 110.09 -115.22 106.51 1.1198 +IC 1C4 1C5 1C6 3O1 1.5349 110.61 64.23 110.09 1.4658 +IC 1C5 1C6 3O1 3C1 1.5047 110.09 -175.22 104.45 1.4109 +IC 1C6 3O1 3C1 3O5 1.4658 104.45 63.16 116.89 1.4028 +IC 3O5 3O1 *3C1 3C2 1.4028 116.89 119.18 104.50 1.5720 +IC 3O5 3O1 *3C1 3H1 1.4028 116.89 -127.41 115.53 1.1554 +IC 3O1 3C1 3O5 3C5 1.4109 116.89 52.69 110.57 1.4526 +IC 3O1 3C1 3C2 3C3 1.4109 104.50 -59.33 109.43 1.4788 + +PRES KES 0.33 ! pram; make Kestose, apply to AGLC,BFRU,BFRU +dele atom 1HO1 +dele atom 2O2 +dele atom 2HO2 +dele atom 2HO1 +dele atom 3O2 +dele atom 3HO2 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C2 CC3051 0.38 ! +ATOM 2C1 CC321 0.00 ! +ATOM 2O1 OC301 -0.36 ! +ATOM 3C2 CC3051 0.38 ! +BOND 1O1 2C2 2O1 3C2 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C2 1.4008 113.50 51.54 123.30 1.4618 +IC 1C1 1O1 2C2 2O5 1.4074 123.30 -54.14 116.69 1.4213 +IC 1O1 2C2 2O5 2C5 1.4618 116.69 -109.67 107.68 1.4768 +IC 2O5 1O1 *2C2 2C1 1.4213 116.69 130.90 107.46 1.4777 +IC 2O5 2C2 2C1 2O1 1.4213 115.04 -169.03 107.87 1.4427 +IC 2C2 2C1 2O1 3C2 1.4777 107.87 179.88 117.21 1.4349 +IC 2C1 2O1 3C2 3O5 1.4427 117.21 -39.67 121.12 1.4697 +IC 3O5 2O1 *3C2 3C1 1.4697 121.12 128.11 106.14 1.5693 + +PRES 6KES 0.33 ! pram; make 6-Kestose, apply to AGLC,BFRU,BFRU +dele atom 1HO1 +dele atom 2O2 +dele atom 2HO2 +dele atom 2HO6 +dele atom 3O2 +dele atom 3HO2 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C2 CC3051 0.38 ! +ATOM 2C6 CC321 0.00 ! +ATOM 2O6 OC301 -0.36 ! +ATOM 3C2 CC3051 0.38 ! +BOND 1O1 2C2 2O6 3C2 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C2 1.4445 117.22 61.40 115.79 1.4090 +IC 1C1 1O1 2C2 2O5 1.3966 115.79 -64.84 114.77 1.4404 +IC 1O1 2C2 2O5 2C5 1.4090 114.77 -124.86 109.61 1.4501 +IC 2O5 1O1 *2C2 2C1 1.4404 114.77 117.26 113.37 1.4838 +IC 2O5 2C5 2C6 2O6 1.4501 109.89 62.56 105.75 1.3648 +IC 2C5 2C6 2O6 3C2 1.5298 105.75 153.21 114.75 1.3764 +IC 2C6 2O6 3C2 3O5 1.3648 114.75 -57.88 109.92 1.4329 +IC 3O5 2O6 *3C2 3C1 1.4329 109.92 120.58 116.21 1.5692 + +PRES IMAL -0.07 ! pram; make isomaltulose, apply to AGLC,BFRU +dele atom 1HO1 +dele atom 2O6 +dele atom 2HO6 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC301 -0.36 ! +ATOM 2C6 CC321 0.00 ! +BOND 1O1 2C6 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C6 1.4274 113.06 68.37 118.23 1.4620 +IC 1C1 1O1 2C6 2C5 1.3693 118.23 161.18 106.41 1.459 +IC 1O1 2C6 2C5 2O5 1.4620 106.41 -63.39 106.10 1.4004 +IC 1O1 2C5 *2C6 2H61 1.4620 106.41 120.34 105.02 1.1560 +IC 1O1 2C5 *2C6 2H62 1.4620 106.41 -121.07 110.94 1.1468 + +PRES PLAN 0.24 ! pram; make PLANTE, apply to AGLC,BFRU,AGAL +dele atom 1HO1 +dele atom 2O2 +dele atom 2HO2 +dele atom 2O6 +dele atom 2HO6 +dele atom 3HO1 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C2 CC3051 0.38 ! +ATOM 2C6 CC321 0.00 ! +ATOM 3O1 OC301 -0.36 ! +ATOM 3C1 CC3162 0.29 ! +BOND 1O1 2C2 2C6 3O1 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C2 1.3822 114.36 80.45 120.43 1.4309 +IC 1C1 1O1 2C2 2O5 1.4567 120.43 5.53 119.11 1.4042 +IC 1O1 2C2 2O5 2C5 1.4309 119.11 -113.52 105.95 1.4748 +IC 2O5 1O1 *2C2 2C1 1.4042 119.11 108.56 105.90 1.5178 +IC 3O5 3C1 3O1 2C6 1.4274 111.54 61.62 112.57 1.4221 +IC 3C1 3O1 2C6 2C5 1.4012 112.57 176.39 106.00 1.5319 +IC 3O1 2C6 2C5 2O5 1.4221 106.00 45.34 112.96 1.4748 +IC 2O5 2C6 *2C5 2C4 1.4748 112.96 124.92 112.86 1.5581 +IC 3O1 2C5 *2C6 2H61 1.4221 106.00 -118.01 104.37 1.1089 +IC 3O1 2C5 *2C6 2H62 1.4221 106.00 126.30 110.67 1.0701 + +PRES PEKH 0.35 ! pram; make nystose, apply to AGLC,BFRU,BFRU,BFRU +dele atom 1HO1 +dele atom 2O2 +dele atom 2HO2 +dele atom 2HO1 +dele atom 3O2 +dele atom 3HO2 +dele atom 3HO1 +dele atom 4O2 +dele atom 4HO2 +ATOM 1C1 CC3162 0.29 ! +ATOM 1O1 OC302 -0.36 ! +ATOM 2C2 CC3051 0.38 ! +ATOM 2C1 CC321 0.00 ! +ATOM 2O1 OC301 -0.36 ! +ATOM 3C2 CC3051 0.38 ! +ATOM 3C1 CC321 0.00 ! +ATOM 3O1 OC301 -0.36 ! +ATOM 4C2 CC3051 0.38 ! +BOND 1O1 2C2 2O1 3C2 3O1 4C2 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O5 1C1 1O1 2C2 1.4165 109.15 106.82 122.56 1.4247 +IC 1C1 1O1 2C2 2O5 1.4014 122.56 -34.45 110.08 1.4075 +IC 1O1 2C2 2O5 2C5 1.4247 110.08 -98.88 111.59 1.4556 +IC 2O5 1O1 *2C2 2C1 1.4075 110.08 118.32 105.91 1.4725 +IC 2O5 2C2 2C1 2O1 1.4075 109.54 -83.81 110.44 1.4230 +IC 2C2 2C1 2O1 3C2 1.4725 110.44 -118.43 114.35 1.4027 +IC 2C1 2O1 3C2 3O5 1.4230 114.35 60.09 106.32 1.3911 +IC 3O5 2O1 *3C2 3C1 1.3911 106.32 111.99 105.47 1.4987 +IC 3O5 3C2 3C1 3O1 1.3911 105.74 176.59 108.46 1.4315 +IC 3C2 3C1 3O1 4C2 1.4987 108.46 -155.94 114.02 1.3926 +IC 3C1 3O1 4C2 4O5 1.4315 114.02 -48.90 115.91 1.3891 +IC 4O5 3O1 *4C2 4C1 1.3891 115.91 127.06 108.05 1.5197 + +PRES AR15 0.04 ! pram; make 1->5 arabinose disac, apply to AARB,AARB +dele atom 1HO1 ! angl and dihe params associated in this linkage have not been explicitly validated +dele atom 2O5 ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides +dele atom 2HO5 +dele atom 2HO1 +ATOM 1C1 CC3152 0.29 ! +ATOM 1O1 OC301 -0.36 ! +ATOM 2C5 CC321 0.00 ! +ATOM 2C1 CC3152 0.29 ! +ATOM 2O1 OC301 -0.36 ! +ATOM 2CM CC331 -0.09 ! +ATOM 2HM1 HCA3 0.09 ! +ATOM 2HM2 HCA3 0.09 ! +ATOM 2HM3 HCA3 0.09 ! +BOND 2O1 2CM +BOND 2CM 2HM1 2CM 2HM2 2CM 2HM3 +BOND 1O1 2C5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O4 1C1 1O1 2C5 1.4560 110.35 75.44 112.98 1.4384 +IC 1C1 1O1 2C5 2C4 1.3759 112.98 148.61 111.00 1.4291 +IC 1O1 2C5 2C4 2O4 1.4384 111.00 -56.56 107.21 1.4617 +IC 1O1 2C4 *2C5 2H51 1.4384 111.00 113.48 107.52 1.1042 +IC 1O1 2C4 *2C5 2H52 1.4384 111.00 -131.84 115.17 1.1078 +IC 2O4 2C1 2O1 2CM 1.3550 111.42 63.88 112.58 1.4052 +IC 2C1 2O1 2CM 2HM1 1.4614 112.58 56.64 111.38 1.1703 +IC 2HM1 2O1 *2CM 2HM2 1.1703 111.38 121.40 109.42 1.0655 +IC 2HM3 2O1 *2CM 2HM2 1.1108 108.98 -117.32 109.42 1.0655 + +PRES AB15 -0.07 ! pram; make 1->5 arabinose disac without methylation, apply to AARB,AARB +dele atom 1HO1 ! angl and dihe params associated in this linkage have not been explicitly validated +dele atom 2O5 ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides +dele atom 2HO5 +ATOM 1C1 CC3152 0.29 ! +ATOM 1O1 OC301 -0.36 ! +ATOM 2C5 CC321 0.00 ! +BOND 1O1 2C5 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1O4 1C1 1O1 2C5 1.4560 110.35 75.44 112.98 1.4384 +IC 1C1 1O1 2C5 2C4 1.3759 112.98 148.61 111.00 1.4291 +IC 1O1 2C5 2C4 2O4 1.4384 111.00 -56.56 107.21 1.4617 +IC 1O1 2C4 *2C5 2H51 1.4384 111.00 113.48 107.52 1.1042 +IC 1O1 2C4 *2C5 2H52 1.4384 111.00 -131.84 115.17 1.1078 + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! PATCHES for sialic acid-containing saccharides !!!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + +PRES sa23e 0.01 ! og sialic acid alpha 2->3 equatorial +dele atom 1HO3 +dele atom 2HO2 +dele atom 2O2 +ATOM 1C3 CC3161 0.09 ! +ATOM 1O3 OC301 -0.36 ! +ATOM 2C2 CC3062 0.28 ! +BOND 1O3 2C2 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C2 1C3 1O3 2C2 1.5353 112.07 -141.32 116.91 1.4039 ! psi +IC 1C3 1O3 2C2 2O6 1.5110 116.91 -65.46 109.52 1.4630 ! phi +IC 2O6 1O3 *2C2 2C3 1.4630 109.52 124.61 110.68 1.5068 +IC 2O6 1O3 *2C2 2C1 1.4630 109.52 -116.62 107.54 1.1057 + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! PATCHES for phosphorylated inositols (the PIPs) !!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +! patches to make PIP2 and PIP3 charge variants; PO4 or PO4H at inositol C3,C4,C5 +! charges and chemical types based on patches from sairam in toppar_allxx_sugar_model.str + +PRES I3P1 -1.00 ! add PO4H at C3 of inositol +DELE ATOM HO3 +GROUP +ATOM C13 CC3161 0.01 ! +ATOM H3 HCA1 0.09 ! axial Hydrogen +ATOM O3 OC30P -0.62 ! +ATOM P3 PC 1.50 ! +ATOM OP32 OC312 -0.68 ! +ATOM OP33 OC2DP -0.82 ! C15 +ATOM OP34 OC2DP -0.82 ! \ +ATOM H32 HCP1 0.34 ! C14 + ! / + ! / + ! C12------C13 + ! /\ + ! H3 O3 + ! | + ! (-)OP34--P3--OP33(-) + ! | + ! OP32--H32 +BOND O3 P3 OP32 P3 OP33 P3 OP34 P3 OP32 H32 +!Thermalized IC +IC C15 C14 C13 O3 1.5364 112.47 -174.92 109.44 1.4102 +IC C14 O3 *C13 H3 1.5323 109.44 -120.96 109.46 1.1223 +IC C14 C13 O3 P3 1.5323 109.44 -84.54 127.66 1.5968 +IC C13 O3 P3 OP32 1.4102 127.66 -174.21 102.94 1.5071 +IC O3 OP32 *P3 OP33 1.5968 102.94 113.03 118.81 1.5471 +IC O3 OP32 *P3 OP34 1.5968 102.94 -113.60 109.37 1.4811 +IC O3 P3 OP32 H32 1.6634 92.04 17.38 110.00 0.9486 + +PRES I3P2 -2.00 ! add PO4 at C3 of inositol +DELE ATOM HO3 +GROUP +ATOM C13 CC3161 -0.09 ! +ATOM H3 HCA1 0.09 ! axial Hydrogen +ATOM O3 OC30P -0.40 ! +ATOM P3 PC 1.10 ! +ATOM OP32 OC2DP -0.90 ! +ATOM OP33 OC2DP -0.90 ! C15 +ATOM OP34 OC2DP -0.90 ! \ + ! C14 + ! / + ! / + ! C12------C13 + ! /\ + ! H3 O3 + ! | + ! (-)OP34--P3--OP33(-) + ! | + ! OP32(-) +BOND O3 P3 OP32 P3 OP33 P3 OP34 P3 +!Thermalized IC +IC C15 C14 C13 O3 1.5364 112.47 -174.92 109.44 1.4102 +IC C14 O3 *C13 H3 1.5323 109.44 -120.96 109.46 1.1223 +IC C14 C13 O3 P3 1.5323 109.44 -84.54 127.66 1.5968 +IC C13 O3 P3 OP32 1.4102 127.66 -174.21 102.94 1.5071 +IC O3 OP32 *P3 OP33 1.5968 102.94 113.03 118.81 1.5471 +IC O3 OP32 *P3 OP34 1.5968 102.94 -113.60 109.37 1.4811 + +PRES I4P1 -1.00 ! add PO4H at C4 of inositol +DELE ATOM HO4 +GROUP +ATOM C14 CC3161 0.01 ! +ATOM H4 HCA1 0.09 ! axial Hydrogen +ATOM O4 OC30P -0.62 ! +ATOM P4 PC 1.50 ! +ATOM OP42 OC312 -0.68 ! +ATOM OP43 OC2DP -0.82 ! C16 +ATOM OP44 OC2DP -0.82 ! \ +ATOM H42 HCP1 0.34 ! C15 + ! / + ! / + ! C13-----C14 + ! /\ + ! H4 O4 + ! | + ! (-)O44--P4--O43(-) + ! | + ! O42--H42 +BOND O4 P4 OP42 P4 OP43 P4 OP44 P4 OP42 H42 +!Thermalized IC +IC C16 C15 C14 O4 1.5364 112.47 -174.92 109.44 1.4102 +IC C15 O4 *C14 H4 1.5323 109.44 -120.96 109.46 1.1223 +IC C15 C14 O4 P4 1.5323 109.44 -84.54 127.66 1.5968 +IC C14 O4 P4 OP42 1.4102 127.66 -174.21 102.94 1.5071 +IC O4 OP42 *P4 OP43 1.5968 102.94 113.03 118.81 1.5471 +IC O4 OP42 *P4 OP44 1.5968 102.94 -113.60 109.37 1.4811 +IC O4 P4 OP42 H42 1.6634 92.04 17.38 110.00 0.9486 + +PRES I4P2 -2.00 ! add PO4 at C4 of inositol +DELE ATOM HO4 +GROUP +ATOM C14 CC3161 -0.09 ! +ATOM H4 HCA1 0.09 ! axial Hydrogen +ATOM O4 OC30P -0.40 ! +ATOM P4 PC 1.10 ! +ATOM OP42 OC2DP -0.90 ! +ATOM OP43 OC2DP -0.90 ! C16 +ATOM OP44 OC2DP -0.90 ! \ + ! C15 + ! / + ! / + ! C13-----C14 + ! /\ + ! H4 O4 + ! | + ! (-)O44--P4--O43(-) + ! | + ! O42(-) +BOND O4 P4 OP42 P4 OP43 P4 OP44 P4 +!Thermalized IC +IC C16 C15 C14 O4 1.5364 112.47 -174.92 109.44 1.4102 +IC C15 O4 *C14 H4 1.5323 109.44 -120.96 109.46 1.1223 +IC C15 C14 O4 P4 1.5323 109.44 -84.54 127.66 1.5968 +IC C14 O4 P4 OP42 1.4102 127.66 -174.21 102.94 1.5071 +IC O4 OP42 *P4 OP43 1.5968 102.94 113.03 118.81 1.5471 +IC O4 OP42 *P4 OP44 1.5968 102.94 -113.60 109.37 1.4811 + +PRES I5P1 -1.00 ! add PO4H at C5 of inositol +DELE ATOM HO5 +GROUP +ATOM C15 CC3161 0.01 ! +ATOM H5 HCA1 0.09 ! axial Hydrogen +ATOM O5 OC30P -0.62 ! +ATOM P5 PC 1.50 ! +ATOM OP52 OC312 -0.68 ! +ATOM OP53 OC2DP -0.82 ! C11 +ATOM OP54 OC2DP -0.82 ! \ +ATOM H52 HCP1 0.34 ! C16 + ! / + ! / + ! C14-----C15 + ! /\ + ! H5 O5 + ! | + ! (-)OP54--P5--OP53(-) + ! | + ! OP52--H52 +BOND O5 P5 OP52 P5 OP53 P5 OP54 P5 OP52 H52 +!Thermalized IC +IC C11 C16 C16 O5 1.5364 112.47 -174.92 109.44 1.4102 +IC C16 O5 *C15 H5 1.5323 109.44 -120.96 109.46 1.1223 +IC C16 C15 O5 P5 1.5323 109.44 -84.54 127.66 1.5968 +IC C14 O5 P5 OP52 1.4102 127.66 -174.21 102.94 1.5071 +IC O5 OP52 *P5 OP53 1.5968 102.94 113.03 118.81 1.5471 +IC O5 OP52 *P5 OP54 1.5968 102.94 -113.60 109.37 1.4811 +IC O5 P5 OP52 H52 1.6634 92.04 17.38 110.00 0.9486 + +PRES I5P2 -2.00 ! add PO4 at C5 of inositol +DELE ATOM HO5 +GROUP +ATOM C15 CC3161 -0.09 ! +ATOM H5 HCA1 0.09 ! axial Hydrogen +ATOM O5 OC30P -0.40 ! +ATOM P5 PC 1.10 ! +ATOM OP52 OC2DP -0.90 ! +ATOM OP53 OC2DP -0.90 ! C11 +ATOM OP54 OC2DP -0.90 ! \ + ! C16 + ! / + ! / + ! C14-----C15 + ! /\ + ! H5 O5 + ! | + ! (-)OP54--P5--OP53(-) + ! | + ! OP52(-) +BOND O5 P5 OP52 P5 OP53 P5 OP54 P5 +!Thermalized IC +IC C11 C16 C16 O5 1.5364 112.47 -174.92 109.44 1.4102 +IC C16 O5 *C15 H5 1.5323 109.44 -120.96 109.46 1.1223 +IC C16 C15 O5 P5 1.5323 109.44 -84.54 127.66 1.5968 +IC C14 O5 P5 OP52 1.4102 127.66 -174.21 102.94 1.5071 +IC O5 OP52 *P5 OP53 1.5968 102.94 113.03 118.81 1.5471 +IC O5 OP52 *P5 OP54 1.5968 102.94 -113.60 109.37 1.4811 + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +!! PATCHES for Sulphates by Sairam !!!!!!!!!!!! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +PRES SUF1A -0.80 ! Sulfate at alpha C1 position +dele atom HO1 + +GROUP +ATOM C1 CC3162 0.01 +ATOM H1 HCA1 0.09 +ATOM O1 OC30P -0.28 +ATOM S1 SC 1.33 +ATOM OS12 OC2DP -0.65 +ATOM OS13 OC2DP -0.65 +ATOM OS14 OC2DP -0.65 + +BOND O1 S1 OS12 S1 OS13 S1 OS14 S1 + +IC C5 O5 C1 O1 1.4305 111.50 63.93 108.22 1.4352 +IC O5 O1 *C1 H1 1.5613 108.22 -116.76 114.09 1.1193 +IC O5 C1 O1 S1 1.5613 108.22 131.56 117.57 1.5527 +IC C1 O1 S1 OS12 1.4352 117.57 177.25 104.11 1.4504 +IC O1 OS12 *S1 OS13 1.5527 104.11 112.40 113.72 1.4529 +IC O1 OS12 *S1 OS14 1.5527 104.11 -114.18 114.03 1.4500 + +PRES SUF1B -0.80 ! Sulfate at beta C1 position +dele atom HO1 + +GROUP +ATOM C1 CC3162 0.01 +ATOM H1 HCA1 0.09 +ATOM O1 OC30P -0.28 +ATOM S1 SC 1.33 +ATOM OS12 OC2DP -0.65 +ATOM OS13 OC2DP -0.65 +ATOM OS14 OC2DP -0.65 + +BOND O1 S1 OS12 S1 OS13 S1 OS14 S1 + +IC C5 O5 C1 O1 1.4305 111.50 174.93 108.22 1.4352 +IC O5 O1 *C1 H1 1.5613 108.22 116.76 114.09 1.1193 +IC O5 C1 O1 S1 1.5613 108.22 131.56 117.57 1.5527 +IC C1 O1 S1 OS12 1.4352 117.57 177.25 104.11 1.4504 +IC O1 OS12 *S1 OS13 1.5527 104.11 112.40 113.72 1.4529 +IC O1 OS12 *S1 OS14 1.5527 104.11 -114.18 114.03 1.4500 + +PRES SUF2A -1.00 ! Sulfate at axial C2 position +dele atom HO2 + +GROUP +ATOM C2 CC3161 -0.19 +ATOM H2 HCA1 0.09 +ATOM O2 OC30P -0.28 +ATOM S2 SC 1.33 +ATOM OS22 OC2DP -0.65 +ATOM OS23 OC2DP -0.65 +ATOM OS24 OC2DP -0.65 + +BOND O2 S2 OS22 S2 OS23 S2 OS24 S2 + +IC O5 C1 C2 O2 1.4305 111.50 -60.93 108.22 1.4352 +IC C1 O2 *C2 H2 1.5613 108.22 116.76 114.09 1.1193 +IC C1 C2 O2 S2 1.5613 108.22 131.56 117.57 1.5527 +IC C2 O2 S2 OS22 1.4352 117.57 177.25 104.11 1.4504 +IC O2 OS22 *S2 OS23 1.5527 104.11 112.40 113.72 1.4529 +IC O2 OS22 *S2 OS24 1.5527 104.11 -114.18 114.03 1.4500 + +PRES SUF2B -1.00 ! Sulfate at equitorial C2 position +dele atom HO2 + +GROUP +ATOM C2 CC3161 -0.19 +ATOM H2 HCA1 0.09 +ATOM O2 OC30P -0.28 +ATOM S2 SC 1.33 +ATOM OS22 OC2DP -0.65 +ATOM OS23 OC2DP -0.65 +ATOM OS24 OC2DP -0.65 + +BOND O2 S2 OS22 S2 OS23 S2 OS24 S2 + +IC O5 C1 C2 O2 1.4305 111.50 -170.93 108.22 1.4352 +IC C1 O2 *C2 H2 1.5613 108.22 -116.76 114.09 1.1193 +IC C1 C2 O2 S2 1.5613 108.22 131.56 117.57 1.5527 +IC C2 O2 S2 OS22 1.4352 117.57 177.25 104.11 1.4504 +IC O2 OS22 *S2 OS23 1.5527 104.11 112.40 113.72 1.4529 +IC O2 OS22 *S2 OS24 1.5527 104.11 -114.18 114.03 1.4500 + +PRES SUF3A -1.00 ! Sulfate at axial C3 position +dele atom HO3 + +GROUP +ATOM C3 CC3161 -0.19 +ATOM H3 HCA1 0.09 +ATOM O3 OC30P -0.28 +ATOM S3 SC 1.33 +ATOM OS32 OC2DP -0.65 +ATOM OS33 OC2DP -0.65 +ATOM OS34 OC2DP -0.65 + +BOND O3 S3 OS32 S3 OS33 S3 OS34 S3 + +IC C1 C2 C3 O3 1.5413 114.47 71.07 109.68 1.4364 +IC C2 O3 *C3 H3 1.5146 109.68 -119.48 114.05 1.1261 +IC C2 C3 O3 S3 1.5146 109.68 125.46 115.96 1.5805 +IC C3 O3 S3 OS32 1.4364 115.96 176.98 104.32 1.4471 +IC O3 OS32 *S3 OS33 1.5805 104.32 111.57 114.64 1.4516 +IC O3 OS32 *S3 OS34 1.5805 104.32 -111.89 114.79 1.4496 + +PRES SUF3B -1.00 ! Sulfate at equitorial C3 position +dele atom HO3 + +GROUP +ATOM C3 CC3161 -0.19 +ATOM H3 HCA1 0.09 +ATOM O3 OC30P -0.28 +ATOM S3 SC 1.33 +ATOM OS32 OC2DP -0.65 +ATOM OS33 OC2DP -0.65 +ATOM OS34 OC2DP -0.65 + +BOND O3 S3 OS32 S3 OS33 S3 OS34 S3 + +IC C1 C2 C3 O3 1.5397 112.35 179.14 111.07 1.4293 +IC C2 O3 *C3 H3 1.5217 111.07 115.81 106.51 1.1190 +IC C2 C3 O3 S3 1.5217 111.07 88.75 123.02 1.5789 +IC C3 O3 S3 OS32 1.4293 123.02 -165.25 103.14 1.4482 +IC O3 OS32 *S3 OS33 1.5789 103.14 111.60 114.04 1.4527 +IC O3 OS32 *S3 OS34 1.5789 103.14 -114.44 114.19 1.4494 + + +PRES SUF4A -1.00 ! Sulfate at axial C4 position +dele atom HO4 + +GROUP +ATOM C4 CC3161 -0.19 +ATOM H4 HCA1 0.09 +ATOM O4 OC30P -0.28 +ATOM S4 SC 1.33 +ATOM OS42 OC2DP -0.65 +ATOM OS43 OC2DP -0.65 +ATOM OS44 OC2DP -0.65 + +BOND O4 S4 OS42 S4 OS43 S4 OS44 S4 + +IC C2 C3 C4 O4 1.5156 110.32 -64.72 111.35 1.4312 +IC C3 O4 *C4 H4 1.5118 111.35 122.25 113.81 1.1233 +IC C3 C4 O4 S4 1.5118 111.35 -108.94 116.63 1.5860 +IC C4 O4 S4 OS42 1.4312 116.63 -179.91 103.62 1.4478 +IC O4 OS42 *S4 OS43 1.5860 103.62 111.53 114.38 1.4512 +IC O4 OS42 *S4 OS44 1.5860 103.62 -113.15 114.60 1.4494 + + +PRES SUF4B -1.00 ! Sulfate at equitorial C4 position +dele atom HO4 + +GROUP +ATOM C4 CC3161 -0.19 +ATOM H4 HCA1 0.09 +ATOM O4 OC30P -0.28 +ATOM S4 SC 1.33 +ATOM OS42 OC2DP -0.65 +ATOM OS43 OC2DP -0.65 +ATOM OS44 OC2DP -0.65 + +BOND O4 S4 OS42 S4 OS43 S4 OS44 S4 + +IC C2 C3 C4 O4 1.5146 109.17 170.97 110.74 1.4309 +IC C3 O4 *C4 H4 1.5121 110.74 -123.52 114.80 1.1229 +IC C3 C4 O4 S4 1.5121 110.74 110.03 115.71 1.5894 +IC C4 O4 S4 OS42 1.4309 115.71 -178.78 103.74 1.4477 +IC O4 OS42 *S4 OS43 1.5894 103.74 113.11 114.55 1.4496 +IC O4 OS42 *S4 OS44 1.5894 103.74 -111.86 114.39 1.4516 + +PRES SUF6 -1.00 ! Sulfate at C6 +dele atom HO6 + +GROUP +ATOM C6 CC321 -0.28 +ATOM H61 HCA2 0.09 +ATOM H62 HCA2 0.09 +ATOM O6 OC30P -0.28 +ATOM S6 SC 1.33 +ATOM OS62 OC2DP -0.65 +ATOM OS63 OC2DP -0.65 +ATOM OS64 OC2DP -0.65 + +BOND O6 S6 OS62 S6 OS63 S6 OS64 S6 + +IC O5 C5 C6 O6 1.4383 108.81 76.01 109.30 1.4275 +IC C5 O6 *C6 H61 1.5222 109.30 120.33 111.18 1.1156 +IC C5 O6 *C6 H62 1.5222 109.30 -118.94 111.25 1.1168 +IC C5 C6 O6 S6 1.5222 109.30 169.79 115.83 1.5647 +IC C6 O6 S6 OS62 1.4275 115.83 177.39 103.52 1.4539 +IC O6 OS62 *S6 OS63 1.5647 103.52 114.97 113.22 1.4527 +IC O6 OS62 *S6 OS64 1.5647 103.52 -113.66 112.94 1.4539 + + +!adapted from 16bb; used for linkage btw A-sialic acid and other carbohydrate; mjyang +PRES sa26e -0.08 ! (i)2->6(i-1) equatorial at C2 and equatorial at C6 +dele atom 1HO6 +dele atom 2HO2 +dele atom 2O2 +ATOM 1C6 CC321 0.00 ! +ATOM 1O6 OC301 -0.36 ! +ATOM 2C2 CC3062 0.28 ! +BOND 1O6 2C2 +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC 1C5 1C6 1O6 2C2 1.5616 106.87 168.41 113.93 1.3902 ! PSI +IC 1C6 1O6 2C2 2O6 1.4311 113.73 51.33 111.43 1.4110 ! PHI +IC 2O6 1O6 *2C2 2C3 1.4110 111.40 115.09 99.69 1.5316 +IC 2O6 1O6 *2C2 2C1 1.4110 111.43 -123.72 109.62 1.0837 +IC 1O6 2C2 2O6 2C6 1.3902 111.43 166.53 113.95 1.4709 +IC 1O6 2C2 2C3 2C4 1.3902 99.89 -170.57 112.29 1.4987 + + + + +* -------------------------------------------------------------------------- * +* CGenFF: Topology for the Charmm General Force Field v. 3.0.1 * +* for Small Molecule Drug Design * +* -------------------------------------------------------------------------- * +* +36 1 + +! -------------------------------------------------------------------------- ! +! References: - K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, ! +! J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov and ! +! A. D. Mackerell Jr., J. Comput. Chem. 2010, 31, 671-690. ! +! - W. Yu, X. He, K. Vanommeslaeghe, A. D. MacKerell Jr., ! +! J. Comput. Chem. 2012, 33, 2451-2468. ! +! -------------------------------------------------------------------------- ! +! Notes: - CGenFF is an ongoing project that is updated regularly. Please ! +! check http://mackerell.umaryland.edu/~kenno/cgenff/download.html ! +! and/or http://mackerell.umaryland.edu/ for updates! ! +! - As more functional groups will be introduced, small changes in ! +! existing parameters and/or charges may occur. ! +! - Comments in this file may be misleading. ! +! -------------------------------------------------------------------------- ! +! Contributors: abar = Arghya Barman ! +! adm = Alexander D. MacKerell Jr. ! +! alr = Ashley L. Ringer ! +! cacha = Chayan Acharya ! +! ctsai = Cheng-Chieh Tsai ! +! ed = Eva Darian ! +! ejd = Elizabeth J. Denning ! +! erh = Elizabeth R. Hatcher Frush ! +! isg = Ignacio Soteras Gutiérrez ! +! jal = Justin A. Lemkul ! +! jhs = JiHyun Shim ! +! kevo = Kenno VanOmmeslaeghe ! +! kundu = Sibsankar Kundu ! +! lf = Lei Fang ! +! lsk = Lakkaraju Sirish Kaushik ! +! mcs = Meagan C. Small ! +! mnoon = Muhammad Noon ! +! my = Mingjun Yang ! +! oashi = Taiji Oashi ! +! og = Olgun Guvench ! +! peml = Pedro Lopes ! +! pram = E. Prabhu Raman ! +! rima = Madhurima Jana ! +! rting = Ting Ran ! +! sc = Sherry (Hua) Chen ! +! sna = Shanthi Nagarajan ! +! sz = Shijun Zhong ! +! viv = Igor Vorobyov ! +! xhe = Xibing He ! +! xxwy = Wenbo Yu ! +! yapol = Iakov Polyak ! +! yin = Daxu Yin ! +! -------------------------------------------------------------------------- ! +! All comments to ADM jr. via the CHARMM web site: www.charmm.org ! +! parameter set discussion forum ! +! -------------------------------------------------------------------------- ! + +!hydrogens +MASS 256 HGA1 1.00800 ! alphatic proton, CH +MASS 257 HGA2 1.00800 ! alphatic proton, CH2 +MASS 258 HGA3 1.00800 ! alphatic proton, CH3 +MASS 259 HGA4 1.00800 ! alkene proton; RHC= +MASS 260 HGA5 1.00800 ! alkene proton; H2C=CR +MASS 261 HGA6 1.00800 ! aliphatic H on fluorinated C, monofluoro +MASS 262 HGA7 1.00800 ! aliphatic H on fluorinated C, difluoro +MASS 263 HGAAM0 1.00800 ! aliphatic H, NEUTRAL trimethylamine (#) +MASS 264 HGAAM1 1.00800 ! aliphatic H, NEUTRAL dimethylamine (#) +MASS 265 HGAAM2 1.00800 ! aliphatic H, NEUTRAL methylamine (#) +!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY +!on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens +MASS 266 HGP1 1.00800 ! polar H +MASS 267 HGP2 1.00800 ! polar H, +ve charge +MASS 268 HGP3 1.00800 ! polar H, thiol +MASS 269 HGP4 1.00800 ! polar H, neutral conjugated -NH2 group (NA bases) +MASS 270 HGP5 1.00800 ! polar H on quarternary ammonium salt (choline) +MASS 271 HGPAM1 1.00800 ! polar H, NEUTRAL dimethylamine (#), terminal alkyne H +MASS 272 HGPAM2 1.00800 ! polar H, NEUTRAL methylamine (#) +MASS 273 HGPAM3 1.00800 ! polar H, NEUTRAL ammonia (#) +!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY +!on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens +MASS 274 HGR51 1.00800 ! nonpolar H, neutral 5-mem planar ring C, LJ based on benzene +MASS 275 HGR52 1.00800 ! Aldehyde H, formamide H (RCOH); nonpolar H, neutral 5-mem planar ring C adjacent to heteroatom or + charge +MASS 276 HGR53 1.00800 ! nonpolar H, +ve charge HIS he1(+1) +MASS 277 HGR61 1.00800 ! aromatic H +MASS 278 HGR62 1.00800 ! nonpolar H, neutral 6-mem planar ring C adjacent to heteroatom +MASS 279 HGR63 1.00800 ! nonpolar H, NAD+ nicotineamide all ring CH hydrogens +MASS 280 HGR71 1.00800 ! nonpolar H, neutral 7-mem arom ring, AZUL, azulene, kevo +!carbons +MASS 281 CG1T1 12.01100 ! internal alkyne R-C#C +MASS 282 CG1T2 12.01100 ! terminal alkyne H-C#C +MASS 283 CG1N1 12.01100 ! C for cyano group +MASS 284 CG2D1 12.01100 ! alkene; RHC= ; imine C +MASS 285 CG2D2 12.01100 ! alkene; H2C= +MASS 286 CG2D1O 12.01100 ! double bond carbon adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC1. +MASS 287 CG2D2O 12.01100 ! double bond carbon adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC2. +MASS 288 CG2DC1 12.01100 ! conjugated alkenes, R2C=CR2 +MASS 289 CG2DC2 12.01100 ! conjugated alkenes, R2C=CR2 +MASS 290 CG2DC3 12.01100 ! conjugated alkenes, H2C= +MASS 291 CG2N1 12.01100 ! conjugated C in guanidine/guanidinium +MASS 292 CG2N2 12.01100 ! conjugated C in amidinium cation +MASS 293 CG2O1 12.01100 ! carbonyl C: amides +MASS 294 CG2O2 12.01100 ! carbonyl C: esters, [neutral] carboxylic acids +MASS 295 CG2O3 12.01100 ! carbonyl C: [negative] carboxylates +MASS 296 CG2O4 12.01100 ! carbonyl C: aldehydes +MASS 297 CG2O5 12.01100 ! carbonyl C: ketones +MASS 298 CG2O6 12.01100 ! carbonyl C: urea, carbonate +MASS 299 CG2O7 12.01100 ! CO2 carbon +MASS 300 CG2R51 12.01100 ! 5-mem ring, his CG, CD2(0), trp +MASS 301 CG2R52 12.01100 ! 5-mem ring, double bound to N, PYRZ, pyrazole +MASS 302 CG2R53 12.01100 ! 5-mem ring, double bound to N and adjacent to another heteroatom, purine C8, his CE1 (0,+1), 2PDO, kevo +MASS 303 CG2R57 12.01100 ! 5-mem ring, bipyrroles +MASS 304 CG2R61 12.01100 ! 6-mem aromatic C +MASS 305 CG2R62 12.01100 ! 6-mem aromatic C for protonated pyridine (NIC) and rings containing carbonyls (see CG2R63) (NA) +MASS 306 CG2R63 12.01100 ! 6-mem aromatic amide carbon (NA) (and other 6-mem aromatic carbonyls?) +MASS 307 CG2R64 12.01100 ! 6-mem aromatic amidine and guanidine carbon (between 2 or 3 Ns and double-bound to one of them), NA, PYRM +MASS 308 CG2R66 12.01100 ! 6-mem aromatic carbon bound to F +MASS 309 CG2R67 12.01100 ! 6-mem aromatic carbon of biphenyl +MASS 310 CG2RC0 12.01100 ! 6/5-mem ring bridging C, guanine C4,C5, trp +MASS 311 CG2R71 12.01100 ! 7-mem ring arom C, AZUL, azulene, kevo +MASS 312 CG2RC7 12.01100 ! sp2 ring connection with single bond(!), AZUL, azulene, kevo +MASS 313 CG301 12.01100 ! aliphatic C, no hydrogens, neopentane +MASS 314 CG302 12.01100 ! aliphatic C, no hydrogens, trifluoromethyl +MASS 315 CG311 12.01100 ! aliphatic C with 1 H, CH +MASS 316 CG312 12.01100 ! aliphatic C with 1 H, difluoromethyl +MASS 317 CG314 12.01100 ! aliphatic C with 1 H, adjacent to positive N (PROT NTER) (+) +MASS 318 CG321 12.01100 ! aliphatic C for CH2 +MASS 319 CG322 12.01100 ! aliphatic C for CH2, monofluoromethyl +MASS 320 CG323 12.01100 ! aliphatic C for CH2, thiolate carbon +MASS 321 CG324 12.01100 ! aliphatic C for CH2, adjacent to positive N (piperidine) (+) +MASS 322 CG331 12.01100 ! aliphatic C for methyl group (-CH3) +MASS 323 CG334 12.01100 ! aliphatic C for methyl group (-CH3), adjacent to positive N (PROT NTER) (+) +MASS 324 CG3AM0 12.01100 ! aliphatic C for CH3, NEUTRAL trimethylamine methyl carbon (#) +MASS 325 CG3AM1 12.01100 ! aliphatic C for CH3, NEUTRAL dimethylamine methyl carbon (#) +MASS 326 CG3AM2 12.01100 ! aliphatic C for CH3, NEUTRAL methylamine methyl carbon (#) +!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY +!on NEUTRAL METHYLAMINE groups, NOT ETHYL, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens +MASS 327 CG3C31 12.01100 ! cyclopropyl carbon +MASS 328 CG3C41 12.01100 ! cyclobutyl carbon +MASS 329 CG3C50 12.01100 ! 5-mem ring aliphatic quaternary C (cholesterol, bile acids) +MASS 330 CG3C51 12.01100 ! 5-mem ring aliphatic CH (proline CA, furanoses) +MASS 331 CG3C52 12.01100 ! 5-mem ring aliphatic CH2 (proline CB/CG/CD, THF, deoxyribose) +MASS 332 CG3C53 12.01100 ! 5-mem ring aliphatic CH adjacent to positive N (proline.H+ CA) (+) +MASS 333 CG3C54 12.01100 ! 5-mem ring aliphatic CH2 adjacent to positive N (proline.H+ CD) (+) +MASS 334 CG3RC1 12.01100 ! bridgehead in bicyclic systems containing at least one 5-membered or smaller ring +!(+) Includes protonated Shiff base (NG3D5, NG2R52 in 2HPP) but NOT amidinium (NG2R52 in IMIM), guanidinium +!nitrogens +MASS 335 NG1T1 14.00700 ! N for cyano group +!MASS 336 NG1D1 14.00700 ! terminal N in azides, lsk +MASS 337 NG2D1 14.00700 ! N for neutral imine/Schiff's base (C=N-R, acyclic amidine, gunaidine) +MASS 338 NG2S0 14.00700 ! N,N-disubstituted amide, proline N (CO=NRR') +MASS 339 NG2S1 14.00700 ! peptide nitrogen (CO=NHR) +MASS 340 NG2S2 14.00700 ! terminal amide nitrogen (CO=NH2) +MASS 341 NG2S3 14.00700 ! external amine ring nitrogen (planar/aniline), phosphoramidate +!MASS 342 NG2S4 14.00700 ! neutral hydroxamic acid +MASS 343 NG2O1 14.00700 ! NITB, nitrobenzene +MASS 344 NG2P1 14.00700 ! N for protonated imine/Schiff's base (C=N(+)H-R, acyclic amidinium, guanidinium) +MASS 345 NG2R43 14.00700 ! amide in 4-memebered ring (planar), AZDO, lsk +MASS 346 NG2R50 14.00700 ! double bound neutral 5-mem planar ring, purine N7 +MASS 347 NG2R51 14.00700 ! single bound neutral 5-mem planar (all atom types sp2) ring, his, trp pyrrole (fused) +MASS 348 NG2R52 14.00700 ! protonated schiff base, amidinium, guanidinium in 5-membered ring, HIS, 2HPP, kevo +MASS 349 NG2R53 14.00700 ! amide in 5-memebered NON-SP2 ring (slightly pyramidized), 2PDO, kevo +MASS 350 NG2R57 14.00700 ! 5-mem ring, bipyrroles +MASS 351 NG2R60 14.00700 ! double bound neutral 6-mem planar ring, pyr1, pyzn +MASS 352 NG2R61 14.00700 ! single bound neutral 6-mem planar ring imino nitrogen; glycosyl linkage +MASS 353 NG2R62 14.00700 ! double bound 6-mem planar ring with heteroatoms in o or m, pyrd, pyrm +MASS 354 NG2R67 14.00700 ! 6-mem planar ring substituted with 6-mem planar ring (N-phenyl pyridinones etc.) +MASS 355 NG2RC0 14.00700 ! 6/5-mem ring bridging N, indolizine, INDZ, kevo +MASS 356 NG301 14.00700 ! neutral trimethylamine nitrogen +MASS 357 NG311 14.00700 ! neutral dimethylamine nitrogen +MASS 358 NG321 14.00700 ! neutral methylamine nitrogen +MASS 359 NG331 14.00700 ! neutral ammonia nitrogen +MASS 360 NG3C51 14.00700 ! secondary sp3 amine in 5-membered ring +MASS 361 NG3N1 14.00700 ! N in hydrazine, HDZN +MASS 362 NG3P0 14.00700 ! quarternary N+, choline +MASS 363 NG3P1 14.00700 ! tertiary NH+ (PIP) +MASS 364 NG3P2 14.00700 ! secondary NH2+ (proline) +MASS 365 NG3P3 14.00700 ! primary NH3+, phosphatidylethanolamine +!oxygens +MASS 366 OG2D1 15.99940 ! carbonyl O: amides, esters, [neutral] carboxylic acids, aldehydes, uera +MASS 367 OG2D2 15.99940 ! carbonyl O: negative groups: carboxylates, carbonate +MASS 368 OG2D3 15.99940 ! carbonyl O: ketones +MASS 369 OG2D4 15.99940 ! 6-mem aromatic carbonyl oxygen (nucleic bases) +MASS 370 OG2D5 15.99940 ! CO2 oxygen +MASS 371 OG2N1 15.99940 ! NITB, nitrobenzene +MASS 372 OG2P1 15.99940 ! =O in phosphate or sulfate +MASS 373 OG2R50 15.99940 ! FURA, furan +MASS 374 OG3R60 15.99940 ! O in 6-mem cyclic enol ether (PY01, PY02) or ester +MASS 375 OG301 15.99940 ! ether -O- !SHOULD WE HAVE A SEPARATE ENOL ETHER??? IF YES, SHOULD WE MERGE IT WITH OG3R60??? +MASS 376 OG302 15.99940 ! ester -O- +MASS 377 OG303 15.99940 ! phosphate/sulfate ester oxygen +MASS 378 OG304 15.99940 ! linkage oxygen in pyrophosphate/pyrosulphate +MASS 379 OG311 15.99940 ! hydroxyl oxygen +MASS 380 OG312 15.99940 ! ionized alcohol oxygen +MASS 381 OG3C31 15.99940 ! epoxide oxygen, 1EOX, 1BOX, sc +MASS 382 OG3C51 15.99940 ! 5-mem furanose ring oxygen (ether) +MASS 383 OG3C61 15.99940 ! DIOX, dioxane, ether in 6-membered ring !SHOULD WE MERGE THIS WITH OG3R60??? +!sulphurs +MASS 384 SG2D1 32.06000 ! thiocarbonyl S +MASS 385 SG2R50 32.06000 ! THIP, thiophene +MASS 386 SG311 32.06000 ! sulphur, SH, -S- +MASS 387 SG301 32.06000 ! sulfur C-S-S-C type +MASS 388 SG302 32.06000 ! thiolate sulfur (-1) +MASS 389 SG3O1 32.06000 ! sulfate -1 sulfur +MASS 390 SG3O2 32.06000 ! neutral sulfone/sulfonamide sulfur +MASS 391 SG3O3 32.06000 ! neutral sulfoxide sulfur +!halogens +MASS 392 CLGA1 35.45300 ! CLET, DCLE, chloroethane, 1,1-dichloroethane +MASS 393 CLGA3 35.45300 ! TCLE, 1,1,1-trichloroethane +MASS 394 CLGR1 35.45300 ! CHLB, chlorobenzene +MASS 395 BRGA1 79.90400 ! BRET, bromoethane +MASS 396 BRGA2 79.90400 ! DBRE, 1,1-dibromoethane +MASS 397 BRGA3 79.90400 ! TBRE, 1,1,1-dibromoethane +MASS 398 BRGR1 79.90400 ! BROB, bromobenzene +MASS 399 IGR1 126.90447 ! IODB, iodobenzene +MASS 400 FGA1 18.99800 ! aliphatic fluorine, monofluoro +MASS 401 FGA2 18.99800 ! aliphatic fluorine, difluoro +MASS 402 FGA3 18.99800 ! aliphatic fluorine, trifluoro +MASS 403 FGP1 18.99800 ! anionic F, for ALF4 AlF4- +MASS 404 FGR1 18.99800 ! aromatic flourine +!miscellaneous +MASS 405 PG0 30.97380 ! neutral phosphate +MASS 406 PG1 30.97380 ! phosphate -1 +MASS 407 PG2 30.97380 ! phosphate -2 +MASS 408 ALG1 26.98154 ! Aluminum, for ALF4, AlF4- + +MASS 409 CG25C1 12.01100 ! same as CG2DC1 but in 5-membered ring with exocyclic double bond +MASS 410 CG25C2 12.01100 ! same as CG2DC2 but in 5-membered ring with exocyclic double bond +MASS 411 CG251O 12.01100 ! same as CG2D1O but in 5-membered ring with exocyclic double bond +MASS 412 CG252O 12.01100 ! same as CG2D2O but in 5-membered ring with exocyclic double bond + +!MASS 413 HGTIP3 1.00800 ! polar H, TIPS3P WATER HYDROGEN +!MASS 414 OGTIP3 15.99940 ! TIPS3P WATER OXYGEN +!MASS 415 DUM 0.00000 ! dummy atom +!MASS 416 HE 4.00260 ! helium +!MASS 417 NE 20.17970 ! neon +MASS 429 DUMM 0.001 ! Dummy with mass + +DEFA FIRS NONE LAST NONE +AUTO ANGLES DIHE + +!RESI TIP3 0.00 ! tip3p water model, generate using noangle nodihedral +!GROUP +!ATOM OH2 OGTIP3 -0.834 +!ATOM H1 HGTIP3 0.417 +!ATOM H2 HGTIP3 0.417 +!BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake +!ANGLE H1 OH2 H2 ! required +!ACCEPTOR OH2 +!PATCHING FIRS NONE LAST NONE + +!protein model compounds +!toppar_all22_model_aliphatic.str +RESI ACET -1.00 ! C2H3O2 acetate, K. Kuczera +GROUP +ATOM C1 CG331 -0.37 +ATOM C2 CG2O3 0.62 ! H1 O1 (-) +ATOM H1 HGA3 0.09 ! | / +ATOM H2 HGA3 0.09 ! H2--C1--C2 +ATOM H3 HGA3 0.09 ! | \\ +ATOM O1 OG2D2 -0.76 ! H3 O2 +ATOM O2 OG2D2 -0.76 +BOND C1 H1 C1 H2 C1 H3 +BOND C1 C2 C2 O1 +DOUBLE C2 O2 +IMPR C2 O2 O1 C1 +IC O1 C2 C1 H1 0.00 0.00 0.0 0.00 0.00 +IC C2 H1 *C1 H2 0.00 0.00 120.0 0.00 0.00 +IC C2 H1 *C1 H3 0.00 0.00 -120.0 0.00 0.00 +IC C1 O1 *C2 O2 0.00 0.00 180.0 0.00 0.00 +PATC FIRS NONE LAST NONE + +RESI PROA -1.00 ! C3H5O2 propionic acid +GROUP +ATOM C2 CG321 -0.28 +ATOM C1 CG2O3 0.62 ! H21 O1 (-) +ATOM H21 HGA2 0.09 ! | / +ATOM H22 HGA2 0.09 ! H22-C2--C1 + ! | \\ +ATOM O1 OG2D2 -0.76 ! | O2 +ATOM O2 OG2D2 -0.76 !H31--C3 +GROUP ! | \ +ATOM C3 CG331 -0.27 ! H32 H33 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND C1 C2 C2 C3 C1 O1 +BOND C2 H21 C2 H22 +BOND C3 H31 C3 H32 C3 H33 +DOUBLE C1 O2 +IMPR C1 O2 O1 C2 + +IC O1 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C2 C1 O2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000 +IC O1 C2 *C1 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI GUAN 1.00 ! CH6N3 guandinium, K. Kuczera +GROUP +ATOM C CG2N1 0.64 ! H11 H12 +ATOM N1 NG2P1 -0.80 ! \ / +ATOM H11 HGP2 0.46 ! N1 (+) +ATOM H12 HGP2 0.46 ! || +ATOM N2 NG2P1 -0.80 ! C +ATOM H21 HGP2 0.46 ! / \ +ATOM H22 HGP2 0.46 ! H21-N2 N3-H31 +ATOM N3 NG2P1 -0.80 ! | | +ATOM H31 HGP2 0.46 ! H22 H32 +ATOM H32 HGP2 0.46 +BOND C N2 C N3 +DOUBLE C N1 +BOND N1 H11 N1 H12 N2 H21 N2 H22 N3 H31 N3 H32 +IMPR C N2 N1 N3 +IC H11 N1 C N2 0.00 0.00 0.0 0.00 0.00 +IC H11 N1 C N3 0.00 0.00 180.0 0.00 0.00 +IC H12 N1 C N3 0.00 0.00 0.0 0.00 0.00 +IC H21 N2 C N1 0.00 0.00 0.0 0.00 0.00 +IC H22 N2 C N3 0.00 0.00 0.0 0.00 0.00 +IC H31 N3 C N1 0.00 0.00 0.0 0.00 0.00 +IC H32 N3 C N2 0.00 0.00 0.0 0.00 0.00 +PATC FIRS NONE LAST NONE + +RESI MGUA 1.00 ! C2H8N3 methyl-guanidinium +GROUP +ATOM C CG2N1 0.64 ! H11 H12 +ATOM N1 NG2P1 -0.80 ! \ / +ATOM H11 HGP2 0.46 ! N1 (+) +ATOM H12 HGP2 0.46 ! || +ATOM N2 NG2P1 -0.80 ! C HC1 +ATOM H21 HGP2 0.46 ! / \ / +ATOM H22 HGP2 0.46 ! H21-N2 N3--C2-HC2 +ATOM N3 NG2P1 -0.70 ! | | \ +ATOM H31 HGP2 0.44 ! H22 H31 HC3 +ATOM C2 CG334 0.11 +ATOM HC1 HGA3 0.09 +ATOM HC2 HGA3 0.09 +ATOM HC3 HGA3 0.09 +BOND C N2 C N3 +DOUBLE C N1 +BOND N1 H11 N1 H12 N2 H21 N2 H22 N3 H31 N3 C2 +BOND C2 HC1 C2 HC2 C2 HC3 +IMPR C N2 N1 N3 +IC H11 N1 C N2 0.00 0.00 0.0 0.00 0.00 +IC H11 N1 C N3 0.00 0.00 180.0 0.00 0.00 +IC H12 N1 C N3 0.00 0.00 0.0 0.00 0.00 +IC H21 N2 C N1 0.00 0.00 0.0 0.00 0.00 +IC H22 N2 C N3 0.00 0.00 0.0 0.00 0.00 +IC H31 N3 C N1 0.00 0.00 0.0 0.00 0.00 +IC C2 N3 C N1 0.00 0.00 180.0 0.00 0.00 +IC C N3 C2 HC1 0.00 0.00 0.0 0.00 0.00 +IC C N3 C2 HC2 0.00 0.00 120.0 0.00 0.00 +IC C N3 C2 HC3 0.00 0.00 240.0 0.00 0.00 +PATC FIRS NONE LAST NONE + +RESI GLYN 0.00 ! C2H5NO2 neutral glycine +GROUP +ATOM N NG321 -0.96 +ATOM HT1 HGPAM2 0.34 ! HT1 HT2 +ATOM HT2 HGPAM2 0.34 ! \ / +ATOM CA CG321 0.18 ! N +ATOM HA1 HGA2 0.05 ! | +ATOM HA2 HGA2 0.05 ! HA1-CA-HA2 +GROUP ! | +ATOM C CG2O2 0.75 ! C +ATOM OT1 OG2D1 -0.55 ! // \ +ATOM OT2 OG311 -0.63 ! OT1 OT2 +ATOM HO2 HGP1 0.43 ! | + ! HO2 + +BOND N CA CA C C OT2 OT2 HO2 +BOND N HT1 N HT2 CA HA1 CA HA2 +DOUBLE OT1 C +DONO HT1 N +DONO HT2 N +DONO HO2 OT2 +IMPR C CA OT1 OT2 +IC N CA C OT1 1.5010 119.00 88.76 126.10 1.2218 +IC N CA C OT2 1.5010 119.00 -111.57 113.44 1.3958 +IC OT1 OT2 *C CA 1.2218 117.44 -161.57 113.44 1.5780 +IC CA C OT2 HO2 1.5780 113.44 -168.97 107.16 0.9565 +IC C CA N HT1 1.5780 119.00 164.86 110.99 1.0023 +IC C CA N HT2 1.5780 119.00 -77.98 111.22 1.0030 +IC N C *CA HA1 1.5010 119.00 120.0 110.0 1.1 +IC N C *CA HA2 1.5010 119.00 -120.0 110.0 1.1 +PATCHING FIRS NONE LAST NONE + +RESI MAMM 1.00 ! CH6N methylammonium, K. Kuczera +GROUP +ATOM CE CG334 0.16 +ATOM NZ NG3P3 -0.30 ! HE1 HZ1 +ATOM HE1 HGA3 0.05 ! \ (+) | +ATOM HE2 HGA3 0.05 !HE2-CE---NZ--HZ2 +ATOM HE3 HGA3 0.05 ! / | +ATOM HZ1 HGP2 0.33 ! HE3 HZ3 +ATOM HZ2 HGP2 0.33 +ATOM HZ3 HGP2 0.33 + +BOND CE HE1 CE HE2 CE HE3 +BOND CE NZ NZ HZ1 NZ HZ2 NZ HZ3 +IC NZ HE3 *CE HE1 0.0000 0.00 120.00 0.00 0.0000 +IC NZ HE3 *CE HE2 0.0000 0.00 -120.00 0.00 0.0000 +IC HE3 CE NZ HZ3 0.0000 0.00 180.00 0.00 0.0000 +IC CE HZ3 *NZ HZ1 0.0000 0.00 120.00 0.00 0.0000 +IC CE HZ3 *NZ HZ2 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI EAMM 1.00 ! C2H8N ethylammonium, adm jr. +GROUP +ATOM CE CG324 0.21 +ATOM NZ NG3P3 -0.30 ! HE1 HZ1 +ATOM HE1 HGA2 0.05 ! \ (+) | +ATOM HE2 HGA2 0.05 !HE2-CE---NZ--HZ2 + ! / | +ATOM HZ1 HGP2 0.33 ! / HZ3 +ATOM HZ2 HGP2 0.33 ! C1-H13 +ATOM HZ3 HGP2 0.33 ! / \ +GROUP !H11 H12 +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +BOND CE HE1 CE HE2 CE C1 +BOND CE NZ NZ HZ1 NZ HZ2 NZ HZ3 +BOND C1 H11 C1 H12 C1 H13 + +IC H11 C1 CE NZ 0.0000 0.00 180.00 0.00 0.0000 +IC C1 NZ *CE HE1 0.0000 0.00 120.00 0.00 0.0000 +IC HE1 NZ *CE HE2 0.0000 0.00 -120.00 0.00 0.0000 +IC HE1 CE NZ HZ1 0.0000 0.00 180.00 0.00 0.0000 +IC HZ1 CE *NZ HZ2 0.0000 0.00 120.00 0.00 0.0000 +IC HZ1 CE *NZ HZ3 0.0000 0.00 -120.00 0.00 0.0000 +IC HE1 CE C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 CE *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 CE *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI ACEH 0.00 ! C2H4O2 acetic acid, ADM jr. +GROUP +ATOM C2 CG331 -0.30 +ATOM C1 CG2O2 0.75 ! H21 O2 +ATOM H21 HGA3 0.09 ! \ // +ATOM H22 HGA3 0.09 ! H22-C2--C1 +ATOM H23 HGA3 0.09 ! / \ +ATOM O2 OG2D1 -0.55 ! H23 O1-HO1 +ATOM O1 OG311 -0.60 +ATOM HO1 HGP1 0.43 +BOND C1 O1 O1 HO1 C1 C2 C2 H21 C2 H22 C2 H23 +DOUBLE C1 O2 +IMPR C1 C2 O2 O1 +DONO BLNK HO1 ! O1 +ACCE O1 +ACCE O2 +IC O2 C1 C2 H21 0.0000 0.0000 0.0000 0.0000 0.0000 +IC HO1 O1 C1 O2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC HO1 O1 C1 C2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O1 C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O1 C1 C2 H22 0.0000 0.0000 60.0000 0.0000 0.0000 +IC O1 C1 C2 H23 0.0000 0.0000 -60.0000 0.0000 0.0000 + +RESI MEOH 0.00 ! CH4O methanol, adm jr. +GROUP +ATOM CB CG331 -0.04 ! H11 +ATOM OG OG311 -0.65 ! \ +ATOM HG1 HGP1 0.42 ! H12--C1--O1 +ATOM HB1 HGA3 0.09 ! / \ +ATOM HB2 HGA3 0.09 ! H13 HO1 +ATOM HB3 HGA3 0.09 +BOND CB OG OG HG1 +BOND CB HB1 CB HB2 CB HB3 +DONO HG1 OG +ACCE OG +! only for analysis +IC HG1 OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OG HB1 *CB HB2 0.0000 0.0000 120.0000 0.0000 0.0000 +IC OG HB1 *CB HB3 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI METO -1.00 ! CH3O methoxide, adm jr. +GROUP ! order of atoms to match that used in ab initio +ATOM CB CG331 -0.41 ! HB1 +ATOM OG OG312 -0.92 ! \ + ! HB2--CB--OG (-) +ATOM HB1 HGA3 0.11 ! / +ATOM HB2 HGA3 0.11 ! HB3 +ATOM HB3 HGA3 0.11 +BOND CB OG +BOND CB HB1 CB HB2 CB HB3 +ACCE OG +! only for analysis +IC HB2 OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OG HB2 *CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OG CB HB1 HB2 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI ETOH 0.00 ! C2H6O Ethanol, adm jr. +GROUP +ATOM C1 CG321 0.05 ! H21 H11 H12 +ATOM O1 OG311 -0.65 ! \ \ / +ATOM HO1 HGP1 0.42 ! H22--C2--C1 +ATOM H11 HGA2 0.09 ! / \ +ATOM H12 HGA2 0.09 ! H23 O1--HO1 +GROUP +ATOM C2 CG331 -0.27 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 +BOND C1 C2 C1 O1 C1 H11 C1 H12 O1 HO1 +BOND C2 H21 C2 H22 C2 H23 +DONO HO1 O1 +ACCE O1 +! for ic build +IC O1 C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C1 H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C1 H21 *C2 H23 0.0000 0.0000 240.0000 0.0000 0.0000 +IC O1 C2 *C1 H11 0.0000 0.0000 240.0000 0.0000 0.0000 +IC O1 C2 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C2 C1 O1 HO1 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI ETO -1.00 ! C2H5O Ethoxide, adm jr. +GROUP +ATOM OG OG312 -0.92 ! HA1 HB1 HB2 +ATOM CB CG321 -0.30 ! \ \ / +ATOM CA CG331 -0.27 ! HA2--CA--CB +ATOM HB1 HGA2 0.11 ! / \ +ATOM HB2 HGA2 0.11 ! HA3 OG (-) +ATOM HA1 HGA3 0.09 +ATOM HA2 HGA3 0.09 +ATOM HA3 HGA3 0.09 +BOND CA CB CB OG CB HB1 CB HB2 +BOND CA HA1 CA HA2 CA HA3 +ACCE OG +! for ic build +IC CB CA HA1 HA2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA OG CB HB2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA OG CB HB3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000 +IC HA1 CA CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000 +IC HA1 CA CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000 + +RESI PRO2 0.00 ! C3H8O 2-propanol, adm jr. +GROUP +ATOM C2 CG311 0.14 ! H12 H13 H33 H32 +ATOM O2 OG311 -0.65 ! \ / \ / +ATOM HO2 HGP1 0.42 ! H11--C1 C3--H31 +ATOM H21 HGA1 0.09 ! \ / +GROUP ! C2 +ATOM C1 CG331 -0.27 ! / \ +ATOM H11 HGA3 0.09 ! O2 H21 +ATOM H12 HGA3 0.09 ! | +ATOM H13 HGA3 0.09 ! HO2 +GROUP +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 +BOND C1 C2 C2 C3 C2 O2 C2 H21 O2 HO2 +BOND C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33 +DONO HO2 O2 +ACCE O2 +IC C1 C2 C3 H31 0.0000 0.000 180.0000 0.000 0.0000 +IC C2 H31 *C3 H32 0.0000 0.000 120.0000 0.000 0.0000 +IC C2 H31 *C3 H33 0.0000 0.000 -120.0000 0.000 0.0000 +IC C3 C2 C1 H11 0.0000 0.000 180.0000 0.000 0.0000 +IC C2 H11 *C1 H12 0.0000 0.000 120.0000 0.000 0.0000 +IC C2 H11 *C1 H13 0.0000 0.000 -120.0000 0.000 0.0000 +IC C1 C3 *C2 O2 0.0000 0.000 120.0000 0.000 0.0000 +IC C1 C3 *C2 H21 0.0000 0.000 -120.0000 0.000 0.0000 +IC C3 C2 O2 HO2 0.0000 0.000 180.0000 0.000 0.0000 + +RESI FORM 0.00 ! CH3NO formamide, adm jr. +GROUP +ATOM HA HGR52 0.08 +ATOM C CG2O1 0.42 ! O Hc +ATOM N NG2S2 -0.69 ! \\ / +ATOM HC HGP1 0.35 ! C--N +ATOM HT HGP1 0.35 ! / \ +ATOM O OG2D1 -0.51 ! HA Ht + +BOND C HA C N N HC N HT +DOUBLE C O +!BOND O DUM +IMPR C N O HA +! GAS PHASE GEOMETRY +!IC DUM O C N 1.00 90.0 0. 124.70 1.352 +!Gives strange error: +!IC O C N HC 1.2190 124.70 0. 118.50 1.0016 ! variable 1 +!IC HC N C HA 1.0016 118.50 180. 112.70 1.0980 ! variable 2 +!IC O C N HT 1.2190 124.70 180. 120.00 1.0015 ! variable 3 +!Works with IC param: +IC O C N HT 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O N *C HA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C HT *N HC 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI ACEM 0.00 ! C2H5NO acetamide, adm jr. +! the amide charges listed below are used in asparagine and glutamine +! if Hc and HT are made equivalent use N = -0.64, Hc = HT = 0.32 +GROUP +ATOM CC CG331 -0.27 +ATOM C CG2O1 0.55 ! HC1 Ht +ATOM N NG2S2 -0.62 ! \ / +ATOM HC HGP1 0.32 ! HC2--CC--C---N +ATOM HT HGP1 0.30 ! / || \ +ATOM O OG2D1 -0.55 ! HC3 O Hc +ATOM HC1 HGA3 0.09 +ATOM HC2 HGA3 0.09 +ATOM HC3 HGA3 0.09 +!atom dum dum 0.0 ! dummy for ic build +BOND C N N HC N HT +DOUBLE C O +BOND C CC CC HC1 CC HC2 CC HC3 +!BOND O DUM +IMPR C CC N O +! GAS PHASE GEOMETRY +IC HC1 CC C N 1.0832 113.80 180. 124.70 1.3523 +IC O C N HC 1.2012 124.70 0. 118.63 0.9929 ! variable 1 +IC O C N HT 1.2012 124.70 180. 120.92 0.9960 ! variable 3 +IC HC N C CC 1.0016 118.63 180. 115.65 1.5150 ! variable 2 +IC O C CC HC1 1.2012 123.27 0. 113.80 1.0832 +IC O C CC HC2 1.2012 123.27 120. 108.52 1.0836 +IC O C CC HC3 1.2012 123.27 300. 108.52 1.0836 + +RESI PRAM 0.00 ! C3H7NO propionamide, adm jr. +! the amide charges listed below are used in asparagine and glutamine +! if Hc and HT are made equivalent use N = -0.64, Hc = HT = 0.32 +GROUP +ATOM CC CG321 -0.18 +ATOM C CG2O1 0.55 ! HC1 Ht +ATOM N NG2S2 -0.62 ! \ / +ATOM HC HGP1 0.32 ! HC2--CC--C---N +ATOM HT HGP1 0.30 ! / || \ +ATOM O OG2D1 -0.55 ! / O Hc +ATOM HC1 HGA2 0.09 ! C1-H13 +ATOM HC2 HGA2 0.09 ! / \ +GROUP !H11 H12 +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +!atom dum dum 0.0 ! dummy for ic build +BOND C N N HC N HT +DOUBLE C O +BOND C CC CC HC1 CC HC2 CC C1 +BOND C1 H11 C1 H12 C1 H13 +!BOND O DUM +IMPR C CC N O +! GAS PHASE GEOMETRY +IC HC1 CC C N 1.0832 113.80 180. 124.70 1.3523 +IC O C N HC 1.2012 124.70 0. 118.63 0.9929 ! variable 1 +IC O C N HT 1.2012 124.70 180. 120.92 0.9960 ! variable 3 +IC HC N C CC 1.0016 118.63 180. 115.65 1.5150 ! variable 2 +IC O C CC HC1 1.2012 123.27 60. 113.80 1.0832 +IC O C CC HC2 1.2012 123.27 300. 108.52 1.0836 +IC O C CC C1 1.2012 123.27 180. 108.52 1.5000 +IC C CC C1 H11 0.0 0.0 180. 0.0 0.0 +IC C CC C1 H12 0.0 0.0 60. 0.0 0.0 +IC C CC C1 H13 0.0 0.0 300. 0.0 0.0 + + +RESI NMA 0.00 ! C3H7NO N-methylacetamide, Louis Kuchnir +GROUP +ATOM CL CG331 -0.27 +ATOM HL1 HGA3 0.09 +ATOM HL2 HGA3 0.09 +ATOM HL3 HGA3 0.09 +ATOM C CG2O1 0.51 +ATOM O OG2D1 -0.51 +ATOM N NG2S1 -0.47 +ATOM H HGP1 0.31 +ATOM CR CG331 -0.11 +ATOM HR1 HGA3 0.09 +ATOM HR2 HGA3 0.09 +ATOM HR3 HGA3 0.09 +BOND HL1 CL HL2 CL HL3 CL ! N-Methylacetamide: +BOND CL C C N N CR ! HL1\ O /HR1 +BOND N H ! HL2-- CL -- C -- N -- CR --HR2 +BOND HR1 CR HR2 CR HR3 CR ! HL3/ H \HR3 +DOUBLE C O +IMPR C CL N O + +IC O C N H 1.2233 122.84 180. 119.23 0.9933 ! variable 1 +IC H N C CL 0.9933 119.23 0. 116.25 1.5118 ! variable 8 +IC O C N CR 1.2233 122.84 0. 122.57 1.4488 ! variable 8 +IC N C CL HL1 1.3418 116.25 180. 109.3 1.109 ! variable 2 +IC N C CL HL2 1.3418 116.25 60. 109.3 1.109 ! variable 3 +IC N C CL HL3 1.3418 116.25 300. 109.3 1.109 ! variable 4 +IC C N CR HR1 1.3418 122.57 180. 110.7 1.113 ! variable 5 +IC C N CR HR2 1.3418 122.57 60. 110.7 1.113 ! variable 6 +IC C N CR HR3 1.3418 122.57 300. 110.7 1.113 ! variable 7 + +RESI AANM 0.00 ! C6H12N2O2 Ac-Ala-NMe, aka. alanine dipeptide +GROUP +ATOM CL CG331 -0.27 +ATOM HL1 HGA3 0.09 +ATOM HL2 HGA3 0.09 +ATOM HL3 HGA3 0.09 +GROUP +ATOM CLP CG2O1 0.51 +ATOM OL OG2D1 -0.51 +GROUP +ATOM NL NG2S1 -0.47 +ATOM HL HGP1 0.31 +ATOM CA CG311 0.07 +ATOM HA HGA1 0.09 +GROUP +ATOM CB CG331 -0.27 ! HL1 OL OR HR1 +ATOM HB1 HGA3 0.09 ! \ || HL HA || HR / +ATOM HB2 HGA3 0.09 ! \ || | | || | / +ATOM HB3 HGA3 0.09 ! HL2---CL--CLP--NL--CA--CRP--NR---CR---HR2 +GROUP ! / | \ +ATOM CRP CG2O1 0.51 ! / HB1--CB--HB3 \ +ATOM OR OG2D1 -0.51 ! HL3 | HR3 +GROUP ! HB2 +ATOM NR NG2S1 -0.47 +ATOM HR HGP1 0.31 +ATOM CR CG331 -0.11 +ATOM HR1 HGA3 0.09 +ATOM HR2 HGA3 0.09 +ATOM HR3 HGA3 0.09 + +BOND CL CLP CLP NL NL CA +BOND CA CRP CRP NR NR CR +DOUBLE CLP OL CRP OR +BOND NL HL NR HR +BOND CA HA CA CB +BOND CL HL1 CL HL2 CL HL3 +BOND CB HB1 CB HB2 CB HB3 +BOND CR HR1 CR HR2 CR HR3 +IMPR CLP CL NL OL +IMPR CRP CA NR OR + +IC CLP NL CA CRP 0.0 0.0 180.0 0.0 0.0 ! Phi +IC CA CLP *NL HL 0.0 0.0 180.0 0.0 0.0 +IC HL NL CA CRP 0.0 0.0 0.0 0.0 0.0 +IC NL CA CRP NR 0.0 0.0 180.0 0.0 0.0 ! Psi +IC CA NR *CRP OR 0.0 0.0 180.0 0.0 0.0 +IC NL CA CRP OR 0.0 0.0 0.0 0.0 0.0 +IC CL CLP NL CA 0.0 0.0 180.0 0.0 0.0 ! Omega Left +IC NL CL *CLP OL 0.0 0.0 180.0 0.0 0.0 +IC OL CLP NL CA 0.0 0.0 0.0 0.0 0.0 +IC CA CRP NR CR 0.0 0.0 180.0 0.0 0.0 ! Omega Right +IC CRP CR *NR HR 0.0 0.0 180.0 0.0 0.0 +IC NL CRP *CA HA 0.0 0.0 240.0 0.0 0.0 +IC NL CRP *CA CB 0.0 0.0 120.0 0.0 0.0 +IC HL1 CL CLP NL 0.0 0.0 180.0 0.0 0.0 +IC HL2 CL CLP NL 0.0 0.0 60.0 0.0 0.0 +IC HL3 CL CLP OL 0.0 0.0 120.0 0.0 0.0 +IC HA CA CB HB1 0.0 0.0 180.0 0.0 0.0 +IC NL CA CB HB2 0.0 0.0 180.0 0.0 0.0 +IC CRP CA CB HB3 0.0 0.0 180.0 0.0 0.0 +IC CRP NR CR HR1 0.0 0.0 180.0 0.0 0.0 +IC CRP NR CR HR2 0.0 0.0 60.0 0.0 0.0 +IC HR NR CR HR3 0.0 0.0 120.0 0.0 0.0 +IC CA CLP *NL HL 0.0 0.0 180.0 0.0 0.0 +IC CA NR *CRP OR 0.0 0.0 180.0 0.0 0.0 +IC HB1 HB2 *CB HB3 0.0 0.0 120.0 0.0 0.0 +IC HL1 HL2 *CL HL3 0.0 0.0 240.0 0.0 0.0 +IC HR1 HR2 *CR HR3 0.0 0.0 240.0 0.0 0.0 +IC HA CA NL HL 0.0 0.0 240.0 0.0 0.0 + +RESI MESH 0.00 ! CH4S methanethiol, DZUNG NGUYEN +GROUP +ATOM H1 HGA3 0.09 ! H1 +ATOM H2 HGA3 0.09 ! \ +ATOM H3 HGA3 0.09 ! H2--CM--S +ATOM CM CG331 -0.20 ! / \ +ATOM S SG311 -0.23 ! H3 H4 +ATOM H4 HGP3 0.16 +BOND CM H1 CM H2 CM H3 +BOND CM S S H4 +IC H1 CM S H4 0.00 0.00 0.0 0.00 0.00 +IC H2 CM S H4 0.00 0.00 120.0 0.00 0.00 +IC H3 CM S H4 0.00 0.00 240.0 0.00 0.00 +IC CM S H4 H1 0.00 0.00 0.0 0.00 0.00 +PATC FIRS NONE LAST NONE + +RESI MES1 -1.00 ! CH3S methylthiolate, adm jr. +GROUP +ATOM S SG302 -0.80 ! H11 +ATOM C1 CG323 -0.47 ! \ +ATOM H11 HGA3 0.09 ! H12--C1--S (-) +ATOM H12 HGA3 0.09 ! / +ATOM H13 HGA3 0.09 ! H13 + +BOND S C1 C1 H11 C1 H12 C1 H13 +IC BLNK H11 C1 S 0.0000 0.0000 60.0000 0.0000 0.0000 +IC S H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC S H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC H12 H13 *C1 H11 0.0000 0.0000 120.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI ETSH 0.00 ! C2H6S ethanethiol, Dzung Nguyen +GROUP +ATOM H1 HGA3 0.09 ! H1 H4 H5 +ATOM H2 HGA3 0.09 ! \ \ / +ATOM H3 HGA3 0.09 ! H2-CM1--CM2 +ATOM CM1 CG331 -0.27 ! / \ +GROUP ! H3 S3--H6 +ATOM H4 HGA2 0.09 +ATOM H5 HGA2 0.09 +ATOM CM2 CG321 -0.11 +ATOM S3 SG311 -0.23 +ATOM H6 HGP3 0.16 +BOND CM1 H1 CM1 H2 CM1 H3 +BOND CM1 CM2 CM2 H4 CM2 H5 +BOND CM2 S3 S3 H6 +IC H1 CM1 CM2 S3 0.00 0.00 60.0 0.0 0.0 +IC H2 CM1 CM2 S3 0.00 0.00 180.0 0.0 0.0 +IC H3 CM1 CM2 S3 0.00 0.00 300.0 0.0 0.0 +IC H1 CM1 CM2 H4 0.00 0.00 180.0 0.0 0.0 +IC H2 CM1 CM2 H4 0.00 0.00 300.0 0.0 0.0 +IC H3 CM1 CM2 H4 0.00 0.00 60.0 0.0 0.0 +IC H1 CM1 CM2 H5 0.00 0.00 300.0 0.0 0.0 +IC H2 CM1 CM2 H5 0.00 0.00 60.0 0.0 0.0 +IC H3 CM1 CM2 H5 0.00 0.00 180.0 0.0 0.0 +IC CM1 CM2 S3 H6 0.00 0.00 60.0 0.0 0.0 +IC H4 CM2 S3 H6 0.00 0.00 180.0 0.0 0.0 +IC H5 CM2 S3 H6 0.00 0.00 300.0 0.0 0.0 +PATCH FIRST NONE LAST NONE + +RESI ES1 -1.00 ! C2H5S ethylthiolate, adm jr. +GROUP +ATOM S SG302 -0.80 ! H21 H11 H12 +ATOM C1 CG323 -0.38 ! \ \ / +ATOM C2 CG331 -0.27 ! H22--C2--C1 +ATOM H21 HGA3 0.09 ! / \ +ATOM H22 HGA3 0.09 ! H23 S (-) +ATOM H23 HGA3 0.09 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +BOND S C1 C1 H11 C1 H12 C1 C2 +BOND C2 H21 C2 H22 C2 H23 +IC BLNK H11 C1 S 0.0000 0.00 0.00 109.72 1.8281 +IC S H11 *C1 H12 1.8281 109.72 118.35 105.91 1.1131 +IC S H11 *C1 C2 1.8281 109.72 -125.21 108.57 1.5315 +IC H12 C2 *C1 H11 1.1131 108.57 -114.71 108.57 1.1131 +IC S C1 C2 H21 1.8281 114.02 -180.00 110.65 1.1089 +IC S C1 C2 H22 1.8281 114.02 59.57 109.98 1.1111 +IC S C1 C2 H23 1.8281 114.02 -59.57 109.98 1.1111 +PATCH FIRST NONE LAST NONE + +RESI DMDS 0.00 ! C2H6S2 dimethyldisulfide, Dzung Nguyen +GROUP +ATOM H1 HGA3 0.09 +ATOM H2 HGA3 0.09 ! H1 +ATOM H3 HGA3 0.09 ! \ +ATOM CM1 CG331 -0.19 ! H2-CM1 +ATOM S2 SG301 -0.08 ! / \ +GROUP ! H3 S2--S3 H4 +ATOM S3 SG301 -0.08 ! \ / +ATOM CM4 CG331 -0.19 ! CM4-H5 +ATOM H4 HGA3 0.09 ! \ +ATOM H5 HGA3 0.09 ! H6 +ATOM H6 HGA3 0.09 +BOND H1 CM1 H2 CM1 H3 CM1 CM1 S2 +BOND S2 S3 S3 CM4 CM4 H4 CM4 H5 +BOND CM4 H6 +IC H1 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0 +IC H2 CM1 S2 S3 0.00 0.00 180.0 0.0 0.0 +IC H3 CM1 S2 S3 0.00 0.00 300.0 0.0 0.0 +IC CM1 S2 S3 CM4 0.00 0.00 90.0 0.0 0.0 +IC S2 S3 CM4 H4 0.00 0.00 60.0 0.0 0.0 +IC S2 S3 CM4 H5 0.00 0.00 180.0 0.0 0.0 +IC S2 S3 CM4 H6 0.00 0.00 300.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI DEDS 0.00 ! C4H10S2 diethyldisulfide, adm jr. +GROUP +ATOM H1 HGA2 0.09 +ATOM H2 HGA2 0.09 ! H1 + ! \ +ATOM CM1 CG321 -0.10 ! H2-CM1 +ATOM S2 SG301 -0.08 ! / \ +GROUP ! CM0 S2--S3 H4 +ATOM S3 SG301 -0.08 ! / | \ \ / +ATOM CM4 CG321 -0.10 !H01| H03 CM4-H5 +ATOM H4 HGA2 0.09 ! H02 \ +ATOM H5 HGA2 0.09 ! CM5-H53 +GROUP ! / \ +ATOM CM0 CG331 -0.27 ! H51 H52 +ATOM H01 HGA3 0.09 +ATOM H02 HGA3 0.09 +ATOM H03 HGA3 0.09 +GROUP +ATOM CM5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 + +BOND H1 CM1 H2 CM1 CM1 CM0 CM1 S2 +BOND S2 S3 S3 CM4 CM4 H4 CM4 H5 +BOND CM4 CM5 +BOND CM0 H01 CM0 H02 CM0 H03 +BOND CM5 H51 CM5 H52 CM5 H53 + +IC CM0 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0 +IC H1 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0 +IC H2 CM1 S2 S3 0.00 0.00 300.0 0.0 0.0 +IC CM0 CM1 S2 S3 0.00 0.00 180.0 0.0 0.0 +IC S2 CM1 CM0 H01 0.00 0.00 180.0 0.0 0.0 +IC S2 CM1 CM0 H02 0.00 0.00 60.0 0.0 0.0 +IC S2 CM1 CM0 H03 0.00 0.00 300.0 0.0 0.0 +IC CM1 S2 S3 CM4 0.00 0.00 90.0 0.0 0.0 +IC S2 S3 CM4 H4 0.00 0.00 60.0 0.0 0.0 +IC S2 S3 CM4 H5 0.00 0.00 300.0 0.0 0.0 +IC S2 S3 CM4 CM5 0.00 0.00 180.0 0.0 0.0 +IC S3 CM4 CM5 H51 0.00 0.00 180.0 0.0 0.0 +IC S3 CM4 CM5 H52 0.00 0.00 60.0 0.0 0.0 +IC S3 CM4 CM5 H53 0.00 0.00 300.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI EMS 0.00 ! C3H8S ethylmethylsulfide, Dzung Nguyen +GROUP +ATOM H1 HGA3 0.09 +ATOM H2 HGA3 0.09 ! H1 H4 H5 +ATOM H3 HGA3 0.09 ! \ \ / +ATOM CM1 CG331 -0.27 ! H2-CM1--CM2 H6 +GROUP ! \ / +ATOM H4 HGA2 0.09 ! S3--CM4-H7 +ATOM H5 HGA2 0.09 ! \ +ATOM CM2 CG321 -0.13 ! kevo: symmetrized H8 +ATOM S3 SG311 -0.10 ! kevo: symmetrized +ATOM CM4 CG331 -0.22 +ATOM H6 HGA3 0.09 +ATOM H7 HGA3 0.09 +ATOM H8 HGA3 0.09 +BOND CM1 H1 CM1 H2 CM1 H3 +BOND CM1 CM2 CM2 H4 CM2 H5 +BOND CM2 S3 S3 CM4 +BOND CM4 H6 CM4 H7 CM4 H8 +IC H1 CM1 CM2 S3 0.00 0.00 60.0 0.0 0.0 +IC H2 CM1 CM2 S3 0.00 0.00 180.0 0.0 0.0 +IC H3 CM1 CM2 S3 0.00 0.00 300.0 0.0 0.0 +IC H1 CM1 CM2 H4 0.00 0.00 180.0 0.0 0.0 +IC H2 CM1 CM2 H4 0.00 0.00 300.0 0.0 0.0 +IC H3 CM1 CM2 H4 0.00 0.00 60.0 0.0 0.0 +IC H1 CM1 CM2 H5 0.00 0.00 300.0 0.0 0.0 +IC H2 CM1 CM2 H5 0.00 0.00 60.0 0.0 0.0 +IC H3 CM1 CM2 H5 0.00 0.00 180.0 0.0 0.0 +IC CM1 CM2 S3 CM4 0.00 0.00 60.0 0.0 0.0 +IC H4 CM2 S3 CM4 0.00 0.00 180.0 0.0 0.0 +IC H5 CM2 S3 CM4 0.00 0.00 300.0 0.0 0.0 +IC CM2 S3 CM4 H6 0.00 0.00 60.0 0.0 0.0 +IC CM2 S3 CM4 H7 0.00 0.00 180.0 0.0 0.0 +IC CM2 S3 CM4 H8 0.00 0.00 300.0 0.0 0.0 +PATCH FIRST NONE LAST NONE + +RESI IMIA 0.00 ! C3H4N2 Imidazole, adm jr. +GROUP +ATOM CG CG2R51 -0.05 ! HD1 HE1 +ATOM HG HGR52 0.09 ! | / +ATOM CD2 CG2R51 0.22 ! ND1--CE1 +ATOM HD2 HGR52 0.10 ! / || +ATOM ND1 NG2R51 -0.36 ! HG-CG || +ATOM HD1 HGP1 0.32 ! \\ || +ATOM CE1 CG2R53 0.25 ! CD2--NE2 +ATOM HE1 HGR52 0.13 ! | +ATOM NE2 NG2R50 -0.70 ! HD2 + +BOND NE2 CD2 ND1 CG CE1 ND1 +BOND CG HG +DOUBLE NE2 CE1 CD2 CG +BOND ND1 HD1 CD2 HD2 CE1 HE1 +DONO HD1 ND1 +ACCE NE2 +! for analysis +DONO HE1 CE1 +DONO HG CG +ACCE CE1 +ACCE ND1 +ACCE CD2 +IC HG CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987 +IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071 +IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165 +IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758 +IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854 +IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421 +IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987 +IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879 +IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770 +IC HG CG CD2 HD2 1.5421 131.52 -48.16 118.30 1.0902 + +RESI MIMI 0.00 ! C4H6N2 4-methylimidazole, adm jr. +GROUP +ATOM ND1 NG2R51 -0.36 ! HD1 HE1 +ATOM HD1 HGP1 0.32 ! | / +ATOM CG CG2R51 -0.05 ! HB1 ND1--CE1 +ATOM CB CG331 -0.18 ! | / || +ATOM HB1 HGA3 0.09 ! HB2-CB-CG || +ATOM HB2 HGA3 0.09 ! | \\ || +ATOM HB3 HGA3 0.09 ! HB3 CD2--NE2 +GROUP ! | +ATOM NE2 NG2R50 -0.70 ! HD2 +ATOM CD2 CG2R51 0.22 +ATOM HD2 HGR52 0.10 +ATOM CE1 CG2R53 0.25 +ATOM HE1 HGR52 0.13 +BOND NE2 CD2 ND1 CG CE1 ND1 +BOND CG CB +DOUBLE NE2 CE1 CD2 CG +BOND ND1 HD1 CD2 HD2 CE1 HE1 +BOND CB HB1 CB HB2 CB HB3 +DONO HD1 ND1 +ACCE NE2 +IC CB CG ND1 CE1 1.5421 122.67 180.0 109.79 1.2987 +IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071 +IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165 +IC CD2 NE2 CE1 HE1 1.3165 105.82 180.0 119.57 1.0879 +IC NE2 CE1 ND1 HD1 1.3071 110.31 180.0 123.39 0.9770 +IC CB CG CD2 HD2 1.5421 131.52 0.0 118.30 1.0902 +IC CD2 CG CB HB1 0.0 0.0 0.0 0.0 0.0 +IC CD2 CG CB HB2 0.0 0.0 120.0 0.0 0.0 +IC CD2 CG CB HB3 0.0 0.0 240.0 0.0 0.0 +!IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987 +!IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758 +!IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854 +!IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421 +!Multiple errors corrected. + +RESI EIMI 0.00 ! C5H8N2 4-ethylimidazole, adm jr. +GROUP +ATOM CA CG331 -0.27 ! Optimized charges to minimize group size +ATOM HA1 HGA3 0.09 +ATOM HA2 HGA3 0.09 +ATOM HA3 HGA3 0.09 +GROUP +ATOM ND1 NG2R51 -0.36 ! HD1 HE1 +ATOM HD1 HGP1 0.32 ! | / +ATOM CG CG2R51 -0.05 ! HA1 HB1 ND1--CE1 +ATOM CB CG321 -0.09 ! \ | / || +ATOM HB1 HGA2 0.09 ! HA2-CA--CB-CG || +ATOM HB2 HGA2 0.09 ! / | \\ || +GROUP ! HA3 HB2 CD2--NE2 +ATOM NE2 NG2R50 -0.70 ! | +ATOM CD2 CG2R51 0.22 ! HD2 +ATOM HD2 HGR52 0.10 +ATOM CE1 CG2R53 0.25 +ATOM HE1 HGR52 0.13 +BOND NE2 CD2 ND1 CG CE1 ND1 +BOND CG CB +DOUBLE NE2 CE1 CD2 CG +BOND ND1 HD1 CD2 HD2 CE1 HE1 +BOND CB HB1 CB HB2 CB CA +BOND CA HA1 CA HA2 CA HA3 +DONO HD1 ND1 +ACCE NE2 +IC CB CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987 +IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071 +IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165 +IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758 +IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854 +IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421 +IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987 +IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879 +IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770 +IC CG NE2 *CD2 HD2 0.0 0.0 180.0 0.0 0.0 +IC ND1 CD2 *CG CB 0.0 0.0 180.0 0.0 0.0 +IC CD2 CG CB CA 0.0 0.0 240.0 0.0 0.0 +IC CA CG *CB HB1 0.0 0.0 120.0 0.0 0.0 +IC CA CG *CB HB2 0.0 0.0 -120.0 0.0 0.0 +IC CG CB CA HA1 0.0 0.0 180.0 0.0 0.0 +IC HA1 CB *CA HA2 0.0 0.0 120.0 0.0 0.0 +IC HA1 CB *CA HA3 0.0 0.0 -120.0 0.0 0.0 + +RESI IMIM 1.00 ! C3H5N2 Imidazolium, adm jr. +GROUP +ATOM CG CG2R51 0.19 ! HD1 HE1 +ATOM HG HGR52 0.13 ! | / +ATOM CD2 CG2R51 0.19 ! ND1--CE1 +ATOM HD2 HGR52 0.13 ! / || +GROUP ! HG-CG || +ATOM ND1 NG2R52 -0.51 ! \\ || +ATOM HD1 HGP2 0.44 ! CD2--NE2 (+) +ATOM NE2 NG2R52 -0.51 ! | \ +ATOM HE2 HGP2 0.44 ! HD2 HE2 +ATOM CE1 CG2R53 0.32 +ATOM HE1 HGR53 0.18 +BOND NE2 CD2 ND1 CG CE1 ND1 +BOND CG HG +DOUBLE NE2 CE1 CD2 CG +BOND ND1 HD1 CD2 HD2 CE1 HE1 NE2 HE2 +DONO HD1 ND1 +DONO HE2 NE2 +IC HG CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987 +IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071 +IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165 +IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758 +IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854 +IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421 +IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987 +IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879 +IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770 +IC HG CG CD2 HD2 1.5421 131.52 -48.16 118.30 1.0902 +IC HE1 CE1 NE2 HE2 1.0879 125.00 0.00 125.00 1.0000 + +RESI EIMM 1.00 ! C5H9N2 Ethyl-Imidazolium, adm jr. +GROUP +ATOM CA CG331 -0.27 +ATOM HA1 HGA3 0.09 +ATOM HA2 HGA3 0.09 +ATOM HA3 HGA3 0.09 +GROUP +ATOM CB CG321 -0.05 ! HD1 HE1 +ATOM HB1 HGA2 0.09 ! | / +ATOM HB2 HGA2 0.09 ! HA1 HB1 ND1--CE1 +ATOM CG CG2R51 0.19 ! \ | / || +ATOM CD2 CG2R51 0.19 ! HA2-CA--CB-CG || +ATOM HD2 HGR52 0.13 ! / | \\ || +GROUP ! HA3 HB2 CD2--NE2(+) +ATOM ND1 NG2R52 -0.51 ! | \ +ATOM HD1 HGP2 0.44 ! HD2 HE2 +ATOM NE2 NG2R52 -0.51 +ATOM HE2 HGP2 0.44 +ATOM CE1 CG2R53 0.32 +ATOM HE1 HGR53 0.18 +BOND NE2 CD2 ND1 CG CE1 ND1 +BOND CG CB NE2 HE2 +DOUBLE CD2 CG NE2 CE1 +BOND ND1 HD1 CD2 HD2 CE1 HE1 +BOND CB HB1 CB HB2 CB CA +BOND CA HA1 CA HA2 CA HA3 +DONO HD1 ND1 +ACCE NE2 + +IC CA CB CG ND1 0.0000 0.00 180.00 0.00 0.0000 +IC HA1 CB *CA HA2 0.0000 0.00 120.00 0.00 0.0000 +IC HA1 CB *CA HA3 0.0000 0.00 -120.00 0.00 0.0000 +IC HA1 CA CB CG 0.0000 0.00 180.00 0.00 0.0000 +IC CG CA *CB HB1 0.0000 0.00 120.00 0.00 0.0000 +IC CG CA *CB HB2 0.0000 0.00 -120.00 0.00 0.0000 +IC CA CB CG ND1 0.0000 0.00 180.00 0.00 0.0000 +IC ND1 CB *CG CD2 0.0000 0.00 180.00 0.00 0.0000 +IC CB CG CD2 NE2 0.0000 0.00 180.00 0.00 0.0000 +IC NE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 +IC CB CG ND1 CE1 0.0000 0.00 180.00 0.00 0.0000 +IC CE1 CG *ND1 HD1 0.0000 0.00 180.00 0.00 0.0000 +IC CE1 CD2 *NE2 HE2 0.0000 0.00 180.00 0.00 0.0000 +IC NE2 ND1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 + +RESI BENZ 0.00 ! C6H6 benzene, adm jr. +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 ! HD1 HE1 +ATOM CD1 CG2R61 -0.115 ! | | +ATOM HD1 HGR61 0.115 ! CD1--CE1 +ATOM CD2 CG2R61 -0.115 ! / \ +ATOM HD2 HGR61 0.115 ! HG--CG CZ--HZ +ATOM CE1 CG2R61 -0.115 ! \ / +ATOM HE1 HGR61 0.115 ! CD2--CE2 +ATOM CE2 CG2R61 -0.115 ! | | +ATOM HE2 HGR61 0.115 ! HD2 HE2 +ATOM CZ CG2R61 -0.115 +ATOM HZ HGR61 0.115 +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ HZ +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI EBEN 0.00 ! C8H10 ethylbenzene, adm jr. +GROUP +ATOM CG CG2R61 0.000 + ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 !HA1 HB1 CD1--CE1 +ATOM HD1 HGR61 0.115 ! \ | / \ +GROUP !HA2-CA--CB--CG CZ--HZ +ATOM CD2 CG2R61 -0.115 ! / | \ / +ATOM HD2 HGR61 0.115 !HA3 HB2 CD2--CE2 +GROUP ! | | +ATOM CE1 CG2R61 -0.115 ! HD2 HE2 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CZ CG2R61 -0.115 +ATOM HZ HGR61 0.115 +GROUP +ATOM CB CG321 -0.18 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CA CG331 -0.27 +ATOM HA1 HGA3 0.09 +ATOM HA2 HGA3 0.09 +ATOM HA3 HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG CB CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ HZ +BOND CB HB1 CB HB2 CB CA +BOND CA HA1 CA HA2 CA HA3 + +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG CB 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD2 CG CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CD2 CG CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000 +IC CD2 CG CB CA 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC CG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000 + +RESI PHEN 0.00 ! C6H6O phenol, adm jr. +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 ! CD1--CE1 +ATOM HD1 HGR61 0.115 ! // \\ +GROUP ! HG--CG CZ--OH +ATOM CD2 CG2R61 -0.115 ! \ / \ +ATOM HD2 HGR61 0.115 ! CD2==CE2 HH +GROUP ! | | +ATOM CE1 CG2R61 -0.115 ! HD2 HE2 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CZ CG2R61 0.11 +ATOM OH OG311 -0.53 +ATOM HH HGP1 0.42 +BOND CD2 CG CE1 CD1 +BOND CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ OH OH HH +DOUBLE CD1 CG CE2 CD2 CZ CE1 +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CZ OH HH 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI EPHE 0.00 ! C8H10O p-ethylphenol, adm jr. +GROUP +ATOM CG CG2R61 0.00 + ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 !HA1 HB1 CD1--CE1 +ATOM HD1 HGR61 0.115 ! \ | / \ +GROUP !HA2-CA--CB--CG CZ--OH +ATOM CD2 CG2R61 -0.115 ! / | \ / \ +ATOM HD2 HGR61 0.115 !HA3 HB2 CD2--CE2 HH +GROUP ! | | +ATOM CE1 CG2R61 -0.115 ! HD2 HE2 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CZ CG2R61 0.11 +ATOM OH OG311 -0.53 +ATOM HH HGP1 0.42 +GROUP +ATOM CB CG321 -0.18 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CA CG331 -0.27 +ATOM HA1 HGA3 0.09 +ATOM HA2 HGA3 0.09 +ATOM HA3 HGA3 0.09 + +BOND CD2 CG CE1 CD1 +BOND CZ CE2 +BOND CG CB CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ OH OH HH +BOND CB HB1 CB HB2 CB CA +BOND CA HA1 CA HA2 CA HA3 +DOUBLE CD1 CG CE2 CD2 CZ CE1 + +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG CB 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CZ OH HH 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD2 CG CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CD2 CG CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000 +IC CD2 CG CB CA 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC CG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000 + +RESI PHEO -1.00 ! C6H5O phenoxide, adm jr. +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 ! CD1--CE1 +ATOM HD1 HGR61 0.115 ! / \ +GROUP ! HG--CG CZ--OH (-) +ATOM CD2 CG2R61 -0.115 ! \ / +ATOM HD2 HGR61 0.115 ! CD2--CE2 +GROUP ! | | +ATOM CE1 CG2R61 -0.60 ! HD2 HE2 +ATOM HE1 HGR61 0.28 +ATOM CE2 CG2R61 -0.60 +ATOM HE2 HGR61 0.28 +ATOM CZ CG2R61 0.40 +ATOM OH OG312 -0.76 +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ OH +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI APNH 0.00 ! C7H12N2O2 acetyl-prolineamide (aka AP2, APAM), R. Dunbrack + + !HY1 HY2 HY3 +ATOM N NG2S0 -0.29 ! \ | / +ATOM CA CG3C51 0.02 ! CAY +ATOM CB CG3C52 -0.18 ! | +ATOM CG CG3C52 -0.18 ! OY=CY HD1 HD2 +ATOM CD CG3C52 0.00 ! \ \ / +ATOM CY CG2O1 0.51 ! N---CD HG1 +ATOM OY OG2D1 -0.51 ! | \ / +ATOM C CG2O1 0.51 ! | CG +ATOM HA HGA1 0.09 ! | / \ +ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2 +ATOM HB2 HGA2 0.09 ! | / \ +ATOM HG1 HGA2 0.09 ! | HB1 HB2 +ATOM HG2 HGA2 0.09 ! O=C +ATOM HD1 HGA2 0.09 ! | +ATOM HD2 HGA2 0.09 ! NT +ATOM CAY CG331 -0.27 ! / \ +ATOM HY1 HGA3 0.09 ! HT1 HT2 +ATOM HY2 HGA3 0.09 +ATOM HY3 HGA3 0.09 +ATOM O OG2D1 -0.51 +ATOM NT NG2S2 -0.62 +ATOM HT1 HGP1 0.31 +ATOM HT2 HGP1 0.31 +BOND CY N CAY HY1 CAY HY2 CAY HY3 +BOND CY CAY N CA CA CB CB CG CG CD CD N +BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB +BOND C CA C NT NT HT1 NT HT2 +DOUBLE C O CY OY +IMPR CY CAY N OY +IMPR C CA NT O +DONOR HT1 NT +DONOR HT2 NT +ACCEPTOR OY CY +ACCEPTOR O C +! Improper ICs +IC CY CA *N CD 0.00 0.00 180.00 0.00 0.00 +IC N C *CA CB 0.00 0.00 120.00 0.00 0.00 +IC N C *CA HA 0.00 0.00 -120.00 0.00 0.00 +IC N CAY *CY OY 0.00 0.00 180.00 0.00 0.00 +! Backbone + Peptide bond IC's +IC OY CY N CA 0.00 0.00 0.00 0.00 0.00 !Omega +IC CAY CY N CA 0.00 0.00 180.00 0.00 0.00 !Omega +IC CY N CA C 0.00 120.64 -60.00 0.00 0.00 !Psi +IC N CA C NT 0.00 0.00 180.0 0.00 0.00 !Phi +IC CAY CY N CD 0.00 0.00 0.00 120.64 0.00 +IC CY N CD CG 0.00 0.00 168.60 103.28 0.00 +IC CY N CA CB 0.00 0.00 168.64 103.34 0.00 +! Ring IC's +IC N CA CB CG 0.00 103.34 29.25 103.67 0.00 +IC CA CB CG CD 0.00 103.67 -36.72 103.63 0.00 +IC CB CG CD N 0.00 103.63 29.50 103.28 0.00 +IC CG CD N CA 0.00 103.28 -11.61 112.90 0.00 +IC CD N CA CB 0.00 112.90 -11.17 103.34 0.00 +! Carbonyl IC's +IC CD N CA C 0.00 112.90 120.00 108.00 0.00 +! Hydrogen IC's +IC CD N CA HA 0.00 0.00 -120.00 108.00 0.00 +IC N CA CB HB1 0.00 0.00 120.00 108.00 0.00 +IC N CA CB HB2 0.00 0.00 -120.00 108.00 0.00 +IC CA CB CG HG1 0.00 0.00 120.00 108.00 0.00 +IC CA CB CG HG2 0.00 0.00 -120.00 108.00 0.00 +IC CB CG CD HD1 0.00 0.00 120.00 108.00 0.00 +IC CB CG CD HD2 0.00 0.00 -120.00 108.00 0.00 +IC NT CA *C O 0.00 0.00 180.00 0.00 0.00 +IC CA C NT HT2 0.00 0.00 180.00 0.00 0.00 +IC C HT2 *NT HT1 0.00 0.00 180.00 0.00 0.00 +IC OY CY CAY HY1 0.00 0.00 90.00 0.00 0.00 +IC CY HY1 *CAY HY2 0.00 0.00 120.00 0.00 0.00 +IC CY HY1 *CAY HY3 0.00 0.00 -120.00 0.00 0.00 + +RESI PDIP 0.00 ! C8H14N2O2 proline dipeptide + + !HY1 HY2 HY3 +ATOM N NG2S0 -0.29 ! \ | / +ATOM CA CG3C51 0.02 ! CAY +ATOM CB CG3C52 -0.18 ! | +ATOM CG CG3C52 -0.18 ! OY=CY HD1 HD2 +ATOM CD CG3C52 0.00 ! \ \ / +ATOM CY CG2O1 0.51 ! N---CD HG1 +ATOM OY OG2D1 -0.51 ! | \ / +ATOM C CG2O1 0.51 ! | CG +ATOM HA HGA1 0.09 ! | / \ +ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2 +ATOM HB2 HGA2 0.09 ! | / \ +ATOM HG1 HGA2 0.09 ! | HB1 HB2 +ATOM HG2 HGA2 0.09 ! O=C +ATOM HD1 HGA2 0.09 ! | +ATOM HD2 HGA2 0.09 ! NT +ATOM CAY CG331 -0.27 ! / \ +ATOM HY1 HGA3 0.09 ! HT1 CR-HR3 +ATOM HY2 HGA3 0.09 ! / \ +ATOM HY3 HGA3 0.09 ! HR1 HR2 +ATOM O OG2D1 -0.51 +ATOM NT NG2S1 -0.47 +ATOM HT1 HGP1 0.31 +ATOM CR CG331 -0.11 +ATOM HR1 HGA3 0.09 +ATOM HR2 HGA3 0.09 +ATOM HR3 HGA3 0.09 + +BOND CY N CAY HY1 CAY HY2 CAY HY3 +BOND CY CAY N CA CA CB CB CG CG CD CD N +BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB +BOND C CA C NT NT HT1 NT CR +BOND CR HR1 CR HR2 CR HR3 +DOUBLE C O CY OY +IMPR CY CAY N OY +IMPR C CA NT O +DONOR HT1 NT +ACCEPTOR OY CY +ACCEPTOR O C + +IC CAY CY N CA 1.4871 118.91 174.70 123.38 1.4590 +IC CY N CA C 1.3234 123.38 -72.54 111.46 1.5357 +IC N CA C NT 1.4590 111.46 117.46 121.78 1.3479 +IC CY CA *N CD 1.3234 123.38 176.71 112.56 1.4667 +IC N C *CA CB 1.4590 111.46 114.78 112.03 1.5409 +IC N C *CA HA 1.4590 111.46 -122.11 109.86 1.0785 +IC N CAY *CY OY 1.3234 118.91 -179.24 119.14 1.2260 +IC OY CY N CA 1.2260 121.95 -6.08 123.38 1.4590 +IC CAY CY N CA 1.4871 118.91 174.70 123.38 1.4590 +IC CY N CA C 1.3234 123.38 -72.54 111.46 1.5357 +IC N CA C NT 1.4590 111.46 117.46 121.78 1.3479 +IC CAY CY N CD 1.4871 118.91 -1.63 123.97 1.4667 +IC CY N CD CG 1.3234 123.97 171.81 105.08 1.5319 +IC CY N CA CB 1.3234 123.38 167.19 102.97 1.5409 +IC N CA CB CG 1.4590 102.97 30.57 104.52 1.5340 +IC CA CB CG CD 1.5409 104.52 -33.72 103.37 1.5319 +IC CB CG CD N 1.5340 103.37 23.86 105.08 1.4667 +IC CG CD N CA 1.5319 105.08 -4.88 112.56 1.4590 +IC CD N CA CB 1.4667 112.56 -16.10 102.97 1.5409 +IC CD N CA C 1.4667 112.56 104.17 111.46 1.5357 +IC CD N CA HA 1.4667 112.56 -133.77 109.94 1.0785 +IC N CA CB HB1 1.4590 102.97 153.44 113.27 1.1091 +IC N CA CB HB2 1.4590 102.97 -85.51 108.72 1.1129 +IC CA CB CG HG1 1.5409 104.52 82.51 109.30 1.1137 +IC CA CB CG HG2 1.5409 104.52 -155.89 112.80 1.1079 +IC CB CG CD HD1 1.5340 103.37 144.10 110.20 1.1134 +IC CB CG CD HD2 1.5340 103.37 -93.57 110.40 1.1126 +IC NT CA *C O 1.3479 121.78 179.58 119.57 1.2276 +IC CA C NT HT1 1.5357 121.78 -178.24 114.38 0.9952 +IC N CY CAY HY1 1.3234 118.91 177.72 108.99 1.1118 +IC HY1 CY *CAY HY2 1.1118 108.99 119.00 110.21 1.1099 +IC HY1 CY *CAY HY3 1.1118 108.99 -119.34 110.53 1.1094 +IC C HT1 *NT CR 1.3479 114.38 -176.13 117.94 1.4463 +IC C NT CR HR1 1.3479 127.54 -178.11 110.27 1.1125 +IC C NT CR HR2 1.3479 127.54 62.09 110.97 1.1130 +IC C NT CR HR3 1.3479 127.54 -58.81 110.79 1.1141 + +RESI PNH2 1.00 ! C5H11N2O prolineamide (aka TP2, PAMD), R. Dunbrack +ATOM N NG3P2 -0.07 +ATOM HN1 HGP2 0.24 +ATOM HN2 HGP2 0.24 +ATOM CD CG3C54 0.16 +ATOM CB CG3C52 -0.18 ! HN1 HD1 HD2 +ATOM CG CG3C52 -0.18 ! \ \ / +ATOM CA CG3C53 0.16 ! HN2--N---CD HG1 +ATOM C CG2O1 0.51 ! |(+) \ / +ATOM O OG2D1 -0.51 ! | CG +ATOM HA HGA1 0.09 ! | / \ +ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2 +ATOM HB2 HGA2 0.09 ! | / \ +ATOM HG1 HGA2 0.09 ! | HB1 HB2 +ATOM HG2 HGA2 0.09 ! O=C +ATOM HD1 HGA2 0.09 ! | +ATOM HD2 HGA2 0.09 ! NT +ATOM NT NG2S2 -0.62 ! / \ +ATOM HT1 HGP1 0.31 ! HT1 HT2 +ATOM HT2 HGP1 0.31 +BOND HN1 N HN2 N N CA CA CB CB CG CG CD CD N +BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB +BOND C CA C NT NT HT1 NT HT2 +DOUBLE C O +IMPR C CA NT O +DONOR HT1 NT +DONOR HT2 NT +DONOR HN1 N +DONOR HN2 N +ACCEPTOR O C +! Improper ICs +IC HN1 CA *N CD 0.00 0.00 120.00 0.00 0.00 +IC HN2 CA *N HN1 0.00 0.00 120.00 0.00 0.00 +IC N C *CA CB 0.00 0.00 120.00 0.00 0.00 +IC N C *CA HA 0.00 0.00 -120.00 0.00 0.00 +! Backbone + Peptide bond IC's +IC N CA C NT 0.00 0.00 180.0 0.00 0.00 !Phi +! Ring IC's +IC N CA CB CG 0.00 103.34 29.25 103.67 0.00 +IC CA CB CG CD 0.00 103.67 -36.72 103.63 0.00 +IC CB CG CD N 0.00 103.63 29.50 103.28 0.00 +IC CG CD N CA 0.00 103.28 -11.61 112.90 0.00 +IC CD N CA CB 0.00 112.90 -11.17 103.34 0.00 +! Carbonyl IC's +IC CD N CA C 0.00 112.90 120.00 108.00 0.00 +! Hydrogen IC's +IC CD N CA HA 0.00 0.00 -120.00 108.00 0.00 +IC N CA CB HB1 0.00 0.00 120.00 108.00 0.00 +IC N CA CB HB2 0.00 0.00 -120.00 108.00 0.00 +IC CA CB CG HG1 0.00 0.00 120.00 108.00 0.00 +IC CA CB CG HG2 0.00 0.00 -120.00 108.00 0.00 +IC CB CG CD HD1 0.00 0.00 120.00 108.00 0.00 +IC CB CG CD HD2 0.00 0.00 -120.00 108.00 0.00 +IC NT CA *C O 0.00 0.00 180.00 0.00 0.00 +IC CA C NT HT2 0.00 0.00 180.00 0.00 0.00 +IC C HT2 *NT HT1 0.00 0.00 180.00 0.00 0.00 + +RESI ETHA 0.00 ! C2H6 ethane +GROUP +ATOM H11 HGA3 0.09 ! H11 H21 +ATOM H12 HGA3 0.09 ! \ / +ATOM H13 HGA3 0.09 ! H12-C1--C2-H22 +ATOM C1 CG331 -0.27 ! / \ +GROUP ! H13 H23 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 +ATOM C2 CG331 -0.27 +BOND C1 H11 C1 H12 C1 H13 +BOND C1 C2 C2 H21 C2 H22 C2 H23 +IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 +IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 +IC H11 C1 C2 H21 0.00 0.00 180.0 0.0 0.0 +IC C1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 +IC C1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 + +RESI PRPA 0.00 ! C3H8 propane, adm jr. +GROUP +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM C1 CG331 -0.27 ! H11 H21 H31 +ATOM C2 CG321 -0.18 ! \ | / +ATOM H21 HGA2 0.09 ! H12-C1--C2--C3-H32 +ATOM H22 HGA2 0.09 ! / | \ +ATOM H31 HGA3 0.09 ! H13 H22 H33 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 +ATOM C3 CG331 -0.27 +BOND C1 H11 C1 H12 C1 H13 +BOND C1 C2 C2 H21 C2 H22 +BOND C2 C3 C3 H31 C3 H32 C3 H33 +IC C1 C2 C3 H31 0.00 0.00 180.0 0.0 0.0 +IC C2 H31 *C3 H32 0.00 0.00 120.0 0.0 0.0 +IC C2 H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0 +IC C3 C2 C1 H11 0.00 0.00 180.0 0.0 0.0 +IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 +IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 +IC C1 C3 *C2 H21 0.00 0.00 120.0 0.0 0.0 +IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.0 0.0 + +RESI BUTA 0.00 ! C4H10 butane +GROUP +ATOM H11 HGA3 0.09 ! H11 H21 H31 H41 +ATOM H12 HGA3 0.09 ! \ | | / +ATOM H13 HGA3 0.09 ! H12-C1--C2--C3--C4-H42 +ATOM C1 CG331 -0.27 ! / | | \ +GROUP ! H13 H22 H33 H43 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C2 CG321 -0.18 +GROUP +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C3 CG321 -0.18 +GROUP +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 +ATOM C4 CG331 -0.27 +BOND H11 C1 H12 C1 H13 C1 C1 C2 +BOND H21 C2 H22 C2 C2 C3 +BOND H31 C3 H32 C3 C3 C4 +BOND H41 C4 H42 C4 H43 C4 +IC C1 C2 C3 C4 0.00 0.00 180.0 0.0 0.0 +IC C3 C2 C1 H11 0.00 0.00 180.0 0.0 0.0 +IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 +IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 +IC C1 C3 *C2 H21 0.00 0.00 120.0 0.0 0.0 +IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.0 0.0 +IC C2 C4 *C3 H31 0.00 0.00 120.0 0.0 0.0 +IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.0 0.0 +IC C2 C3 C4 H41 0.00 0.00 180.0 0.0 0.0 +IC C3 H41 *C4 H42 0.00 0.00 120.0 0.0 0.0 +IC C3 H41 *C4 H43 0.00 0.00 -120.0 0.0 0.0 + +RESI IBUT 0.00 ! C4H10 Iso-butane, S. Fischer +GROUP +ATOM CT CG311 -0.09 ! H12 +ATOM HT HGA1 0.09 ! | +GROUP ! H11-C1-H13 +ATOM C1 CG331 -0.27 ! | +ATOM H11 HGA3 0.09 ! CT-HT +ATOM H12 HGA3 0.09 ! / \ +ATOM H13 HGA3 0.09 ! / \ +GROUP ! H21-C2 C3-H31 +ATOM C2 CG331 -0.27 ! / | | \ +ATOM H21 HGA3 0.09 ! H22 H23 H33 H32 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 +GROUP +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 +BOND CT C1 CT C2 CT C3 CT HT +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +IC C1 C2 *CT C3 0.00 0.00 120.0 0.0 0.0 +IC C1 C2 *CT HT 0.00 0.00 -120.0 0.0 0.0 +IC C2 CT C1 H11 0.00 0.00 180.0 0.0 0.0 +IC CT H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 +IC CT H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 +IC C1 CT C2 H21 0.00 0.00 180.0 0.0 0.0 +IC CT H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 +IC CT H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 +IC C1 CT C3 H31 0.00 0.00 180.0 0.0 0.0 +IC CT H31 *C3 H32 0.00 0.00 120.0 0.0 0.0 +IC CT H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0 + +RESI PENT 0.00 ! C5H12 pentane, adm jr. +GROUP +ATOM C1 CG331 -0.27 ! H11 H21 H31 H41 H51 +ATOM H11 HGA3 0.09 ! \ | | | / +ATOM H12 HGA3 0.09 ! H12-C1--C2--C3--C4--C5-H52 +ATOM H13 HGA3 0.09 ! / | | | \ +GROUP ! H13 H22 H33 H42 H53 +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +GROUP +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 +BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 +BOND C5 H52 C5 H53 +IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 H51 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 +IC C4 H51 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI OCOH 0.00 ! C8H18O OCTANOL +GROUP +ATOM C1 CG321 0.05 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM O1 OG311 -0.65 +ATOM HO1 HGP1 0.42 +GROUP +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +GROUP +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG321 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +GROUP +ATOM C6 CG321 -0.18 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 +GROUP +ATOM C7 CG321 -0.18 +ATOM H71 HGA2 0.09 +ATOM H72 HGA2 0.09 +GROUP +ATOM C8 CG331 -0.27 +ATOM H81 HGA3 0.09 +ATOM H82 HGA3 0.09 +ATOM H83 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C1 O1 O1 HO1 +BOND C1 H11 C1 H12 C2 H21 C2 H22 +BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 +BOND C5 H52 C6 H61 C6 H62 C7 H71 C7 H72 +BOND C8 H81 C8 H82 C8 H83 +IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C7 C8 H83 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 O1 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C8 *C7 H71 0.0000 0.00 120.00 0.00 0.0000 +IC C6 C8 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000 +IC C7 H83 *C8 H81 0.0000 0.00 120.00 0.00 0.0000 +IC C7 H83 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI CO2 0.00 ! CO2 Carbon Dioxide, John Straub +GROUP +ATOM C CG2O7 0.60 +ATOM OC1 OG2D5 -0.30 +ATOM OC2 OG2D5 -0.30 +BOND OC1 C OC2 C + +RESI CO3 -2.00 ! CO3 ionized carbonate, adm jr., aug 2001 +!As organic carbonates and carbamates are uncharged, we definitely want to use +!other (ester respectively amide?) atom typing for those. This leaves the atom +!typing for their (-1) counterparts undefined, but these are unstable anyway... +GROUP +ATOM C1 CG2O6 1.42 +ATOM O1 OG2D2 -1.14 +ATOM O2 OG2D2 -1.14 +ATOM O3 OG2D2 -1.14 + +BOND C1 O1 C1 O2 C1 O3 +! required for out-of-plane vibrations +IMPR C1 O1 O2 O3 +IC O2 O1 *C1 O3 0.0000 0.00 180.00 0.00 0.0000 +IC O3 O2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000 !redundant definition needed to enable seeding. + +RESI C3 0.00 ! C3H6 Cyclopropane Model Compound +GROUP ! JMW and CBP 16 April 2004 +ATOM C1 CG3C31 -0.18 +ATOM H11 HGA2 0.09 ! H11 H12 +ATOM H12 HGA2 0.09 ! \ / +GROUP ! C1 +ATOM C2 CG3C31 -0.18 ! / \ +ATOM H21 HGA2 0.09 ! H21--C2----C3--H31 +ATOM H22 HGA2 0.09 ! | | +GROUP ! H22 H32 +ATOM C3 CG3C31 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +BOND C1 C2 C2 C3 C3 C1 +BOND C1 H11 C1 H12 +BOND C2 H21 C2 H22 +BOND C3 H31 C3 H32 + +IC C1 C2 C3 H31 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C1 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C1 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 + +PATCHING FIRST NONE LAST NONE + +!toppar_all22_prot_aldehydes.str +!acetaldehyde additions, ssc & adm, jr., 2/01 +RESI AALD 0.00 ! C2H4O Acetaldehyde, adm, Oct 2008 +GROUP +ATOM HA HGR52 0.09 ! HB3 +ATOM C CG2O4 0.20 ! | +ATOM O OG2D1 -0.40 !HB1-CB-HB2 +ATOM CB CG331 -0.16 ! | +ATOM HB1 HGA3 0.09 ! O=C +ATOM HB2 HGA3 0.09 ! | +ATOM HB3 HGA3 0.09 ! HA + +BOND HA C C CB CB HB1 CB HB2 CB HB3 +DOUB C O +IMPR C CB O HA +ACCE O +IC O C CB HB1 1.2074 123.73 -0.46 108.58 1.1053 +IC HB2 CB C O 1.0625 110.65 118.23 123.73 1.2074 +IC HB3 CB C O 1.0898 105.98 -126.83 123.73 1.2074 +IC HA O *C CB 1.1347 126.86 -176.51 123.73 1.5462 +PATCHING FIRST NONE LAST NONE + +RESI PALD 0.00 ! C3H6O Propionaldehyde +GROUP +ATOM O OG2D1 -0.40 ! HG3 +ATOM C CG2O4 0.20 ! | +ATOM CB CG321 -0.07 !HG1-CG-HG2 +ATOM HB1 HGA2 0.09 ! | +ATOM HB2 HGA2 0.09 !HB1-CB-HB2 +ATOM HA HGR52 0.09 ! | +GROUP ! O=C +ATOM CG CG331 -0.27 ! | +ATOM HG1 HGA3 0.09 ! HA +ATOM HG2 HGA3 0.09 +ATOM HG3 HGA3 0.09 +BOND HA C C CB CB HB1 CB HB2 +BOND CB CG CG HG1 CG HG3 CG HG2 +DOUBLE C O +IMPR C CB O HA +ACCE O +IC O C CB CG 0.0 0.0 0.0 0.0 0.0 +IC CG CB C HA 0.0 0.0 180.0 0.0 0.0 +IC HB1 CB C O 0.0 0.0 120.0 0.0 0.0 +IC HB2 CB C O 0.0 0.0 -120.0 0.0 0.0 +IC C CB CG HG1 0.0 0.0 180.0 0.0 0.0 +IC C CB CG HG2 0.0 0.0 60.0 0.0 0.0 +IC C CB CG HG3 0.0 0.0 -60.0 0.0 0.0 +PATCHING FIRST NONE LAST NONE + +RESI CALD 0.00 ! C2H3ClO Chloroacetaldehyde +!KEVO: charges adjusted to reflect updated aldehyde AND aliphatic chlorine L-J. +!==> RE-OPTIMIZE!!! +GROUP ! CL +ATOM O OG2D1 -0.40 ! | +ATOM C CG2O4 0.20 !HB1-CB-HB2 +ATOM CB CG321 -0.03 ! | +ATOM HB1 HGA2 0.09 ! O=C +ATOM HB2 HGA2 0.09 ! | +ATOM CL CLGA1 -0.04 ! HA +ATOM HA HGR52 0.09 +BOND HA C C CB CB HB1 CB HB2 +BOND CB CL +DOUBLE C O +IMPR C CB O HA +ACCE O +IC O C CB CL 0.0 0.0 180.0 0.0 0.0 +IC CL CB C HA 0.0 0.0 0.0 0.0 0.0 +IC HA O *C CB 0.0 0.0 0.0 0.0 0.0 +IC CL C *CB HB1 0.0 0.0 120.0 0.0 0.0 +IC HB1 C *CB HB2 0.0 0.0 120.0 0.0 0.0 +PATCHING FIRST NONE LAST NONE + +!benzaldehyde additions, ssc & adm, jr., 2/01 +RESI BALD 0.00 ! C7H6O Benzaldehyde +GROUP +ATOM HA HGR52 0.08 ! HZ +ATOM C CG2O4 0.24 ! | +ATOM O OG2D1 -0.41 ! CZ +ATOM CG CG2R61 0.09 ! // \ +GROUP !HE1-CE1 CE2-HE2 +ATOM CD1 CG2R61 -0.115 ! | || +ATOM HD1 HGR61 0.115 !HD1-CD1 CD2-HD2 +GROUP ! \\ / +ATOM CE1 CG2R61 -0.115 ! CG +ATOM HE1 HGR61 0.115 ! | +GROUP ! O=C +ATOM CZ CG2R61 -0.115 ! | +ATOM HZ HGR61 0.115 ! HA +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +BOND HA C C CG CG CD1 CG CD2 +BOND CD1 HD1 CD2 HD2 CD1 CE1 CD2 CE2 +BOND CE1 HE1 CE2 HE2 CE1 CZ CE2 CZ +BOND CZ HZ +DOUBLE C O +IMPR C CG O HA +ACCE O +IC O C CG CD1 0.0 0.0 0.0 0.0 0.0 +IC HA O *C CG 0.0 0.0 180.0 0.0 0.0 +IC CD1 C *CG CD2 0.0 0.0 -177.9600 0.0 0.0 +IC C CG CD1 CE1 0.0 0.0 -177.3700 0.0 0.0 +IC CE1 CG *CD1 HD1 0.0 0.0 179.7000 0.0 0.0 +IC C CG CD2 CE2 0.0 0.0 177.2000 0.0 0.0 +IC CE2 CG *CD2 HD2 0.0 0.0 -178.6900 0.0 0.0 +IC CG CD1 CE1 CZ 0.0 0.0 -0.1200 0.0 0.0 +IC CZ CD1 *CE1 HE1 0.0 0.0 -179.6900 0.0 0.0 +IC CZ CD2 *CE2 HE2 0.0 0.0 -179.9300 0.0 0.0 +IC CE1 CE2 *CZ HZ 0.0 0.0 179.5100 0.0 0.0 +PATCHING FIRST NONE LAST NONE + +!toppar_all22_prot_fluoro_alkanes.str +RESI FETH 0.00 ! C2H5F fluoroethane, adm jr., 4/99 +GROUP +ATOM H13 HGA3 0.09 +ATOM C1 CG331 -0.21 +ATOM C2 CG322 -0.06 +ATOM F21 FGA1 -0.22 +ATOM H22 HGA6 0.11 +ATOM H23 HGA6 0.11 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +BOND C1 H11 C1 H12 C1 H13 +BOND C1 C2 +BOND C2 F21 C2 H22 C2 H23 +IC H13 C1 C2 F21 1.1111 110.55 180.00 109.78 1.3721 +IC H13 C1 C2 H22 1.1111 110.55 60.02 111.56 1.0839 +IC H13 C1 C2 H23 1.1111 110.55 -60.02 111.56 1.0839 +IC C1 C2 H22 H23 1.5188 111.56 -122.50 36.33 1.7464 +IC H13 C2 *C1 H11 1.1111 110.55 -120.29 110.55 1.1111 +IC H13 C2 *C1 H12 1.1111 110.55 120.29 110.55 1.1111 +PATC FIRS NONE LAST NONE + +RESI DFET 0.00 ! C2H4F2 difluoroethane, adm jr., 4/99 +GROUP +ATOM H13 HGA3 0.09 +ATOM C1 CG331 -0.23 +ATOM C2 CG312 0.24 +ATOM H21 HGA7 0.10 +ATOM F22 FGA2 -0.19 +ATOM F23 FGA2 -0.19 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +BOND C1 H11 C1 H12 C1 H13 +BOND C1 C2 +BOND C2 F23 C2 F22 C2 H21 +IC H13 C1 C2 H21 0.00 0.00 180.0 0.0 0.0 +IC C1 C2 F23 F22 0.00 0.00 0.0 0.0 0.0 +IC H13 C1 C2 F22 0.00 0.00 60.0 0.0 0.0 +IC H13 C1 C2 F23 0.00 0.00 -60.0 0.0 0.0 +IC H12 C1 C2 H21 0.00 0.00 -60.0 0.0 0.0 +IC H11 C1 C2 H21 0.00 0.00 60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TFET 0.00 ! C2H3F3 trifluoroethane +GROUP +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM C1 CG331 -0.20 +ATOM F21 FGA3 -0.15 +ATOM F22 FGA3 -0.15 +ATOM F23 FGA3 -0.15 +ATOM C2 CG302 0.38 +BOND C1 H11 C1 H12 C1 H13 +BOND C1 C2 C2 F21 C2 F22 C2 F23 +IC H13 C1 C2 F21 0.00 0.00 180.0 0.0 0.0 +IC C1 C2 F22 F23 0.00 0.00 0.0 0.0 0.0 +IC H13 C1 C2 F22 0.00 0.00 60.0 0.0 0.0 +IC H13 C1 C2 F23 0.00 0.00 -60.0 0.0 0.0 +IC H11 C1 C2 F21 0.00 0.00 60.0 0.0 0.0 +IC H12 C1 C2 F21 0.00 0.00 -60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TFE 0.00 ! C2H3F3O trifluoroethanol +GROUP +ATOM O1 OG311 -0.59 +ATOM HO1 HGP1 0.41 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM C1 CG321 0.08 +ATOM F21 FGA3 -0.14 +ATOM F22 FGA3 -0.14 +ATOM F23 FGA3 -0.14 +ATOM C2 CG302 0.34 +BOND C1 H11 C1 H12 C1 O1 O1 HO1 +BOND C1 C2 C2 F21 C2 F22 C2 F23 +IC HO1 O1 C1 C2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 C1 C2 F21 0.0000 0.00 180.00 0.00 0.0000 +IC F21 C1 *C2 F22 0.0000 0.00 120.00 0.00 0.0000 +IC F21 C1 *C2 F23 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +!toppar_all22_prot_pyridines.str +RESI PYR1 0.00 ! C5H5N pyridine, yin +GROUP +ATOM N1 NG2R60 -0.600 +ATOM C2 CG2R61 0.180 +ATOM C3 CG2R61 -0.115 +ATOM C4 CG2R61 -0.115 +ATOM C5 CG2R61 -0.115 +ATOM C6 CG2R61 0.180 +ATOM H2 HGR62 0.120 +ATOM H3 HGR61 0.115 +ATOM H4 HGR61 0.115 +ATOM H5 HGR61 0.115 +ATOM H6 HGR62 0.120 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1 +BOND C2 H2 C3 H3 C4 H4 C5 H5 C6 H6 + +IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C6 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 4AP2 0.00 ! C5H6N2 4-aminopyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 -0.115 +ATOM CG CG2R61 0.050 +ATOM CE2 CG2R61 0.180 +ATOM CD2 CG2R61 -0.115 +ATOM NG NG2S3 -0.850 +ATOM HE1 HGR62 0.120 +ATOM HD1 HGR61 0.115 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR62 0.120 +ATOM HG11 HGP4 0.400 +ATOM HG12 HGP4 0.400 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 +BOND CG NG NG HG11 NG HG12 + +IMPR NG HG12 HG11 CG + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG NG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD1 CG NG HG11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC HG11 CG *NG HG12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3APY 0.00 ! C5H6N2 3-aminopyridine, yin + +GROUP ! HD11 HD12 +ATOM CG CG2R61 -0.115 ! \ / +ATOM HG HGR61 0.115 ! ND1 HE1 +GROUP ! \ | +ATOM CD1 CG2R61 0.090 ! CD1--CE1 +ATOM ND1 NG2S3 -0.840 ! / \ +ATOM HD11 HGP4 0.370 ! HG--CG NZ +ATOM HD12 HGP4 0.380 ! \ / +GROUP ! CD2--CE2 +ATOM CD2 CG2R61 -0.115 ! | | +ATOM HD2 HGR61 0.115 ! HD2 HE2 +GROUP +ATOM CE1 CG2R61 0.180 +ATOM HE1 HGR62 0.120 +ATOM CE2 CG2R61 0.180 +ATOM HE2 HGR62 0.120 +ATOM NZ NG2R60 -0.600 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 CE1 HE1 +BOND CE2 HE2 +BOND CD1 ND1 ND1 HD11 ND1 HD12 + +IMPR ND1 HD12 HD11 CD1 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 ND1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CD1 ND1 HD11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC HD11 CD1 *ND1 HD12 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 + +RESI 34AP 0.00 ! C5H7N3 3,4-diaminopyridine, adm jr. +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 0.120 +ATOM CG CG2R61 0.070 +ATOM CE2 CG2R61 0.180 +ATOM CD2 CG2R61 -0.115 +ATOM ND1 NG2S3 -0.850 +ATOM NG NG2S3 -0.850 +ATOM HE1 HGR62 0.120 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR62 0.120 +ATOM HD11 HGP4 0.350 +ATOM HD12 HGP4 0.380 +ATOM HG11 HGP4 0.390 +ATOM HG12 HGP4 0.390 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CD2 HD2 CE1 HE1 +BOND CE2 HE2 +BOND CD1 ND1 ND1 HD11 ND1 HD12 +BOND CG NG NG HG11 NG HG12 + +IMPR ND1 HD12 HD11 CD1 +IMPR NG HG12 HG11 CG + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG NG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 ND1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD1 CG NG HG11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC HG11 CG *NG HG12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CE1 CD1 ND1 HD11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC HD11 CD1 *ND1 HD12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI 3CPY -1.00 ! C6H4NO2 pyridine-3-carboxylate (niacinate), yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 -0.10 +ATOM CG CG2R61 -0.155 +ATOM CE2 CG2R61 0.180 ! O1 HG +ATOM CD2 CG2R61 -0.115 ! \ | +ATOM HE1 HGR62 0.120 ! (-) ) CD3 CG +ATOM HG HGR61 0.155 ! / \ / \\ +ATOM HD2 HGR61 0.115 ! O2 CD1 CD2--HD2 +ATOM HE2 HGR62 0.120 ! || | +ATOM CD3 CG2O3 0.62 ! HE1--CE1 CE2--HE2 +ATOM O1 OG2D2 -0.76 ! \ // +ATOM O2 OG2D2 -0.76 ! NZ + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 CE1 HE1 +BOND CE2 HE2 +BOND CD1 CD3 CD3 O1 +DOUB CD3 O2 +IMPR CD3 O2 O1 CD1 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC O1 CD1 *CD3 O2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 + +RESI 3CB -1.00 ! C7H5O2 benzoate +GROUP +ATOM CZ CG2R61 -0.115 +ATOM CE1 CG2R61 -0.115 +ATOM CD1 CG2R61 -0.100 +ATOM CG CG2R61 -0.115 +ATOM CE2 CG2R61 -0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM HG HGR61 0.115 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR61 0.115 +ATOM HZ HGR61 0.115 +ATOM CD3 CG2O3 0.620 +ATOM O1 OG2D2 -0.760 +ATOM O2 OG2D2 -0.760 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 CD3 CD3 O1 +BOND CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ HZ +DOUB CD3 O2 +IMPR CD3 O2 O1 CD1 + +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC O1 CD1 *CD3 O2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 + +RESI 3FLP 0.00 ! C5H4FN 3-fluoropyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.220 +ATOM CD1 CG2R66 0.170 +ATOM CG CG2R61 -0.115 +ATOM CE2 CG2R61 0.180 +ATOM CD2 CG2R61 -0.115 +ATOM HE1 HGR62 0.120 +ATOM F1 FGR1 -0.210 !charge similar to difluorotoluene +ATOM HG HGR62 0.115 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR62 0.120 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD1 F1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 F1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3ALP 0.00 ! C6H5NO 3-pyridinecarboxaldehyde, 3-formylpyridine, nicotinaldehyde, yin +GROUP +ATOM NZ NG2R60 -0.600 ! H3 HG +ATOM CE1 CG2R61 0.180 ! \ | +ATOM CD1 CG2R61 0.09 ! CD3 CG +ATOM CG CG2R61 -0.115 ! // \ / \\ +ATOM CD2 CG2R61 -0.115 ! O1 CD1 CD2--HD2 +ATOM CE2 CG2R61 0.180 ! || | +ATOM HE1 HGR62 0.120 ! HE1--CE1 CE2--HE2 +ATOM HG HGR61 0.115 ! \ // +ATOM HD2 HGR61 0.115 ! NZ +ATOM HE2 HGR62 0.120 +ATOM CD3 CG2O4 0.24 !benzaldehyde +ATOM O1 OG2D1 -0.41 !benzaldehyde +ATOM H3 HGR52 0.08 !benzaldehyde + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 CE1 HE1 +BOND CE2 HE2 +BOND CD1 CD3 CD3 H3 +DOUB CD3 O1 + +IMPR CD3 CD1 O1 H3 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC O1 CD1 *CD3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 + +RESI 3HOP 0.000 ! C5H5NO 3-hydroxypyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CG CG2R61 -0.115 +ATOM CD2 CG2R61 -0.115 +ATOM CE2 CG2R61 0.180 +ATOM HE1 HGR62 0.120 +ATOM HG HGR61 0.115 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR62 0.120 +ATOM CD1 CG2R61 0.11 !phenol +ATOM OH OG311 -0.53 !phenol +ATOM HO1 HGP1 0.42 !phenol + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD1 OH CD2 HD2 +BOND CE1 HE1 CE2 HE2 OH HO1 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 OH 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC HO1 OH CD2 CE1 0.0000 0.0000 0.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3MEP 0.00 ! C6H7N 3-methylpyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 0.000 ! H32 H33 +ATOM CG CG2R61 -0.115 ! \ / +ATOM CD2 CG2R61 -0.115 ! H31--CD3 HE1 +ATOM CE2 CG2R61 0.180 ! \ | +ATOM HE1 HGR62 0.120 ! CD1--CE1 +ATOM HG HGR61 0.115 ! / \ +ATOM HD2 HGR61 0.115 ! HG--CG NZ +ATOM HE2 HGR62 0.120 ! \ / +ATOM CD3 CG331 -0.27 ! CD2--CE2 +ATOM H31 HGA3 0.09 ! | | +ATOM H32 HGA3 0.09 ! HD2 HE2 +ATOM H33 HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD1 CD3 CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND CD3 H31 CD3 H32 CD3 H33 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CD1 CD3 H31 0.0000 0.0000 60.0000 0.0000 0.0000 +IC CE1 CD1 CD3 H32 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CD1 CD3 H33 0.0000 0.0000 300.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3ETP 0.00 ! C7H9N ethylpyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 0.000 +ATOM CG CG2R61 -0.115 +ATOM CD2 CG2R61 -0.115 +ATOM CE2 CG2R61 0.180 +ATOM HE1 HGR62 0.120 +ATOM HG HGR61 0.115 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR62 0.120 +ATOM CD3 CG321 -0.18 !aliphatic, corresponds to new CT2, HA2 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM C2 CG331 -0.27 !aliphatic, corresponds to new CT3, HA3 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD1 CD3 CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND CD3 H11 CD3 H12 CD3 C2 +BOND H21 C2 H22 C2 H23 C2 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CD1 CD3 C2 0.0000 0.0000 90.0000 0.0000 0.0000 +IC CD1 C2 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CD1 C2 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC CD1 CD3 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD3 H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CD3 H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3BPY 0.00 ! C9H13N butylpyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 0.000 +ATOM CG CG2R61 -0.115 +ATOM CE2 CG2R61 0.180 +ATOM CD2 CG2R61 -0.115 +ATOM HE1 HGR62 0.120 +ATOM HG HGR61 0.115 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR62 0.120 +ATOM CD3 CG321 -0.18 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 CE1 HE1 CE2 HE2 +BOND CD1 CD3 CD3 H11 CD3 H12 +BOND CD3 C2 C2 C3 C3 C4 +BOND C2 H21 C2 H22 +BOND C3 H31 C3 H32 +BOND C4 H41 C4 H42 C4 H43 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CD1 CD3 C2 0.0000 0.0000 90.0000 0.0000 0.0000 +IC CD1 C2 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CD1 C2 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC CD1 CD3 C2 C3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD3 C3 *C2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CD3 C3 *C2 H22 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC CD3 C2 C3 C4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H31 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C2 C4 *C3 H32 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C2 C3 C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C3 H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3CYP 0.00 ! C6H4N2 3-Cyanopyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 ! N3C +ATOM CD1 CG2R61 0.100 ! \\\ +ATOM CG CG2R61 -0.115 ! C3N HE1 +ATOM CD2 CG2R61 -0.115 ! \ | +ATOM CE2 CG2R61 0.180 ! CD1--CE1 +ATOM HE1 HGR62 0.120 ! / \ +ATOM HG HGR61 0.115 ! HG--CG NZ +ATOM HD2 HGR61 0.115 ! \ / +ATOM HE2 HGR62 0.120 ! CD2--CE2 +ATOM C3N CG1N1 0.360 ! | | +ATOM N3C NG1T1 -0.460 ! HD2 HE2 +! Original charges after bringing HE1 and HE2 in line with the other pyridines. + +!ATOM NZ NG2R60 -0.600 +!ATOM CE1 CG2R61 0.180 ! N3C +!ATOM CD1 CG2R61 0.080 ! \\\ +!ATOM CG CG2R61 -0.120 ! C3N HE1 +!ATOM CD2 CG2R61 -0.115 ! \ | +!ATOM CE2 CG2R61 0.180 ! CD1--CE1 +!ATOM HE1 HGR62 0.120 ! / \ +!ATOM HG HGR61 0.140 ! HG--CG NZ +!ATOM HD2 HGR61 0.115 ! \ / +!ATOM HE2 HGR62 0.120 ! CD2--CE2 +!ATOM C3N CG1N1 0.360 ! | | +!ATOM N3C NG1T1 -0.460 ! HD2 HE2 +!! Partially optimized charges with +!! - Dipoles and H2O interactions substantially better +!! - DHvap slightly worse (but not really significant) +!! - Not transferable + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND CD1 C3N +BOND C3N N3C + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 C3N 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3C C3N CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3ACP 0.00 ! C7H7NO 3-acetylpyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 ! HC2 HC3 +ATOM CE1 CG2R61 0.180 ! \ / +ATOM CD1 CG2R61 0.070 ! HC1--CH3 HG +ATOM CG CG2R61 -0.115 ! \ | +ATOM CD2 CG2R61 -0.115 ! C CG +ATOM CE2 CG2R61 0.180 ! //\ / \\ +ATOM HE1 HGR62 0.120 ! O CD1 CD2--HD2 +ATOM HG HGR61 0.115 ! || | +ATOM HD2 HGR61 0.115 ! HE1--CE1 CE2--HE2 +ATOM HE2 HGR62 0.120 ! \ // +ATOM C CG2O5 0.360 ! NZ +ATOM O OG2D3 -0.470 +ATOM CH3 CG331 -0.230 !aliphatic, corresponds to new CT3, HA3 +ATOM HC1 HGA3 0.090 +ATOM HC2 HGA3 0.090 +ATOM HC3 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND CD1 C C CH3 +BOND HC1 CH3 HC2 CH3 HC3 CH3 +DOUB C O + +IMPR C CD1 CH3 O + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CH3 C CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CH3 CD1 *C O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O C CH3 HC1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O C CH3 HC2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC O C CH3 HC3 0.0000 0.0000 -60.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3NAP 0.00 ! C6H6N2O Really just unprotonated oxidized nicotinamide, +GROUP ! aka. "nicotinamide". Other correct names include: +ATOM NZ NG2R60 -0.600 ! 3-pyridinecarboxamide, 3-amidopyridine, +ATOM CE1 CG2R61 0.180 ! 3-(aminocarbonyl)pyridine, yin +ATOM CD1 CG2R61 -0.020 +ATOM CG CG2R61 -0.115 +ATOM CD2 CG2R61 -0.115 ! HT +ATOM CE2 CG2R61 0.180 ! / +ATOM HE1 HGR62 0.120 ! Hc--N HG +ATOM HG HGR61 0.115 ! \ | +ATOM HD2 HGR61 0.115 ! C CG +ATOM HE2 HGR62 0.120 ! //\ / \\ +ATOM C CG2O1 0.630 ! O CD1 CD2--HD2 +ATOM O OG2D1 -0.460 ! || | +ATOM N NG2S2 -0.900 ! HE1--CE1 CE2--HE2 +ATOM HC HGP1 0.390 ! \ // +ATOM HT HGP1 0.360 ! NZ + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND CD1 C C N +BOND HC N HT N +DOUB C O + +IMPR C CD1 N O + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N C CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N CD1 *C O 0.0000 0.0000 180.0000 0.0000 0.0000 +IC HC N C O 0.0000 0.0000 0.0000 0.0000 0.0000 +IC HT N C O 0.0000 0.0000 180.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3CAP 0.00 ! C6H7NO carbinol-pyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 0.000 +ATOM CG CG2R61 -0.115 +ATOM CD2 CG2R61 -0.115 +ATOM CE2 CG2R61 0.180 +ATOM HE1 HGR62 0.120 +ATOM HG HGR61 0.115 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR62 0.120 +GROUP +ATOM CD3 CG321 0.05 !aliphatic, corresponds to new CT2, HA2 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM OH OG311 -0.65 +ATOM HO HGP1 0.42 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND CD1 CD3 CD3 OH OH HO +BOND CD3 H11 CD3 H12 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC NZ CE1 CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CD1 CD3 OH 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD1 CD3 OH HO 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OH CD1 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC OH CD1 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI 3PHP 0.00 ! C11H9N 3-phenyl-pyridine, yin +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R67 0.000 +ATOM CG CG2R61 -0.115 +ATOM CD2 CG2R61 -0.115 +ATOM CE2 CG2R61 0.180 +ATOM HE1 HGR62 0.120 +ATOM HG HGR61 0.115 +ATOM HD2 HGR61 0.115 +ATOM HE2 HGR62 0.120 +ATOM CA1 CG2R67 0.000 +ATOM CA2 CG2R61 -0.115 +ATOM CA3 CG2R61 -0.115 +ATOM CA4 CG2R61 -0.115 +ATOM CA5 CG2R61 -0.115 +ATOM CA6 CG2R61 -0.115 +ATOM HA2 HGR61 0.115 +ATOM HA3 HGR61 0.115 +ATOM HA4 HGR61 0.115 +ATOM HA5 HGR61 0.115 +ATOM HA6 HGR61 0.115 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND CD1 CA1 CA1 CA2 CA2 CA3 +BOND CA3 CA4 CA4 CA5 CA6 CA5 +BOND CA6 CA1 +BOND CA2 HA2 CA3 HA3 CA4 HA4 +BOND CA5 HA5 CA6 HA6 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 CA1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CA2 CA1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CA3 CA2 CA1 CD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA4 CA3 CA2 CA1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CA5 CA4 CA3 CA2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CA6 CA5 CA4 CA3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CA1 CA3 *CA2 HA2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA2 CA4 *CA3 HA3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA3 CA5 *CA4 HA4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA4 CA6 *CA5 HA5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA5 CA1 *CA6 HA6 0.0000 0.0000 180.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 3BNP 0.00 ! C12H11N 3-benzyl-pyridine, yin +GROUP !methylene between rings +ATOM NZ NG2R60 -0.600 !1 +ATOM CE1 CG2R61 0.180 !2 +ATOM CD1 CG2R61 0.000 !3 +ATOM CG CG2R61 -0.115 !4 +ATOM CD2 CG2R61 -0.115 !5 +ATOM CE2 CG2R61 0.180 !6 +ATOM HE1 HGR62 0.120 !7 +ATOM HG HGR61 0.115 !8 +ATOM HD2 HGR61 0.115 !9 +ATOM HE2 HGR62 0.120 !10 +ATOM C CG321 -0.180 !11 +ATOM HC1 HGA2 0.090 !12 +ATOM HC2 HGA2 0.090 !13 +ATOM CA1 CG2R61 0.000 !14 +ATOM CA2 CG2R61 -0.115 !15 +ATOM CA3 CG2R61 -0.115 !16 +ATOM CA4 CG2R61 -0.115 !17 +ATOM CA5 CG2R61 -0.115 !18 +ATOM CA6 CG2R61 -0.115 !19 +ATOM HA2 HGR61 0.115 !20 +ATOM HA3 HGR61 0.115 !21 +ATOM HA4 HGR61 0.115 !22 +ATOM HA5 HGR61 0.115 !23 +ATOM HA6 HGR61 0.115 !24 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG HG CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND CD1 C C CA1 +BOND C HC1 C HC2 +BOND CA1 CA2 CA2 CA3 +BOND CA3 CA4 CA4 CA5 CA6 CA5 +BOND CA6 CA1 +BOND CA2 HA2 CA3 HA3 CA4 HA4 +BOND CA5 HA5 CA6 HA6 + +IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CD1 C CA1 0.0000 0.0000 90.0000 0.0000 0.0000 +IC CD1 C CA1 CA2 0.0000 0.0000 90.0000 0.0000 0.0000 +IC CA1 CD1 *C HC1 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CA1 CD1 *C HC2 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C CA1 CA2 CA3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA1 CA2 CA3 CA4 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CA2 CA3 CA4 CA5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CA3 CA4 CA5 CA6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CA1 CA3 *CA2 HA2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA2 CA4 *CA3 HA3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA3 CA5 *CA4 HA4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA4 CA6 *CA5 HA5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CA5 CA1 *CA6 HA6 0.0000 0.0000 180.0000 0.0000 0.0000 +PATCH FIRST NONE LAST NONE + +!toppar_all27_lipid_cholesterol.str +RESI CLOL 0.00 ! C27H46O cholesterol (name to avoid conflict with choline) +! atoms names correspond to the correct cholesterol nomenclature +GROUP +ATOM C3 CG311 0.14 +ATOM O3 OG311 -0.65 +ATOM H3' HGP1 0.42 +ATOM H3 HGA1 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H4A HGA2 0.09 +ATOM H4B HGA2 0.09 +GROUP +ATOM C5 CG2D1 0.00 +ATOM C6 CG2D1 -0.15 +ATOM H6 HGA4 0.15 +GROUP +ATOM C7 CG321 -0.18 +ATOM H7A HGA2 0.09 +ATOM H7B HGA2 0.09 +GROUP +ATOM C8 CG311 -0.09 +ATOM H8 HGA1 0.09 +GROUP +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 ! no hydrogen +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 ! OH Me21 C22 C24 Me26 +ATOM H2A HGA2 0.09 ! | \ / \ / \ / +ATOM H2B HGA2 0.09 ! C12 Me18 C20 C23 C25--Me27 +GROUP ! / \ | / +ATOM C20 CG311 -0.09 ! C11 C13---C17 +ATOM H20 HGA1 0.09 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM C21 CG331 -0.27 ! / \|/ \ / \ / +ATOM H21A HGA3 0.09 ! C2 C10 C8 C15 +ATOM H21B HGA3 0.09 ! | | | +ATOM H21C HGA3 0.09 ! C3 C5 C7 +GROUP ! / \ / \\ / +ATOM C22 CG321 -0.18 ! HO C4 C6 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 ! Cholesterol (CHL1) +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM C24 CG321 -0.18 !beyond this nomenclature may not be correct +ATOM H24A HGA2 0.09 +ATOM H24B HGA2 0.09 +GROUP +ATOM C25 CG311 -0.09 !c25 +ATOM H25 HGA1 0.09 +GROUP +ATOM C26 CG331 -0.27 !terminal methyl, c26 +ATOM H26A HGA3 0.09 +ATOM H26B HGA3 0.09 +ATOM H26C HGA3 0.09 +GROUP +ATOM C27 CG331 -0.27 !terminal methyl, c27 +ATOM H27A HGA3 0.09 +ATOM H27B HGA3 0.09 +ATOM H27C HGA3 0.09 + +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C2 C2 H2A C2 H2B +BOND C2 C1 C1 H1A C1 H1B +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 +BOND C5 C10 +BOND C10 C1 +BOND C10 C19 C19 H19A C19 H19B C19 H19C +DOUBLE C5 C6 +BOND C6 H6 +BOND C6 C7 C7 H7A C7 H7B +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 +BOND C13 C12 C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C13 C18 C18 H18A C18 H18B C18 H18C +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 +BOND C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 C24 C24 H24A C24 H24B +BOND C24 C25 C25 H25 +BOND C25 C26 C26 H26A C26 H26B C26 H26C +BOND C25 C27 C27 H27A C27 H27B C27 H27C +!ICs based on CHARMM optimized structure +IC C1 C2 C3 C4 1.5383 110.44 55.92 110.66 1.5367 +IC C4 C2 *C3 O3 1.5367 110.66 120.28 109.14 1.4158 +IC O3 C2 *C3 H3 1.4158 109.14 118.92 109.40 1.1155 +IC C2 C3 O3 H3' 1.5311 109.14 -58.51 105.39 0.9593 +IC C2 C3 C4 C5 1.5311 110.66 -55.96 111.70 1.5156 +IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 +IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 +IC C3 C4 C5 C10 1.5367 111.70 54.04 115.09 1.5304 +IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 +IC C4 C5 C6 C7 1.5156 121.28 -178.39 123.88 1.5018 +IC C7 C5 *C6 H6 1.5018 123.88 177.19 119.54 1.1001 +IC C5 C6 C7 C8 1.3432 123.88 14.50 112.36 1.5506 +IC C8 C6 *C7 H7A 1.5506 112.36 122.18 110.84 1.1114 +IC H7A C6 *C7 H7B 1.1114 110.84 118.17 109.17 1.1124 +IC C6 C7 C8 C14 1.5018 112.36 -165.89 110.02 1.5202 +IC C14 C7 *C8 C9 1.5202 110.02 121.07 110.84 1.5327 +IC C9 C7 *C8 H8 1.5327 110.84 119.34 108.18 1.1123 +IC C7 C8 C14 C13 1.5506 110.02 179.73 115.21 1.5247 +IC C13 C8 *C14 C15 1.5247 115.21 126.69 117.86 1.5382 +IC C13 C8 *C14 H14 1.5247 115.21 -116.05 105.83 1.1205 +IC C8 C14 C15 C16 1.5202 117.86 -163.10 103.40 1.5360 +IC C16 C14 *C15 H15A 1.5360 103.40 117.45 109.62 1.1113 +IC H15A C14 *C15 H15B 1.1113 109.62 121.32 111.94 1.1082 +IC C14 C15 C16 C17 1.5382 103.40 7.85 106.79 1.5620 +IC C17 C15 *C16 H16A 1.5620 106.79 118.96 109.25 1.1107 +IC H16A C15 *C16 H16B 1.1107 109.25 120.76 111.65 1.1090 +IC C13 C16 *C17 C20 1.5401 104.94 132.02 112.36 1.5633 +IC C13 C16 *C17 H17 1.5401 104.94 -111.76 106.42 1.1153 +IC C17 C14 *C13 C12 1.5401 100.27 122.68 106.98 1.5408 +IC C12 C14 *C13 C18 1.5408 106.98 122.91 110.83 1.5518 +IC C14 C13 C18 H18A 1.5247 110.83 60.33 111.48 1.1077 +IC H18A C13 *C18 H18B 1.1077 111.48 119.80 110.01 1.1086 +IC H18A C13 *C18 H18C 1.1077 111.48 -121.00 111.71 1.1067 +IC C14 C13 C12 C11 1.5247 106.98 56.78 111.10 1.5422 +IC C11 C13 *C12 H12A 1.5422 111.10 121.37 111.21 1.1067 +IC H12A C13 *C12 H12B 1.1067 111.21 118.82 108.68 1.1119 +IC C9 C12 *C11 H11A 1.5593 113.54 121.67 107.06 1.1093 +IC H11A C12 *C11 H11B 1.1093 107.06 115.98 108.75 1.1100 +IC C10 C8 *C9 H9 1.5531 112.73 -114.54 104.68 1.1185 +IC C9 C5 *C10 C19 1.5531 111.91 -120.04 108.03 1.5524 +IC C19 C5 *C10 C1 1.5524 108.03 -119.87 109.26 1.5579 +IC C5 C10 C19 H19A 1.5304 108.03 -172.88 110.67 1.1082 +IC H19A C10 *C19 H19B 1.1082 110.67 118.48 111.77 1.1080 +IC H19A C10 *C19 H19C 1.1082 110.67 -120.66 110.97 1.1095 +IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 +IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 +IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 +IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 +IC C16 C17 C20 C22 1.5620 112.36 55.21 110.55 1.5476 +IC C22 C17 *C20 C21 1.5476 110.55 125.88 113.32 1.5349 +IC C21 C17 *C20 H20 1.5349 113.32 118.87 107.27 1.1157 +IC C17 C20 C21 H21A 1.5633 113.32 64.90 110.93 1.1077 +IC H21A C20 *C21 H21B 1.1077 110.93 -121.00 110.41 1.1104 +IC H21A C20 *C21 H21C 1.1077 110.93 118.40 111.29 1.1085 +IC C17 C20 C22 C23 1.5633 110.55 -174.59 115.12 1.5394 +IC C23 C20 *C22 H22A 1.5394 115.12 120.23 109.35 1.1116 +IC H22A C20 *C22 H22B 1.1116 109.35 117.13 108.75 1.1121 +IC C20 C22 C23 C24 1.5476 115.12 172.50 112.25 1.5377 +IC C24 C22 *C23 H23A 1.5377 112.25 121.13 109.69 1.1108 +IC H23A C22 *C23 H23B 1.1108 109.69 118.14 108.99 1.1129 +IC C22 C23 C24 C25 1.5394 112.25 -176.23 114.06 1.5418 +IC C25 C23 *C24 H24A 1.5418 114.06 120.56 108.44 1.1132 +IC H24A C23 *C24 H24B 1.1132 108.44 117.11 109.39 1.1121 +IC C23 C24 C25 C26 1.5377 114.06 174.26 111.24 1.5378 +IC C26 C24 *C25 C27 1.5378 111.24 119.63 112.86 1.5381 +IC C26 C24 *C25 H25 1.5378 111.24 -119.50 108.47 1.1151 +IC C24 C25 C26 H26A 1.5418 111.24 -178.53 110.52 1.1105 +IC H26A C25 *C26 H26B 1.1105 110.52 120.00 110.36 1.1105 +IC H26A C25 *C26 H26C 1.1105 110.52 -120.09 110.33 1.1106 +IC C24 C25 C27 H27A 1.5418 112.86 -178.28 110.40 1.1105 +IC H27A C25 *C27 H27B 1.1105 110.40 119.95 110.31 1.1105 +IC H27A C25 *C27 H27C 1.1105 110.40 -119.82 110.77 1.1097 + +RESI CLNS 0.00 ! C20H32O cholesterol with sidechain beyond c18(c20) omitted +! atoms names after the comments correspond to the +! correct cholesterol nomenclature +GROUP +ATOM C1 CG311 0.14 !c3 +ATOM O1 OG311 -0.65 +ATOM HO1 HGP1 0.42 +ATOM H1 HGA1 0.09 + +ATOM C2 CG321 -0.18 !c4 +ATOM H2 HGA2 0.09 +ATOM H2' HGA2 0.09 + +ATOM C3 CG2D1 0.00 !c5 +ATOM C4 CG2D1 -0.15 !c6 +ATOM H4 HGA4 0.15 + +ATOM C5 CG321 -0.18 !c7 +ATOM H5 HGA2 0.09 +ATOM H5' HGA2 0.09 + +ATOM C6 CG311 -0.09 !c8 +ATOM H6 HGA1 0.09 +GROUP +ATOM C7 CG3RC1 -0.09 !c14 +ATOM H7 HGA1 0.09 + +ATOM C8 CG3C52 -0.18 !c15 +ATOM H8 HGA2 0.09 +ATOM H8' HGA2 0.09 + +ATOM C9 CG3C52 -0.18 !c16 +ATOM H9 HGA2 0.09 +ATOM H9' HGA2 0.09 + +ATOM C10 CG3C51 -0.09 !c17 +ATOM H10 HGA1 0.09 + +ATOM C11 CG3RC1 0.00 !c13 +GROUP +ATOM CC11 CG331 -0.27 !c18, methyl at c13 +ATOM H111 HGA3 0.09 +ATOM H112 HGA3 0.09 +ATOM H113 HGA3 0.09 + +ATOM C12 CG321 -0.18 !c12 +ATOM H12 HGA2 0.09 +ATOM H12' HGA2 0.09 + +ATOM C13 CG321 -0.18 !c11 +ATOM H13 HGA2 0.09 +ATOM H13' HGA2 0.09 + +ATOM C14 CG311 -0.09 !c9 +ATOM H14 HGA1 0.09 + +ATOM C15 CG301 0.00 !c10: no hydrogen +GROUP +ATOM CC15 CG331 -0.27 !c19, methyl at c10 +ATOM H151 HGA3 0.09 +ATOM H152 HGA3 0.09 +ATOM H153 HGA3 0.09 + +ATOM C16 CG321 -0.18 !c1 +ATOM H16 HGA2 0.09 +ATOM H16' HGA2 0.09 + +ATOM C17 CG321 -0.18 !c2 +ATOM H17 HGA2 0.09 +ATOM H17' HGA2 0.09 + +ATOM C18 CG331 -0.27 !c20 +ATOM H181 HGA3 0.09 +ATOM H182 HGA3 0.09 +ATOM H183 HGA3 0.09 + +BOND C1 O1 C1 H1 C1 C2 +BOND O1 HO1 +BOND C2 C3 C2 H2 C2 H2' +DOUBLE C3 C4 +BOND C4 C5 C4 H4 +BOND C5 C6 C5 H5 C5 H5' +BOND C6 C7 C6 H6 +BOND C7 C8 C7 H7 +BOND C8 C9 C8 H8 C8 H8' +BOND C9 C10 C9 H9 C9 H9' +BOND C10 C18 C10 C11 C10 H10 +BOND C11 CC11 C11 C7 C11 C12 +BOND CC11 H111 CC11 H112 CC11 H113 +BOND C12 C13 C12 H12 C12 H12' +BOND C13 C14 C13 H13 C13 H13' +BOND C14 C15 C14 C6 C14 H14 +BOND C15 C16 C15 C3 C15 CC15 +BOND CC15 H151 CC15 H152 CC15 H153 +BOND C16 C17 C16 H16 C16 H16' +BOND C17 C1 C17 H17 C17 H17' +BOND C18 H181 C18 H182 C18 H183 + +!DONO HO1 O1 +!ACCE O1 + +IC O1 C1 C2 C3 1.4158 109.24 -176.17 111.80 1.5153 +IC C1 C2 C3 C4 1.5368 111.80 -123.48 121.41 1.3430 +IC C2 C3 C4 C5 1.5153 121.41 -178.76 123.84 1.5019 +IC C3 C4 C5 C6 1.3430 123.84 14.64 112.44 1.5504 +IC C4 C5 C6 C7 1.5019 112.44 -166.16 109.90 1.5192 +IC C5 C6 C7 C8 1.5504 109.90 -54.73 118.74 1.5447 +IC C6 C7 C8 C9 1.5192 118.74 -161.90 103.72 1.5418 +IC C7 C8 C9 C10 1.5447 103.72 5.69 105.45 1.5530 +IC C8 C9 C10 C11 1.5418 105.45 21.50 105.85 1.5300 +IC C9 C10 C11 C12 1.5530 105.85 -155.90 116.00 1.5351 +IC C7 C12 *C11 CC11 1.5194 108.58 -123.00 111.88 1.5530 +IC C10 C11 C12 C13 1.5300 116.00 167.75 110.42 1.5414 +IC C10 C11 C7 C8 1.5300 99.46 43.93 105.86 1.5447 +IC C11 C12 C13 C14 1.5351 110.42 -52.28 113.50 1.5626 +IC CC11 C11 C12 C13 1.5530 111.88 -66.16 110.42 1.5414 +IC CC11 C11 C7 C8 1.5530 111.12 -70.96 105.86 1.5447 +IC C12 C13 C14 C15 1.5414 113.50 179.43 114.52 1.5524 +IC C13 C14 C15 CC15 1.5626 114.52 -50.80 109.07 1.5522 +IC C13 C14 C15 C16 1.5626 114.52 69.29 108.64 1.5574 +IC C13 C14 C6 C7 1.5626 113.16 -48.42 109.31 1.5192 +IC CC15 C15 C16 C17 1.5522 110.15 -68.75 114.54 1.5383 +IC C14 C15 C16 C17 1.5524 108.64 171.83 114.54 1.5383 +IC C14 C15 C3 C4 1.5524 111.86 7.71 123.46 1.3430 +IC C15 C16 C17 C1 1.5574 114.54 -54.68 110.51 1.5312 +IC C11 C9 *C10 C18 1.5300 105.85 126.88 114.22 1.5413 +IC O1 C2 *C1 H1 1.4158 109.24 -119.02 109.53 1.1156 +IC C2 C1 O1 HO1 1.5368 109.24 62.69 105.39 0.9593 +IC C3 C1 *C2 H2 1.5153 111.80 121.88 109.11 1.1100 +IC C3 C1 *C2 H2' 1.5153 111.80 -123.05 107.36 1.1142 +IC C5 C3 *C4 H4 1.5019 123.84 177.13 119.55 1.1001 +IC C6 C4 *C5 H5 1.5504 112.44 122.17 110.88 1.1114 +IC C6 C4 *C5 H5' 1.5504 112.44 -119.69 109.16 1.1124 +IC C7 C5 *C6 H6 1.5192 109.90 -119.58 108.19 1.1122 +IC C8 C6 *C7 H7 1.5447 118.74 117.73 105.77 1.1205 +IC C9 C7 *C8 H8 1.5418 103.72 117.51 109.61 1.1108 +IC C9 C7 *C8 H8' 1.5418 103.72 -121.25 111.67 1.1078 +IC C10 C8 *C9 H9 1.5530 105.45 118.45 109.64 1.1105 +IC C10 C8 *C9 H9' 1.5530 105.45 -120.18 112.16 1.1085 +IC C18 C9 *C10 H10 1.5413 114.22 119.69 107.07 1.1162 +IC C7 C11 CC11 H111 1.5194 111.12 -178.60 110.01 1.1092 +IC H111 C11 *CC11 H112 1.1092 110.01 118.82 111.63 1.1068 +IC H111 C11 *CC11 H113 1.1092 110.01 -120.26 111.66 1.1075 +IC C13 C11 *C12 H12 1.5414 110.42 122.09 109.96 1.1102 +IC C13 C11 *C12 H12' 1.5414 110.42 -119.49 108.88 1.1120 +IC C14 C12 *C13 H13 1.5626 113.50 121.59 107.14 1.1091 +IC C14 C12 *C13 H13' 1.5626 113.50 -122.38 108.79 1.1098 +IC C13 C6 *C14 H14 1.5626 113.16 113.80 104.59 1.1184 +IC C3 C15 CC15 H151 1.5435 107.81 -172.81 110.68 1.1082 +IC H151 C15 *CC15 H152 1.1082 110.68 118.52 111.71 1.1081 +IC H151 C15 *CC15 H153 1.1082 110.68 -120.68 110.98 1.1094 +IC C17 C15 *C16 H16 1.5383 114.54 122.43 109.27 1.1104 +IC C17 C15 *C16 H16' 1.5383 114.54 -120.70 108.26 1.1134 +IC C16 C1 *C17 H17 1.5383 110.51 121.12 109.37 1.1120 +IC C16 C1 *C17 H17' 1.5383 110.51 -120.62 109.70 1.1111 +IC C9 C10 C18 H181 0.0000 0.00 180.00 0.00 0.0000 +IC C10 H181 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 +IC C10 H181 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 + +RESI CLM1 0.00 ! C11H18O cholesterol analog with only rings 1 and 2 + !and the position 19 methyl +! atoms names after the comments correspond to the +! correct cholesterol nomenclature + +! ring 1 + +GROUP +ATOM C1 CG311 0.14 !c3 +ATOM O1 OG311 -0.65 +ATOM HO1 HGP1 0.42 +ATOM H1 HGA1 0.09 + +ATOM C2 CG321 -0.18 !c4 +ATOM H2 HGA2 0.09 +ATOM H2' HGA2 0.09 + +ATOM C3 CG2D1 0.00 !c5 +ATOM C15 CG301 0.00 !c10: no hydrogen + +ATOM C16 CG321 -0.18 !c1 +ATOM H16 HGA2 0.09 +ATOM H16' HGA2 0.09 + +ATOM C17 CG321 -0.18 !c2 +ATOM H17 HGA2 0.09 +ATOM H17' HGA2 0.09 + +ATOM CC15 CG331 -0.27 !c19, methyl at c10 +ATOM H151 HGA3 0.09 +ATOM H152 HGA3 0.09 +ATOM H153 HGA3 0.09 +! ring 2 +GROUP +ATOM C4 CG2D1 -0.15 !c6 +ATOM H4 HGA4 0.15 + +ATOM C5 CG321 -0.18 !c7 +ATOM H5 HGA2 0.09 +ATOM H5' HGA2 0.09 + +ATOM C6 CG321 -0.18 !c8 +ATOM H6 HGA2 0.09 +ATOM H6' HGA2 0.09 + +ATOM C14 CG321 -0.18 !c9 +ATOM H14 HGA2 0.09 +ATOM H14' HGA2 0.09 + +BOND C1 C2 C2 C3 C3 C15 C15 C16 C16 C17 C17 C1 +BOND C1 O1 O1 HO1 C1 H1 +BOND C2 H2 C2 H2' +BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153 +BOND C16 H16 C16 H16' +BOND C17 H17 C17 H17' +DOUB C3 C4 +BOND C4 C5 C5 C6 C6 C14 C14 C15 +BOND C4 H4 +BOND C5 H5 C5 H5' +BOND C6 H6 C6 H6' +BOND C14 H14 C14 H14' + +IC C1 C2 C3 C15 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C15 C16 0.0000 0.00 0.00 0.00 0.0000 +IC C17 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C17 *C1 O1 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C17 *C1 H1 0.0000 0.00 -120.00 0.00 0.0000 +IC C17 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C2 H2' 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 15.00 0.00 0.0000 +IC C4 C5 C6 C14 0.0000 0.00 -45.00 0.00 0.0000 +IC C14 C3 *C15 CC15 0.0000 0.00 -120.00 0.00 0.0000 +IC C17 C15 *C16 H16 0.0000 0.00 120.00 0.00 0.0000 +IC C17 C15 *C16 H16' 0.0000 0.00 -120.00 0.00 0.0000 +IC C16 C1 *C17 H17 0.0000 0.00 120.00 0.00 0.0000 +IC C16 C1 *C17 H17' 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C15 CC15 H151 0.0000 0.00 180.00 0.00 0.0000 +IC H151 C15 *CC15 H152 0.0000 0.00 120.00 0.00 0.0000 +IC H151 C15 *CC15 H153 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 120.00 0.00 0.0000 +IC C6 C4 *C5 H5' 0.0000 0.00 -120.00 0.00 0.0000 +IC C14 C5 *C6 H6 0.0000 0.00 120.00 0.00 0.0000 +IC C14 C5 *C6 H6' 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C15 *C14 H14 0.0000 0.00 120.00 0.00 0.0000 +IC C6 C15 *C14 H14' 0.0000 0.00 -120.00 0.00 0.0000 + +!toppar_all27_lipid_model.str +RESI MAS 0.00 ! C3H6O2 methylacetate +GROUP +ATOM C1 CG331 -0.31 ! H22 +ATOM C CG2O2 0.90 ! | +ATOM OM OG302 -0.49 ! H21-C2-H23 +ATOM C2 CG331 -0.01 ! \ +ATOM O OG2D1 -0.63 ! OM +ATOM H11 HGA3 0.09 ! / +ATOM H12 HGA3 0.09 ! O=C +ATOM H13 HGA3 0.09 ! | +ATOM H21 HGA3 0.09 ! H11-C1-H13 +ATOM H22 HGA3 0.09 ! | +ATOM H23 HGA3 0.09 ! H12 + +BOND C1 C C OM OM C2 +DOUBLE C O +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +IMPR C C1 O OM +! internal coordinates from experiment for heavy atoms +IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437 +IC O C OM C2 1.200 125.9 0.0 114.8 1.437 +IC H11 C1 C OM 1.1 108.9 180.0 109.0 1.334 +IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334 +IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334 +IC H21 C2 OM C 1.0788 109.94 180.0 114.8 1.334 +IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334 +IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334 + +RESI ETAC 0.00 ! C4H8O2 Ethylacetate +! ! H213 +GROUP ! | +ATOM C1 CG331 -0.31 ! H211-C21-H212 +ATOM C CG2O2 0.90 ! / +ATOM OM OG302 -0.49 ! H22-C2-H23 +ATOM C2 CG321 0.08 ! \ +ATOM O OG2D1 -0.63 ! OM +ATOM H11 HGA3 0.09 ! / +ATOM H12 HGA3 0.09 ! O=C +ATOM H13 HGA3 0.09 ! \ +ATOM H22 HGA2 0.09 ! H11-C1-H13 +ATOM H23 HGA2 0.09 ! | +GROUP ! H12 +ATOM C21 CG331 -0.27 +ATOM H211 HGA3 0.09 +ATOM H212 HGA3 0.09 +ATOM H213 HGA3 0.09 +BOND C1 C C OM OM C2 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 C21 C2 H22 C2 H23 +BOND C21 H211 C21 H212 C21 H213 +DOUBLE C O +IMPR C C1 O OM +! internal coordinates from experiment for heavy atoms +IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437 +IC O C OM C2 1.200 125.9 0.0 114.8 1.437 +IC H11 C1 C OM 1.1 108.9 180.0 109.0 1.334 +IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334 +IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334 +IC C21 C2 OM C 1.520 109.94 180.0 114.8 1.334 +IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334 +IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334 +IC H211 C21 C2 OM 1.1 108.90 180.0 116.7 1.437 +IC H212 C21 C2 OM 1.1 108.90 60.0 116.7 1.437 +IC H213 C21 C2 OM 1.1 108.90 -60.0 116.7 1.437 + +RESI MPRO 0.00 ! C4H8O2 Methylpropionate +GROUP +ATOM C1 CG321 -0.22 ! H22 +ATOM C CG2O2 0.90 ! | +ATOM OM OG302 -0.49 ! H21-C2-H23 +ATOM C2 CG331 -0.01 ! \ +ATOM O OG2D1 -0.63 ! OM +ATOM H12 HGA2 0.09 ! / +ATOM H13 HGA2 0.09 ! O=C +ATOM H21 HGA3 0.09 ! \ +ATOM H22 HGA3 0.09 ! H12-C1-H13 +ATOM H23 HGA3 0.09 ! / +GROUP ! H112-C11-H111 +ATOM C11 CG331 -0.27 ! | +ATOM H111 HGA3 0.09 ! H113 +ATOM H112 HGA3 0.09 +ATOM H113 HGA3 0.09 +BOND C1 C C OM C O OM C2 +BOND C1 C11 C1 H12 C1 H13 +BOND C11 H111 C11 H112 C11 H113 +BOND C2 H21 C2 H22 C2 H23 +IMPR C C1 O OM +! internal coordinates from experiment for heavy atoms +IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437 +IC O C OM C2 1.200 125.9 0.0 114.8 1.437 +IC C11 C1 C OM 1.520 108.9 180.0 109.0 1.334 +IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334 +IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334 +IC H21 C2 OM C 1.0788 109.94 180.0 114.8 1.334 +IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334 +IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334 +IC H111 C11 C1 C 1.1 109.75 180.0 109.0 1.520 +IC H112 C11 C1 C 1.1 109.75 60.4 109.0 1.520 +IC H113 C11 C1 C 1.1 109.75 -60.4 109.0 1.520 + +RESI MSO4 -1.00 ! CH3O4S Methylsulfate +GROUP +ATOM S SG3O1 1.33 ! OS2(-1) +ATOM OS1 OG303 -0.28 ! | +ATOM OS2 OG2P1 -0.65 ! (-1) OS2--S(+2)--OS4 (-1) +ATOM OS3 OG2P1 -0.65 ! | +ATOM OS4 OG2P1 -0.65 ! OS1 +ATOM C1 CG331 -0.37 ! \ +ATOM H11 HGA3 0.09 ! H11-C1-H13 +ATOM H12 HGA3 0.09 ! | +ATOM H13 HGA3 0.09 ! H12 + +BOND S OS1 S OS2 S OS3 S OS4 OS1 C1 +BOND C1 H11 C1 H12 C1 H13 +ACCE OS1 +ACCE OS2 +ACCE OS3 +ACCE OS4 + +IC OS4 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OS2 S OS2 OS3 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC OS3 S OS1 OS4 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OS1 S OS3 OS2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C1 OS1 S OS2 0.0000 0.0000 60.0000 0.0000 0.0000 +IC S OS1 C1 OS3 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OS1 S OS4 OS2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OS1 S OS2 OS3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OS1 S OS3 OS2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC OS4 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OS4 S OS3 OS1 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OS3 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OS4 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OS2 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000 +IC OS3 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000 + +RESI HEXA 0.00 ! C6H14 hexane +GROUP +ATOM H11 HGA3 0.09 ! H2 +ATOM H12 HGA3 0.09 ! | +ATOM H13 HGA3 0.09 ! H1-C1-H3 +ATOM C1 CG331 -0.27 ! | +GROUP ! | +ATOM H21 HGA2 0.09 ! H4-C2-H5 +ATOM H22 HGA2 0.09 ! | +ATOM C2 CG321 -0.18 ! | +GROUP ! | +ATOM H31 HGA2 0.09 ! H6-C3-H7 +ATOM H32 HGA2 0.09 ! | +ATOM C3 CG321 -0.18 ! | +GROUP ! | +ATOM H41 HGA2 0.09 ! H8-C4-H10 +ATOM H42 HGA2 0.09 ! | +ATOM C4 CG321 -0.18 ! | +GROUP ! | +ATOM H51 HGA2 0.09 ! H51-C5-H152 +ATOM H52 HGA2 0.09 ! | +ATOM C5 CG321 -0.18 ! | +GROUP ! | +ATOM H61 HGA3 0.09 ! H61-C4-H62 +ATOM H62 HGA3 0.09 ! | +ATOM H63 HGA3 0.09 ! H63 +ATOM C6 CG331 -0.27 +BOND H11 C1 H12 C1 H13 C1 C1 C2 +BOND H21 C2 H22 C2 C2 C3 +BOND H31 C3 H32 C3 C3 C4 +BOND H41 C4 H42 C4 C4 C5 +BOND H51 C5 H52 C5 C5 C6 +BOND H61 C6 H62 C6 C6 H63 +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 +IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00 +IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 +IC H11 C2 *C1 H12 0.00 0.00 120.0 0.00 0.00 +IC H11 C2 *C1 H13 0.00 0.00 240.0 0.00 0.00 +IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 +IC C1 C3 *C2 H22 0.00 0.00 240.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 +IC C2 C4 *C3 H32 0.00 0.00 240.0 0.00 0.00 +IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 +IC C3 C5 *C4 H42 0.00 0.00 240.0 0.00 0.00 +IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00 +IC C4 C6 *C5 H52 0.00 0.00 240.0 0.00 0.00 +IC C4 C5 C6 H61 0.00 0.00 180.0 0.00 0.00 +IC H61 C5 *C6 H62 0.00 0.00 120.0 0.00 0.00 +IC H61 C5 *C6 H63 0.00 0.00 240.0 0.00 0.00 + +RESI ETHE 0.00 ! C2H4 ethylene, yin/adm jr. +GROUP +ATOM C1 CG2D2 -0.42 +ATOM H11 HGA5 0.21 ! H11 H21 +ATOM H12 HGA5 0.21 ! \ / +GROUP ! C1=C2 +ATOM C2 CG2D2 -0.42 ! / \ +ATOM H21 HGA5 0.21 ! H12 H22 +ATOM H22 HGA5 0.21 +BOND C1 H11 C1 H12 +DOUBLE C1 C2 +BOND C2 H21 C2 H22 +IC H11 C1 C2 H21 1.1036 121.37 180.00 121.37 1.1036 +IC H12 C2 *C1 H11 1.1036 121.37 180.00 121.37 1.1036 +IC H22 C1 *C2 H21 1.1036 121.37 180.00 121.37 1.1036 +IC C1 C2 H21 H22 1.3370 121.37 -180.00 31.37 1.8845 +PATC FIRS NONE LAST NONE + +RESI PRPE 0.00 ! C3H6 propene, yin/adm jr. +GROUP +ATOM C1 CG2D2 -0.42 +ATOM H11 HGA5 0.21 ! H11 H21 +ATOM H12 HGA5 0.21 ! \ / +GROUP ! C1=C2 H31 +ATOM C2 CG2D1 -0.15 ! / \ / +ATOM H21 HGA4 0.15 ! H12 C3 +GROUP ! / \ +ATOM C3 CG331 -0.27 ! H33 H32 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 +BOND C1 H11 C1 H12 +DOUBLE C1 C2 +BOND C2 H21 +BOND C2 C3 +BOND C3 H31 C3 H32 C3 H33 +IC H11 C1 C2 H21 0.00 0.00 180.0 0.0 0.0 +IC H12 C2 *C1 H11 0.00 0.00 180.0 0.0 0.0 +IC C3 C1 *C2 H21 0.00 0.00 180.0 0.0 0.0 +IC H31 C3 C2 C1 0.00 0.00 0.0 0.0 0.0 +IC H32 C3 C2 C1 0.00 0.00 120.0 0.0 0.0 +IC H33 C3 C2 C1 0.00 0.00 -120.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI BTE1 0.00 ! C4H8 1-Butene, yin/adm jr. +GROUP +ATOM C1 CG2D2 -0.42 +ATOM H11 HGA5 0.21 ! H11 H21 H41 +ATOM H12 HGA5 0.21 ! \ / | +GROUP ! C1=C2 C4-H42 +ATOM C2 CG2D1 -0.15 ! / \ / \ +ATOM H21 HGA4 0.15 ! H12 C3 H43 +GROUP ! / \ +ATOM C3 CG321 -0.18 ! H31 H32 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 +BOND C1 H11 C1 H12 +DOUBLE C1 C2 +BOND C2 H21 +BOND C2 C3 +BOND C3 H31 C3 H32 +BOND C3 C4 +BOND C4 H41 C4 H42 C4 H43 +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC H11 C1 C2 C3 0.00 0.00 180.0 0.00 0.00 +IC H12 C1 C2 C3 0.00 0.00 0.0 0.00 0.00 +IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00 +IC H31 C2 *C3 C4 0.00 0.00 120.0 0.00 0.00 +IC H32 C2 *C3 C4 0.00 0.00 -120.0 0.00 0.00 +IC H41 C4 C3 C2 0.00 0.00 180.0 0.00 0.00 +IC H42 C4 C3 C2 0.00 0.00 60.0 0.00 0.00 +IC H43 C4 C3 C2 0.00 0.00 -60.0 0.00 0.00 +PATC FIRS NONE LAST NONE + +RESI BTE2 0.00 ! C4H8 2-Butene, yin/adm jr. +GROUP +ATOM C1 CG331 -0.27 ! H12 H13 +ATOM H11 HGA3 0.09 ! \ | +ATOM H12 HGA3 0.09 ! H13-C1 H31 +ATOM H13 HGA3 0.09 ! \ / +GROUP ! C2=C3 +ATOM C2 CG2D1 -0.15 ! / \ +ATOM H21 HGA4 0.15 ! H21 C4-H41 +GROUP ! | \ +ATOM C3 CG2D1 -0.15 ! H43 H42 +ATOM H31 HGA4 0.15 +GROUP +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 +BOND C1 H11 C1 H12 C1 H13 +BOND C1 C2 +BOND C2 H21 +DOUBLE C2 C3 +BOND C3 H31 +BOND C3 C4 +BOND C4 H41 C4 H42 C4 H43 +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC H11 C1 C2 C3 0.00 0.00 0.0 0.00 0.00 +IC H12 C1 C2 C3 0.00 0.00 120.0 0.00 0.00 +IC H13 C1 C2 C3 0.00 0.00 -120.0 0.00 0.00 +IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00 +IC H31 C4 *C3 C2 0.00 0.00 180.0 0.00 0.00 +IC H41 C4 C3 C2 0.00 0.00 0.0 0.00 0.00 +IC H42 C4 C3 C2 0.00 0.00 120.0 0.00 0.00 +IC H43 C4 C3 C2 0.00 0.00 -120.0 0.00 0.00 +PATC FIRS NONE LAST NONE + +RESI DIPE 0.00 ! C5H8 1,4-dipentene, adm jr. +GROUP +ATOM C1 CG2D2 -0.42 +ATOM H11 HGA5 0.21 ! H11 H21 H41 H51 +ATOM H12 HGA5 0.21 ! \ / | / +GROUP ! C1=C2 C4=C5 +ATOM C2 CG2D1 -0.15 ! / \ / \ +ATOM H21 HGA4 0.15 ! H12 C3 H52 +GROUP ! / \ +ATOM C3 CG321 -0.18 ! H31 H32 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG2D1 -0.15 +ATOM H41 HGA4 0.15 +GROUP +ATOM C5 CG2D2 -0.42 +ATOM H51 HGA5 0.21 +ATOM H52 HGA5 0.21 +BOND C1 H11 C1 H12 +DOUBLE C1 C2 +BOND C2 H21 +BOND C2 C3 +BOND C3 H31 C3 H32 +BOND C3 C4 +BOND C4 H41 +DOUBLE C4 C5 +BOND C5 H51 C5 H52 +IC H11 C1 C2 H21 0.0000 0.00 0.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC H51 C4 *C5 H52 0.0000 0.00 180.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI DIHE 0.00 ! C7H12 2,5-diheptene, adm jr. + +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +GROUP +ATOM C2 CG2D1 -0.15 ! H21 H31 H51 H61 +ATOM H21 HGA4 0.15 ! \ / | / +GROUP ! C2=C3 C5=C6 +ATOM C3 CG2D1 -0.15 ! / \ / \ +ATOM H31 HGA4 0.15 ! H11-C1 C4 C7-H71 +GROUP ! / \ / \ / \ +ATOM C4 CG321 -0.18 ! H12 H13 H41 H42 H73 H72 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG2D1 -0.15 +ATOM H51 HGA4 0.15 +GROUP +ATOM C6 CG2D1 -0.15 +ATOM H61 HGA4 0.15 +GROUP +ATOM C7 CG331 -0.27 +ATOM H71 HGA3 0.09 +ATOM H72 HGA3 0.09 +ATOM H73 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 +BOND C1 C2 C2 H21 +DOUBLE C2 C3 +BOND C3 H31 +BOND C3 C4 C4 H41 C4 H42 +BOND C4 C5 C5 H51 +DOUBLE C5 C6 +BOND C6 H61 +BOND C6 C7 C7 H71 C7 H72 C7 H73 +IC H11 C1 C2 H21 0.0000 0.00 0.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C5 *C6 H61 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C6 C7 H71 0.0000 0.00 180.00 0.00 0.0000 +IC H71 C6 *C7 H72 0.0000 0.00 120.00 0.00 0.0000 +IC H71 C6 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI HXE2 0.00 ! C6H12 2-hexene, yin/adm jr. +GROUP +ATOM C1 CG331 -0.27 ! H12 H13 +ATOM H11 HGA3 0.09 ! \ | +ATOM H12 HGA3 0.09 ! H13-C1 H31 H51 H52 +ATOM H13 HGA3 0.09 ! \ / \ / +GROUP ! C2=C3 C5 H61 +ATOM C2 CG2D1 -0.15 ! / \ / \ / +ATOM H21 HGA4 0.15 ! H21 C4 C6-H62 +GROUP ! / \ \ +ATOM C3 CG2D1 -0.15 ! H41 H42 H63 +ATOM H31 HGA4 0.15 +GROUP +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG321 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +GROUP +ATOM C6 CG331 -0.27 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 +BOND C1 C2 +BOND C2 H21 +DOUBLE C2 C3 +BOND C3 H31 +BOND C3 C4 +BOND C4 H41 C4 H42 +BOND C4 C5 C5 H51 C5 H52 +BOND C5 C6 C6 H61 C6 H62 C6 H63 +! all trans +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC H11 C1 C2 C3 0.00 0.00 0.0 0.00 0.00 +IC H12 C1 C2 C3 0.00 0.00 120.0 0.00 0.00 +IC H13 C1 C2 C3 0.00 0.00 -120.0 0.00 0.00 +IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00 +IC H31 C4 *C3 C2 0.00 0.00 180.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 +IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 +IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00 +IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00 +IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00 +IC C4 C6 *C5 H52 0.00 0.00 -120.0 0.00 0.00 +IC H61 C6 C5 C4 0.00 0.00 180.0 0.00 0.00 +IC H62 C6 C5 C4 0.00 0.00 60.0 0.00 0.00 +IC H63 C6 C5 C4 0.00 0.00 300.0 0.00 0.00 +PATC FIRS NONE LAST NONE + +RESI NC4 1.00 ! C4H12N tetramethylammonium +GROUP +ATOM N NG3P0 -0.60 ! H32 +ATOM C1 CG334 -0.35 ! | +ATOM C2 CG334 -0.35 ! H31-C3-H33 +ATOM C3 CG334 -0.35 ! H23 | H41 +ATOM C4 CG334 -0.35 ! | | | +ATOM H11 HGP5 0.25 ! H22-C2------N------C4-H42 (+) +ATOM H12 HGP5 0.25 ! | | | +ATOM H13 HGP5 0.25 ! H21 | H43 +ATOM H21 HGP5 0.25 ! H11-C1-H13 +ATOM H22 HGP5 0.25 ! | +ATOM H23 HGP5 0.25 ! H12 +ATOM H31 HGP5 0.25 +ATOM H32 HGP5 0.25 +ATOM H33 HGP5 0.25 +ATOM H41 HGP5 0.25 +ATOM H42 HGP5 0.25 +ATOM H43 HGP5 0.25 +BOND N C1 N C2 N C3 N C4 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 H43 +IC C2 N C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C2 C1 *N C3 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C2 C1 *N C4 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C3 N C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C4 N C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C1 N C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI NC5 1.00 ! C5H14N tetramethylammonium ethyl analog +GROUP +ATOM N NG3P0 -0.60 +ATOM C1 CG324 -0.10 ! | +ATOM C2 CG334 -0.35 ! -C3- +ATOM C3 CG334 -0.35 ! | +ATOM C4 CG334 -0.35 ! | | | +ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) +ATOM H12 HGP5 0.25 ! | | | +ATOM H21 HGP5 0.25 ! | +ATOM H22 HGP5 0.25 ! -C1- +ATOM H23 HGP5 0.25 ! | +ATOM H31 HGP5 0.25 ! | +ATOM H32 HGP5 0.25 ! -C5- +ATOM H33 HGP5 0.25 ! | +ATOM H41 HGP5 0.25 +ATOM H42 HGP5 0.25 +ATOM H43 HGP5 0.25 +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 +BOND N C1 N C2 N C3 N C4 +BOND C1 H11 C1 H12 C1 C5 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 H43 +BOND C5 H51 C5 H52 C5 H53 +! ab-initio HF/6-31G* structure +IC C4 N C1 C5 1.4967 107.80 180.00 115.98 1.5217 +IC C5 C1 N C2 1.5217 115.98 -61.05 111.12 1.4950 +IC C5 C1 N C3 1.5217 115.98 61.05 111.12 1.4950 +IC C4 N C1 H11 1.4967 107.80 57.27 105.76 1.0809 +IC C4 N C1 H12 1.4967 107.80 -57.27 105.76 1.0809 +IC C1 N C2 H21 1.5176 111.12 -174.50 108.75 1.0795 +IC C1 N C2 H22 1.5176 111.12 65.81 109.69 1.0773 +IC C1 N C2 H23 1.5176 111.12 -54.79 109.07 1.0797 +IC C1 N C3 H31 1.5176 111.12 174.50 108.75 1.0795 +IC C1 N C3 H32 1.5176 111.12 -65.81 109.69 1.0773 +IC C1 N C3 H33 1.5176 111.12 54.79 109.07 1.0797 +IC C1 N C4 H41 1.5176 107.80 180.00 109.11 1.0793 +IC C1 N C4 H42 1.5176 107.80 60.03 109.12 1.0793 +IC C1 N C4 H43 1.5176 107.80 -60.03 109.12 1.0793 +IC N C1 C5 H51 1.5176 115.98 180.00 107.05 1.0836 +IC N C1 C5 H52 1.5176 115.98 62.29 112.91 1.0820 +IC N C1 C5 H53 1.5176 115.98 -62.29 112.91 1.0820 + +RESI CHOL 1.00 ! C5H14NO choline +GROUP +ATOM N NG3P0 -0.60 +ATOM C1 CG324 -0.10 ! | +ATOM C2 CG334 -0.35 ! -C3- +ATOM C3 CG334 -0.35 ! | +ATOM C4 CG334 -0.35 ! | | | +ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) +ATOM H12 HGP5 0.25 ! | | | +ATOM H21 HGP5 0.25 ! | +ATOM H22 HGP5 0.25 ! -C1- +ATOM H23 HGP5 0.25 ! | +ATOM H31 HGP5 0.25 ! | +ATOM H32 HGP5 0.25 ! | +ATOM H33 HGP5 0.25 ! | +ATOM H41 HGP5 0.25 ! | +ATOM H42 HGP5 0.25 ! | +ATOM H43 HGP5 0.25 ! | +GROUP ! | +ATOM C5 CG321 0.05 ! | +ATOM H51 HGA2 0.09 ! -C5- +ATOM H52 HGA2 0.09 ! | +ATOM OH1 OG311 -0.65 ! OH1---HO1 +ATOM HO1 HGP1 0.42 +BOND N C1 N C2 N C3 N C4 +BOND C1 H11 C1 H12 C1 C5 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 H43 +BOND C5 H51 C5 H52 +BOND C5 OH1 OH1 HO1 +! ab-initio HF/6-31G* geometry of gauche conformer +IC C4 N C1 C5 1.4964 107.76 161.60 116.58 1.5208 +IC C5 C1 N C2 1.5208 116.58 -80.13 111.04 1.5031 +IC C5 C1 N C3 1.5208 116.58 42.05 111.71 1.4945 +IC N C1 C5 OH1 1.5158 116.58 56.02 109.57 1.3947 +IC C1 C5 OH1 HO1 1.5208 109.57 169.05 110.84 0.9491 +IC C2 N C1 H11 1.5031 111.04 158.76 106.72 1.0813 +IC C3 N C1 H12 1.4945 111.71 165.25 106.14 1.0802 +IC C1 N C2 H21 1.5158 111.04 -179.38 108.21 1.0796 +IC C3 N C2 H22 1.4945 109.20 -63.85 109.22 1.0746 +IC C4 N C2 H23 1.4964 108.15 57.69 108.56 1.0794 +IC C1 N C3 H31 1.5158 111.71 173.42 108.53 1.0794 +IC C2 N C3 H32 1.5031 109.20 177.22 109.23 1.0800 +IC C4 N C3 H33 1.4964 108.88 174.14 109.12 1.0773 +IC C1 N C4 H41 1.5158 107.76 175.04 109.01 1.0793 +IC C2 N C4 H42 1.5031 108.15 -64.86 109.05 1.0796 +IC C3 N C4 H43 1.4945 108.88 56.40 109.30 1.0794 +IC N C1 C5 H51 1.5158 116.58 176.61 105.66 1.0855 +IC N C1 C5 H52 1.5158 116.58 -67.32 110.89 1.0847 + +RESI ACHO 1.00 ! C7H16NO2 acetylcholine +GROUP +ATOM N NG3P0 -0.60 +ATOM C1 CG324 -0.10 ! | +ATOM C2 CG334 -0.35 ! -C3- +ATOM C3 CG334 -0.35 ! | +ATOM C4 CG334 -0.35 ! | | | +ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) +ATOM H12 HGP5 0.25 ! | | | +ATOM H21 HGP5 0.25 ! | +ATOM H22 HGP5 0.25 ! -C1- +ATOM H23 HGP5 0.25 ! | +ATOM H31 HGP5 0.25 ! | +ATOM H32 HGP5 0.25 ! | +ATOM H33 HGP5 0.25 ! | +ATOM H41 HGP5 0.25 ! | +ATOM H42 HGP5 0.25 ! | +ATOM H43 HGP5 0.25 ! | +GROUP ! | +ATOM C5 CG321 0.08 ! -C5- +ATOM OM OG302 -0.49 ! | +ATOM C CG2O2 0.90 ! OM +ATOM C7 CG331 -0.31 ! / +ATOM O OG2D1 -0.63 ! O==C +ATOM H51 HGA2 0.09 ! | +ATOM H52 HGA2 0.09 ! --C7-- +ATOM H71 HGA3 0.09 ! | +ATOM H72 HGA3 0.09 +ATOM H73 HGA3 0.09 +BOND N C1 N C2 N C3 N C4 +BOND C1 H11 C1 H12 C1 C5 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 H43 +BOND C5 H51 C5 H52 +BOND C7 C C OM OM C5 +DOUBLE C O +BOND C7 H71 C7 H72 C7 H73 +IMPR C C7 O OM +IC C4 N C1 C5 0.0000 000.00 161.60 000.00 0.0000 +IC C5 C1 N C2 0.0000 000.00 -80.13 000.00 0.0000 +IC C5 C1 N C3 0.0000 000.00 42.05 000.00 0.0000 +IC C2 N C1 H11 0.0000 000.00 158.76 000.00 0.0000 +IC C3 N C1 H12 0.0000 000.00 165.25 000.00 0.0000 +IC C1 N C2 H21 0.0000 000.00 -179.38 000.00 0.0000 +IC C3 N C2 H22 0.0000 000.00 -63.85 000.00 0.0000 +IC C4 N C2 H23 0.0000 000.00 57.69 000.00 0.0000 +IC C1 N C3 H31 0.0000 000.00 173.42 000.00 0.0000 +IC C2 N C3 H32 0.0000 000.00 177.22 000.00 0.0000 +IC C4 N C3 H33 0.0000 000.00 174.14 000.00 0.0000 +IC C1 N C4 H41 0.0000 000.00 175.04 000.00 0.0000 +IC C2 N C4 H42 0.0000 000.00 -64.86 000.00 0.0000 +IC C3 N C4 H43 0.0000 000.00 56.40 000.00 0.0000 +IC N C1 C5 H51 0.0000 000.00 180.00 000.00 0.0000 +IC N C1 C5 H52 0.0000 000.00 -60.0 000.00 0.0000 +IC N C1 C5 OM 0.0000 000.00 72.0 000.00 0.0000 +IC C1 C5 OM C 0.0000 000.00 166.9 000.00 0.0000 +IC C7 C OM C5 0.0000 000.00 20.0 000.00 0.0000 +IC O C OM C5 0.0000 000.00 -160.0 000.00 0.0000 +IC H71 C7 C OM 0.0000 000.00 180.0 000.00 0.0000 +IC H72 C7 C OM 0.0000 000.00 60.4 000.00 0.0000 +IC H73 C7 C OM 0.0000 000.00 -60.4 000.00 0.0000 + +RESI PC 0.00 ! C6H16NO4P phosphatidylcholine +GROUP +ATOM N NG3P0 -0.60 +ATOM C1 CG324 -0.10 ! | +ATOM C2 CG334 -0.35 ! -C3- +ATOM C3 CG334 -0.35 ! | +ATOM C4 CG334 -0.35 ! | | | +ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) +ATOM H12 HGP5 0.25 ! | | | +ATOM H21 HGP5 0.25 ! | +ATOM H22 HGP5 0.25 ! -C1- +ATOM H23 HGP5 0.25 ! | +ATOM H31 HGP5 0.25 ! | +ATOM H32 HGP5 0.25 ! | +ATOM H33 HGP5 0.25 ! | +ATOM H41 HGP5 0.25 ! | +ATOM H42 HGP5 0.25 ! | +ATOM H43 HGP5 0.25 ! | +GROUP ! | +ATOM C5 CG321 -0.08 ! | +ATOM H51 HGA2 0.09 ! H52---C5---H51 +ATOM H52 HGA2 0.09 ! | +GROUP ! | +ATOM P1 PG1 1.50 ! (-) O3 O1 +ATOM O3 OG2P1 -0.78 ! \ / +ATOM O4 OG2P1 -0.78 ! P1 (+) +ATOM O1 OG303 -0.57 ! / \ +ATOM O2 OG303 -0.57 ! (-) O4 O2 +GROUP ! | +ATOM C6 CG331 -0.17 ! | +ATOM H61 HGA3 0.09 ! H63-C6-H62 +ATOM H62 HGA3 0.09 ! | +ATOM H63 HGA3 0.09 ! H61 + +BOND N C1 N C2 N C3 N C4 +BOND C1 H11 C1 H12 C1 C5 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 H43 +BOND C5 H51 C5 H52 +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C5 O2 C6 +BOND C6 H61 C6 H62 C6 H63 + +IC C4 N C1 C5 0.0000 000.00 112.00 000.00 0.0000 +IC C5 C1 N C2 0.0000 000.00 -121.00 000.00 0.0000 +IC C5 C1 N C3 0.0000 000.00 0.00 000.00 0.0000 +IC C2 N C1 H11 0.0000 000.00 120.00 000.00 0.0000 +IC C3 N C1 H12 0.0000 000.00 120.00 000.00 0.0000 +IC C1 N C2 H21 0.0000 000.00 180.00 000.00 0.0000 +IC C3 N C2 H22 0.0000 000.00 -60.00 000.00 0.0000 +IC C4 N C2 H23 0.0000 000.00 60.00 000.00 0.0000 +IC C1 N C3 H31 0.0000 000.00 180.00 000.00 0.0000 +IC C2 N C3 H32 0.0000 000.00 180.00 000.00 0.0000 +IC C4 N C3 H33 0.0000 000.00 180.00 000.00 0.0000 +IC C1 N C4 H41 0.0000 000.00 180.00 000.00 0.0000 +IC C2 N C4 H42 0.0000 000.00 -60.00 000.00 0.0000 +IC C3 N C4 H43 0.0000 000.00 60.00 000.00 0.0000 +IC N C1 C5 H51 0.0000 000.00 -150.00 000.00 0.0000 +IC N C1 C5 H52 0.0000 000.00 100.00 000.00 0.0000 +IC N C1 C5 O1 0.0000 000.00 -30.00 000.00 0.0000 +IC C1 C5 O1 P1 0.0000 000.00 130.00 000.00 0.0000 +IC C5 O1 P1 O2 0.0000 000.00 -160.0 000.00 0.0000 +IC O3 P1 O1 C5 0.0000 000.00 80.00 000.00 0.0000 +IC O4 P1 O1 C5 0.0000 000.00 -60.00 000.00 0.0000 +IC O1 P1 O2 C6 0.0000 000.00 180.00 000.00 0.0000 +IC H61 C6 O2 P1 0.0000 000.00 0.00 000.00 0.0000 +IC H62 C6 O2 P1 0.0000 000.00 120.00 000.00 0.0000 +IC H63 C6 O2 P1 0.0000 000.00 -120.00 000.00 0.0000 + +RESI GPC 0.00 ! C8H20NO6P glycerolphosphorylcholine +GROUP +ATOM N NG3P0 -0.60 +ATOM C1 CG324 -0.10 ! | +ATOM C2 CG334 -0.35 ! -C3- +ATOM C3 CG334 -0.35 ! | +ATOM C4 CG334 -0.35 ! | | | +ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) +ATOM H12 HGP5 0.25 ! | | | +ATOM H21 HGP5 0.25 ! | +ATOM H22 HGP5 0.25 ! -C1- +ATOM H23 HGP5 0.25 ! | +ATOM H31 HGP5 0.25 ! | +ATOM H32 HGP5 0.25 ! | +ATOM H33 HGP5 0.25 ! | +ATOM H41 HGP5 0.25 ! | +ATOM H42 HGP5 0.25 ! | +ATOM H43 HGP5 0.25 ! | +GROUP ! | +ATOM C5 CG321 -0.08 ! | +ATOM H51 HGA2 0.09 ! H51---C5---H52 +ATOM H52 HGA2 0.09 ! | +ATOM P PG1 1.50 ! (-) O3 O1 +ATOM O3 OG2P1 -0.78 ! \ / +ATOM O4 OG2P1 -0.78 ! P (+) +ATOM O1 OG303 -0.57 ! / \ +ATOM O2 OG303 -0.57 ! (-) O4 O2 +ATOM CG1 CG321 -0.08 ! | +ATOM HG11 HGA2 0.09 ! HG11-CG1-HG12 +ATOM HG12 HGA2 0.09 ! | +GROUP ! | +ATOM CG2 CG311 0.14 ! | +ATOM HG21 HGA1 0.09 ! HG21-CG2-OG2-HO2 +ATOM OG2 OG311 -0.65 ! | +ATOM HO2 HGP1 0.42 ! | +GROUP ! | +ATOM CG3 CG321 0.05 ! | +ATOM HG31 HGA2 0.09 ! HG31-CG3-OG3-HO3 +ATOM HG32 HGA2 0.09 ! | +ATOM OG3 OG311 -0.65 ! HG32 +ATOM HO3 HGP1 0.42 +BOND CG1 O2 CG1 HG11 CG1 HG12 +BOND CG2 CG1 CG2 HG21 CG2 OG2 OG2 HO2 +BOND CG3 CG2 CG3 HG31 CG3 HG32 CG3 OG3 OG3 HO3 +BOND N C1 N C2 N C3 N C4 +BOND C1 H11 C1 H12 C1 C5 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 H43 +BOND C5 H51 C5 H52 +BOND P O1 P O2 P O3 P O4 O1 C5 + +! internal coordinates for analysis +! see H.Hauser,I.Pascher,R.H.Pearson,S.Sundell, BBA 650, 21-51 (1981) +! glycerol backbone +IC O2 CG1 CG2 CG3 0. 0. 0. 0. 0. ! t1 +IC O2 CG1 CG2 OG2 0. 0. 0. 0. 0. ! t2 +IC CG1 CG2 CG3 OG3 0. 0. 0. 0. 0. ! t3 +IC OG2 CG2 CG3 OG3 0. 0. 0. 0. 0. ! t3 + +! zwitterionic headgroup +IC P O2 CG1 CG2 0. 0. 0. 0. 0. ! a1 +IC O1 P O2 CG1 0. 0. 0. 0. 0. ! a2 +IC O2 P O1 C5 0. 0. 0. 0. 0. ! a3 +IC C1 C5 O1 P 0. 0. 0. 0. 0. ! a4 +IC N C1 C5 O1 0. 0. 0. 0. 0. ! a5 +IC C2 N C1 C5 0. 0. 0. 0. 0. ! a6 +IC C3 N C1 C5 0. 0. 0. 0. 0. ! a6 +IC C4 N C1 C5 0. 0. 0. 0. 0. ! a6 +IC O1 O2 *P O3 0. 0. 120. 0. 0. +IC O1 O2 *P O4 0. 0. -120. 0. 0. +PATCH FIRST NONE LAST NONE + +RESI TEA 1.00 ! C8H20N tetra ethylammonium (TEA) + ! S. Crouzy, S. Berneche and B. Roux + ! calc F.E. solvation = -51 kcal/mol + ! versus experiment = -49 kcal/mol + + ! | +GROUP ! -C7- +ATOM N NG3P0 -0.60 ! | +ATOM C1 CG324 -0.10 ! | +ATOM C2 CG324 -0.10 ! -C3- +ATOM C3 CG324 -0.10 ! | +ATOM C4 CG324 -0.10 ! | | | | | +ATOM H11 HGP5 0.25 ! -C6--C2---N---C4--C8- (+) +ATOM H12 HGP5 0.25 ! | | | | | +ATOM H21 HGP5 0.25 ! | +ATOM H22 HGP5 0.25 ! -C1- +ATOM H31 HGP5 0.25 ! | +ATOM H32 HGP5 0.25 ! -C5- +ATOM H41 HGP5 0.25 ! | +ATOM H42 HGP5 0.25 + +! in the following methyl groups, the atom type HAL +! has been changed to HGA3 . adm jr. + +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 +GROUP +ATOM C6 CG331 -0.27 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 +GROUP +ATOM C7 CG331 -0.27 +ATOM H71 HGA3 0.09 +ATOM H72 HGA3 0.09 +ATOM H73 HGA3 0.09 +GROUP +ATOM C8 CG331 -0.27 +ATOM H81 HGA3 0.09 +ATOM H82 HGA3 0.09 +ATOM H83 HGA3 0.09 +BOND N C1 N C2 N C3 N C4 +BOND C1 H11 C1 H12 C1 C5 +BOND C2 H21 C2 H22 C2 C6 +BOND C3 H31 C3 H32 C3 C7 +BOND C4 H41 C4 H42 C4 C8 +BOND C5 H51 C5 H52 C5 H53 +BOND C6 H61 C6 H62 C6 H63 +BOND C7 H71 C7 H72 C7 H73 +BOND C8 H81 C8 H82 C8 H83 + +! ab-initio HF/6-31G* structure +IC C4 N C1 C5 1.4967 107.80 180.00 115.98 1.5217 +IC C5 C1 N C2 1.5217 115.98 -61.05 111.12 1.4950 +IC C5 C1 N C3 1.5217 115.98 61.05 111.12 1.4950 +IC C4 N C1 H11 1.4967 107.80 57.27 105.76 1.0809 +IC C4 N C1 H12 1.4967 107.80 -57.27 105.76 1.0809 +IC C1 N C2 H21 1.5176 111.12 -174.50 108.75 1.0795 +IC C1 N C2 H22 1.5176 111.12 65.81 109.69 1.0773 +IC C1 N C3 H31 1.5176 111.12 174.50 108.75 1.0795 +IC C1 N C3 H32 1.5176 111.12 -65.81 109.69 1.0773 +IC C1 N C4 H41 1.5176 107.80 180.00 109.11 1.0793 +IC C1 N C4 H42 1.5176 107.80 60.03 109.12 1.0793 +IC N C1 C5 H51 1.5176 115.98 180.00 107.05 1.0836 +IC N C1 C5 H52 1.5176 115.98 62.29 112.91 1.0820 +IC N C1 C5 H53 1.5176 115.98 -62.29 112.91 1.0820 +IC C3 N C2 C6 1.4967 107.80 180.00 115.98 1.5217 +IC N C1 C6 H61 1.5176 115.98 180.00 107.05 1.0836 +IC N C1 C6 H62 1.5176 115.98 62.29 112.91 1.0820 +IC N C1 C6 H63 1.5176 115.98 -62.29 112.91 1.0820 +IC C2 N C3 C7 1.4967 107.80 180.00 115.98 1.5217 +IC N C1 C7 H71 1.5176 115.98 180.00 107.05 1.0836 +IC N C1 C7 H72 1.5176 115.98 62.29 112.91 1.0820 +IC N C1 C7 H73 1.5176 115.98 -62.29 112.91 1.0820 +IC C1 N C4 C8 1.4967 107.80 180.00 115.98 1.5217 +IC N C1 C8 H81 1.5176 115.98 180.00 107.05 1.0836 +IC N C1 C8 H82 1.5176 115.98 62.29 112.91 1.0820 +IC N C1 C8 H83 1.5176 115.98 -62.29 112.91 1.0820 + +RESI ETAM 1.00 ! C2H8NO ethanolamine +GROUP +ATOM N NG3P3 -0.30 ! HN2 +ATOM HN1 HGP2 0.33 ! | +ATOM HN2 HGP2 0.33 ! (+) HN1---N---HN3 +ATOM HN3 HGP2 0.33 ! | +ATOM C1 CG324 0.13 ! | +ATOM H11 HGA2 0.09 ! H12---C1---H11 +ATOM H12 HGA2 0.09 ! | +GROUP ! | +ATOM C5 CG321 0.05 ! | +ATOM H51 HGA2 0.09 ! H52---C5---H51 +ATOM H52 HGA2 0.09 ! | +ATOM OH1 OG311 -0.65 ! OH1---HO1 +ATOM HO1 HGP1 0.42 +BOND N HN1 N HN2 N HN3 N C1 +BOND C1 H11 C1 H12 C1 C5 +BOND C5 H51 C5 H52 +BOND C5 OH1 OH1 HO1 +! HF/6-31G* OPTIMIZED STRUCTURE: +IC N C1 C5 OH1 1.5084 107.86 48.44 104.92 1.3987 +IC C1 C5 OH1 HO1 1.5191 104.92 173.19 111.99 0.9495 +IC HN1 N C1 C5 1.0145 108.35 -49.03 107.86 1.5191 +IC HN2 N C1 C5 1.0107 112.05 69.23 107.86 1.5191 +IC HN3 N C1 C5 1.0102 112.39 -169.37 107.86 1.5191 +IC N C5 *C1 H11 0.0000 000.00 120.00 000.00 0.0000 +IC N C5 *C1 H12 0.0000 000.00 -120.00 000.00 0.0000 +IC OH1 C1 *C5 H51 0.0000 000.00 120.00 000.00 0.0000 +IC OH1 C1 *C5 H52 0.0000 000.00 -120.00 000.00 0.0000 + +RESI GLYC 0.00 ! C7H12O4 Model compound for glycerol headgroup the + ! aliphatic tail linker region +GROUP +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 +GROUP +ATOM C1 CG321 0.08 ! H12 H21 H31 +ATOM H11 HGA2 0.09 ! | | | +ATOM H12 HGA2 0.09 ! H11--C1--C2--C3--H32 +ATOM O4 OG302 -0.49 ! / | | +ATOM C5 CG2O2 0.90 ! O4 O8 H33 +ATOM O6 OG2D1 -0.63 ! / \ +ATOM C7 CG331 -0.31 ! O6=C5 C9=O10 +ATOM H71 HGA3 0.09 ! / \ +ATOM H72 HGA3 0.09 ! H71-C7-H73 H113-C11-H111 +ATOM H73 HGA3 0.09 ! | | +GROUP ! H72 H112 +ATOM C2 CG311 0.17 +ATOM H21 HGA1 0.09 +ATOM O8 OG302 -0.49 +ATOM C9 CG2O2 0.90 +ATOM O10 OG2D1 -0.63 +ATOM C11 CG331 -0.31 +ATOM H111 HGA3 0.09 +ATOM H112 HGA3 0.09 +ATOM H113 HGA3 0.09 +BOND C1 C2 C2 C3 +BOND C1 O4 O4 C5 C5 C7 C5 O6 +BOND C2 O8 O8 C9 C9 C11 C9 O10 +BOND C1 H11 C1 H12 +BOND C2 H21 +BOND C3 H31 C3 H32 C3 H33 +BOND C7 H71 C7 H72 C7 H73 +BOND C11 H111 C11 H112 C11 H113 +IMPR C5 C7 O6 O4 +IMPR C9 C11 O10 O8 +! internal coordinates +IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 +IC H31 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 O8 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C2 C1 O4 0.0000 0.00 180.00 0.00 0.0000 +IC O4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC O4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C1 O4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O4 C5 O6 0.0000 0.00 0.00 0.00 0.0000 +IC O6 O4 *C5 C7 0.0000 0.00 180.00 0.00 0.0000 +IC O4 C5 C7 H71 0.0000 0.00 180.00 0.00 0.0000 +IC H71 C5 *C7 H72 0.0000 0.00 120.00 0.00 0.0000 +IC H71 C5 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C2 O8 C9 0.0000 0.00 90.00 0.00 0.0000 +IC C2 O8 C9 O10 0.0000 0.00 0.00 0.00 0.0000 +IC O10 O8 *C9 C11 0.0000 0.00 180.00 0.00 0.0000 +IC O8 C9 C11 H111 0.0000 0.00 180.00 0.00 0.0000 +IC H111 C9 *C11 H112 0.0000 0.00 120.00 0.00 0.0000 +IC H111 C9 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000 + +RESI AAPM -1.00 ! C8H14O8P acetyl,acetyl-phosphatidylmethanol +GROUP ! Model compound for glycerol headgroup the +ATOM P1 PG1 1.50 ! aliphatic tail linker region, phosphorylated +ATOM OP3 OG2P1 -0.78 +ATOM OP4 OG2P1 -0.78 ! HP11 +ATOM OP1 OG303 -0.57 ! | +ATOM OP2 OG303 -0.57 ! HP13-CP1-HP12 + ! \ +ATOM CP1 CG331 -0.17 ! (-)OP3 OP1 +ATOM HP11 HGA3 0.09 ! \ / +ATOM HP12 HGA3 0.09 ! P1 (+) +ATOM HP13 HGA3 0.09 ! / \ + ! (-)OP4 OP2 + ! \ +ATOM C3 CG321 -0.08 ! \ Combining DMEP and GLYC lead to omission +ATOM H31 HGA2 0.09 ! \ of the C2 methylene group +ATOM H32 HGA2 0.09 ! \ +GROUP ! | +ATOM C1 CG321 0.08 ! H12 H21 | +ATOM H11 HGA2 0.09 ! | | | +ATOM H12 HGA2 0.09 ! H11--C1--C2--C3--H31 +ATOM O4 OG302 -0.49 ! / | | +ATOM C5 CG2O2 0.90 ! O4 O8 H32 +ATOM O6 OG2D1 -0.63 ! / \ +ATOM C7 CG331 -0.31 ! O6=C5 C9=O10 +ATOM H71 HGA3 0.09 ! / \ +ATOM H72 HGA3 0.09 ! H71-C7-H73 H113-C11-H111 +ATOM H73 HGA3 0.09 ! | | +GROUP ! H72 H112 +ATOM C2 CG311 0.17 +ATOM H21 HGA1 0.09 +ATOM O8 OG302 -0.49 +ATOM C9 CG2O2 0.90 +ATOM O10 OG2D1 -0.63 +ATOM C11 CG331 -0.31 +ATOM H111 HGA3 0.09 +ATOM H112 HGA3 0.09 +ATOM H113 HGA3 0.09 +BOND P1 OP1 P1 OP2 P1 OP3 P1 OP4 OP1 CP1 +BOND CP1 HP11 CP1 HP12 CP1 HP13 OP2 C3 +BOND C1 C2 C2 C3 +BOND C1 O4 O4 C5 C5 C7 C5 O6 +BOND C2 O8 O8 C9 C9 C11 C9 O10 +BOND C1 H11 C1 H12 C2 H21 C3 H31 C3 H32 +BOND C7 H71 C7 H72 C7 H73 +BOND C11 H111 C11 H112 C11 H113 +IMPR C5 C7 O6 O4 +IMPR C9 C11 O10 O8 +! internal coordinates from ic generate, dihedrals corrected +IC CP1 OP1 P1 OP2 0.0000 0.00 60.00 0.00 0.0000 +IC OP1 OP2 *P1 OP3 0.0000 0.00 120.00 0.00 0.0000 +IC OP1 OP2 *P1 OP4 0.0000 0.00 -120.00 0.00 0.0000 +IC OP2 P1 OP1 CP1 0.0000 0.00 60.00 0.00 0.0000 +IC P1 OP1 CP1 HP11 0.0000 0.00 180.00 0.00 0.0000 +IC HP11 OP1 *CP1 HP12 0.0000 0.00 120.00 0.00 0.0000 +IC HP11 OP1 *CP1 HP13 0.0000 0.00 -120.00 0.00 0.0000 +IC OP1 P1 OP2 C3 0.0000 0.00 -120.00 0.00 0.0000 +IC P1 OP2 C3 C2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 OP2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 OP2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC OP2 C3 C2 C1 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 O8 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C2 C1 O4 0.0000 0.00 180.00 0.00 0.0000 +IC O4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC O4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C1 O4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O4 C5 O6 0.0000 0.00 180.00 0.00 0.0000 +IC O6 O4 *C5 C7 0.0000 0.00 180.00 0.00 0.0000 +IC O4 C5 C7 H71 0.0000 0.00 180.00 0.00 0.0000 +IC H71 C5 *C7 H72 0.0000 0.00 120.00 0.00 0.0000 +IC H71 C5 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C2 O8 C9 0.0000 0.00 60.00 0.00 0.0000 +IC C2 O8 C9 O10 0.0000 0.00 180.00 0.00 0.0000 +IC O10 O8 *C9 C11 0.0000 0.00 180.00 0.00 0.0000 +IC O8 C9 C11 H111 0.0000 0.00 180.00 0.00 0.0000 +IC H111 C9 *C11 H112 0.0000 0.00 120.00 0.00 0.0000 +IC H111 C9 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000 +!Small corrections + +RESI MBUT 0.00 ! C5H10O2 methyl-butyrate +GROUP +ATOM C4 CG331 -0.27 ! H42 +ATOM H41 HGA3 0.09 ! | +ATOM H42 HGA3 0.09 ! H41-C4-H43 +ATOM H43 HGA3 0.09 ! | +GROUP ! | +ATOM C3 CG321 -0.18 ! H31-C3-H32 +ATOM H31 HGA2 0.09 ! | +ATOM H32 HGA2 0.09 ! | +GROUP ! H21-C2-H22 +ATOM C2 CG321 -0.22 ! | +ATOM H21 HGA2 0.09 ! | +ATOM H22 HGA2 0.09 ! C1 HM1 +ATOM C1 CG2O2 0.90 ! // \ / +ATOM O1 OG2D1 -0.63 ! O1 OM-CM-HM2 +ATOM OM OG302 -0.49 ! \ +ATOM CM CG331 -0.01 ! HM3 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 +BOND C1 OM OM CM CM HM1 CM HM2 CM HM3 +BOND C1 C2 C2 H21 C2 H22 +BOND C2 C3 C3 H31 C3 H32 +BOND C3 C4 C4 H41 C4 H42 C4 H43 +DOUBLE C1 O1 +IMPR C1 C2 O1 OM + +IC C1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000 +IC C3 C2 C1 OM 0.0000 0.00 180.00 0.00 0.0000 +IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 +IC H41 C4 C3 C2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C2 C1 OM 0.0000 0.00 180.00 0.00 0.0000 +IC OM C2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C1 OM CM 0.0000 0.00 180.00 0.00 0.0000 +IC C1 OM CM HM1 0.0000 0.00 180.00 0.00 0.0000 +IC HM1 OM *CM HM2 0.0000 0.00 120.00 0.00 0.0000 +IC HM1 OM *CM HM3 0.0000 0.00 -120.00 0.00 0.0000 + +!toppar_all27_na_base_modifications.str + +RESI DFT 0.00 ! C7H6F2 2,4-difluorotoluene +GROUP ! adm jr. w/Daniel Barsky +ATOM C1 CG2R61 -0.24 +ATOM C2 CG2R66 0.28 +ATOM C3 CG2R61 -0.24 ! F4 +ATOM C4 CG2R66 0.22 ! | +ATOM C5 CG2R61 0.10 ! H51 C4 H3 +ATOM C6 CG2R61 -0.28 ! \ / \\ / +ATOM H1 HGR62 0.21 ! H52--C5M-C5 C3 +ATOM F2 FGR1 -0.21 ! / || | +ATOM H3 HGR62 0.19 ! H52 C6 C2 +ATOM F4 FGR1 -0.21 ! / \ // \ +ATOM C5M CG331 -0.24 ! H6 C1 F2 +ATOM H51 HGA3 0.07 ! | +ATOM H52 HGA3 0.07 ! H1 +ATOM H53 HGA3 0.07 +ATOM H6 HGR61 0.21 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C1 H1 C2 F2 C3 H3 C4 F4 C5 C5M C6 H6 +BOND C5M H51 C5M H52 C5M H53 +IC C1 C2 C3 C4 0.00 0.00 0.00 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 0.00 0.00 0.00 +IC C3 C4 C5 C6 0.00 0.00 0.00 0.00 0.00 +IC C4 C5 C6 C1 0.00 0.00 0.00 0.00 0.00 +IC C5 C6 C1 C2 0.00 0.00 0.00 0.00 0.00 +IC C6 C1 C2 C3 0.00 0.00 0.00 0.00 0.00 +IC C3 C2 C1 H1 0.00 0.00 180.00 0.00 0.00 +IC C4 C3 C2 F2 0.00 0.00 180.00 0.00 0.00 +IC C5 C4 C3 H3 0.00 0.00 180.00 0.00 0.00 +IC C6 C5 C4 F4 0.00 0.00 180.00 0.00 0.00 +IC C3 C4 C5 C5M 0.00 0.00 180.00 0.00 0.00 +IC C4 C5 C6 H6 0.00 0.00 180.00 0.00 0.00 +IC C4 C5 C5M H51 0.00 0.00 180.00 0.00 0.00 +IC H51 C5 *C5M H52 0.00 0.00 60.00 0.00 0.00 +IC H51 C5 *C5M H53 0.00 0.00 240.00 0.00 0.00 + +RESI DFB 0.00 ! C6H4F2 1,3-difluorobenzene aka m-difluorobenzene + ! adm jr. w/Daniel Barsky +GROUP ! atom numbering based in difluorotoluene +ATOM C1 CG2R61 -0.26 +ATOM H1 HGR62 0.23 ! F4 +ATOM C2 CG2R66 0.27 ! | +ATOM F2 FGR1 -0.19 ! H5 C4 H3 +ATOM C3 CG2R61 -0.23 ! \ / \\ / +ATOM H3 HGR62 0.19 ! C5 C3 +ATOM C4 CG2R66 0.27 ! || | +ATOM F4 FGR1 -0.19 ! C6 C2 +ATOM C5 CG2R61 -0.26 ! / \ // \ +ATOM H5 HGR62 0.23 ! H6 C1 F2 +ATOM C6 CG2R61 -0.32 ! | +ATOM H6 HGR61 0.26 ! H1 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C1 H1 C2 F2 C3 H3 C4 F4 C5 H5 C6 H6 + +IC C1 C2 C3 C4 0.00 0.00 0.00 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 0.00 0.00 0.00 +IC C3 C4 C5 C6 0.00 0.00 0.00 0.00 0.00 +IC C4 C5 C6 C1 0.00 0.00 0.00 0.00 0.00 +IC C5 C6 C1 C2 0.00 0.00 0.00 0.00 0.00 +IC C6 C1 C2 C3 0.00 0.00 0.00 0.00 0.00 +IC C3 C2 C1 H1 0.00 0.00 180.00 0.00 0.00 +IC C4 C3 C2 F2 0.00 0.00 180.00 0.00 0.00 +IC C5 C4 C3 H3 0.00 0.00 180.00 0.00 0.00 +IC C6 C5 C4 F4 0.00 0.00 180.00 0.00 0.00 +IC C3 C4 C5 H5 0.00 0.00 180.00 0.00 0.00 +IC C4 C5 C6 H6 0.00 0.00 180.00 0.00 0.00 + +!toppar_all27_na_bkb_modifications.str +RESI BPET -2.00 ! C4H10O8P2 Bis-methylphosphate-ethane + ! adm jr., w/Daniel Barsky +GROUP +ATOM C1 CG331 -0.17 ! H11 +ATOM H11 HGA3 0.09 ! | +ATOM H12 HGA3 0.09 ! H13-C1-H12 +ATOM H13 HGA3 0.09 ! \ +ATOM O2 OG303 -0.57 ! O31 O2 +ATOM P3 PG1 1.50 ! \\ / +ATOM O31 OG2P1 -0.78 ! (-) P3 +ATOM O32 OG2P1 -0.78 ! // \ +ATOM O4 OG303 -0.57 ! O32 O4 +ATOM C5 CG321 -0.08 ! / +ATOM H51 HGA2 0.09 ! H51-C5-H52 +ATOM H52 HGA2 0.09 ! | +ATOM C6 CG321 -0.08 ! H51-C6-H52 +ATOM H61 HGA2 0.09 ! \ +ATOM H62 HGA2 0.09 ! O81 O7 +ATOM O7 OG303 -0.57 ! \\ / +ATOM P8 PG1 1.50 ! (-) P8 +ATOM O81 OG2P1 -0.78 ! // \ +ATOM O82 OG2P1 -0.78 ! O82 O9 +ATOM O9 OG303 -0.57 ! / +ATOM C10 CG331 -0.17 ! H101-C10-H102 +ATOM H101 HGA3 0.09 ! | +ATOM H102 HGA3 0.09 ! H103 +ATOM H103 HGA3 0.09 + +BOND C1 O2 O2 P3 P3 O4 O4 C5 C5 C6 C6 O7 +BOND O7 P8 P8 O9 O9 C10 P3 O31 P3 O32 +BOND P8 O81 P8 O82 +BOND C1 H11 C1 H12 C1 H13 C5 H51 C5 H52 +BOND C6 H61 C6 H62 C10 H101 C10 H102 C10 H103 +!from IC generate +IC H11 C1 O2 P3 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O2 P3 O4 0.0000 0.00 180.00 0.00 0.0000 +IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC O4 O2 *P3 O31 0.0000 0.00 120.00 0.00 0.0000 +IC O4 O2 *P3 O32 0.0000 0.00 -120.00 0.00 0.0000 +IC O2 P3 O4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC P3 O4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 O4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C6 O4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC O4 C5 C6 O7 0.0000 0.00 180.00 0.00 0.0000 +IC O7 C5 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC O7 C5 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C6 O7 P8 0.0000 0.00 180.00 0.00 0.0000 +IC C6 O7 P8 O9 0.0000 0.00 180.00 0.00 0.0000 +IC O9 O7 *P8 O81 0.0000 0.00 120.00 0.00 0.0000 +IC O9 O7 *P8 O82 0.0000 0.00 -120.00 0.00 0.0000 +IC O7 P8 O9 C10 0.0000 0.00 180.00 0.00 0.0000 +IC P8 O9 C10 H101 0.0000 0.00 180.00 0.00 0.0000 +IC H101 O9 *C10 H102 0.0000 0.00 120.00 0.00 0.0000 +IC H101 O9 *C10 H103 0.0000 0.00 -120.00 0.00 0.0000 + +RESI ABNS 0.00 ! C5H10O3 abasic deoxyribose nucleoside (susil) + ! adm jr., w/Daniel Barsky +GROUP +ATOM H5T HGP1 0.42 +ATOM O5' OG311 -0.65 +ATOM C5' CG321 0.05 ! H5T +ATOM H51' HGA2 0.09 ! \ +ATOM H52' HGA2 0.09 ! H51' O5' +ATOM C4' CG3C51 0.11 ! \ / +ATOM H42' HGA1 0.09 ! H52'--C5' O4' H11' +ATOM O4' OG3C51 -0.40 ! \ / \ / +ATOM C1' CG3C52 0.02 ! H42'-C4' C1'-H12' +ATOM H11' HGA2 0.09 ! | | +ATOM H12' HGA2 0.09 ! C3'---C2'-H21' +ATOM C2' CG3C52 -0.18 ! / | \ +ATOM H21' HGA2 0.09 ! O3' H31' H22' +ATOM H22' HGA2 0.09 ! | +ATOM C3' CG3C51 0.14 ! H32' +ATOM H31' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 + +BOND O4' C4' O4' C1' C4' C5' C4' H42' C4' C3' +BOND C1' H11' C1' H12' C1' C2' C2' H21' C2' H22' +BOND C3' H31' C3' O3' O3' H32' C5' O5' C5' H51' +BOND C5' H52' O5' H5T C2' C3' + +IC O4' C1' C2' C3' 1.433 104.1 41.2 100.9 1.525 +IC C1' C2' C3' C4' 1.521 100.9 325.1 102.6 1.533 +IC C2' C3' C4' C5' 1.525 102.6 257.8 113.7 1.513 +IC C3' C4' C5' O5' 1.534 113.7 46.5 108.2 1.428 +IC C4' C5' O5' H5T 1.513 108.2 170.4 107.7 0.971 +IC C3' C4' C5' H52' 1.534 113.7 167.5 108.4 1.098 +IC C3' C4' C5' H51' 1.534 113.7 285.5 109.1 1.101 +IC C2' C3' C4' H42' 1.525 102.6 135.9 108.6 1.099 +IC C1' C2' C3' H31' 1.521 100.9 204.2 113.0 1.097 +IC C1' C2' C3' O3' 1.521 100.9 78.3 111.7 1.434 +IC C2' C3' O3' H32' 1.525 111.7 65.4 107.1 0.973 +IC O4' C1' C2' H22' 1.433 104.1 162.1 113.9 1.096 +IC O4' C1' C2' H21' 1.433 104.1 285.5 110.1 1.093 +IC O4' C1' C2' H11' 1.433 104.1 243.2 26.8 2.209 +IC O4' C1' C2' H12' 1.433 104.1 119.0 28.2 2.173 + +! May need to revisit the phosphoramidates when we get to the anionic sulfamates and try an aromatic one. -- Kenno +RESI PHA -1.00 ! C2H7NO3P Phosphoramidate (backbone for DNA) +GROUP +ATOM P1 PG1 1.57 +ATOM O3 OG2P1 -0.82 +ATOM O4 OG2P1 -0.82 +ATOM O2 OG303 -0.56 ! H11 +ATOM N1 NG2S3 -0.86 ! | +ATOM H1 HGP1 0.33 ! H13- C1-H12 + ! \ +ATOM C1 CG331 -0.19 ! (-)O3 N1-H1 +ATOM H11 HGA3 0.09 ! \ / +ATOM H12 HGA3 0.09 ! P1(+1) +ATOM H13 HGA3 0.09 ! / \ + ! (-)O4 O2 +ATOM C2 CG331 -0.19 ! / +ATOM H21 HGA3 0.09 ! H23-C2-H22 +ATOM H22 HGA3 0.09 ! | +ATOM H23 HGA3 0.09 ! H21 + +BOND P1 N1 P1 O2 P1 O3 P1 O4 N1 C2 N1 H1 O2 C1 +BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 +! IC FOR THE g,g crystal conformation (6-31G* opt. structure) +IC O3 P1 N1 C2 1.4816 107.70 342.80 123.13 1.4559 +IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986 +IC O4 P1 O2 C1 1.4812 105.80 43.90 118.08 1.4331 +IC N1 P1 O2 C1 1.6728 99.90 158.10 118.08 1.4331 +IC O2 P1 N1 C2 1.6480 99.90 96.20 123.13 1.4559 +IC H11 C1 O2 P1 1.0913 113.30 253.00 123.13 1.6728 +IC H12 C1 O2 P1 1.0790 106.20 12.40 123.13 1.6728 +IC H13 C1 O2 P1 1.0898 111.90 131.00 123.13 1.6728 +IC H21 C2 N1 P1 1.0841 108.20 196.00 118.08 1.6480 +IC H22 C2 N1 P1 1.0805 109.90 316.40 118.08 1.6480 +IC H23 C2 N1 P1 1.0862 111.20 76.70 118.08 1.6480 +PATC FIRS NONE LAST NONE + +RESI TPHC -1.00 ! C5H11NO4P monoanionic 3'phosphoramidate-tetrahydrofuran +! used to fit epsilon +! Charges and atom types for the monoanionic phosphate groups were +! transfered from residue PHA +! Atom types for aliphatic hydrogens are a mess + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H41' O4' H11' +ATOM C4' CG3C52 0.02 ! \ / \ / +ATOM H41' HGA2 0.09 ! H42'-C4' C1'-H12' +ATOM H42' HGA2 0.09 ! | | +GROUP ! H31'-C3'-C2'-H21' +ATOM C2' CG3C52 -0.18 ! / \ +ATOM H21' HGA2 0.09 ! H1-N1 O3 H22' +ATOM H22' HGA2 0.09 ! \ / +GROUP ! P1 +ATOM C3' CG3C51 -0.01 ! / \ +ATOM H31' HGA1 0.09 ! O2 O4 +ATOM N1 NG2S3 -0.86 ! | +ATOM H1 HGP1 0.33 ! H51'-C5-H52' +ATOM P1 PG1 1.57 ! | +ATOM O3 OG2P1 -0.82 ! H53' +ATOM O4 OG2P1 -0.82 +ATOM O2 OG303 -0.56 +ATOM C5' CG331 -0.19 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' N1 +BOND N1 H1 C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' +BOND C4' H41' C4' H42' N1 P1 P1 O3 P1 O4 P1 O2 +BOND O2 C5' C5' H51' C5' H52' C5' H53' +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC O4' C2' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 +IC O4' C2' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 +IC C1' C3' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 +IC C1' C3' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 +IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC N1 C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986 +IC P1 N1 C3' C4' 1.7190 119.98 185.77 110.95 1.5332 +IC O3 P1 N1 C3' 1.4771 109.35 14.75 120.00 1.4525 +IC O4 P1 N1 C3' 1.4818 105.19 150.42 120.00 1.4525 +IC O2 P1 N1 C3' 1.6379 101.65 263.47 120.00 1.4525 +IC C5' O2 P1 N1 1.3955 119.61 286.08 101.65 1.7190 +IC H51' C5' O2 P1 1.0859 107.43 179.85 119.61 1.6379 +IC H52' C5' O2 P1 1.0835 111.18 299.56 119.61 1.6379 +IC H53' C5' O2 P1 1.0868 111.29 60.84 119.61 1.6379 + +PATC FIRS NONE LAST NONE + +RESI THNI 0.00 ! C8H13N3O2 tetrahydrofuran with 3'-NH2, 5'-CH2OH, 1'-imidazole +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 3 asymmetric carbons. +ATOM C4' CG3C51 0.11 ! Abs. config is arbitrary. +ATOM H42' HGA1 0.09 +ATOM C1' CG3C51 0.11 +ATOM H12' HGA1 0.09 +GROUP +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +ATOM CG CG2R51 -0.05 ! HE1 +ATOM HG HGR52 0.09 ! / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / | +ATOM ND1 NG2R51 -0.04 ! HG-CG | +ATOM CE1 CG2R53 0.25 ! \ | +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM N1 NG321 -0.91 +ATOM H1 HGPAM2 0.34 +ATOM H2 HGPAM2 0.34 +GROUP ! Methyl group on C4' +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5' HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' N1 N1 H1 N1 H2 C1' H12' C2' H21' C2' H22' +BOND C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5' +BOND C1' ND1 ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC N1 C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H1 N1 C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H2 N1 C3' C2' 0.0 0.0 60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 +IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0 +IC H5' O5' C5' C4' 0.0 0.0 59.68 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI THNP -1.00 ! C9H15N3O5P Tetrahydrofuran with 3'-NH-PO2-OCH3, 5'-CH2OH, 1'-imidazole +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 3 asymmetric carbons. +ATOM C4' CG3C51 0.11 ! Abs. config is arbitrary. +ATOM H42' HGA1 0.09 +ATOM C1' CG3C51 0.11 +ATOM H12' HGA1 0.09 +GROUP +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +ATOM CG CG2R51 -0.05 ! HE1 +ATOM HG HGR52 0.09 ! / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / | +ATOM ND1 NG2R51 -0.04 ! HG-CG | +ATOM CE1 CG2R53 0.25 ! \ | +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 +GROUP ! Methyl group on C4' +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5' HGP1 0.42 + +GROUP ! phosphoramidate group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 -0.01 +ATOM N1 NG2S3 -0.86 +ATOM H1 HGP1 0.33 +ATOM P1 PG1 1.57 +ATOM O3 OG2P1 -0.82 +ATOM O4 OG2P1 -0.82 +ATOM O5 OG303 -0.56 +ATOM C5 CG331 -0.19 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' N1 N1 H1 C1' H12' C2' H21' C2' H22' +BOND C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5' +BOND C1' ND1 ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +BOND P1 N1 P1 O5 P1 O3 P1 O4 O5 C5 +BOND C5 H51 C5 H52 C5 H53 +! This IC table is only an initial guess: +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC ND1 C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC C5' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC N1 C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P1 N1 C3' C4' 0.0000 000.00 180.00 000.00 0.0000 +IC C3' N1 P1 O5 0.0000 000.00 -95.22 000.00 0.0000 +IC O5 N1 *P1 O3 0.0000 000.00 -115.82 000.00 0.0000 +IC O5 N1 *P1 O4 0.0000 000.00 115.90 000.00 0.0000 +IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986 +IC C5 O5 P1 N1 0.0000 000.00 -46.90 000.00 0.0000 +IC H51 C5 O5 P1 0.0000 000.00 180.00 000.00 0.0000 +IC H52 C5 O5 P1 0.0000 000.00 60.00 000.00 0.0000 +IC H53 C5 O5 P1 0.0000 000.00 -60.00 000.00 0.0000 +IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0 +IC H5' O5' C5' C4' 0.0 0.0 59.68 0.0 0.0 +PATC FIRS NONE LAST NONE + +!toppar_all27_na_carbocyclic.str +RESI CPEN 0.00 ! C5H10 cyclopentane, adm jr. + ! with north atom types + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C1 CG3C52 -0.18 ! H51 H52 +ATOM H11 HGA2 0.09 ! \ / +ATOM H12 HGA2 0.09 ! C5 +GROUP ! H41 / \ H11 +ATOM C2 CG3C52 -0.18 ! \ / \ / +ATOM H21 HGA2 0.09 ! H42-C4 C1-H12 +ATOM H22 HGA2 0.09 ! | | +GROUP ! H31-C3------C2-H21 +ATOM C3 CG3C52 -0.18 ! | | +ATOM H31 HGA2 0.09 ! H32 H22 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG3C52 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG3C52 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 +BOND C1 H11 C1 H12 C2 H21 C2 H22 +BOND C3 H31 C3 H32 C4 H41 C4 H42 +BOND C5 H51 C5 H52 +! internal coordinates from parameter file, note initial planar geometry +IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 +IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 +IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 +IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 +IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI CPES 0.00 ! C5H10 cyclopentane, adm jr. + ! with south atom types + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C1 CG3C52 -0.18 ! H51 H52 +ATOM H11 HGA2 0.09 ! \ / +ATOM H12 HGA2 0.09 ! C5 +GROUP ! H41 / \ H11 +ATOM C2 CG3C52 -0.18 ! \ / \ / +ATOM H21 HGA2 0.09 ! H42-C4 C1-H12 +ATOM H22 HGA2 0.09 ! | | +GROUP ! H31-C3------C2-H21 +ATOM C3 CG3C52 -0.18 ! | | +ATOM H31 HGA2 0.09 ! H32 H22 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG3C52 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG3C52 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 +BOND C1 H11 C1 H12 C2 H21 C2 H22 +BOND C3 H31 C3 H32 C4 H41 C4 H42 +BOND C5 H51 C5 H52 +! internal coordinates from parameter file, note initial planar geometry +IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 +IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 +IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 +IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 +IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI BPNP -1.00 ! C7H12O4P North carbocyclic sugar with 3'-OPOCH3 + ! used to parameterize epsilon + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C2 CG3C51 0.01 ! This charge changed from -0.09 to make it +ATOM H21 HGA1 0.09 ! compatible with -OPOCH3 +ATOM O3' OG303 -0.57 +ATOM P PG1 1.50 +ATOM O1P OG2P1 -0.78 +ATOM O2P OG2P1 -0.78 +ATOM O5' OG303 -0.57 +ATOM C5' CG331 -0.17 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + ! H61 H62 + ! \ / + ! C6 +GROUP ! / \ H11 +ATOM C4 CG3C52 -0.18 ! / \ / +ATOM H41 HGA2 0.09 ! H51-C5-----C1 H51' +ATOM H42 HGA2 0.09 ! | | / +GROUP ! H41-C4 C2--O3'--P--O5'-C5'-H52' +ATOM C3 CG3C52 -0.18 ! / \ / \ // \ _ \ +ATOM H31 HGA2 0.09 ! H42 \ / H21 O1P O2P H53' +ATOM H32 HGA2 0.09 ! C3 +GROUP ! / \ +ATOM C1 CG3RC1 -0.09 ! H31 H32 +ATOM H11 HGA1 0.09 +GROUP +ATOM C5 CG3RC1 -0.09 +ATOM H51 HGA1 0.09 +GROUP +ATOM C6 CG3C31 -0.18 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C1 C5 C6 C6 C1 C5 H51 +BOND C2 H21 C4 H42 C3 H31 C3 H32 +BOND C4 H41 C6 H61 C1 H11 +BOND C6 H62 C2 O3' O3' P P O1P +BOND P O2P P O5' O5' C5' C5' H51' +BOND C5' H52' C5' H53' +! internal coordinates from parameter file, note initial planar geometry +IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 +IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C5 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 240.0 0.00 0.0000 +IC C1 C3 *C2 O3' 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 +IC C1 C4 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C1 *C5 C6 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000 +IC O3' C2 C1 C5 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C2 C1 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C2 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C2 0.0 0.0 60.0 0.0 0.0 +IC O5' P O3' C2 0.0 0.0 180.0 0.0 0.0 +IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0 +IC H51' C5' O5' P 0.0 0.0 60.0 0.0 0.0 +IC H52' C5' O5' P 0.0 0.0 -60.0 0.0 0.0 +IC H53' C5' O5' P 0.0 0.0 180.0 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI BPSP -1.00 ! C7H12O4P south carbcyclic sugar with 3'-OPOCH3 + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C1 CG3RC1 -0.09 ! H31 H32 +ATOM H11 HGA1 0.09 ! \ / + ! C6 +GROUP ! / \ +ATOM C2 CG3C52 -0.18 ! / \ +ATOM H21 HGA2 0.09 ! H51-C5------C1-H11 +ATOM H22 HGA2 0.09 ! | | +GROUP ! H41-C4 C2-H22 +ATOM C6 CG3C31 -0.18 ! / \ / \ +ATOM H61 HGA2 0.09 ! H42 \ / H21 +ATOM H62 HGA2 0.09 ! C3-H31 +GROUP ! | +ATOM C4 CG3C52 -0.18 ! O3' H51' +ATOM H41 HGA2 0.09 ! \ / +ATOM H42 HGA2 0.09 ! P--O5'-C5'-H52' + ! // \ _ \ +GROUP ! O1P O2P H53' +ATOM C5 CG3RC1 -0.09 +ATOM H51 HGA1 0.09 +GROUP +ATOM C3 CG3C51 0.01 ! This charge changed from -0.09 to make it +ATOM H31 HGA1 0.09 ! compatible with -OPOCH3 +ATOM O3' OG303 -0.57 +ATOM P PG1 1.50 +ATOM O1P OG2P1 -0.78 +ATOM O2P OG2P1 -0.78 +ATOM O5' OG303 -0.57 +ATOM C5' CG331 -0.17 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C1 C5 C6 C6 C1 C4 H42 +BOND C1 H11 C2 H21 C2 H22 +BOND C6 H61 C6 H62 C4 H41 +BOND C5 H51 C3 H31 C3 O3' O3' P +BOND P O1P P O2P P O5' O5' C5' +BOND C5' H51' C5' H52' C5' H53' +! internal coordinates +IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 +IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 +IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C5 *C1 C6 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C4 *C3 O3' 0.0000 0.00 240.0 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 +IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000 +IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000 +IC O3' C3 C4 C5 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3 C4 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3 0.0 0.0 60.0 0.0 0.0 +IC O5' P O3' C3 0.0 0.0 180.0 0.0 0.0 +IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0 +IC H51' C5' O5' P 0.0 0.0 60.0 0.0 0.0 +IC H52' C5' O5' P 0.0 0.0 -60.0 0.0 0.0 +IC H53' C5' O5' P 0.0 0.0 180.0 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI CSAD 0.00 ! C11H13N5 carbocyclic sugar with adenine base, south + ! base attached to C1 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C52 -0.18 ! / \ +ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------* +ATOM H22S HGA2 0.09 ! | | +GROUP ! H41S-C4S C2S-H22S +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 0.00 +ATOM C5 CG2RC0 0.28 ! H61 H62 +ATOM N7 NG2R50 -0.71 ! \ / +ATOM C8 CG2R53 0.34 ! N6 +ATOM H8 HGR52 0.12 ! | +ATOM N9 NG2R51 -0.05 ! C6 + ! // \ +ATOM N1 NG2R62 -0.74 ! N1 C5--N7\\ +ATOM C2 CG2R64 0.50 ! | || C8-H8 +ATOM H2 HGR62 0.13 ! C2 C4--N9/ +ATOM N3 NG2R62 -0.75 ! / \\ / \ +ATOM C4 CG2RC0 0.43 ! H2 N3 \ +ATOM C6 CG2R64 0.46 ! \ +ATOM N6 NG2S3 -0.77 ! \ +ATOM H61 HGP4 0.38 ! \ +ATOM H62 HGP4 0.38 ! * + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C2S H21S C2S H22S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C1S N9 +BOND N9 C4 N9 C8 C4 N3 C2 N1 +BOND C6 N6 N6 H61 N6 H62 C6 C5 +BOND C5 N7 C8 H8 C2 H2 +DOUB N1 C6 C2 N3 C4 C5 N7 C8 + +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S N9 0.0000 108.00 140.0 120.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C3S C2S C1S N9 1.5284 101.97 147.80 120.00 1.4896 !N9 is already defined +IC C5S C1S N9 C4 1.5251 120.00 -150.0 125.59 1.3783 !chi +IC C1S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI CSGU 0.00 ! C11H13N5O carbocyclic sugar with guanine base, south + ! base attached to C1 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C52 -0.18 ! / \ +ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------* +ATOM H22S HGA2 0.09 ! | | +GROUP ! H41S-C4S C2S-H22S +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 0.00 +GROUP +ATOM N9 NG2R51 -0.02 ! O6 +ATOM C4 CG2RC0 0.26 ! || +ATOM N3 NG2R62 -0.74 ! C6 +ATOM C2 CG2R64 0.75 ! / \ +ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\ +ATOM H1 HGP1 0.26 ! | || C8-H8 +ATOM N2 NG2S3 -0.68 ! C2 C4--N9/ +ATOM H21 HGP4 0.32 ! / \\ / \ +ATOM H22 HGP4 0.35 ! H21-N2 N3 \ +ATOM C6 CG2R63 0.54 ! | \ +ATOM O6 OG2D4 -0.51 ! H22 \ +ATOM C5 CG2RC0 0.00 ! * +ATOM N7 NG2R50 -0.60 +ATOM C8 CG2R53 0.25 +ATOM H8 HGR52 0.16 + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C2S H21S C2S H22S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C1S N9 +BOND N9 C4 N9 C8 C4 N3 C8 H8 +BOND C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 +BOND N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 +BOND C5 N7 N7 C8 + +IMPR C2 N1 N3 N2 +IMPR N2 H22 H21 C2 +IMPR C6 C5 N1 O6 + +DONO H21 N2 +DONO H22 N2 +DONO H1 N1 +ACCE O6 C6 +ACCE N3 +ACCE N7 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S N9 0.0000 108.00 140.0 120.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C3S C2S C1S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C5S C1S N9 C4 1.5251 120.00 -150.0 125.59 1.3783 !chi +IC C1S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 +IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 +IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 +IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 +IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 +IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 +IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 +IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 +IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 +IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 +IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 +IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI CSTH 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, south + ! base attached to C1 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C52 -0.18 ! / \ +ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------* +ATOM H22S HGA2 0.09 ! | | +GROUP ! H41S-C4S C2S-H22S +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 0.00 +GROUP +ATOM N1 NG2R61 -0.34 ! H51 O4 +ATOM C6 CG2R62 0.17 ! | || +ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 +ATOM C2 CG2R63 0.51 ! | \ / \ / +ATOM O2 OG2D4 -0.41 ! H53 C5 N3 +ATOM N3 NG2R61 -0.46 ! || | +ATOM H3 HGP1 0.36 ! H6-C6 C2 +ATOM C4 CG2R63 0.50 ! \ / \\ +ATOM O4 OG2D4 -0.45 ! N1 O2 +ATOM C5 CG2R62 -0.15 ! \ +ATOM C5M CG331 -0.11 ! \ +ATOM H51 HGA3 0.07 ! \ +ATOM H52 HGA3 0.07 ! * +ATOM H53 HGA3 0.07 + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C2S H21S C2S H22S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C1S N1 +BOND N1 C2 N1 C6 C2 O2 C4 C5 +BOND C2 N3 N3 H3 N3 C4 C4 O4 +BOND C5 C5M C5 C6 C6 H6 C5M H51 +BOND C5M H52 C5M H53 + +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 + +DONO H3 N3 +ACCE O2 C2 +ACCE O4 C4 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S N1 0.0000 108.00 140.0 120.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C3S C2S C1S N1 1.5284 101.97 147.80 120.00 1.4896 !N9 is already defined +IC C5S C1S N1 C2 0.0000 120.00 -130.0 125.59 1.3783 !chi +IC C1S C2 *N1 C6 0.0000 0.0 -180.00 0.0 0.0 +IC C2 N1 C6 C5 0.0000 0.0 -0.02 0.0 0.0 +IC C6 N1 C2 N3 0.0000 0.0 0.06 0.0 0.0 +IC N1 N3 *C2 O2 0.0000 0.0 -179.95 0.0 0.0 +IC N1 C2 N3 C4 0.0000 0.0 -0.07 0.0 0.0 +IC C5 N3 *C4 O4 0.0000 0.0 179.98 0.0 0.0 +IC C2 C4 *N3 H3 0.0000 0.0 180.00 0.0 0.0 +IC C4 C6 *C5 C5M 0.0000 0.0 -179.94 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 90.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI CSCY 0.00 ! C10H13N3O carbocyclic sugar with cytosine base, south + ! base attached to C1 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C52 -0.18 ! / \ +ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------* +ATOM H22S HGA2 0.09 ! | | +GROUP ! H41S-C4S C2S-H22S +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 0.00 ! H42 H41 +GROUP ! \ / +ATOM N1 NG2R61 -0.13 ! N4 +ATOM C6 CG2R62 0.05 ! | +ATOM H6 HGR62 0.17 ! C4 +ATOM C2 CG2R63 0.52 ! / \\ +ATOM O2 OG2D4 -0.49 ! H5-C5 N3 +ATOM N3 NG2R62 -0.66 ! || | +ATOM C4 CG2R64 0.65 ! H6-C6 C2 +ATOM N4 NG2S3 -0.75 ! \ / \\ +ATOM H41 HGP4 0.37 ! N1 O2 +ATOM H42 HGP4 0.33 ! \ +ATOM C5 CG2R62 -0.13 ! \ +ATOM H5 HGR62 0.07 ! * + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C2S H21S C2S H22S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C1S N1 +BOND N1 C2 N1 C6 C2 O2 +BOND C2 N3 N3 C4 C4 N4 N4 H41 N4 H42 +BOND C4 C5 C5 C6 C5 H5 C6 H6 + +IMPR C4 C5 N3 N4 +IMPR C2 N1 N3 O2 +IMPR N4 H42 H41 C4 + +DONO H42 N4 +DONO H41 N4 +ACCE O2 C2 +ACCE N3 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S N1 0.0000 108.00 140.0 120.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C3S C2S C1S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C5S C1S N1 C2 0.0000 120.00 -130.0 125.59 1.3783 !chi +IC C1S C2 *N1 C6 0.0000 0.00 -180.00 0.00 0.0000 +IC C2 N1 C6 C5 0.0000 0.00 0.0 0.00 0.0000 +IC C6 N1 C2 N3 0.0000 0.00 0.0 0.00 0.0000 +IC N1 N3 *C2 O2 0.0000 0.00 180.0 0.00 0.0000 +IC N1 C2 N3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C5 N3 *C4 N4 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C4 N4 H41 0.0000 0.00 0.00 0.00 0.0000 +IC H41 C4 *N4 H42 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI CNAD 0.00 ! C11H13N5 carbocyclic sugar with adenine base, north + ! base attached to C2 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C51 -0.09 ! / \ +ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S + ! | | +GROUP ! H41S-C4S C2S---------* +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 -0.09 +ATOM H11S HGA1 0.09 +GROUP +ATOM C5 CG2RC0 0.28 ! H61 H62 +ATOM N7 NG2R50 -0.71 ! \ / +ATOM C8 CG2R53 0.34 ! N6 +ATOM H8 HGR52 0.12 ! | +ATOM N9 NG2R51 -0.05 ! C6 + ! // \ +ATOM N1 NG2R62 -0.74 ! N1 C5--N7\\ +ATOM C2 CG2R64 0.50 ! | || C8-H8 +ATOM H2 HGR62 0.13 ! C2 C4--N9/ +ATOM N3 NG2R62 -0.75 ! / \\ / \ +ATOM C4 CG2RC0 0.43 ! H2 N3 \ +ATOM C6 CG2R64 0.46 ! \ +ATOM N6 NG2S3 -0.77 ! \ +ATOM H61 HGP4 0.38 ! \ +ATOM H62 HGP4 0.38 ! * + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C1S H11S C2S H21S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C2S N9 +BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 +DOUB N1 C6 C2 N3 C4 C5 N7 C8 + +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S N9 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C4S C3S C2S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C1S C2S N9 C4 1.5251 113.71 -120.0 125.59 1.3783 !chi +IC C2S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +PATCH FIRST NONE LAST NONE + +RESI CNGU 0.00 ! C11H13N5O carbocyclic sugar with guanine base, north + ! base attached to C2 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C51 -0.09 ! / \ +ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S + ! | | +GROUP ! H41S-C4S C2S---------* +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 -0.09 +ATOM H11S HGA1 0.09 +GROUP +ATOM N9 NG2R51 -0.02 ! O6 +ATOM C4 CG2RC0 0.26 ! || +ATOM N3 NG2R62 -0.74 ! C6 +ATOM C2 CG2R64 0.75 ! / \ +ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\ +ATOM H1 HGP1 0.26 ! | || C8-H8 +ATOM N2 NG2S3 -0.68 ! C2 C4--N9/ +ATOM H21 HGP4 0.32 ! / \\ / \ +ATOM H22 HGP4 0.35 ! H21-N2 N3 \ +ATOM C6 CG2R63 0.54 ! | \ +ATOM O6 OG2D4 -0.51 ! H22 \ +ATOM C5 CG2RC0 0.00 ! * +ATOM N7 NG2R50 -0.60 +ATOM C8 CG2R53 0.25 +ATOM H8 HGR52 0.16 + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C1S H11S C2S H21S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C2S N9 +BOND N9 C4 N9 C8 C4 N3 C8 H8 +BOND C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 +BOND N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 +BOND C5 N7 N7 C8 + +IMPR C2 N1 N3 N2 +IMPR N2 H22 H21 C2 +IMPR C6 C5 N1 O6 + +DONO H21 N2 +DONO H22 N2 +DONO H1 N1 +ACCE O6 C6 +ACCE N3 +ACCE N7 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S N9 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C4S C3S C2S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C1S C2S N9 C4 1.5251 113.71 -120.00 125.59 1.3783 !chi +IC C2S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 +IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 +IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 +IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 +IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 +IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 +IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 +IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 +IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 +IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 +IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 +IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 + +PATCH FIRST NONE LAST NONE + +RESI CNTH 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, north + ! base attached to C2 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C51 -0.09 ! / \ +ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S + ! | | +GROUP ! H41S-C4S C2S---------* +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 -0.09 +ATOM H11S HGA1 0.09 +GROUP +ATOM N1 NG2R61 -0.34 ! H51 O4 +ATOM C6 CG2R62 0.17 ! | || +ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 +ATOM C2 CG2R63 0.51 ! | \ / \ / +ATOM O2 OG2D4 -0.41 ! H53 C5 N3 +ATOM N3 NG2R61 -0.46 ! || | +ATOM H3 HGP1 0.36 ! H6-C6 C2 +ATOM C4 CG2R63 0.50 ! \ / \\ +ATOM O4 OG2D4 -0.45 ! N1 O2 +ATOM C5 CG2R62 -0.15 ! \ +ATOM C5M CG331 -0.11 ! \ +ATOM H51 HGA3 0.07 ! \ +ATOM H52 HGA3 0.07 ! * +ATOM H53 HGA3 0.07 + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C1S H11S C2S H21S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C2S N1 +BOND N1 C2 N1 C6 C2 O2 C4 C5 +BOND C2 N3 N3 H3 N3 C4 C4 O4 +BOND C5 C5M C5 C6 C6 H6 C5M H51 +BOND C5M H52 C5M H53 + +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 + +DONO H3 N3 +ACCE O2 C2 +ACCE O4 C4 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C1S C2S N1 C2 0.0 0.0 -160.0 0.0 0.0 !chi +IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 +IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0 +IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0 +IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0 +IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0 +IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0 +IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0 +IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 + +PATCH FIRST NONE LAST NONE + +RESI CNT1 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, north + ! base attached to C2 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C51 -0.09 ! / \ +ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S + ! | | +GROUP ! H41S-C4S C2S---------* +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 -0.09 +ATOM H11S HGA1 0.09 +GROUP +ATOM N1 NG2R61 -0.34 ! H51 O4 +ATOM C6 CG2R62 0.17 ! | || +ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 +ATOM C2 CG2R63 0.51 ! | \ / \ / +ATOM O2 OG2D4 -0.41 ! H53 C5 N3 +ATOM N3 NG2R61 -0.46 ! || | +ATOM H3 HGP1 0.36 ! H6-C6 C2 +ATOM C4 CG2R63 0.50 ! \ / \\ +ATOM O4 OG2D4 -0.45 ! N1 O2 +ATOM C5 CG2R62 -0.15 ! \ +ATOM C5M CG331 -0.11 ! \ +ATOM H51 HGA3 0.07 ! \ +ATOM H52 HGA3 0.07 ! * +ATOM H53 HGA3 0.07 + + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C1S H11S C2S H21S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C2S N1 +BOND N1 C2 N1 C6 C2 O2 C4 C5 +BOND C2 N3 N3 H3 N3 C4 C4 O4 +BOND C5 C5M C5 C6 C6 H6 C5M H51 +BOND C5M H52 C5M H53 + +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 + +DONO H3 N3 +ACCE O2 C2 +ACCE O4 C4 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi +IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 +IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0 +IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0 +IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0 +IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0 +IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0 +IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0 +IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 + +PATCH FIRST NONE LAST NONE + +RESI CNT2 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, north + ! base attached to C2 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C51 -0.09 ! / \ +ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S + ! | | +GROUP ! H41S-C4S C2S---------* +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 -0.09 +ATOM H11S HGA1 0.09 +GROUP +ATOM N1 NG2R61 -0.34 ! H51 O4 +ATOM C6 CG2R62 0.17 ! | || +ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 +ATOM C2 CG2R63 0.51 ! | \ / \ / +ATOM O2 OG2D4 -0.41 ! H53 C5 N3 +ATOM N3 NG2R61 -0.46 ! || | +ATOM H3 HGP1 0.36 ! H6-C6 C2 +ATOM C4 CG2R63 0.50 ! \ / \\ +ATOM O4 OG2D4 -0.45 ! N1 O2 +ATOM C5 CG2R62 -0.15 ! \ +ATOM C5M CG331 -0.11 ! \ +ATOM H51 HGA3 0.07 ! \ +ATOM H52 HGA3 0.07 ! * +ATOM H53 HGA3 0.07 + + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C1S H11S C2S H21S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C2S N1 +BOND N1 C2 N1 C6 C2 O2 C4 C5 +BOND C2 N3 N3 H3 N3 C4 C4 O4 +BOND C5 C5M C5 C6 C6 H6 C5M H51 +BOND C5M H52 C5M H53 + +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 + +DONO H3 N3 +ACCE O2 C2 +ACCE O4 C4 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi +IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 +IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0 +IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0 +IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0 +IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0 +IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0 +IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0 +IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 + +PATCH FIRST NONE LAST NONE + +RESI CNT3 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, north + ! base attached to C2 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C51 -0.09 ! / \ +ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S + ! | | +GROUP ! H41S-C4S C2S---------* +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 -0.09 +ATOM H11S HGA1 0.09 +GROUP +ATOM N1 NG2R61 -0.34 ! H51 O4 +ATOM C6 CG2R62 0.17 ! | || +ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 +ATOM C2 CG2R63 0.51 ! | \ / \ / +ATOM O2 OG2D4 -0.41 ! H53 C5 N3 +ATOM N3 NG2R61 -0.46 ! || | +ATOM H3 HGP1 0.36 ! H6-C6 C2 +ATOM C4 CG2R63 0.50 ! \ / \\ +ATOM O4 OG2D4 -0.45 ! N1 O2 +ATOM C5 CG2R62 -0.15 ! \ +ATOM C5M CG331 -0.11 ! \ +ATOM H51 HGA3 0.07 ! \ +ATOM H52 HGA3 0.07 ! * +ATOM H53 HGA3 0.07 + + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C1S H11S C2S H21S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C2S N1 +BOND N1 C2 N1 C6 C2 O2 C4 C5 +BOND C2 N3 N3 H3 N3 C4 C4 O4 +BOND C5 C5M C5 C6 C6 H6 C5M H51 +BOND C5M H52 C5M H53 + +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 + +DONO H3 N3 +ACCE O2 C2 +ACCE O4 C4 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi +IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 +IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0 +IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0 +IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0 +IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0 +IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0 +IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0 +IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 + +PATCH FIRST NONE LAST NONE + + +RESI CNCY 0.00 ! C10H13N3O carbocyclic sugar with cytosine base, north + ! base attached to C2 of carbocyclic sugar + ! used to parameterize chi + +! the atom types used correspond to those used in the NA +! ribose/deoxyribose moieties + +GROUP +ATOM C4S CG3C52 -0.18 ! H61S H62S +ATOM H41S HGA2 0.09 ! \ / +ATOM H42S HGA2 0.09 ! C6S +GROUP ! / \ +ATOM C2S CG3C51 -0.09 ! / \ +ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S + ! | | +GROUP ! H41S-C4S C2S---------* +ATOM C3S CG3C52 -0.18 ! / \ / \ +ATOM H31S HGA2 0.09 ! H42S \ / H21S +ATOM H32S HGA2 0.09 ! C3S + ! / \ +GROUP ! H31S H32S +ATOM C5S CG3RC1 -0.09 +ATOM H51S HGA1 0.09 +GROUP +ATOM C6S CG3C31 -0.18 +ATOM H61S HGA2 0.09 +ATOM H62S HGA2 0.09 +GROUP +ATOM C1S CG3RC1 -0.09 +ATOM H11S HGA1 0.09 ! H42 H41 +GROUP ! \ / +ATOM N1 NG2R61 -0.13 ! N4 +ATOM C6 CG2R62 0.05 ! | +ATOM H6 HGR62 0.17 ! C4 +ATOM C2 CG2R63 0.52 ! / \\ +ATOM O2 OG2D4 -0.49 ! H5-C5 N3 +ATOM N3 NG2R62 -0.66 ! || | +ATOM C4 CG2R64 0.65 ! H6-C6 C2 +ATOM N4 NG2S3 -0.75 ! \ / \\ +ATOM H41 HGP4 0.37 ! N1 O2 +ATOM H42 HGP4 0.33 ! \ +ATOM C5 CG2R62 -0.13 ! \ +ATOM H5 HGR62 0.07 ! * + +BOND C1S C2S C2S C3S C3S C4S C4S C5S +BOND C5S C1S C5S C6S C6S C1S +BOND C1S H11S C2S H21S C3S H31S C3S H32S +BOND C4S H41S C4S H42S C5S H51S C6S H61S +BOND C6S H62S C2S N1 +BOND N1 C2 N1 C6 C2 O2 +BOND C2 N3 N3 C4 C4 N4 N4 H41 N4 H42 +BOND C4 C5 C5 C6 C5 H5 C6 H6 + +IMPR C4 C5 N3 N4 +IMPR C2 N1 N3 O2 +IMPR N4 H42 H41 C4 + +DONO H42 N4 +DONO H41 N4 +ACCE O2 C2 +ACCE N3 + +! internal coordinates +IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 +IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 +IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 +IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 +IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 +IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 +IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 +IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 +IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 +IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 +IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 +IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 +!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined +IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi +IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 +IC C2 N1 C6 C5 0.0 0.0 0.0 0.0 0.0 +IC C6 N1 C2 N3 0.0 0.0 0.0 0.0 0.0 +IC N1 N3 *C2 O2 0.0 0.0 180.0 0.0 0.0 +IC N1 C2 N3 C4 0.0 0.0 0.0 0.0 0.0 +IC C5 N3 *C4 N4 0.0 0.0 180.00 0.0 0.0 +IC N3 C4 N4 H41 0.0 0.0 0.00 0.0 0.0 +IC H41 C4 *N4 H42 0.0 0.0 180.00 0.0 0.0 +IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 + +PATCH FIRST NONE LAST NONE + +RESI B5NP -1.00 ! C8H14O5P carbocyclic sugar with 5' OPOCH3 + ! north conformation + ! used to parameterize gamma +GROUP ! Note : C1 charge changed from -0.09 to 0.00 to +ATOM C5' CG321 -0.08 ! accomodate the CH2-OPOCH3 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG303 -0.57 +ATOM P PG1 1.50 +ATOM O1P OG2P1 -0.78 +ATOM O2P OG2P1 -0.78 +ATOM O3' OG303 -0.57 +ATOM C3' CG331 -0.17 +ATOM H31' HGA3 0.09 ! H31' +ATOM H32' HGA3 0.09 ! H61 H62 / +ATOM H33' HGA3 0.09 ! \ / H51' O1P C3'-H32' + ! C6 | | / \ +GROUP ! / \ C5'-O5'-P-O3' H33' +ATOM C4 CG3C52 -0.18 ! / \ / \ | +ATOM H41 HGA2 0.09 ! H51-C5-----C1 H52' O2P +ATOM H42 HGA2 0.09 ! | | +GROUP ! H41-C4 C2--H21 +ATOM C3 CG3C52 -0.18 ! / \ / \ +ATOM H31 HGA2 0.09 ! H42 \ / O3T-H3T +ATOM H32 HGA2 0.09 ! C3 +GROUP ! / \ +ATOM C1 CG3RC1 0.00 ! H31 H32 +GROUP +ATOM C2 CG3C51 0.14 ! changed from -0.18 to accomodate O3'-H +ATOM H21 HGA1 0.09 +ATOM O3T OG311 -0.65 +ATOM H3T HGP1 0.42 +GROUP +ATOM C5 CG3RC1 -0.09 +ATOM H51 HGA1 0.09 +GROUP +ATOM C6 CG3C31 -0.18 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C1 C5 C6 C6 C1 C5 H51 +BOND C2 H21 C4 H42 C3 H31 C3 H32 +BOND C4 H41 C6 H61 C1 C5' C2 O3T +BOND C6 H62 C5' O5' O5' P P O1P +BOND P O2P P O3' O3' C3' C3' H31' +BOND C3' H32' C3' H33' C5' H51' C5' H52' +BOND O3T H3T + +! internal coordinates from parameter file, note initial planar geometry +IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 +IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 +IC C5 C2 *C1 C5' 0.0000 0.00 240.0 0.00 0.0000 +IC C1 O5' *C5' H51' 0.0000 0.00 120.0 0.00 0.0000 +IC C1 O5' *C5' H52' 0.0000 0.00 240.0 0.00 0.0000 +IC C3 C5 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C2 O3T 0.0000 0.00 240.0 0.00 0.0000 +IC C1 C2 O3T H3T 0.0000 0.00 -60.0 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 +IC C1 C4 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C1 *C5 C6 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000 +IC C5' C1 C2 O3T 0.0000 0.00 70.0 0.00 0.0000 +IC O5' C5' C1 C2 0.0000 0.00 50.0 0.00 0.0000 +IC P O5' C5' C1 0.0 0.0 -105.0 0.0 0.0 +IC C5' O5' P O3' 0.0 0.0 140.0 0.0 0.0 +IC O5' O3' *P O1P 0.0 0.0 120.0 0.0 0.0 +IC O5' O3' *P O2P 0.0 0.0 240.0 0.0 0.0 +IC O5' P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC H31' C3' O3' P 0.0 0.0 60.0 0.0 0.0 +IC H32' C3' O3' P 0.0 0.0 -60.0 0.0 0.0 +IC H33' C3' O3' P 0.0 0.0 180.0 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI B5SP -1.00 ! C8H14O5P south carbcyclic sugar with C5'-OPOCH3 + +GROUP +ATOM C1 CG3RC1 -0.09 +ATOM H11 HGA1 0.09 ! H61 H62 +GROUP ! \ / +ATOM C3 CG3C51 0.14 ! C6 +ATOM H31 HGA1 0.09 ! / \ +ATOM O3T OG311 -0.65 ! H51-C5------C1-H11 H51' O1P H31' +ATOM H3T HGP1 0.42 ! | | / | / +GROUP ! H41-C4 C2-----C5'-O5'-P-O3'-C3'-H32' +ATOM C6 CG3C31 -0.18 ! / \ / \ \ | \ +ATOM H61 HGA2 0.09 ! H42 \ / H21 H52' O2P H33' +ATOM H62 HGA2 0.09 ! C3-H31 +GROUP ! | +ATOM C4 CG3C52 -0.18 ! O3T +ATOM H41 HGA2 0.09 ! \ +ATOM H42 HGA2 0.09 ! H3T +GROUP +ATOM C5 CG3RC1 -0.09 +ATOM H51 HGA1 0.09 +GROUP +ATOM C2 CG3C51 -0.09 ! This charge changed from -0.18 to make it +ATOM H21 HGA1 0.09 ! compatible with C5'-OPOCH3 +ATOM C5' CG321 -0.08 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG303 -0.57 +ATOM P PG1 1.50 +ATOM O1P OG2P1 -0.78 +ATOM O2P OG2P1 -0.78 +ATOM O3' OG303 -0.57 +ATOM C3' CG331 -0.17 +ATOM H31' HGA3 0.09 +ATOM H32' HGA3 0.09 +ATOM H33' HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C1 C5 C6 C6 C1 C2 C5' +BOND C4 H41 C4 H42 C5' H51' C1 H11 +BOND C5' H52' C6 H61 C6 H62 C2 H21 +BOND C5 H51 C3 H31 C3 O3T C5' O5' +BOND O5' P O3T H3T +BOND P O1P P O2P P O3' O3' C3' +BOND C3' H31' C3' H32' C3' H33' + +! internal coordinates +IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 +IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 +IC C4 C5 C1 C6 1.5000 60.00 120.0 60.00 1.5000 +IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C3 O3T H3T 0.0000 0.00 270.0 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 240.0 0.00 0.0000 +IC C2 C4 *C3 O3T 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C1 *C2 C5' 0.0000 0.00 120.0 0.00 0.0000 +IC C2 O5' *C5' H51' 0.0000 0.00 120.0 0.00 0.0000 +IC C2 O5' *C5' H52' 0.0000 0.00 240.0 0.00 0.0000 +IC C5 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C4 *C5 C6 1.5000 0.00 120.0 60.00 1.5000 +IC C1 C5 *C6 H61 0.0000 60.00 120.0 0.00 0.0000 +IC C1 C5 *C6 H62 0.0000 60.00 240.0 0.00 0.0000 +IC C5' C2 C3 O3T 0.0000 0.00 150.0 0.00 0.0000 +IC O5' C5' C2 C3 0.0000 0.00 60.0 0.00 0.0000 +IC P O5' C5' C2 0.0 0.0 180.00 0.0 0.0 +IC O1P P O5' C5' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O5' C5' 0.0 0.0 60.0 0.0 0.0 +IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0 +IC O5' P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC H31' C3' O3' P 0.0 0.0 60.0 0.0 0.0 +IC H32' C3' O3' P 0.0 0.0 -60.0 0.0 0.0 +IC H33' C3' O3' P 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +!toppar_all27_na_model.str + +RESI DMEP -1.00 ! C2H6O4P Dimethylphosphate +GROUP +ATOM P1 PG1 1.50 ! H11 +ATOM O3 OG2P1 -0.78 ! | +ATOM O4 OG2P1 -0.78 ! H13- C1-H12 +ATOM O1 OG303 -0.57 ! \ +ATOM O2 OG303 -0.57 ! O3 O1 +ATOM C1 CG331 -0.17 ! \\ / +ATOM H11 HGA3 0.09 ! (-) P1 +ATOM H12 HGA3 0.09 ! // \ +ATOM H13 HGA3 0.09 ! O4 O2 +ATOM C2 CG331 -0.17 ! / +ATOM H21 HGA3 0.09 ! H23-C2-H22 +ATOM H22 HGA3 0.09 ! | +ATOM H23 HGA3 0.09 ! H21 + +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 O2 C2 +BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 +! IC FOR THE g,g conformation (3-21G* opt. structure) +IC O3 P1 O1 C1 1.4723 107.31 000.0 117.79 1.4356 +IC O4 P1 O2 C2 1.4722 000.0 000.0 117.79 1.4357 +IC O1 P1 O2 C2 1.6343 000.0 73.8 117.79 1.4357 +IC O2 P1 O1 C1 1.6344 000.0 73.7 117.79 1.4356 +IC H11 C1 O1 P1 1.0827 107.8 174.8 117.79 1.6343 +IC H12 C1 O1 P1 1.0800 110.4 54.1 117.79 1.6343 +IC H13 C1 O1 P1 1.0848 110.7 294.3 117.79 1.6343 +IC H21 C2 O2 P1 1.0827 107.9 174.7 117.79 1.6344 +IC H22 C2 O2 P1 1.0800 110.4 54.1 117.79 1.6344 +IC H23 C2 O2 P1 1.0848 110.7 294.2 117.79 1.6344 + +RESI MP_0 0.00 ! CH5O4P Methylphosphate, neutral +GROUP +! atom order for molvib +ATOM C1 CG331 -0.17 +ATOM O1 OG303 -0.56 ! H11 +ATOM P1 PG0 1.50 ! | +ATOM O2 OG311 -0.62 ! H13--C1--H12 +ATOM O3 OG311 -0.62 ! | +ATOM O4 OG2P1 -0.64 ! O1 +ATOM H11 HGA3 0.09 ! | +ATOM H12 HGA3 0.09 ! O4==P1--O3 +ATOM H13 HGA3 0.09 ! | \ +ATOM H2 HGP1 0.42 ! O2 H3 +ATOM H3 HGP1 0.42 ! \ + ! H2 + +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 +BOND C1 H11 C1 H12 C1 H13 O2 H2 O3 H3 + +IC H11 C1 O1 P1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000 +IC H11 O1 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O1 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 +IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 P1 O2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC O1 P1 O3 H3 0.0000 0.00 180.00 0.00 0.0000 + +RESI MP_1 -1.00 ! CH4O4P Methylphosphate, anionic +GROUP +ATOM C1 CG331 -0.170 ! H11 +ATOM O1 OG303 -0.620 ! | +ATOM P1 PG1 1.500 ! H13--C1--H12 +ATOM O2 OG311 -0.670 ! | +ATOM O3 OG2P1 -0.820 ! O1 +ATOM O4 OG2P1 -0.820 ! | +ATOM H11 HGA3 0.090 ! O4==P1==O3 (-) +ATOM H12 HGA3 0.090 ! | +ATOM H13 HGA3 0.090 ! O2 +ATOM H2 HGP1 0.330 ! \ + ! H2 + +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 +BOND C1 H11 C1 H12 C1 H13 O2 H2 +IC P1 O1 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC O1 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC O1 H11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000 +IC O1 O2 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 +IC O1 O2 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 P1 O2 H2 0.0000 0.00 90.00 0.00 0.0000 ! asymm + +RESI MP_2 -2.00 ! CH3O4P Methylphosphate, dianionic +GROUP +ATOM P1 PG2 1.100 +ATOM O1 OG303 -0.400 ! H11 +ATOM O2 OG2P1 -0.900 ! | +ATOM O3 OG2P1 -0.900 ! H13--C1--H12 +ATOM O4 OG2P1 -0.900 ! | +GROUP ! O1 +ATOM C1 CG331 -0.270 ! | +ATOM H11 HGA3 0.090 ! (-) O4==P1==O3 (-) +ATOM H12 HGA3 0.090 ! || +ATOM H13 HGA3 0.090 ! O2 + +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 +BOND C1 H11 C1 H12 C1 H13 +IC P1 O1 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC O1 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC O1 H11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000 +IC O1 O2 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 +IC O1 O2 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 + +! below are residues and patches added for the 97/98 optimization +! and extension of the na all-atom parameters + +RESI THF 0.00 ! C4H8O tetrahydrofuran, for MOLVIB + +GROUP +ATOM O4' OG3C51 -0.40 ! H41' O4' H11' +ATOM C4' CG3C52 0.02 ! \ / \ / +ATOM C3' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM C2' CG3C52 -0.18 ! | | +ATOM C1' CG3C52 0.02 ! H31'--C3'--C2'--H21' +ATOM H11' HGA2 0.09 ! / \ +ATOM H12' HGA2 0.09 ! H32' H22' +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +ATOM H31' HGA2 0.09 +ATOM H32' HGA2 0.09 +ATOM H41' HGA2 0.09 +ATOM H42' HGA2 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H41' C4' H42' + +IC C1' O4' C4' C3' 0.0000 0.00 45.00 0.00 0.0000 +IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 +IC C4' O4' C1' C2' 0.0000 0.00 -45.00 0.00 0.0000 +IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 +IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 +IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 +IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 +IC C2' C4' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI THFM 0.00 ! C5H10O Methyl-tetrahydrofuran +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM C2' CG3C52 -0.18 +ATOM C3' CG3C52 -0.18 ! H52' H53' +ATOM C4' CG3C51 0.11 ! \ / +ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11' +ATOM H12' HGA2 0.09 ! \ / \ / +ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM H22' HGA2 0.09 ! | | +ATOM H31' HGA2 0.09 ! H31'--C3'--C2'--H21' +ATOM H32' HGA2 0.09 ! / \ +ATOM H42' HGA1 0.09 ! H32' H22' +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H42' C5' H51' C5' H52' C5' H53' + +IC C4' O4' C1' C2' 0.0000 0.00 45.00 0.00 0.0000 +IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 +IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 +IC O4' C1' C2' C3' 0.0000 0.00 -25.00 0.00 0.0000 +IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 +IC C4' C2' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 +IC C4' C2' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000 +IC C3' O4' *C4' C5' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 +IC O4' C4' C5' H51' 0.0000 0.00 180.00 0.00 0.0000 +IC H51' C4' *C5' H52' 0.0000 0.00 120.00 0.00 0.0000 +IC H51' C4' *C5' H53' 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI THFO 0.00 ! C4H8O2 3'-hydroxyl-tetrahydrofuran + ! Atom types for aliphatic hydrogens based on nucleotide +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM C2' CG3C52 -0.18 +ATOM C4' CG3C52 0.02 ! H41' O4' H11' +ATOM H11' HGA2 0.09 ! \ / \ / +ATOM H12' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +ATOM H41' HGA2 0.09 ! / \ +ATOM H42' HGA2 0.09 ! O3' H22' +GROUP ! | +ATOM C3' CG3C51 0.14 ! H32' +ATOM H31' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' +BOND C4' H42' O3' H32' +!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211 +PATC FIRS NONE LAST NONE + +RESI THFI 0.00 ! C7H10N2O imidazole analog with THF ring +! Sugar: transferred from thf; used for optimization of chi, therefore +! the sugar carbon atom types are not rigorously correct +! Atom types for aliphatic hydrogens based on nucleotide + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C51 0.11 ! Abs. config is arbitrary. +ATOM H12' HGA1 0.09 +ATOM C4' CG3C52 0.02 ! H41' O4' Imidazole +ATOM H41' HGA2 0.09 ! \ / \ / +ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12' +GROUP ! | | +ATOM C2' CG3C52 -0.18 ! H31'--C3'--C2'--H21' +ATOM H21' HGA2 0.09 ! / \ +ATOM H22' HGA2 0.09 ! H32' H22' +GROUP +ATOM C3' CG3C52 -0.18 +ATOM H31' HGA2 0.09 +ATOM H32' HGA2 0.09 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +ATOM CG CG2R51 -0.05 ! C1' HE1 +ATOM HG HGR52 0.09 ! \ / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / | +ATOM ND1 NG2R51 -0.04 ! HG-CG | +ATOM CE1 CG2R53 0.25 ! \ | +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 +BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H41' C4' H42' +BOND ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +! ic table for thfim, from Nicolas: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 +IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 +IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI THMI 0.00 ! C8H12N2O thf-ch3-imidazole +! C5' has been declared as CN8, and C3' as CN7, for compatibility +! with DNA, but these carbons are rigorously CG331 and CG321 respectively + +! Atom types for aliphatic hydrogens based on nucleotide + +GROUP ! Sugar: transferred from thf +ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons. +ATOM C1' CG3C51 0.11 ! Abs. config is arbitrary. +ATOM H12' HGA1 0.09 +ATOM C4' CG3C51 0.11 ! H52' H53' +ATOM H42' HGA1 0.09 ! \ / +GROUP ! H51'-C5' O4' Imidazole +ATOM C2' CG3C52 -0.18 ! \ / \ / +ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM H22' HGA2 0.09 ! | | +GROUP ! H31'--C3'--C2'--H21' +ATOM C3' CG3C52 -0.18 ! / \ +ATOM H31' HGA2 0.09 ! H32' H22' +ATOM H32' HGA2 0.09 +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +ATOM CG CG2R51 -0.05 ! C1' HE1 +ATOM HG HGR52 0.09 ! \ / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / || +ATOM ND1 NG2R51 -0.04 ! HG-CG || +ATOM CE1 CG2R53 0.25 ! \\ || +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 +BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H42' C4' C5' C5' H51' C5' H52' C5' H53' +BOND ND1 CE1 NE2 CD2 CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +DOUBLE CG CD2 CE1 NE2 + +! ic table for thfim, from Nicolas: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 +IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0 +IC H53' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 +IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI THFC 0.00 ! C5H10O2 THF-3'-OH-4'-CH3 + +! Atom types for aliphatic hydrogens based on nucleotide + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H52' H53' +ATOM C4' CG3C51 0.11 ! \ / +ATOM H42' HGA1 0.09 ! H51'-C5' O4' H11' +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +GROUP ! / \ +ATOM H31' HGA1 0.09 ! O3' H22' +ATOM C3' CG3C51 0.14 ! | +ATOM O3' OG311 -0.65 ! H32' +ATOM H32' HGP1 0.42 +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' +BOND C1' H11' C1' H12' +BOND C2' H21' C2' H22' +BOND C3' H31' +BOND C4' H42' +BOND C5' H51' C5' H52' C5' H53' +BOND O3' H32' + +IC C4' O4' C1' C2' 0.0000 0.00 180.00 0.00 0.0000 +IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 +IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 +IC C1' O4' C4' C3' 0.0000 0.00 180.00 0.00 0.0000 +IC C3' O4' *C4' C5' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 +IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 +IC C2' C4' *C3' O3' 0.0000 0.00 120.00 0.00 0.0000 +IC C2' C4' *C3' H31' 0.0000 0.00 -120.00 0.00 0.0000 +IC C4' C3' O3' H32' 0.0000 0.00 180.00 0.00 0.0000 +IC O4' C4' C5' H51' 0.0000 0.00 180.00 0.00 0.0000 +IC H51' C4' *C5' H52' 0.0000 0.00 120.00 0.00 0.0000 +IC H51' C4' *C5' H53' 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI TH5P -2.00 ! C5H9O5P 5'-phosphate-methyl-tetrahydrofuran (phosphate -2) + ! Atom types for aliphatic hydrogens based on nucleotide +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H1' HGA2 0.09 +ATOM H1'' HGA2 0.09 ! O1P (-2) +ATOM C4' CG3C51 0.11 ! || +ATOM H4'' HGA1 0.09 ! O2P==P==O2P +GROUP ! | +ATOM C2' CG3C52 -0.18 ! H5'' O5' +ATOM H2' HGA2 0.09 ! \ | +ATOM H2'' HGA2 0.09 ! H5'--C5' O4' H1' +GROUP ! \ / \ / +ATOM C3' CG3C52 -0.18 ! H4'--C4' C1'--H1'' +ATOM H3' HGA2 0.09 ! | | +ATOM H3'' HGA2 0.09 ! H3'--C3'--C2'--H2' +GROUP ! / \ +ATOM C5' CG321 -0.18 ! H3'' H2'' +ATOM H5' HGA2 0.09 +ATOM H5'' HGA2 0.09 +GROUP +ATOM O5' OG303 -0.40 +ATOM P PG2 1.10 +ATOM O1P OG2P1 -0.90 +ATOM O2P OG2P1 -0.90 +ATOM O3P OG2P1 -0.90 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' +BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' P P O1P +BOND P O2P P O3P +IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328 +IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200 +IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321 +IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416 +IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471 +IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200 +IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200 +IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321 +IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321 +IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416 +IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416 +IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471 +IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471 +IC H51' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416 +IC H52' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416 +IC O4' C4' C5' O5' 0.0 0.0 60.00 0.0 0.0 +IC C4' C5' O5' P 0.0 0.0 180.0 0.0 0.0 +IC C5' O5' P O1P 0.0 0.0 -60.0 0.0 0.0 +IC C5' O5' P O2P 0.0 0.0 180.0 0.0 0.0 +IC C5' O5' P O3P 0.0 0.0 60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TH5H 0.00 ! C5H10O2 5'-hydroxy-methyl-tetrahydrofuran (phosphate -2) + ! Atom types for aliphatic hydrogens based on nucleotide + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H1' HGA2 0.09 +ATOM H1'' HGA2 0.09 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H4'' HGA1 0.09 ! H5'' O5' +GROUP ! \ | +ATOM C2' CG3C52 -0.18 ! H5'--C5' O4' H1' +ATOM H2' HGA2 0.09 ! \ / \ / +ATOM H2'' HGA2 0.09 ! H4'--C4' C1'--H1'' +GROUP ! | | +ATOM C3' CG3C52 -0.18 ! H3'--C3'--C2'--H2' +ATOM H3' HGA2 0.09 ! / \ +ATOM H3'' HGA2 0.09 ! H3'' H2'' +GROUP +ATOM C5' CG321 0.05 +ATOM H5' HGA2 0.09 +ATOM H5'' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' +BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' H5T + +IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328 +IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200 +IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321 +IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416 +IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471 +IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200 +IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200 +IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321 +IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321 +IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416 +IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416 +IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471 +IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471 +IC H5' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416 +IC H5'' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416 +IC O4' C4' C5' O5' 0.0 0.0 60.00 0.0 0.0 +IC C4' C5' O5' H5T 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI T5PH -1.00 ! C5H10O5P 5'-phosphate-methyl-tetrahydrofuran (phosphate -1) + +! Atom types for aliphatic hydrogens based on nucleotide + +GROUP +ATOM C5' CG321 -0.08 ! Note: has 1 asymmetric carbon. +ATOM H5' HGA2 0.09 ! Abs. config is arbitrary. +ATOM H5'' HGA2 0.09 +ATOM O5' OG303 -0.62 ! O1P H5T +ATOM P PG1 1.50 ! || / +ATOM O1P OG2P1 -0.82 ! O2P==P==O3P +ATOM O2P OG2P1 -0.82 ! | +ATOM O3P OG311 -0.67 ! O5' +ATOM H5T HGP1 0.33 ! | +GROUP ! H5'' | +ATOM O4' OG3C51 -0.40 ! \ | +ATOM C1' CG3C52 0.02 ! H5'--C5' O4' H1' +ATOM H1' HGA2 0.09 ! \ / \ / +ATOM H1'' HGA2 0.09 ! H4'--C4' C1'--H1'' +ATOM C4' CG3C51 0.11 ! | | +ATOM H4'' HGA1 0.09 ! H3'--C3'--C2'--H2' +GROUP ! / \ +ATOM C2' CG3C52 -0.18 ! H3'' H2'' +ATOM H2' HGA2 0.09 +ATOM H2'' HGA2 0.09 +GROUP +ATOM C3' CG3C52 -0.18 +ATOM H3' HGA2 0.09 +ATOM H3'' HGA2 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' +BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' P P O1P +BOND P O2P P O3P O3P H5T +IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328 +IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200 +IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321 +IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416 +IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471 +IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200 +IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200 +IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321 +IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321 +IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416 +IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416 +IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471 +IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471 +IC H51' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416 +IC H52' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416 +IC O4' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0 +IC O4' C4' C5' H5' 0.0 0.0 180.0 0.0 0.0 +IC O4' C4' C5' H5'' 0.0 0.0 -60.0 0.0 0.0 +IC C4' C5' O5' P 0.0 0.0 180.0 0.0 0.0 +IC C5' O5' P O1P 0.0 0.0 -60.0 0.0 0.0 +IC C5' O5' P O2P 0.0 0.0 180.0 0.0 0.0 +IC C5' O5' P O3P 0.0 0.0 60.0 0.0 0.0 +IC O5' P O3P H5T 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TH3P -2.00 ! C4H7O5P 3'phosphate-hydroxyl-tetrahydrofuran (phosphate -2) + ! used to fit epsilon + +! Atom types for aliphatic hydrogens based on nucleotide + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H41' O4' H11' +ATOM C4' CG3C52 0.02 ! \ / \ / +ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM H42' HGA2 0.09 ! | | +GROUP ! H31'--C3'--C2'--H21' +ATOM C2' CG3C52 -0.18 ! / \ +ATOM H21' HGA2 0.09 ! O3' H22' +ATOM H22' HGA2 0.09 ! | +GROUP ! O1P==P==O2P +ATOM C3' CG3C51 -0.09 ! || +ATOM H31' HGA1 0.09 ! O3P (-2) +GROUP +ATOM O3' OG303 -0.40 +ATOM P PG2 1.10 +ATOM O1P OG2P1 -0.90 +ATOM O2P OG2P1 -0.90 +ATOM O3P OG2P1 -0.90 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' +BOND C4' H42' O3' P P O1P P O2P P O3P +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI T3PH -1.00 ! C4H8O5P monoanionic 3'phosphate-tetrahydrofuran + ! used to fit epsilon + +! Atom types for aliphatic hydrogens based on nucleotide + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H41' O4' H11' +ATOM C4' CG3C52 0.02 ! \ / \ / +ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM H42' HGA2 0.09 ! | | +GROUP ! H31'--C3'--C2'--H21' +ATOM C2' CG3C52 -0.18 ! / \ +ATOM H21' HGA2 0.09 ! O3' H22' +ATOM H22' HGA2 0.09 ! | +GROUP ! O1P==P==O2P +ATOM C3' CG3C51 0.01 ! | +ATOM H31' HGA1 0.09 ! O3T (-1) +ATOM O3' OG303 -0.62 ! \ +ATOM P PG1 1.50 ! H3T +ATOM O1P OG2P1 -0.82 +ATOM O2P OG2P1 -0.82 +ATOM O3T OG311 -0.67 +ATOM H3T HGP1 0.33 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' +BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI R3PH -1.00 ! C4H8O6P monoanionic 3'phosphate-tetrahydrofuran + ! with O2' hydroxyl. Used to fit C2'-O2' torsion in RNA + +! Atom types for aliphatic hydrogens based on RNA nucleotide + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H41' O4' H11' +ATOM C4' CG3C52 0.02 ! \ / \ / +ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM H42' HGA2 0.09 ! | | +GROUP ! H31'--C3'--C2'--H21' +ATOM C2' CG3C51 0.14 ! / \ +ATOM H21' HGA1 0.09 ! O3' O2' +ATOM O2' OG311 -0.65 ! | | +ATOM H22' HGP1 0.42 ! O1P==P==O2P H22' +GROUP ! | +ATOM C3' CG3C51 0.01 ! O3T (-1) +ATOM H31' HGA1 0.09 ! \ +ATOM O3' OG303 -0.62 ! H3T +ATOM P PG1 1.50 +ATOM O1P OG2P1 -0.82 +ATOM O2P OG2P1 -0.82 +ATOM O3T OG311 -0.67 +ATOM H3T HGP1 0.33 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H21' C2' O2' O2' H22' C3' H31' C4' H41' +BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC O2' C2' C3' C4' 1.0822 110.88 283.41 100.86 1.5211 +IC H22' O2' C2' C3' 1.0822 110.88 0.00 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI A3PH -1.00 ! C4H8O6P monoanionic 3'phosphate-tetrahydrofuran + ! with O2' hydroxyl in an arabinose (beta) conformation. + +! The furanose ring contains atom type CG311 , specific of arabinose + +GROUP +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C52 0.02 +ATOM H11' HGA2 0.09 ! H41' O4' H11' +ATOM H12' HGA2 0.09 ! \ / \ / +ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' +ATOM H41' HGA2 0.09 ! | | +ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21' +GROUP ! / \ +ATOM C2' CG3C51 0.14 ! O3' O2' O2' is beta +ATOM H22' HGA1 0.09 ! | | +ATOM O2' OG311 -0.65 ! O1P==P==O2P H22' +ATOM H21' HGP1 0.42 ! | +GROUP ! O3T (-1) +ATOM C3' CG3C51 0.01 ! \ +ATOM H31' HGA1 0.09 ! H3T +ATOM O3' OG303 -0.62 +ATOM P PG1 1.50 +ATOM O1P OG2P1 -0.82 +ATOM O2P OG2P1 -0.82 +ATOM O3T OG311 -0.67 +ATOM H3T HGP1 0.33 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H22' C2' O2' O2' H21' C3' H31' C4' H41' +BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H22' C2' C3' C4' 1.0822 110.88 283.41 100.86 1.5211 +IC O2' C2' C3' C4' 1.0846 110.65 120.00 100.86 1.5211 +IC H21' O2' C2' C3' 1.0822 110.88 120.00 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI T3PM -1.00 ! C5H10O5P 3'phosphate-hydroxyl-tetrahydrofuran (phosphate -1) + ! capped with a methyl group. This is to investigate the differences + ! between BI and BII forms of DNA + ! C3T is defined as CG321 to miminck DNA +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H41' O4' H11' +ATOM C4' CG3C52 0.02 ! \ / \ / +ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM H42' HGA2 0.09 ! | | +GROUP ! H31'--C3'--C2'--H21' +ATOM C2' CG3C52 -0.18 ! / \ +ATOM H21' HGA2 0.09 ! O3' H22' +ATOM H22' HGA2 0.09 ! | +GROUP ! O1P==P==O2P +ATOM C3' CG3C51 0.01 ! | +ATOM H31' HGA1 0.09 ! O3T (-1) +GROUP ! \ +ATOM O3' OG303 -0.57 ! C3T--H3T3 +ATOM P PG1 1.50 ! / \ +ATOM O1P OG2P1 -0.78 ! H3T1 H3T2 +ATOM O2P OG2P1 -0.78 +ATOM O3T OG303 -0.57 +ATOM C3T CG331 -0.17 +ATOM H3T1 HGA3 0.09 +ATOM H3T2 HGA3 0.09 +ATOM H3T3 HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' +BOND C4' H42' O3' P P O1P P O2P P O3T O3T C3T +BOND C3T H3T1 C3T H3T2 C3T H3T3 +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0000 000.00 180.00 000.00 0.0000 +IC C3' O3' P O3T 0.0000 000.00 -95.22 000.00 0.0000 +IC O3T O3' *P O1P 0.0000 000.00 -115.82 000.00 0.0000 +IC O3T O3' *P O2P 0.0000 000.00 115.90 000.00 0.0000 +IC C3T O3T P O3' 0.0000 000.00 -46.90 000.00 0.0000 +IC H3T1 C3T O3T P 0.0000 000.00 180.00 000.00 0.0000 +IC H3T2 C3T O3T P 0.0000 000.00 60.00 000.00 0.0000 +IC H3T3 C3T O3T P 0.0000 000.00 -60.00 000.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI TM3P -2.00 ! C5H9O5P 4'-methyl,3'-phosphate tetrahydrofuran (phosphate -2) + +! This is the DNA version (the RNA version is RM3P, see below) + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H52' H53' +ATOM C4' CG3C51 0.11 ! \ / +ATOM H42' HGA1 0.09 ! H51'-C5' O4' H11' +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +GROUP ! / \ +ATOM C3' CG3C51 -0.09 ! O3' H22' +ATOM H31' HGA1 0.09 ! | +GROUP ! O1P==P==O2P +ATOM O3' OG303 -0.40 ! || +ATOM P PG2 1.10 ! O3P (-2) +ATOM O1P OG2P1 -0.90 +ATOM O2P OG2P1 -0.90 +ATOM O3P OG2P1 -0.90 +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND O3' P P O1P P O2P P O3P +BOND C4' C5' C5' H51' C5' H52' C5' H53' +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 +IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 +IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI RM3P -2.00 ! C5H9O5P 4'-methyl,3'-phosphate tetrahydrofuran (phosphate -2) + +! This is the RNA version of TM3P: NOTE that it does NOT have a 2'hydroxyl to +! allow for the determination of the influence of the ring dihedrals on the +! sugar puckering energetics in the absence of the 2' hydroxyl + +GROUP +ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons. +ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 +ATOM C4' CG3C51 0.11 +ATOM H42' HGA1 0.09 +GROUP +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP +ATOM C3' CG3C51 -0.09 +ATOM H31' HGA1 0.09 +GROUP +ATOM O3' OG303 -0.40 +ATOM P PG2 1.10 +ATOM O1P OG2P1 -0.90 +ATOM O2P OG2P1 -0.90 +ATOM O3P OG2P1 -0.90 +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND O3' P P O1P P O2P P O3P +BOND C4' C5' C5' H51' C5' H52' C5' H53' +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 +IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 +IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI T2FU -2.00 ! C4H6FO5P THF with PO3 on c3, F (beta, up) on c2 +GROUP ! Charges by analogy +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C52 0.05 ! Note: has 2 asymmetric carbons. +ATOM C4' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H41' O4' H11' +ATOM H41' HGA2 0.09 ! \ / \ / +ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM C2' CG3C51 0.05 ! | | +ATOM H22' HGA6 0.11 ! H31'--C3'--C2'--F2' (beta) +ATOM F2' FGA1 -0.22 ! / \ +ATOM C3' CG3C51 -0.06 ! O3' H22' +ATOM H31' HGA1 0.09 ! | +GROUP ! O1P==P==O2P +ATOM O3' OG303 -0.40 ! || +ATOM P PG2 1.10 ! O3P (-2) +ATOM O1P OG2P1 -0.90 +ATOM O2P OG2P1 -0.90 +ATOM O3P OG2P1 -0.90 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' F2' C2' H22' C3' H31' C4' H41' +BOND C4' H42' O3' P P O1P P O2P P O3P +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC F2' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TMFU -2.00 ! C5H8FO5P THF with ch3 on c4', opo3 on c3', F (beta, up) on c2' +GROUP ! Charges by analogy +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C52 0.05 ! Note: has 3 asymmetric carbons. +ATOM H11' HGA2 0.09 ! Abs. config is arbitrary. +ATOM H12' HGA2 0.09 +ATOM C4' CG3C51 0.11 ! H52' H53' +ATOM H42' HGA1 0.09 ! \ / +ATOM C2' CG3C51 0.05 ! H51'-C5' O4' H11' +ATOM H22' HGA6 0.11 ! \ / \ / +ATOM F2' FGA1 -0.22 ! H42'--C4' C1'--H12' +ATOM C3' CG3C51 -0.06 ! | | +ATOM H31' HGA1 0.09 ! H31'--C3'--C2'--F2' (beta) +GROUP ! / \ +ATOM O3' OG303 -0.40 ! O3' H22' +ATOM P PG2 1.10 ! | +ATOM O1P OG2P1 -0.90 ! O1P==P==O2P +ATOM O2P OG2P1 -0.90 ! || +ATOM O3P OG2P1 -0.90 ! O3P (-2) +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H11' C1' H12' +BOND C2' H22' C2' F2' +BOND C3' O3' C3' H31' +BOND O3' P P O1P P O2P P O3P +BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' +! The following IC table is a guess from thfohch3 (Nicolas): +IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0 +IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0 +IC F2' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 180.00 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.00 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 -60.00 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0 +IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0 + +PATC FIRS NONE LAST NONE + +RESI T2FD -2.00 ! C4H6FO5P THF with PO3 on c3, F (alpha, down) on c2 +GROUP ! Charges by analogy +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C52 0.05 ! Note: has 2 asymmetric carbons. +ATOM C4' CG3C52 0.02 ! Abs. config is arbitrary. +ATOM H11' HGA2 0.09 +ATOM H12' HGA2 0.09 ! H41' O4' H11' +ATOM H41' HGA2 0.09 ! \ / \ / +ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM C2' CG3C51 0.05 ! | | +ATOM H21' HGA6 0.11 ! H31'--C3'--C2'--F2' (beta) +ATOM F2' FGA1 -0.22 ! / \ +ATOM C3' CG3C51 -0.06 ! O3' H22' +ATOM H31' HGA1 0.09 ! | +GROUP ! O1P==P==O2P +ATOM O3' OG303 -0.40 ! || +ATOM P PG2 1.10 ! O3P (-2) +ATOM O1P OG2P1 -0.90 +ATOM O2P OG2P1 -0.90 +ATOM O3P OG2P1 -0.90 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' F2' C2' H21' C3' H31' C4' H41' +BOND C4' H42' O3' P P O1P P O2P P O3P +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC F2' C2' C3' C4' 1.0846 110.65 -148.45 100.86 1.5211 +IC H21' C2' C3' C4' 1.0822 110.88 91.68 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TMFD -2.00 ! C5H8FO5P Flourine on C2' (alpha, down) with ch3 on c4', opo3 on c3', oh on c2' +GROUP ! Charges by analogy +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C52 0.05 ! Note: has 3 asymmetric carbons. +ATOM H11' HGA2 0.09 ! Abs. config is arbitrary. +ATOM H12' HGA2 0.09 +ATOM C4' CG3C51 0.11 ! H52' H53' +ATOM H42' HGA1 0.09 ! \ / +ATOM C2' CG3C51 0.05 ! H51'-C5' O4' H11' +ATOM H21' HGA6 0.11 ! \ / \ / +ATOM F2' FGA1 -0.22 ! H42'--C4' C1'--H12' +ATOM C3' CG3C51 -0.06 ! | | +ATOM H31' HGA1 0.09 ! H31'--C3'--C2'--F2' (beta) +GROUP ! / \ +ATOM O3' OG303 -0.40 ! O3' H22' +ATOM P PG2 1.10 ! | +ATOM O1P OG2P1 -0.90 ! O1P==P==O2P +ATOM O2P OG2P1 -0.90 ! || +ATOM O3P OG2P1 -0.90 ! O3P (-2) +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H11' C1' H12' +BOND C2' F2' C2' H21' +BOND C3' O3' C3' H31' +BOND O3' P P O1P P O2P P O3P +BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' +! The following IC table is a guess from thfohch3 (Nicolas): +IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0 +IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0 +IC F2' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 180.00 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.00 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 -60.00 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0 +IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI ARMO 0.00 ! C5H10O3 ribose, thfch3ohoh, with the c2' hydroxyl in the beta configuration +GROUP +ATOM O4' OG3C51 -0.40 ! H52' H53' +ATOM C1' CG3C52 0.02 ! \ / +ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11' +ATOM H12' HGA2 0.09 ! \ / \ / +ATOM C4' CG3C51 0.11 ! H42'--C4' C1'--H12' +ATOM H42' HGA1 0.09 ! | | +GROUP ! H31'--C3'--C2'--H21' +ATOM C2' CG3C51 0.14 ! / \ +ATOM H22' HGA1 0.09 ! O3' O2' +ATOM O2' OG311 -0.65 ! | | (beta) +ATOM H21' HGP1 0.42 ! H32' H22' +GROUP +ATOM C3' CG3C51 0.14 +ATOM H31' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H11' C1' H12' +BOND C2' O2' C2' H22' O2' H21' +BOND C3' O3' O3' H32' C3' H31' +BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' + +! The following IC table is a guess from thfohch3 (Nicolas): +IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0 +IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0 +IC O2' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0 +IC H21' O2' C2' C3' 0.0 0.0 90.00 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0 +IC H32' O3' C3' C4' 0.0 0.0 44.72 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0 +IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI THFA 0.00 ! C8H12N2O2 THF-OH-CH3-IM +GROUP ! Note: has 3 asymmetric carbons. +ATOM O4' OG3C51 -0.40 ! Abs. config is arbitrary. +ATOM C4' CG3C51 0.11 +ATOM H42' HGA1 0.09 ! H52' H53' +ATOM C1' CG3C51 0.11 ! \ / +ATOM H12' HGA1 0.09 ! H51'-C5' O4' Imidazole +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +GROUP ! / \ +ATOM H31' HGA1 0.09 ! O3' H22' +ATOM C3' CG3C51 0.14 ! | +ATOM O3' OG311 -0.65 ! H32' +ATOM H32' HGP1 0.42 +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +ATOM CG CG2R51 -0.05 ! C1' HE1 +ATOM HG HGR52 0.09 ! \ / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / || +ATOM ND1 NG2R51 -0.04 ! HG-CG || +ATOM CE1 CG2R53 0.25 ! \\ || +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' H53' +BOND O3' H32' +BOND C1' ND1 ND1 CE1 NE2 CD2 CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +DOUBLE CG CD2 CE1 NE2 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 +IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0 +IC H53' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI ARAO 0.00 ! C4H8O3 arabinose sugar, oh alpha on c3', oh beta on c2' +GROUP +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C52 0.02 +ATOM H11' HGA2 0.09 ! H41' O4' H11' +ATOM H12' HGA2 0.09 ! \ / \ / +ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' +ATOM H41' HGA2 0.09 ! | | +ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21' +GROUP ! / \ +ATOM C2' CG3C51 0.14 ! O3' O2' +ATOM H22' HGA1 0.09 ! | | (beta) +ATOM O2' OG311 -0.65 ! H32' H22' +ATOM H21' HGP1 0.42 +GROUP +ATOM C3' CG3C51 0.14 +ATOM H31' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' O2' C2' H22' C3' H31' C4' H41' +BOND C4' H42' O2' H21' O3' H32' +!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC O2' C2' C3' C4' 0.0000 0.00 91.68 0.0000 0.0000 +IC H21' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211 +PATC FIRS NONE LAST NONE + +RESI ARIM 0.00 ! C7H10N2O2 arabinose sugar with imidazole + ! transferred from thf +GROUP +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C51 0.11 ! H41' O4' Imidazole +ATOM H12' HGA1 0.09 ! \ / \ / +ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' +ATOM H41' HGA2 0.09 ! | | +ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21' +GROUP ! / \ +ATOM C3' CG3C52 -0.18 ! H32' O2' +ATOM H31' HGA2 0.09 ! | (beta) +ATOM H32' HGA2 0.09 ! H22' +GROUP +ATOM C2' CG3C51 0.14 +ATOM H22' HGA1 0.09 +ATOM O2' OG311 -0.65 +ATOM H21' HGP1 0.42 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +ATOM CG CG2R51 -0.05 ! C1' HE1 +ATOM HG HGR52 0.09 ! \ / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / || +ATOM ND1 NG2R51 -0.04 ! HG-CG || +ATOM CE1 CG2R53 0.25 ! \\ || +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 +BOND C2' O2' C1' H12' C2' H22' C3' H31' C3' H32' O2' H21' +BOND C4' H41' C4' H42' +BOND ND1 CE1 NE2 CD2 CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +DOUBLE CG CD2 CE1 NE2 +! ic table for thfim, from Nicolas: +IC C1' C2' C3' C4' 1.532 101.886 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC O2' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H21' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 +IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 +IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI AR3P -2.00 ! C4H7O6P arabinose sugar with phosphate on 3' (phosphate -2) +GROUP +ATOM O4' OG3C51 -0.40 ! H41' O4' H11' +ATOM C1' CG3C52 0.02 ! \ / \ / +ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' +ATOM H11' HGA2 0.09 ! | | +ATOM H12' HGA2 0.09 ! H31'--C3'--C2'--H22' (alpha) +ATOM H41' HGA2 0.09 ! / \ +ATOM H42' HGA2 0.09 ! O3' O2' +GROUP ! | | +ATOM C2' CG3C51 0.14 ! O1P==P==O2P H21' +ATOM H22' HGA1 0.09 ! || +ATOM O2' OG311 -0.65 ! O3P (-2) +ATOM H21' HGP1 0.42 +GROUP +ATOM C3' CG3C51 -0.09 +ATOM H31' HGA1 0.09 +GROUP +ATOM O3' OG303 -0.40 +ATOM P PG2 1.10 +ATOM O1P OG2P1 -0.90 +ATOM O2P OG2P1 -0.90 +ATOM O3P OG2P1 -0.90 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' O2' C2' H22' C3' H31' C4' H41' +BOND C4' H42' O2' H21' O3' P P O1P P O2P P O3P +IC C4' O4' C1' C2' 1.4055 108.09 6.07 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 -25.13 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 33.40 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 -30.20 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 14.98 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 91.77 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -144.31 103.11 1.5346 +IC O2' C2' C3' C4' 1.0846 110.65 152.51 100.86 1.5211 +IC H21' O2' C2' C3' 0.0 0.0 60.0 0.0 0.0 +IC H22' C2' C3' C4' 1.0822 110.88 -84.13 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 87.99 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 136.35 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -102.74 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -151.73 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI RIBO 0.00 ! C4H8O3 ribose, both c2' and c3' hydroxyls are alpha +GROUP +ATOM O4' OG3C51 -0.40 ! H41' O4' H11' +ATOM C1' CG3C52 0.02 ! \ / \ / +ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' +ATOM H11' HGA2 0.09 ! | | +ATOM H12' HGA2 0.09 ! H31'--C3'--C2'--H22' +ATOM H41' HGA2 0.09 ! / \ +ATOM H42' HGA2 0.09 ! O3' O2' +GROUP ! | | +ATOM C2' CG3C51 0.14 ! H32' H21' +ATOM H21' HGA1 0.09 +ATOM O2' OG311 -0.65 +ATOM H22' HGP1 0.42 +GROUP +ATOM C3' CG3C51 0.14 +ATOM H31' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' O2' C2' H21' C3' H31' C4' H41' +BOND C4' H42' O2' H22' O3' H32' +!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC O2' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H22' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211 +PATC FIRS NONE LAST NONE + +RESI TMPM -1.00 ! C6H12O5P 4'-methyl,3'-methylphosphate tetrahydrofuran (phosphate -1) + !charges corrected by adm jr. 9/98 +GROUP +ATOM O4' OG3C51 -0.40 ! H52' H53' +ATOM C1' CG3C52 0.02 ! \ / +ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11' +ATOM H12' HGA2 0.09 ! \ / \ / +ATOM C4' CG3C51 0.11 ! H42'--C4' C1'--H12' +ATOM H42' HGA1 0.09 ! | | +GROUP ! H31'--C3'--C2'--H21' +ATOM C2' CG3C52 -0.18 ! / \ +ATOM H21' HGA2 0.09 ! O3' H22' +ATOM H22' HGA2 0.09 ! | +GROUP ! O1P==P==O2P +ATOM C3' CG3C51 0.01 ! | +ATOM H31' HGA1 0.09 ! O3P (-1) +GROUP ! \ +ATOM O3' OG303 -0.57 ! C3T--H3T3 +ATOM P PG1 1.50 ! / \ +ATOM O1P OG2P1 -0.78 ! H3T1 H3T2 +ATOM O2P OG2P1 -0.78 +ATOM O3P OG303 -0.57 +ATOM C3T CG331 -0.17 +ATOM H3T1 HGA3 0.09 +ATOM H3T2 HGA3 0.09 +ATOM H3T3 HGA3 0.09 +GROUP +ATOM C5' CG331 -0.27 +ATOM H51' HGA3 0.09 +ATOM H52' HGA3 0.09 +ATOM H53' HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND O3' P P O1P P O2P P O3P +BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 +BOND C4' C5' C5' H51' C5' H52' C5' H53' +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 +IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 +IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0 +IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0 +IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0 +IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TADE 0.00 ! C9H11N5O thf with adenine + ! Atom types for aliphatic atoms based on nucleotide + ! atom order consistent with 9-m-ade +GROUP +ATOM C5 CG2RC0 0.28 ! H61 H62 +ATOM N7 NG2R50 -0.71 ! \ / +ATOM C8 CG2R53 0.34 ! N6 +ATOM H8 HGR52 0.12 ! | +ATOM N9 NG2R51 -0.05 ! C6 +ATOM N1 NG2R62 -0.74 ! // \ +ATOM C2 CG2R64 0.50 ! N1 C5--N7\\ +ATOM H2 HGR62 0.13 ! | || C8-H8 +ATOM N3 NG2R62 -0.75 ! C2 C4--N9/ +ATOM C4 CG2RC0 0.43 ! / \\ / \ +ATOM C6 CG2R64 0.46 ! H2 N3 \ +ATOM N6 NG2S3 -0.77 ! \ +ATOM H61 HGP4 0.38 ! \ +ATOM H62 HGP4 0.38 ! \ +ATOM O4' OG3C51 -0.40 ! H42' O4' \ +ATOM C1' CG3C51 0.11 ! \ / \ \ +ATOM H12' HGA1 0.09 ! H41'-C4' C1' +ATOM C4' CG3C52 0.02 ! \ / \ +ATOM H41' HGA2 0.09 ! H31'--C3'--C2' H12' +ATOM H42' HGA2 0.09 ! / / \ +GROUP ! H32' H21' H22' +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP +ATOM C3' CG3C52 -0.18 +ATOM H31' HGA2 0.09 +ATOM H32' HGA2 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H41' C4' H42' +BOND C1' N9 +BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 +DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 +! ic table for thfim, from Nicolas: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 +IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +IC O4' C1' N9 C4 1.5251 113.71 180.2 125.59 1.3783 !chi +IC C1' C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TCYT 0.00 ! C8H11N3O2 THF with cytosine + ! Atom types for aliphatic atoms based on nucleotide + !atom order to be consistent with 1-m-cyt +GROUP +ATOM N1 NG2R61 -0.13 +ATOM C6 CG2R62 0.05 ! H42 H41 +ATOM H6 HGR62 0.17 ! \ / +ATOM C2 CG2R63 0.52 ! N4 +ATOM O2 OG2D4 -0.49 ! | +ATOM N3 NG2R62 -0.66 ! C4 +ATOM C4 CG2R64 0.65 ! / \\ +ATOM N4 NG2S3 -0.75 ! H5-C5 N3 +ATOM H41 HGP4 0.37 ! || | +ATOM H42 HGP4 0.33 ! H6-C6 C2 +ATOM C5 CG2R62 -0.13 ! \ / \\ +ATOM H5 HGR62 0.07 ! N1 O2 +ATOM O4' OG3C51 -0.40 ! \ +ATOM C1' CG3C51 0.11 ! \ +ATOM H12' HGA1 0.09 ! \ +ATOM C4' CG3C52 0.02 ! H42' O4' \ +ATOM H41' HGA2 0.09 ! \ / \ \ +ATOM H42' HGA2 0.09 ! H41'-C4' C1' +GROUP ! \ / \ +ATOM C2' CG3C52 -0.18 ! H31'--C3'--C2' H12' +ATOM H21' HGA2 0.09 ! / / \ +ATOM H22' HGA2 0.09 ! H32' H21' H22' +GROUP +ATOM C3' CG3C52 -0.18 +ATOM H31' HGA2 0.09 +ATOM H32' HGA2 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H41' C4' H42' +BOND C1' N1 +BOND N1 C2 N1 C6 C4 N4 N4 H41 N4 H42 +BOND C2 N3 C4 C5 C5 H5 C6 H6 +DOUBLE C2 O2 C5 C6 N3 C4 +IMPR C4 C5 N3 N4 +IMPR C2 N1 N3 O2 +IMPR N4 H42 H41 C4 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 +IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 +IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 +IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 +IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 +IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 +IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 +IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 +IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +! ic table for thfim, from Nicolas: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 +IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 +IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 +IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 +IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 +IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 +IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 +IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 +IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 +IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TGUA 0.00 ! C9H11N5O2 thf with guanine + ! Atom types for aliphatic atoms based on nucleotide + ! atom order consistent with 9-m-gua +GROUP +ATOM N9 NG2R51 -0.02 ! O6 +ATOM C4 CG2RC0 0.26 ! || +ATOM N3 NG2R62 -0.74 ! C6 +ATOM C2 CG2R64 0.75 ! / \ +ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\ +ATOM H1 HGP1 0.26 ! | || C8-H8 +ATOM N2 NG2S3 -0.68 ! C2 C4--N9/ +ATOM H21 HGP4 0.32 ! / \\ / \ +ATOM H22 HGP4 0.35 ! H21-N2 N3 \ +ATOM C6 CG2R63 0.54 ! | \ +ATOM O6 OG2D4 -0.51 ! H22 \ +ATOM C5 CG2RC0 0.00 ! \ +ATOM N7 NG2R50 -0.60 ! H42' O4' \ +ATOM C8 CG2R53 0.25 ! \ / \ \ +ATOM H8 HGR52 0.16 ! H41'-C4' C1' +ATOM O4' OG3C51 -0.40 ! \ / \ +ATOM C1' CG3C51 0.11 ! H31'--C3'--C2' H12' +ATOM H12' HGA1 0.09 ! / / \ +ATOM C4' CG3C52 0.02 ! H32' H21' H22' +ATOM H41' HGA2 0.09 +ATOM H42' HGA2 0.09 +GROUP +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP +ATOM C3' CG3C52 -0.18 +ATOM H31' HGA2 0.09 +ATOM H32' HGA2 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H41' C4' H42' +BOND C1' N9 +BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 +BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 +DOUBLE C2 N3 C4 C5 N7 C8 C6 O6 +IMPR C2 N1 N3 N2 +IMPR N2 H22 H21 C2 +IMPR C6 C5 N1 O6 +! ic table for thfim, from Nicolas: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 +IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 +IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 +IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 +IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 +IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 +IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 +IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 +IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 +IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 +IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 +IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 +IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TTHY 0.00 ! C9H12N2O3 THF with thymine on C1' + ! Atom type for N1 changed from NN2 to NN2B, to adjust + ! chi in thymine independantly of cytosine. + ! Atom types for aliphatic atoms based on nucleotide + ! atom order consistent with 1-m-thy +GROUP +ATOM N1 NG2R61 -0.34 ! H51 O4 +ATOM C6 CG2R62 0.17 ! | || +ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 +ATOM C2 CG2R63 0.51 ! | \ / \ / +ATOM O2 OG2D4 -0.41 ! H53 C5 N3 +ATOM N3 NG2R61 -0.46 ! || | +ATOM H3 HGP1 0.36 ! H6-C6 C2 +ATOM C4 CG2R63 0.50 ! \ / \\ +ATOM O4 OG2D4 -0.45 ! N1 O2 +ATOM C5 CG2R62 -0.15 ! \ +ATOM C5M CG331 -0.11 ! \ +ATOM H51 HGA3 0.07 ! \ +ATOM H52 HGA3 0.07 ! H42' O4' \ +ATOM H53 HGA3 0.07 ! \ / \ \ +ATOM O4' OG3C51 -0.40 ! H41'-C4' C1' +ATOM C1' CG3C51 0.11 ! \ / \ +ATOM H12' HGA1 0.09 ! H31'--C3'--C2' H12' +ATOM C4' CG3C52 0.02 ! / / \ +ATOM H41' HGA2 0.09 ! H32' H21' H22' +ATOM H42' HGA2 0.09 +GROUP +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP +ATOM C3' CG3C52 -0.18 +ATOM H31' HGA2 0.09 +ATOM H32' HGA2 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H41' C4' H42' +BOND C1' N1 +BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 +BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 +DOUBLE C2 O2 C4 O4 C5 C6 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 +! ic table for thfim, from Nicolas: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 +IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi +IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 +IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 +IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 +IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 +IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 +IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 +IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 +IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI TURA 0.00 ! C8H10N2O3 THF with uracil on C1' + ! Atom type for N1 changed from NN2 to NN2B, in order to adjust + ! chi in uracil/thymine independantly of cytosine. + ! Atom types for aliphatic atoms based on nucleotide + ! atom order consistent with 1-m-thy +GROUP +ATOM N1 NG2R61 -0.34 ! O4 +ATOM C6 CG2R62 0.20 ! || +ATOM H6 HGR62 0.14 ! C4 H3 +ATOM C2 CG2R63 0.55 ! / \ / +ATOM O2 OG2D4 -0.45 ! H5-C5 N3 +ATOM N3 NG2R61 -0.46 ! || | +ATOM H3 HGP1 0.36 ! H6-C6 C2 +ATOM C4 CG2R63 0.53 ! \ / \\ +ATOM O4 OG2D4 -0.48 ! N1 O2 +ATOM C5 CG2R62 -0.15 ! \ +ATOM H5 HGR62 0.10 ! \ +ATOM O4' OG3C51 -0.40 ! \ +ATOM C1' CG3C51 0.11 ! H42' O4' \ +ATOM H12' HGA1 0.09 ! \ / \ \ +ATOM C4' CG3C52 0.02 ! H41'-C4' C1' +ATOM H41' HGA2 0.09 ! \ / \ +ATOM H42' HGA2 0.09 ! H31'--C3'--C2' H12' +GROUP ! / / \ +ATOM C2' CG3C52 -0.18 ! H32' H21' H22' +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP +ATOM C3' CG3C52 -0.18 +ATOM H31' HGA2 0.09 +ATOM H32' HGA2 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H41' C4' H42' +BOND C1' N1 +BOND N1 C2 N1 C6 +BOND C2 N3 N3 H3 N3 C4 C4 C5 +BOND C5 H5 C6 H6 +DOUBLE C2 O2 C4 O4 C5 C6 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 +! ic table for thfim, from Nicolas: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 +IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi +IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 +IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 +IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 +IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 +IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 +IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 +IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 +IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 +IC C4 C6 *C5 H5 0.0 0.0 180.0 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI THAO 0.00 ! C8H12N2O3 Nucleoside analogue with imidazole +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Imidazole +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +GROUP ! / \ +ATOM H31' HGA1 0.09 ! O3' H22' +ATOM C3' CG3C51 0.14 ! | +ATOM O3' OG311 -0.65 ! H32' +ATOM H32' HGP1 0.42 +GROUP +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +ATOM CG CG2R51 -0.05 ! C1' HE1 +ATOM HG HGR52 0.09 ! \ / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / || +ATOM ND1 NG2R51 -0.04 ! HG-CG || +ATOM CE1 CG2R53 0.25 ! \\ || +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O3' H32' +BOND C1' ND1 +BOND ND1 CE1 NE2 CD2 CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +DOUBLE CG CD2 CE1 NE2 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 +IC O4' C1' ND1 CG 0.0 0.0 90.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI NUSA 0.00 ! C10H13N5O3 deoxy-nucleoside with adenine +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Adenine +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +! Adenine atoms ! / \ +GROUP ! O3' H22' +ATOM C5 CG2RC0 0.28 ! | +ATOM N7 NG2R50 -0.71 ! H32' +ATOM C8 CG2R53 0.34 +ATOM H8 HGR52 0.12 +ATOM N9 NG2R51 -0.05 +ATOM N1 NG2R62 -0.74 +ATOM C2 CG2R64 0.50 +ATOM H2 HGR62 0.13 +ATOM N3 NG2R62 -0.75 +ATOM C4 CG2RC0 0.43 +ATOM C6 CG2R64 0.46 +ATOM N6 NG2S3 -0.77 +ATOM H61 HGP4 0.38 +ATOM H62 HGP4 0.38 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP ! Methyl group on C4' +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O3' H32' +BOND C1' N9 +BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 +DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI NUSG 0.00 ! C10H13N5O4 nucleoside with guanine +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Guanine +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +!Guanine atoms ! / \ +GROUP ! O3' H22' +ATOM N9 NG2R51 -0.02 ! | +ATOM C4 CG2RC0 0.26 ! H32' +ATOM N3 NG2R62 -0.74 +ATOM C2 CG2R64 0.75 +ATOM N1 NG2R61 -0.34 +ATOM H1 HGP1 0.26 +ATOM N2 NG2S3 -0.68 +ATOM H21 HGP4 0.32 +ATOM H22 HGP4 0.35 +ATOM C6 CG2R63 0.54 +ATOM O6 OG2D4 -0.51 +ATOM C5 CG2RC0 0.00 +ATOM N7 NG2R50 -0.60 +ATOM C8 CG2R53 0.25 +ATOM H8 HGR52 0.16 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP ! C5' hydroxyl +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O3' H32' +BOND C1' N9 +BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 +BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 +DOUBLE C2 N3 C4 C5 N7 C8 C6 O6 +IMPR C2 N1 N3 N2 +IMPR N2 H22 H21 C2 +IMPR C6 C5 N1 O6 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 +IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 +IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 +IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 +IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 +IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 +IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 +IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 +IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 +IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 +IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 +IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI NUSC 0.00 ! C9H13N3O4 nucleoside with cytosine +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Cytosine +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +! Cytosine atoms ! / \ +GROUP ! O3' H22' +ATOM N1 NG2R61 -0.13 ! | +ATOM C6 CG2R62 0.05 ! H32' +ATOM H6 HGR62 0.17 +ATOM C2 CG2R63 0.52 +ATOM O2 OG2D4 -0.49 +ATOM N3 NG2R62 -0.66 +ATOM C4 CG2R64 0.65 +ATOM N4 NG2S3 -0.75 +ATOM H41 HGP4 0.37 +ATOM H42 HGP4 0.33 +ATOM C5 CG2R62 -0.13 +ATOM H5 HGR62 0.07 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP ! C5' hydroxyl +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O3' H32' +BOND C1' N1 +BOND N1 C2 N1 C6 C4 N4 N4 H41 N4 H42 +BOND C2 N3 C4 C5 C5 H5 C6 H6 +DOUBLE C2 O2 C5 C6 N3 C4 +IMPR C4 C5 N3 N4 +IMPR C2 N1 N3 O2 +IMPR N4 H42 H41 C4 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 +IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 +IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 +IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 +IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 +IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 +IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 +IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 +IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI NUST 0.00 ! C10H14N2O5 nucleoside with thymine +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Thymine +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +! Atoms for thymine ! / \ +GROUP ! O3' H22' +ATOM N1 NG2R61 -0.34 ! | +ATOM C6 CG2R62 0.17 ! H32' +ATOM H6 HGR62 0.17 +ATOM C2 CG2R63 0.51 +ATOM O2 OG2D4 -0.41 +ATOM N3 NG2R61 -0.46 +ATOM H3 HGP1 0.36 +ATOM C4 CG2R63 0.50 +ATOM O4 OG2D4 -0.45 +ATOM C5 CG2R62 -0.15 +ATOM C5M CG331 -0.11 +ATOM H51 HGA3 0.07 +ATOM H52 HGA3 0.07 +ATOM H53 HGA3 0.07 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP ! C5' hydroxyl +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O3' H32' +BOND C1' N1 +BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 +BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 +DOUBLE C2 O2 C4 O4 C5 C6 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 +IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 +IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 +IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 +IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 +IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 +IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 +IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI NUSU 0.00 ! C9H12N2O5 nucleoside with uracil +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Uracil +GROUP ! \ / \ / +ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' +ATOM H21' HGA2 0.09 ! | | +ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' +! Atoms for uracil ! / \ +GROUP ! O3' H22' +ATOM N1 NG2R61 -0.34 ! | +ATOM C6 CG2R62 0.20 ! H32' +ATOM H6 HGR62 0.14 +ATOM C2 CG2R63 0.55 +ATOM O2 OG2D4 -0.45 +ATOM N3 NG2R61 -0.46 +ATOM H3 HGP1 0.36 +ATOM C4 CG2R63 0.53 +ATOM O4 OG2D4 -0.48 +ATOM C5 CG2R62 -0.15 +ATOM H5 HGR62 0.10 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP ! C5' hydroxyl +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O3' H32' +BOND C1' N1 N1 C2 N1 C6 C2 O2 +BOND C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 +BOND C5 C6 C5 H5 C6 H6 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N1 1.5284 101.97 144.39 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 -96.0 117.06 1.3746 +IC C1' C2 *N1 C6 1.4896 117.06 -180.0 121.3 1.379 +IC C2 N1 C6 C5 1.379 121.3 0.0 122.8 1.338 +IC C6 N1 C2 N3 1.380 121.3 0.0 114.8 1.373 +IC N1 N3 *C2 O2 1.379 114.8 -180.0 122.0 1.218 +IC N1 C2 N3 C4 1.379 114.8 0.0 127.0 1.383 +IC C5 N3 *C4 O4 1.440 114.7 180.0 119.8 1.227 +IC C2 C4 *N3 H3 1.373 127.0 180.0 116.5 1.03 +IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI RNUS 0.00 ! C8H12N2O4 Ribonucleoside analogue with imidazole +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Imidazole +GROUP ! \ / \ / +ATOM C2' CG3C51 0.14 ! H42'--C4' C1'--H12' +ATOM H21' HGA1 0.09 ! | | +ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21' +ATOM H22' HGP1 0.42 ! / \ +GROUP ! O3' O2' +ATOM H31' HGA1 0.09 ! | | +ATOM C3' CG3C51 0.14 ! H32' H22' +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +ATOM CG CG2R51 -0.05 ! C1' HE1 +ATOM HG HGR52 0.09 ! \ / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / || +ATOM ND1 NG2R51 -0.04 ! HG-CG || +ATOM CE1 CG2R53 0.25 ! \\ || +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' O2' O2' H22' C3' H31' +BOND C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T +BOND O3' H32' +BOND C1' ND1 +BOND ND1 CE1 NE2 CD2 CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +DOUBLE CG CD2 CE1 NE2 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC O2' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 +IC H22' O2' C2' C3' 0.0 0.0 -60.00 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 +IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI RNUA 0.00 ! C10H13N5O4 ribo-nucleoside with adenine +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Adenine +GROUP ! \ / \ / +ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12' +ATOM C2' CG3C51 0.14 ! | | +ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21' +ATOM H22' HGP1 0.42 ! / \ +! Adenine atoms ! O3' O2' +GROUP ! | | +ATOM C5 CG2RC0 0.28 ! H32' H22' +ATOM N7 NG2R50 -0.71 +ATOM C8 CG2R53 0.34 +ATOM H8 HGR52 0.12 +ATOM N9 NG2R51 -0.05 +ATOM N1 NG2R62 -0.74 +ATOM C2 CG2R64 0.50 +ATOM H2 HGR62 0.13 +ATOM N3 NG2R62 -0.75 +ATOM C4 CG2RC0 0.43 +ATOM C6 CG2R64 0.46 +ATOM N6 NG2S3 -0.77 +ATOM H61 HGP4 0.38 +ATOM H62 HGP4 0.38 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP ! C5' hydroxyl +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O2' H22' O3' H32' +BOND C1' N9 +BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 +DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0 +IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N9 1.5284 101.97 150.8 113.71 1.4896 +IC O4' C1' N9 C4 1.5251 108.6 229.5 125.5 1.3783 !chi +IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI RNUG 0.00 ! C10H13N5O5 ribo-nucleoside with guanine +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Guanine +GROUP ! \ / \ / +ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12' +ATOM C2' CG3C51 0.14 ! | | +ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21' +ATOM H22' HGP1 0.42 ! / \ +! Guanine atoms ! O3' O2' +GROUP ! | | +ATOM N9 NG2R51 -0.02 ! H32' H22' +ATOM C4 CG2RC0 0.26 +ATOM N3 NG2R62 -0.74 +ATOM C2 CG2R64 0.75 +ATOM N1 NG2R61 -0.34 +ATOM H1 HGP1 0.26 +ATOM N2 NG2S3 -0.68 +ATOM H21 HGP4 0.32 +ATOM H22 HGP4 0.35 +ATOM C6 CG2R63 0.54 +ATOM O6 OG2D4 -0.51 +ATOM C5 CG2RC0 0.00 +ATOM N7 NG2R50 -0.60 +ATOM C8 CG2R53 0.25 +ATOM H8 HGR52 0.16 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP ! C5' hydroxyl +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O2' H22' O3' H32' +BOND C1' N9 +BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 +BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 +DOUBLE C2 N3 C4 C5 N7 C8 C6 O6 +IMPR C2 N1 N3 N2 +IMPR N2 H22 H21 C2 +IMPR C6 C5 N1 O6 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0 +IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 +IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 +IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 +IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 +IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 +IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 +IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 +IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 +IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 +IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 +IC C6 C2 *N1 H1 1.393 124.9 180.0 117.4 1.03 +IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI RNUC 0.00 ! C9H13N3O5 ribo-nucleoside with cytosine +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C4' CG3C51 0.11 ! / +ATOM H42' HGA1 0.09 ! H51' O5' +ATOM C1' CG3C51 0.11 ! \ | +ATOM H12' HGA1 0.09 !H52'--C5' O4' Cytosine +GROUP ! \ / \ / +ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12' +ATOM C2' CG3C51 0.14 ! | | +ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21' +ATOM H22' HGP1 0.42 ! / \ +! Cytosine atoms ! O3' O2' +GROUP ! | | +ATOM N1 NG2R61 -0.13 ! H32' H22' +ATOM C6 CG2R62 0.05 +ATOM H6 HGR62 0.17 +ATOM C2 CG2R63 0.52 +ATOM O2 OG2D4 -0.49 +ATOM N3 NG2R62 -0.66 +ATOM C4 CG2R64 0.65 +ATOM N4 NG2S3 -0.75 +ATOM H41 HGP4 0.37 +ATOM H42 HGP4 0.33 +ATOM C5 CG2R62 -0.13 +ATOM H5 HGR62 0.07 +GROUP ! Hydroxyl group on C3' +ATOM H31' HGA1 0.09 +ATOM C3' CG3C51 0.14 +ATOM O3' OG311 -0.65 +ATOM H32' HGP1 0.42 +GROUP ! Methyl group on C4' +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM O5' OG311 -0.65 +ATOM H5T HGP1 0.42 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' +BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' +BOND C5' H51' C5' H52' C5' O5' O5' H5T +BOND O2' H22' O3' H32' +BOND C1' N1 +BOND N1 C2 N1 C6 +BOND C2 N3 C4 N4 N4 H41 N4 H42 +BOND C4 C5 C5 H5 C6 H6 +DOUBLE C2 O2 C5 C6 N3 C4 +IMPR C4 C5 N3 N4 +IMPR C2 N1 N3 O2 +IMPR N4 H42 H41 C4 +! This IC table is only an initial guess: +IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 +IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 +IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 +IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 +IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0 +IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0 +IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0 +IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 +IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 +IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 +IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 +IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 +IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 +IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 +IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 +IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 +IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 +IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 +IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 +IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 +IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI NUCL -1.00 ! C9H14N2O6P +!WARNING: - The charge distribution on the imidazole is identical +! to the charge distribution on the imidazole in THFI, which is +! different from the charge distribution on the equivalent moiety +! in adenine. +! - The charge distribution on the sugar is identical to what +! it is in the DNA. +! - The charge' on the 3' end of the "backbone" is identical to +! what it is in the DNA, except for the terminal methyl group for which +! there is no DNA equivalent. +! - The charges on the 5' extremity of the backbone is as in the +! 5TER patch used for the DNA. An alternative to that would be to use +! charges more similar to what is in non-terminal residues in DNA. +GROUP +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C51 0.11 +ATOM H12' HGA1 0.09 +ATOM C4' CG3C51 0.11 +ATOM H42' HGA1 0.09 +GROUP ! Imidazole: transferred from isolated imidazole (IMIA) +! The following atom types use the parameters specifically developed +! for the imidazole +! Atom types for aliphatic atoms based on nucleotide +ATOM CG CG2R51 -0.05 ! C1' HE1 +ATOM HG HGR52 0.09 ! \ / +ATOM CD2 CG2R51 0.22 ! ND1---CE1 +ATOM HD2 HGR52 0.10 ! / || +ATOM ND1 NG2R51 -0.04 ! HG-CG || +ATOM CE1 CG2R53 0.25 ! \\ || +ATOM HE1 HGR52 0.13 ! CD2---NE2 +ATOM NE2 NG2R50 -0.70 ! | + ! HD2 +GROUP +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 ! H5T +ATOM H22' HGA2 0.09 ! | +GROUP ! H52' O5' +ATOM C3' CG3C51 0.01 ! \ / +ATOM H31' HGA1 0.09 ! H51'-C5' O4' Imidazole +ATOM O3' OG303 -0.57 ! \ / \ / +ATOM P PG1 1.50 ! H42'--C4' C1'--H12' +ATOM O1P OG2P1 -0.78 ! | | +ATOM O2P OG2P1 -0.78 ! H31'--C3'--C2'--H21' +ATOM O3P OG303 -0.57 ! / \ +ATOM C3T CG331 -0.17 ! O3' H22' +ATOM H3T1 HGA3 0.09 ! | +ATOM H3T2 HGA3 0.09 ! O1P==P==O2P +ATOM H3T3 HGA3 0.09 ! | +GROUP ! O3P (-1) +ATOM C5' CG321 0.05 ! \ +ATOM H51' HGA2 0.09 ! C3T--H3T3 +ATOM H52' HGA2 0.09 ! / \ +ATOM H5T HGP1 0.42 ! H3T1 H3T2 +ATOM O5' OG311 -0.65 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND O3' P P O1P P O2P P O3P +BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 +BOND C4' C5' C5' H51' C5' H52' +BOND C5' O5' O5' H5T +BOND C1' ND1 +BOND ND1 CE1 NE2 CD2 CG ND1 +BOND CE1 HE1 CD2 HD2 CG HG +DOUBLE CG CD2 CE1 NE2 +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 +IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0 +IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0 +IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0 +IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0 +IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 +IC O4' C1' ND1 CE1 0.0 0.0 90.00 0.0 0.0 +IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 +IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 +IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 +IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 +IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 +IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 +IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0 +IC H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI NADE -1.00 ! C11H15N5O6P +! NADE is a nucleotide analogue similar to NUCL, except that the imidazole +! has been replaced by an adenine +! - The charge distribution on the sugar is identical to what +! it is in the DNA. +! - The charge' on the 3' end of the "backbone" is identical to +! what it is in the DNA, except for the terminal methyl group for which +! there is no DNA equivalent. +! - The charges on the 5' extremity of the backbone is as in the +! 5TER patch used for the DNA. An alternative to that would be to use +! charges more similar to what is actuallly in non-terminal residues in the +! DNA. +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C1' CG3C51 0.11 ! | +ATOM H12' HGA1 0.09 ! H52' O5' +ATOM C4' CG3C51 0.11 ! \ / +ATOM H42' HGA1 0.09 ! H51'-C5' O4' Adenine +GROUP ! \ / \ / +ATOM C5 CG2RC0 0.30 ! H42'--C4' C1'--H12' +ATOM N7 NG2R50 -0.69 ! | | +ATOM C8 CG2R53 0.34 ! H31'--C3'--C2'--H21' +ATOM H8 HGR52 0.10 ! / \ +ATOM N9 NG2R51 -0.06 ! O3' H22' +ATOM N1 NG2R62 -0.74 ! | +ATOM C2 CG2R64 0.50 ! O1P==P==O2P +ATOM H2 HGR62 0.13 ! | +ATOM N3 NG2R62 -0.75 ! O3P (-1) +ATOM C4 CG2RC0 0.43 ! \ +ATOM C6 CG2R64 0.44 ! C3T--H3T3 +ATOM N6 NG2S3 -0.75 ! / \ +ATOM H61 HGP4 0.38 ! H3T1 H3T2 +ATOM H62 HGP4 0.37 +GROUP +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP +ATOM C3' CG3C51 0.01 +ATOM H31' HGA1 0.09 +ATOM O3' OG303 -0.57 +ATOM P PG1 1.50 +ATOM O1P OG2P1 -0.78 +ATOM O2P OG2P1 -0.78 +ATOM O3P OG303 -0.57 +ATOM C3T CG331 -0.17 +ATOM H3T1 HGA3 0.09 +ATOM H3T2 HGA3 0.09 +ATOM H3T3 HGA3 0.09 +GROUP +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM H5T HGP1 0.42 +ATOM O5' OG311 -0.65 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND O3' P P O1P P O2P P O3P +BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 +BOND C4' C5' C5' H51' C5' H52' +BOND C5' O5' O5' H5T +BOND C1' N9 +BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 +DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 +IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0 +IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0 +IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0 +IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0 +IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +IC O4' C1' N9 C4 1.5251 113.71 180.2 125.59 1.3783 !chi +IC C1' C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0 +IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI NTHY -1.00 ! C11H16N2O8P +! NTHY is a nucleotide analogue similar to NUCL, except that the imidazole +! has been replaced by a thymine +! - The charge distribution on the sugar is identical to what +! it is in the DNA. +! - The charge' on the 3' end of the "backbone" is identical to +! what it is in the DNA, except for the terminal methyl group for which +! there is no DNA equivalent. +! - The charges on the 5' extremity of the backbone is as in the +! 5TER patch used for the DNA. An alternative to that would be to use +! charges more similar to what is actuallly in non-terminal residues in the +! DNA. +GROUP +ATOM O4' OG3C51 -0.40 ! H5T +ATOM C1' CG3C51 0.11 ! | +ATOM H12' HGA1 0.09 ! H52' O5' +ATOM C4' CG3C51 0.11 ! \ / +ATOM H42' HGA1 0.09 ! H51'-C5' O4' Thymine +GROUP ! \ / \ / +ATOM N1 NG2R61 -0.34 ! H42'--C4' C1'--H12' +ATOM C6 CG2R62 0.17 ! | | +ATOM H6 HGR62 0.17 ! H31'--C3'--C2'--H21' +ATOM C2 CG2R63 0.51 ! / \ +ATOM O2 OG2D4 -0.41 ! O3' H22' +ATOM N3 NG2R61 -0.46 ! | +ATOM H3 HGP1 0.36 ! O1P==P==O2P +ATOM C4 CG2R63 0.50 ! | +ATOM O4 OG2D4 -0.45 ! O3P (-1) +ATOM C5 CG2R62 -0.15 ! \ +ATOM C5M CG331 -0.11 ! C3T--H3T3 +ATOM H51 HGA3 0.07 ! / \ +ATOM H52 HGA3 0.07 ! H3T1 H3T2 +ATOM H53 HGA3 0.07 +GROUP +ATOM C2' CG3C52 -0.18 +ATOM H21' HGA2 0.09 +ATOM H22' HGA2 0.09 +GROUP +ATOM C3' CG3C51 0.01 +ATOM H31' HGA1 0.09 +ATOM O3' OG303 -0.57 +ATOM P PG1 1.50 +ATOM O1P OG2P1 -0.78 +ATOM O2P OG2P1 -0.78 +ATOM O3P OG303 -0.57 +ATOM C3T CG331 -0.17 +ATOM H3T1 HGA3 0.09 +ATOM H3T2 HGA3 0.09 +ATOM H3T3 HGA3 0.09 +GROUP +ATOM C5' CG321 0.05 +ATOM H51' HGA2 0.09 +ATOM H52' HGA2 0.09 +ATOM H5T HGP1 0.42 +ATOM O5' OG311 -0.65 +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' +BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' +BOND O3' P P O1P P O2P P O3P +BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 +BOND C4' C5' C5' H51' C5' H52' +BOND C5' O5' O5' H5T +BOND C1' N1 +BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 +BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 +DOUBLE C2 O2 C4 O4 C5 C6 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 +IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 +IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 +IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 +IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 +IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 +IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 +IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 +IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 +IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 +IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 +IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 +IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 +IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 +IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 +IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 +IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 +IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 +IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0 +IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0 +IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0 +IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0 +IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0 +IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0 +IC H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 +IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi +IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 +IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 +IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 +IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 +IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 +IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 +IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 +IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +!toppar_all27_na_nad_ppi.str +RESI NIC 1.00 ! C6H7N2O oxidized nicotinamide (protonated), jjp1/adm jr. + ! checked for consistency with new NA params, adm jr., 9/98 + ! note that differences with respect to published results exist + ! due to new NA params + + ! H15 +GROUP ! \ +ATOM H1 HGP2 0.45 ! H16-N14 H8 +ATOM N2 NG2R61 -0.52 ! \ | +ATOM C3 CG2R62 0.16 ! C12 C7 +ATOM H4 HGR63 0.19 ! // \ / \\ +ATOM C5 CG2R62 -0.10 ! O13 C9 C5-H6 +ATOM H6 HGR63 0.16 ! || | +ATOM C7 CG2R62 -0.05 ! H11-C10 C3-H4 +ATOM H8 HGR63 0.16 ! \+ // +ATOM C9 CG2R62 0.05 ! N2 +ATOM C10 CG2R62 0.18 ! | +ATOM H11 HGR63 0.16 ! H1 +ATOM C12 CG2O1 0.68 +ATOM O13 OG2D1 -0.40 +ATOM N14 NG2S2 -0.82 +ATOM H15 HGP1 0.34 ! trans to O13 +ATOM H16 HGP1 0.36 ! cis to O13 +BOND N2 H1 C3 H4 C3 C5 C5 H6 +BOND C7 H8 C7 C9 N2 C10 +BOND C10 H11 C9 C12 C12 N14 N14 H15 N14 H16 +DOUBLE C12 O13 C9 C10 C5 C7 N2 C3 +IMPR C12 C9 N14 O13 +! ic table for analysis +IC N2 C3 C5 C7 0.0000 000.00 000.00 000.00 0.000 +IC C3 C5 C7 C9 0.0000 000.00 000.00 000.00 0.000 +IC C5 C7 C9 C10 0.0000 000.00 000.00 000.00 0.000 +IC C7 C9 C10 N2 0.0000 000.00 000.00 000.00 0.000 +IC C9 C10 N2 C3 0.0000 000.00 000.00 000.00 0.000 +IC C10 N2 C3 C5 0.0000 000.00 000.00 000.00 0.000 +IC C9 C10 N2 H1 0.0000 000.00 000.00 000.00 0.000 +IC C10 N2 C3 H4 0.0000 000.00 000.00 000.00 0.000 +IC N2 C3 C5 H6 0.0000 000.00 000.00 000.00 0.000 +IC C3 C5 C7 H8 0.0000 000.00 000.00 000.00 0.000 +IC C5 C7 C9 C12 0.0000 000.00 000.00 000.00 0.000 +IC N2 C10 C9 C12 0.0000 000.00 000.00 000.00 0.000 +IC C7 C9 C12 O13 0.0000 000.00 000.00 000.00 0.000 +IC C7 C9 C12 N14 0.0000 000.00 000.00 000.00 0.000 +IC O13 C12 N14 H15 0.0000 000.00 000.00 000.00 0.000 +IC O13 C12 N14 H16 0.0000 000.00 000.00 000.00 0.000 +PATCH FIRST NONE LAST NONE + +RESI NICH 0.00 ! C6H8N2O reduced nicotinamide, jjp1/adm jr. + ! checked for consistency with new NA params, adm jr., 9/98 + ! note that differences with respect to published results exist + ! due to new NA params + ! HN3 to HN6 atom type switch to maintain proper vdw params, 9/98 + + ! H15 +GROUP ! \ +ATOM H1 HGPAM1 0.42 ! H16-N14 H8 H17 +ATOM N2 NG311 -0.69 ! \ \ / +ATOM C3 CG2D1O -0.06 ! C12 C7 +ATOM H4 HGA4 0.17 ! / \ / \ +ATOM C5 CG2D1 -0.18 ! O13 C9 C5-H6 +ATOM H6 HGA4 0.14 ! || || +ATOM C7 CG321 -0.28 ! H11-C10 C3-H4 +ATOM H8 HGA2 0.09 ! \ / +ATOM H17 HGA2 0.09 ! N2 +ATOM C10 CG2D1O -0.10 ! | +ATOM H11 HGA4 0.14 ! H1 +ATOM C9 CG2DC1 0.36 +ATOM C12 CG2O1 0.55 +ATOM O13 OG2D1 -0.51 +ATOM N14 NG2S2 -0.72 +ATOM H15 HGP1 0.26 ! trans to O13 +ATOM H16 HGP1 0.32 ! cis to O13 + +BOND N2 H1 N2 C3 C3 H4 C5 H6 +BOND C5 C7 C7 H8 C7 H17 C7 C9 N2 C10 +BOND C10 H11 C9 C12 C12 N14 N14 H15 N14 H16 +DOUBLE C12 O13 C9 C10 C3 C5 +IMPR C3 C5 N2 H4 +IMPR C10 C9 N2 H11 +IMPR C12 C9 N14 O13 +! new IC table by kevo. Deliberately slightly distorted. +IC C10 C9 C7 C5 0.0000 0.00 10.00 0.00 0.0000 +IC C7 C9 C10 N2 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C7 *C9 C12 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 C5 C3 0.0000 0.00 -10.00 0.00 0.0000 +IC C10 C9 C12 N14 0.0000 0.00 180.00 0.00 0.0000 +IC C9 N14 *C12 O13 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C12 N14 H15 0.0000 0.00 0.00 0.00 0.0000 +IC C12 H15 *N14 H16 0.0000 0.00 180.00 0.00 0.0000 +IC C9 N2 *C10 H11 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C3 *N2 H1 0.0000 0.00 175.00 0.00 0.0000 +IC N2 C5 *C3 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C7 *C5 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C9 *C7 H8 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C9 *C7 H17 0.0000 0.00 -120.00 0.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI PPI1 -3.00 ! CH3O7P2 Inorganic phosphate, jjp1/adm jr. +GROUP +ATOM C1 CG331 -0.17 +ATOM O11 OG303 -0.62 +ATOM P1 PG1 1.50 ! H11 +ATOM O12 OG304 -0.74 ! | +ATOM O13 OG2P1 -0.82 ! H13--C1--H12 +ATOM O14 OG2P1 -0.82 ! | + ! O11 +ATOM P2 PG2 1.10 ! | +ATOM O22 OG2P1 -0.90 ! O14==P1==O13 (-) +ATOM O23 OG2P1 -0.90 ! | +ATOM O24 OG2P1 -0.90 ! O12 + ! | +ATOM H11 HGA3 0.09 ! (-) O24==P2==O23 (-) +ATOM H12 HGA3 0.09 ! || +ATOM H13 HGA3 0.09 ! O22 + +BOND P1 O11 P1 O12 P1 O13 P1 O14 O11 C1 +BOND C1 H11 C1 H12 C1 H13 +BOND O12 P2 P2 O22 P2 O23 P2 O24 +IC C1 O11 P1 O12 0.0000 000.00 180.0 000.00 0.0000 +IC O11 O12 *P1 O13 0.0000 000.00 120.0 000.00 0.0000 +IC O11 O12 *P1 O14 0.0000 000.00 -120.0 000.00 0.0000 +IC O11 P1 O12 P2 0.0000 000.00 180.0 000.00 0.0000 +IC P1 O12 P2 O22 0.0000 000.00 0.0 000.00 0.0000 +IC O12 O22 *P2 O23 0.0000 000.00 120.0 000.00 0.0000 +IC O12 O22 *P2 O24 0.0000 000.00 -120.0 000.00 0.0000 +IC P1 O11 C1 H11 0.0000 000.00 180.0 000.00 0.0000 +IC O11 H11 *C1 H12 0.0000 000.00 120.0 000.00 0.0000 +IC O11 H11 *C1 H13 0.0000 000.00 -120.0 000.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI PPI2 -2.00 ! CH4O7P2 Inorganic phosphate, protonated, adm jr. + ! terminal P charges based on neutral +GROUP ! methylphosphate +ATOM C1 CG331 -0.17 +ATOM O11 OG303 -0.62 +ATOM P1 PG1 1.46 ! H11 +ATOM O12 OG304 -0.63 ! | +ATOM O13 OG2P1 -0.83 ! H13--C1--H12 +ATOM O14 OG2P1 -0.83 ! | + ! O11 +ATOM P2 PG1 1.34 ! | +ATOM O22 OG311 -0.71 ! -0.60 , kevo O14==P1==O13 (-) +ATOM H22 HGP1 0.44 ! 0.33 , kevo | +ATOM O23 OG2P1 -0.86 ! | +ATOM O24 OG2P1 -0.86 ! O12 + ! | +ATOM H11 HGA3 0.09 ! O24==P2==O23 (-) +ATOM H12 HGA3 0.09 ! | +ATOM H13 HGA3 0.09 ! O22 + ! \ + ! H22 + +BOND P1 O11 P1 O12 P1 O13 P1 O14 O11 C1 +BOND C1 H11 C1 H12 C1 H13 +BOND O12 P2 P2 O22 P2 O23 P2 O24 O22 H22 +! IC Table +IC C1 O11 P1 O12 0.0000 000.00 180.0 000.00 0.0000 +IC O11 P1 O12 P2 0.0000 000.00 180.0 000.00 0.0000 +IC P1 O12 P2 O22 0.0000 000.00 180.0 000.00 0.0000 +IC C1 O11 P1 O13 0.0000 000.00 60.0 000.00 0.0000 +IC C1 O11 P1 O14 0.0000 000.00 -60.0 000.00 0.0000 +IC P1 O12 P2 O23 0.0000 000.00 60.0 000.00 0.0000 +IC P1 O12 P2 O24 0.0000 000.00 -60.0 000.00 0.0000 +IC P1 O11 C1 H11 0.0000 000.00 180.0 000.00 0.0000 +IC P1 O11 C1 H12 0.0000 000.00 60.0 000.00 0.0000 +IC P1 O11 C1 H13 0.0000 000.00 -60.0 000.00 0.0000 +IC O12 P2 O22 H22 0.0000 000.00 180.0 000.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI AMP -2.00 ! C10H12N5O7P adenosine monophosphate, jjp1/adm jr. + ! atom names correspond to pdb nomenclature +GROUP +ATOM C4' CG3C51 0.11 ! H61 H62 +ATOM H4' HGA1 0.09 ! \ / +ATOM O4' OG3C51 -0.40 ! N6 +ATOM C1' CG3C51 0.11 ! | +ATOM H1' HGA1 0.09 ! C6 +GROUP ! // \ +ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\ +ATOM N7 NG2R50 -0.71 ! | || C8-H8 +ATOM C8 CG2R53 0.34 ! C2 C4--N9/ +ATOM H8 HGR52 0.12 ! / \\ / \ +ATOM N9 NG2R51 -0.05 ! H2 N3 \ + ! \ +ATOM N1 NG2R62 -0.74 ! \ +ATOM C2 CG2R64 0.50 ! \ +ATOM H2 HGR62 0.13 ! O1A H5' H4' O4' \ +ATOM N3 NG2R62 -0.75 ! | | \ / \ \ +ATOM C4 CG2RC0 0.43 ! O3A=PA-O5'-C5'---C4' C1' +ATOM C6 CG2R64 0.46 ! | | \ / \ + ! O2A H5'' C3'--C2' H1' +ATOM N6 NG2S3 -0.77 ! / \ / \ +ATOM H61 HGP4 0.38 ! O3' H3' O2' H2'' +ATOM H62 HGP4 0.38 ! | | +GROUP ! H3T H2' +ATOM C2' CG3C51 0.14 +ATOM H2'' HGA1 0.09 +ATOM O2' OG311 -0.65 +ATOM H2' HGP1 0.42 +GROUP +ATOM C3' CG3C51 0.14 +ATOM H3' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H3T HGP1 0.42 +GROUP +ATOM C5' CG321 -0.18 +ATOM H5' HGA2 0.09 +ATOM H5'' HGA2 0.09 +GROUP +ATOM O5' OG303 -0.40 +ATOM PA PG2 1.10 +ATOM O1A OG2P1 -0.90 +ATOM O2A OG2P1 -0.90 +ATOM O3A OG2P1 -0.90 + +BOND PA O1A PA O2A PA O3A PA O5' O3' H3T +BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 +BOND C2' C3' C2' O2' O2' H2' C3' O3' +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C8 H8 C2 H2 +DOUBLE N1 C6 N3 C2 C4 C5 N7 C8 +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 +DONO H61 N6 +DONO H62 N6 +DONO H2' O2' +ACCE N3 +ACCE N7 +ACCE N1 +ACCE O1A PA +ACCE O2A PA +ACCE O3A PA +ACCE O2' +ACCE O3' +ACCE O4' +ACCE O5' +IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000 +IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000 +IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000 +!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum +IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000 +!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum +IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000 +IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 +IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 +IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 +!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right +IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0 +!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9 +IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0 +IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 +IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +PATC FIRS NONE LAST NONE + + +RESI ADP -3.00 ! C10H12N5O10P2 adenosine diphosphate, jjp1/adm jr. + ! atom names correspond to pdb nomenclature +GROUP +ATOM C4' CG3C51 0.11 ! H61 H62 +ATOM H4' HGA1 0.09 ! \ / +ATOM O4' OG3C51 -0.40 ! N6 +ATOM C1' CG3C51 0.11 ! | +ATOM H1' HGA1 0.09 ! C6 +GROUP ! // \ +ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\ +ATOM N7 NG2R50 -0.71 ! | || C8-H8 +ATOM C8 CG2R53 0.34 ! C2 C4--N9/ +ATOM H8 HGR52 0.12 ! / \\ / \ +ATOM N9 NG2R51 -0.05 ! H2 N3 \ + ! \ +ATOM N1 NG2R62 -0.74 ! \ +ATOM C2 CG2R64 0.50 ! \ +ATOM H2 HGR62 0.13 ! O3B O1A H5' H4' O4' \ +ATOM N3 NG2R62 -0.75 ! | | | \ / \ \ +ATOM C4 CG2RC0 0.43 ! O1B=PB-O3A--PA-O5'-C5'---C4' C1' +ATOM C6 CG2R64 0.46 ! | | | \ / \ + ! O2B O2A H5'' C3'--C2' H1' +ATOM N6 NG2S3 -0.77 ! / \ / \ +ATOM H61 HGP4 0.38 ! O3' H3' O2' H2'' +ATOM H62 HGP4 0.38 ! | | +GROUP ! H3T H2' +ATOM C2' CG3C51 0.14 +ATOM H2'' HGA1 0.09 +ATOM O2' OG311 -0.65 +ATOM H2' HGP1 0.42 +GROUP +ATOM C3' CG3C51 0.14 +ATOM H3' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H3T HGP1 0.42 +GROUP +ATOM C5' CG321 -0.08 +ATOM H5' HGA2 0.09 +ATOM H5'' HGA2 0.09 +ATOM O5' OG303 -0.62 +ATOM PA PG1 1.50 +ATOM O1A OG2P1 -0.82 +ATOM O2A OG2P1 -0.82 +ATOM O3A OG304 -0.74 +ATOM PB PG2 1.10 +ATOM O1B OG2P1 -0.90 +ATOM O2B OG2P1 -0.90 +ATOM O3B OG2P1 -0.90 + +BOND PB O3A PB O1B PB O2B PB O3B O3A PA +BOND PA O1A PA O2A PA O5' O3' H3T +BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 +BOND C2' C3' C2' O2' O2' H2' C3' O3' +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C8 H8 C2 H2 +DOUBLE N1 C6 N3 C2 C4 C5 N7 C8 +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 +DONO H61 N6 +DONO H62 N6 +DONO H2' O2' +ACCE N3 +ACCE N7 +ACCE N1 +ACCE O1A PA +ACCE O2A PA +ACCE O2' +ACCE O3' +ACCE O4' +ACCE O5' +ACCE O3A +ACCE O3B +ACCE O2B +ACCE O1B +IC PA O3A PB O3B 0.0000 000.00 180.0 000.00 0.0000 +IC PB O3A PA O5' 0.0000 000.00 120.0 000.00 0.0000 +IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000 +IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000 +IC O3A O3B *PB O1B 0.0000 000.00 120.0 000.00 0.0000 +IC O3A O3B *PB O2B 0.0000 000.00 -120.0 000.00 0.0000 +IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000 +!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum +IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000 +!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum +IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000 +IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 +IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 +IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 +!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right +IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0 +!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9 +IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0 +IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 +IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +PATC FIRS NONE LAST NONE + +RESI ATP -4.00 ! C10H12N5O13P3 adenosine triphosphate , jjp1/adm jr. + !atom names correspond to pdb nomenclature + +GROUP +ATOM C4' CG3C51 0.11 ! H61 H62 +ATOM H4' HGA1 0.09 ! \ / +ATOM O4' OG3C51 -0.40 ! N6 +ATOM C1' CG3C51 0.11 ! | +ATOM H1' HGA1 0.09 ! C6 +GROUP ! // \ +ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\ +ATOM N7 NG2R50 -0.71 ! | || C8-H8 +ATOM C8 CG2R53 0.34 ! C2 C4--N9/ +ATOM H8 HGR52 0.12 ! / \\ / \ +ATOM N9 NG2R51 -0.05 ! H2 N3 \ + ! \ +ATOM N1 NG2R62 -0.74 ! \ +ATOM C2 CG2R64 0.50 ! \ +ATOM H2 HGR62 0.13 ! (-)O3G O2B O1A H5' H4' O4' \ +ATOM N3 NG2R62 -0.75 ! | | | | \ / \ \ +ATOM C4 CG2RC0 0.43 !O1G=PG-O3B-PB-O3A-PA-O5'-C5'---C4' C1' +ATOM C6 CG2R64 0.46 ! | | | | \ / \ + ! (-)O2G (-)O1B (-)O2A H5'' C3'--C2' H1' +ATOM N6 NG2S3 -0.77 ! / \ / \ +ATOM H61 HGP4 0.38 ! O3' H3' O2' H2'' +ATOM H62 HGP4 0.38 ! | | +GROUP ! H3T H2' +ATOM C2' CG3C51 0.14 +ATOM H2'' HGA1 0.09 +ATOM O2' OG311 -0.65 +ATOM H2' HGP1 0.42 +GROUP +ATOM C3' CG3C51 0.14 +ATOM H3' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H3T HGP1 0.42 +GROUP +ATOM C5' CG321 -0.08 +ATOM H5' HGA2 0.09 +ATOM H5'' HGA2 0.09 +ATOM O5' OG303 -0.62 +ATOM PA PG1 1.50 +ATOM O1A OG2P1 -0.82 +ATOM O2A OG2P1 -0.82 +ATOM O3A OG304 -0.74 +ATOM PB PG1 1.50 +ATOM O1B OG2P1 -0.82 +ATOM O2B OG2P1 -0.82 +ATOM O3B OG304 -0.86 ! charge adjusted to yield total triP of -4.0 +ATOM PG PG2 1.10 +ATOM O1G OG2P1 -0.90 +ATOM O2G OG2P1 -0.90 +ATOM O3G OG2P1 -0.90 + +BOND O5' C5' O5' PA PA O1A PA O2A PA O3A +BOND O3A PB PB O1B PB O2B PB O3B O3B PG +BOND PG O1G PG O2G PG O3G +BOND C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 +BOND C2' C3' C2' O2' O2' H2' C3' O3' O3' H3T +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C8 H8 C2 H2 +DOUBLE N1 C6 N3 C2 C4 C5 N7 C8 +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 +DONO H61 N6 +DONO H62 N6 +DONO H2' O2' +ACCE N3 +ACCE N7 +ACCE N1 +ACCE O1A PA +ACCE O2A PA +ACCE O2' +ACCE O3' +ACCE O4' +ACCE O5' +ACCE O3A +ACCE O2B +ACCE O1B +ACCE O3B +ACCE O3G +ACCE O1G +ACCE O2G +IC PA O3A PB O3B 0.0000 000.00 180.0 000.00 0.0000 +IC PB O3A PA O5' 0.0000 000.00 120.0 000.00 0.0000 +IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000 +IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000 +IC O3A O3B *PB O1B 0.0000 000.00 120.0 000.00 0.0000 +IC O3A O3B *PB O2B 0.0000 000.00 -120.0 000.00 0.0000 +IC O3A PB O3B PG 0.0000 000.00 150.0 000.00 0.0000 +IC PB O3B PG O1G 0.0000 000.00 150.0 000.00 0.0000 +IC O3B O1G *PG O2G 0.0000 000.00 120.0 000.00 0.0000 +IC O3B O1G *PG O3G 0.0000 000.00 -120.0 000.00 0.0000 +IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000 +!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum +IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000 +!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum +IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000 +IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 +IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 +IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 +!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right +IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0 +!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9 +IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0 +IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 +IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 +PATC FIRS NONE LAST NONE + + +RESI NAD -1.00 ! C21H26N7O14P2 oxidized nicotinamide adenine dinucleotide, jjp1/adm jr. + ! atom names correspond to pdb nomenclature + ! checked for consistency with new NA params, adm jr., 9/98 + ! note that differences with respect to published results exist + ! due to new NA params +GROUP +ATOM AC4' CG3C51 0.11 ! AH61 AH62 +ATOM AH4' HGA1 0.09 ! \ / +ATOM AO4' OG3C51 -0.40 ! AN6 +ATOM AC1' CG3C51 0.11 ! | +ATOM AH1' HGA1 0.09 ! AC6 +GROUP ! // \ +ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\ +ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8 +ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/ +ATOM AH8 HGR52 0.12 ! / \\ / \ +ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \ + ! \ +ATOM AN1 NG2R62 -0.74 ! \ +ATOM AC2 CG2R64 0.50 ! \ +ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \ +ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \ +ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' +ATOM AC6 CG2R64 0.46 ! \ | | | \ / \ + ! \ NO2 AO2 AH5' AC3'-AC2' AH1' +ATOM AN6 NG2S3 -0.77 ! \ / \ / \ +ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2' +ATOM AH62 HGP4 0.38 ! \ | | +GROUP ! \ AH3T AH2T +ATOM AC2' CG3C51 0.14 ! \ NH71 +ATOM AH2' HGA1 0.09 ! \ \ +ATOM AO2' OG311 -0.65 ! \ NH72-NN7 NH4 +ATOM AH2T HGP1 0.42 ! \ \ | +GROUP ! \ NC7 NC4 +ATOM AC3' CG3C51 0.14 ! \ // \ / \\ +ATOM AH3' HGA1 0.09 ! \ NO7 NC3 NC5-NH5 +ATOM AO3' OG311 -0.65 ! \ || | +ATOM AH3T HGP1 0.42 ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 +GROUP ! \ | \ / \ \+// +ATOM AC5' CG321 -0.08 ! NC5'--NC4' NC1'---------NN1 +ATOM AH5' HGA2 0.09 ! | \ / \ +ATOM AH5S HGA2 0.09 ! NH5' NC3'-NC2'NH1' +ATOM AP PG1 1.50 ! / \ / \ +ATOM AO1 OG2P1 -0.82 ! NO3' NH3'NO2'NH2' +ATOM AO2 OG2P1 -0.82 ! | | +ATOM AO5' OG303 -0.62 ! NH3T NH2T +ATOM O3 OG304 -0.68 +ATOM NP PG1 1.50 +ATOM NO1 OG2P1 -0.82 +ATOM NO2 OG2P1 -0.82 +ATOM NO5' OG303 -0.62 +ATOM NC5' CG321 -0.08 +ATOM NH5S HGA2 0.09 +ATOM NH5' HGA2 0.09 +GROUP +ATOM NC2' CG3C51 0.14 +ATOM NH2' HGA1 0.09 +ATOM NO2' OG311 -0.65 +ATOM NH2T HGP1 0.42 +GROUP +ATOM NC3' CG3C51 0.14 +ATOM NH3' HGA1 0.09 +ATOM NO3' OG311 -0.65 +ATOM NH3T HGP1 0.42 +GROUP +ATOM NC1' CG3C53 0.11 +ATOM NH1' HGA1 0.09 +ATOM NC4' CG3C51 0.11 +ATOM NH4' HGA1 0.09 +ATOM NO4' OG3C51 -0.40 +GROUP +ATOM NN1 NG2R61 -0.07 +ATOM NC6 CG2R62 0.16 +ATOM NH6 HGR63 0.19 +ATOM NC5 CG2R62 -0.10 +ATOM NH5 HGR63 0.16 +ATOM NC4 CG2R62 -0.05 +ATOM NH4 HGR63 0.16 +ATOM NC3 CG2R62 0.05 +ATOM NC2 CG2R62 0.18 +ATOM NH2 HGR63 0.16 +ATOM NC7 CG2O1 0.68 +ATOM NO7 OG2D1 -0.40 +ATOM NN7 NG2S2 -0.82 +ATOM NH71 HGP1 0.34 ! trans to amide O +ATOM NH72 HGP1 0.36 ! cis to amide O + +BOND AN1 AC2 AN3 AC4 AC5 AC6 +BOND AC6 AN6 AC5 AN7 AC8 AN9 +BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 +DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 +BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' +BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2' +BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' +BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 +BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 +BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' +BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' +BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' +BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 +BOND NC3 NC4 NC5 NC6 +BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 +BOND NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6 +DOUBLE NC2 NC3 NC4 NC5 NC6 NN1 +IMPR AC6 AC5 AN1 AN6 +IMPR AN6 AH62 AH61 AC6 +IMPR NC7 NC3 NN7 NO7 +DONO AH61 AN6 +DONO AH62 AN6 +DONO AH2T AO2' +DONO AH3T AO3' +ACCE AN1 +ACCE AN3 +ACCE AN7 +ACCE AO4' +ACCE AO2' +ACCE AO3' +ACCE AO5' +ACCE AO1 AP +ACCE AO2 AP +ACCE O3 +ACCE NO1 NP +ACCE NO2 NP +ACCE NO5' +ACCE NO4' +ACCE NO3' +ACCE NO2' +ACCE NO7 +DONO NH2T NO2' +DONO NH3T NO3' +DONO NH71 NN7 +DONO NH72 NN7 +IC AP O3 NP NO5' 1.4863 65.28 -169.00 98.59 1.5977 +IC AC5' AO5' AP O3 1.4232 127.31 -165.10 103.27 1.4863 +IC AC5' AO5' AP AO2 1.4232 127.31 73.33 111.48 1.4836 +IC AH5S AC5' AC4' AC3' 0.9935 120.00 -58.20 111.58 1.6942 +IC AP O3 NP NO1 1.4863 65.28 78.51 108.97 1.4756 +IC AP O3 NP NO2 1.4863 65.28 -54.29 112.88 1.4636 +IC AP AO5' AC5' AC4' 1.5901 127.31 121.29 111.63 1.5491 +IC AO1 AP AO5' AC5' 1.5901 127.31 121.29 127.31 1.4232 +IC AO5' AC5' AC4' AC3' 1.4232 111.63 -58.20 111.58 1.6942 +IC AC5' AC4' AC3' AO3' 1.5491 111.58 128.42 114.19 1.4337 +IC AH3T AO3' AC3' AC4' 0.9671 98.77 147.40 114.19 1.6942 +IC AO4' AC3' *AC4 AC5' 1.8868 112.95 -118.10 111.58 1.5491 +IC AC2' AC4' *AC3' AO3' 1.5097 93.22 -117.72 114.19 1.4337 +IC AC4' AC3' AC2' AC1' 1.6942 93.22 -12.93 117.82 1.5415 +IC AC3' AC2' AC1' AN9 1.5097 117.82 135.56 115.01 1.4847 +IC AO4' AC1' AN9 AC4 1.3646 95.44 -90.72 125.96 1.4013 +IC AC1' AC4 *AN9 AC8 1.4847 125.96 -176.52 105.34 1.3777 +IC AC4 AN9 AC8 AN7 1.4013 105.34 -0.07 114.01 1.3282 +IC AC8 AN9 AC4 AC5 1.3777 105.34 0.11 105.06 1.3782 +IC AC8 AN7 AC5 AC6 1.3282 103.21 -179.92 130.78 1.4146 +IC AN7 AC5 AC6 AN1 1.3814 130.78 -179.94 117.85 1.3482 +IC AC5 AC6 AN1 AC2 1.4146 117.85 -0.14 118.87 1.3300 +IC AN9 AC5 *AC4 AN3 1.4013 105.06 -179.67 126.14 1.3648 +IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419 +IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912 +IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 +IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419 +IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912 +IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 +IC AN9 AN7 *AC8 AH8 1.3777 114.01 -179.37 126.34 1.0962 +IC AN1 AN3 *AC2 AH2 1.3300 129.42 179.97 114.82 1.0928 +IC AC1' AC3' *AC2 AO2' 1.5415 117.82 -145.06 114.13 1.4294 +IC AH2' AO2' AC2' AC3' 2.0386 31.12 -93.63 114.13 1.5097 +IC AH2T AO2' AC2' AC3' 0.9953 99.36 -93.63 114.13 1.5097 +IC AO4' AC2' *AC1' AH1' 1.3646 120.77 -114.99 109.65 1.1105 +IC AC1' AC3' *AC2 AH2' 1.5415 117.82 108.23 86.44 1.0999 +IC AC2' AC4' *AC3' AH3' 1.5097 93.22 117.28 111.94 1.1110 +IC AC3' AO4' *AC4 AH4' 1.6942 112.95 -140.26 57.99 1.0000 +IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 +IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 +IC NC5' NO5' NP NO2 1.4451 128.40 -49.72 108.83 1.4636 +IC NH5S NC5' NO5' NP 1.1110 109.50 115.00 128.40 1.5977 +IC NH5' NC5' NO5' NP 1.1110 109.50 -115.00 128.40 1.5977 +IC NP NO5' NC5' NC4' 1.5977 128.40 0.00 110.10 1.5160 +IC NO5' NC5' NC4' NC3' 1.4451 110.10 0.00 108.50 1.5160 +IC NC5' NC4' NC3' NC2' 1.5160 108.50 0.00 111.00 1.5160 +IC NC4' NC3' NC2' NC1' 1.5160 111.00 0.00 105.50 1.5270 +IC NC3' NC2' NC1' NO4' 1.5160 105.50 0.00 105.00 1.4100 +IC NC2' NC1' NO4' NC4' 1.5270 105.00 0.00 117.86 1.4712 +IC NO2' NC2' NC1' NO4' 1.4200 110.10 180.00 105.00 1.4100 +IC NH2T NO2' NC2' NC1' 0.9600 106.00 180.00 110.10 1.5270 +IC NO4' NC2' *NC1' NH1' 1.4100 105.00 -115.00 110.10 1.1110 +IC NC1' NC3' *NC2 NH2' 1.5270 105.50 115.00 110.10 1.1110 +IC NC2' NC4' *NC3 NH3' 1.5160 111.00 115.00 110.10 1.1110 +IC NC3' NO4' *NC4 NH4' 1.5160 100.64 -115.00 107.24 1.1110 +IC NC4' NO5' *NC5 NH5' 1.5160 110.10 -115.00 109.50 1.1110 +IC NC4' NO5' *NC5 NH5S 1.5160 110.10 115.00 109.50 1.1110 +IC NC3' NC2' NC1' NN1 1.5160 105.50 0.00 113.70 1.4800 +IC NO3' NC3' NC2' NC1' 1.4200 110.10 180.00 105.50 1.5270 +IC NH3T NO3' NC3' NC2' 0.9600 106.00 180.00 110.10 1.5160 +IC NC2' NC1' NN1 NC2 1.5270 113.70 0.00 121.70 1.3150 +IC NC1' NN1 NC2 NC3 1.4800 121.70 0.00 122.00 1.3500 +IC NN1 NC2 NC3 NC4 1.3150 122.00 0.00 118.00 1.3600 +IC NC2 NC3 NC4 NC5 1.3500 118.00 0.00 118.00 1.3600 +IC NC3 NC4 NC5 NC6 1.3600 118.00 0.00 118.00 1.3500 +IC NC4 NC5 NC6 NN1 1.3600 118.00 0.00 124.51 1.2199 +IC NC5 NC6 NN1 NC2 1.3500 124.51 0.00 119.49 1.3150 +IC NN1 NC2 NC3 NC7 1.3150 122.00 0.00 131.80 1.4800 +IC NC2 NC3 NC7 NO7 1.3500 131.80 0.00 118.50 1.2300 +IC NC2 NC3 NC7 NN7 1.3500 131.80 0.00 113.00 1.3600 +IC NO7 NC7 NN7 NH71 1.2300 120.00 180.00 120.00 1.0000 +IC NO7 NC7 NN7 NH72 1.2300 120.00 0.00 120.00 1.0000 +IC NC2 NC3 NC4 NH4 1.3500 118.00 0.00 121.00 1.0900 +IC NC3 NC4 NC5 NH5 1.3600 118.00 0.00 119.00 1.0900 +IC NC4 NC5 NC6 NH6 1.3600 118.00 0.00 120.50 1.0900 +IC NC6 NN1 NC2 NH2 1.2199 119.49 0.00 117.50 1.0900 +PATCH FIRST NONE LAST NONE + +RESI NADH -2.00 ! C21H27N7O14P2 reduced nicotinamide adenine dinucleotide, jjp1/adm jr. + ! atom names correspond to pdb nomenclature + ! checked for consistency with new NA params, adm jr., 9/98 + ! note that differences with respect to published results exist + ! due to new NA params + +GROUP +ATOM AC4' CG3C51 0.11 ! AH61 AH62 +ATOM AH4' HGA1 0.09 ! \ / +ATOM AO4' OG3C51 -0.40 ! AN6 +ATOM AC1' CG3C51 0.11 ! | +ATOM AH1' HGA1 0.09 ! AC6 +GROUP ! // \ +ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\ +ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8 +ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/ +ATOM AH8 HGR52 0.12 ! / \\ / \ +ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \ + ! \ +ATOM AN1 NG2R62 -0.74 ! \ +ATOM AC2 CG2R64 0.50 ! \ +ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \ +ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \ +ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' +ATOM AC6 CG2R64 0.46 ! \ | | | \ / \ + ! \ NO2 AO2 AH5' AC3'-AC2' AH1' +ATOM AN6 NG2S3 -0.77 ! \ / \ / \ +ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2' +ATOM AH62 HGP4 0.38 ! \ | | +GROUP ! \ AH3T AH2T +ATOM AC2' CG3C51 0.14 ! \ NH71 +ATOM AH2' HGA1 0.09 ! \ \ +ATOM AO2' OG311 -0.65 ! \ NH72-NN7 NH4 NH42 +ATOM AH2T HGP1 0.42 ! \ \ \ / +GROUP ! \ NC7 NC4 +ATOM AC3' CG3C51 0.14 ! \ / \ / \ +ATOM AH3' HGA1 0.09 ! \ NO7 NC3 NC5-NH5 +ATOM AO3' OG311 -0.65 ! \ || || +ATOM AH3T HGP1 0.42 ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 +GROUP ! \ | \ / \ \ / +ATOM AC5' CG321 -0.08 ! NC5'--NC4' NC1'---------NN1 +ATOM AH5' HGA2 0.09 ! | \ / \ +ATOM AH5S HGA2 0.09 ! NH5' NC3'-NC2'NH1' +ATOM AP PG1 1.50 ! / \ / \ +ATOM AO1 OG2P1 -0.82 ! NO3' NH3'NO2'NH2' +ATOM AO2 OG2P1 -0.82 ! | | +ATOM AO5' OG303 -0.62 ! NH3T NH2T +ATOM O3 OG304 -0.68 +ATOM NP PG1 1.50 +ATOM NO1 OG2P1 -0.82 +ATOM NO2 OG2P1 -0.82 +ATOM NO5' OG303 -0.62 +ATOM NC5' CG321 -0.08 +ATOM NH5S HGA2 0.09 +ATOM NH5' HGA2 0.09 +GROUP +ATOM NC2' CG3C51 0.14 +ATOM NH2' HGA1 0.09 +ATOM NO2' OG311 -0.65 +ATOM NH2T HGP1 0.42 +GROUP +ATOM NC3' CG3C51 0.14 +ATOM NH3' HGA1 0.09 +ATOM NO3' OG311 -0.65 +ATOM NH3T HGP1 0.42 +GROUP +ATOM NC1' CG3C51 0.11 +ATOM NH1' HGA1 0.09 +ATOM NC4' CG3C51 0.11 +ATOM NH4' HGA1 0.09 +ATOM NO4' OG3C51 -0.40 +GROUP +ATOM NN1 NG301 -0.27 !N2 +ATOM NC6 CG2D1O -0.06 !C3 +ATOM NH6 HGA4 0.17 !H4 +ATOM NC5 CG2D1 -0.18 !C5 +ATOM NH5 HGA4 0.14 !H6 +ATOM NC4 CG321 -0.28 !C7 +ATOM NH4 HGA2 0.09 !H8 +ATOM NH42 HGA2 0.09 !H17 +ATOM NC3 CG2DC1 0.36 !C9 +ATOM NC2 CG2D1O -0.10 !C10 +ATOM NH2 HGA4 0.14 !H11 +ATOM NC7 CG2O1 0.55 !C12 +ATOM NO7 OG2D1 -0.51 !O13 +ATOM NN7 NG2S2 -0.72 !N14 +ATOM NH71 HGP1 0.26 !H15 ! trans to amide O +ATOM NH72 HGP1 0.32 !H16 ! cis to amide O + +BOND AN1 AC2 AN3 AC4 AC5 AC6 +BOND AC6 AN6 AC5 AN7 AC8 AN9 +BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 +DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 +BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' +BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2' +BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' +BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 +BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 +BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' +BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' +BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' +BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 +BOND NC3 NC4 NC4 NC5 NC6 NN1 +BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 +BOND NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6 +DOUBLE NC2 NC3 NC5 NC6 +IMPR AC6 AC5 AN1 AN6 +IMPR AN6 AH62 AH61 AC6 +IMPR NC6 NC5 NN1 NH6 +IMPR NC2 NC3 NN1 NH2 +IMPR NC7 NC3 NN7 NO7 +DONO AH61 AN6 +DONO AH62 AN6 +DONO AH2T AO2' +DONO AH3T AO3' +ACCE AN1 +ACCE AN3 +ACCE AN7 +ACCE AO4' +ACCE AO2' +ACCE AO3' +ACCE AO5' +ACCE AO1 AP +ACCE AO2 AP +ACCE O3 +ACCE NO1 NP +ACCE NO2 NP +ACCE NO5' +ACCE NO4' +ACCE NO3' +ACCE NO2' +ACCE NO7 +DONO NH2T NO2' +DONO NH3T NO3' +DONO NH71 NN7 +DONO NH72 NN7 +! IC table was beyond repair ==> replaced (kevo) +IC AP O3 NP NO5' 1.6011 92.88 167.64 96.12 1.6600 +IC AP O3 NP NO1 1.6011 92.88 62.12 118.93 1.5360 +IC AP O3 NP NO2 1.6011 92.88 -85.34 112.47 1.5263 +IC NP O3 AP AO5' 1.6074 92.88 169.27 93.16 1.6636 +IC O3 AO5' *AP AO1 1.6011 93.16 -115.15 102.32 1.5255 +IC O3 AO5' *AP AO2 1.6011 93.16 120.82 100.53 1.5378 +IC O3 AP AO5' AC5' 1.6011 93.16 -65.25 117.89 1.4434 +IC AP AO5' AC5' AC4' 1.6636 117.89 -111.08 111.72 1.5437 +IC AC4' AO5' *AC5' AH5' 1.5437 111.72 121.91 113.03 1.1186 +IC AC4' AO5' *AC5' AH5S 1.5437 111.72 -120.24 108.95 1.1118 +IC AO5' AC5' AC4' AC3' 1.4434 111.72 32.23 115.30 1.5403 +IC AC5' AC4' AC3' AO3' 1.5437 115.30 82.44 113.07 1.4340 +IC AH3T AO3' AC3' AC4' 0.9956 102.19 -78.33 113.07 1.5403 +IC AO4' AC3' *AC4' AC5' 1.4436 105.34 -122.02 115.30 1.5437 +IC AC2' AC4' *AC3' AO3' 1.5312 103.02 -124.10 113.07 1.4340 +IC AC4' AC3' AC2' AC1' 1.5403 103.02 34.98 101.18 1.5414 +IC AC3' AC2' AC1' AN9 1.5312 101.18 88.32 111.78 1.4609 +IC AO4' AC1' AN9 AC4 1.4336 105.95 -149.10 127.35 1.3682 +IC AC1' AC4 *AN9 AC8 1.4609 127.35 179.89 106.85 1.3818 +IC AC4 AN9 AC8 AN7 1.3682 106.85 0.34 112.92 1.3338 +IC AC8 AN9 AC4 AC5 1.3818 106.85 -0.12 105.55 1.3970 +IC AC8 AN7 AC5 AC6 1.3338 103.64 -179.39 132.41 1.4083 +IC AN7 AC5 AC6 AN1 1.3924 132.41 179.90 118.87 1.3616 +IC AC5 AC6 AN1 AC2 1.4083 118.87 -0.29 119.53 1.3626 +IC AN9 AC5 *AC4 AN3 1.3682 105.55 -179.81 125.91 1.3450 +IC AC5 AN1 *AC6 AN6 1.4083 118.87 179.60 117.11 1.3448 +IC AN1 AC6 AN6 AH61 1.3616 117.11 -176.96 119.87 0.9980 +IC AH61 AC6 *AN6 AH62 0.9980 119.87 174.83 117.95 0.9930 +IC AN9 AN7 *AC8 AH8 1.3818 112.92 -179.84 125.33 1.0978 +IC AN1 AN3 *AC2 AH2 1.3626 125.37 -179.78 117.21 1.0932 +IC AO4' AC2' *AC1' AH1' 1.4336 107.49 -118.51 111.70 1.1012 +IC AC1' AC3' *AC2' AH2' 1.5414 101.18 120.60 111.56 1.0994 +IC AC2' AC4' *AC3' AH3' 1.5312 103.02 114.75 109.97 1.1020 +IC AC3' AO4' *AC4' AH4' 1.5403 105.34 -116.63 105.95 1.1009 +IC NC5' NO5' NP NO2 1.4353 125.45 -110.33 103.18 1.5263 +IC NP NO5' NC5' NC4' 1.6600 125.45 -100.01 114.36 1.5573 +IC NO5' NC5' NC4' NC3' 1.4353 114.36 42.03 115.36 1.5403 +IC NC5' NC4' NC3' NC2' 1.5573 115.36 -91.03 101.62 1.5376 +IC NC4' NC3' NC2' NC1' 1.5403 101.62 -39.21 100.72 1.5399 +IC NC3' NC2' NC1' NO4' 1.5376 100.72 35.40 105.65 1.4395 +IC NO2' NC2' NC1' NO4' 1.4392 115.62 158.69 105.65 1.4395 +IC NH2T NO2' NC2' NC1' 0.9686 102.30 157.15 115.62 1.5399 +IC NO4' NC2' *NC1' NH1' 1.4395 105.65 -114.11 109.56 1.1015 +IC NC1' NC3' *NC2 NH2' 2.4605 9.08 131.65 26.20 3.7695 +IC NC2' NC4' *NC3 NH3' 4.7247 22.53 -7.48 17.99 6.8615 +IC NC3' NO4' *NC4 NH4' 6.4634 19.31 -56.73 2.93 7.0769 +IC NC4' NO5' *NC5 NH5' 5.1412 29.29 35.30 14.10 6.2151 +IC NC4' NO5' *NC5 NH5S 5.1412 29.29 55.33 24.87 4.9161 +IC NC3' NC2' NC1' NN1 1.5376 100.72 153.61 113.06 1.4871 +IC NO3' NC3' NC2' NC1' 1.4390 111.69 79.56 100.72 1.5399 +IC NH3T NO3' NC3' NC2' 0.9633 102.31 55.04 111.69 1.5376 +IC NC2' NC1' NN1 NC2 1.5399 113.06 115.33 119.55 1.3595 +IC NC1' NN1 NC2 NC3 1.4871 119.55 179.60 123.83 1.3763 +IC NN1 NC2 NC3 NC4 1.3595 123.83 5.03 118.94 1.5428 +IC NC2 NC3 NC4 NC5 1.3763 118.94 -6.70 111.53 1.5189 +IC NC3 NC4 NC5 NC6 1.5428 111.53 5.08 122.32 1.3550 +IC NN1 NC2 NC3 NC7 1.3595 123.83 -158.70 118.33 1.5212 +IC NC2 NC3 NC7 NO7 1.3763 118.33 -160.59 120.47 1.2354 +IC NC2 NC3 NC7 NN7 1.3763 118.33 20.47 119.04 1.3683 +IC NO7 NC7 NN7 NH71 1.2354 120.48 -176.29 120.56 0.9982 +IC NO7 NC7 NN7 NH72 1.2354 120.48 0.52 116.91 0.9963 +IC NC2 NC3 NC4 NH4 1.3763 118.94 -136.51 113.66 1.1068 +IC NC2 NC3 NC4 NH42 1.3763 118.94 108.33 105.96 1.1115 +IC NC3 NC4 NC5 NH5 1.5428 111.53 -149.76 116.93 1.0907 +IC NC4 NC5 NC6 NH6 1.5189 122.32 179.97 119.29 1.0969 +IC NC6 NN1 NC2 NH2 1.3589 121.05 177.95 116.69 1.0900 +IC AC1' AC3' *AC2' AO2' 1.5414 101.18 -118.90 110.89 1.4319 +IC AC3' AC2' AO2' AH2T 1.5312 110.89 -28.83 100.98 0.9715 +PATCH FIRST NONE LAST NONE + +RESI NADP -2.00 ! C21H26N7O17P3 oxidized nicotinamide adenine dinucleotide, + ! NADP+, adm jr. + ! atom names correspond to pdb nomenclature + ! checked for consistency with new NA params, adm jr., 9/98 + ! note that differences with respect to published results exist + ! due to new NA params + +GROUP +ATOM AC4' CG3C51 0.11 ! AH61 AH62 +ATOM AH4' HGA1 0.09 ! \ / +ATOM AO4' OG3C51 -0.40 ! AN6 +ATOM AC1' CG3C51 0.11 ! | +ATOM AH1' HGA1 0.09 ! AC6 +GROUP ! // \ +ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\ +ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8 +ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/ +ATOM AH8 HGR52 0.12 ! / \\ / \ +ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \ + ! \ +ATOM AN1 NG2R62 -0.74 ! \ +ATOM AC2 CG2R64 0.50 ! \ +ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \ +ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \ +ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' +ATOM AC6 CG2R64 0.46 ! \ | | | \ / \ + ! \ NO2 AO2 AH5' AC3'-AC2' AH1' +ATOM AN6 NG2S3 -0.77 ! \ / \ / \ +ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2' +ATOM AH62 HGP4 0.38 ! \ | | +GROUP ! \ AH3T AO1P=AP2==AO2P (-) +ATOM AC2' CG3C51 0.01 ! \ | NH71 +ATOM AH2' HGA1 0.09 ! \ AH2T-AO2T / +ATOM AO2' OG303 -0.62 ! \ NH72-NN7 NH4 +ATOM AP2 PG1 1.50 ! \ \ | +ATOM AO1P OG2P1 -0.82 ! \ NC7 NC4 +ATOM AO2P OG2P1 -0.82 ! \ / \ / \\ +ATOM AO2T OG311 -0.67 ! \ NO7 NC3 NC5-NH5 +ATOM AH2T HGP1 0.33 ! \ || | +GROUP ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 +ATOM AC3' CG3C51 0.14 ! \ | \ / \ \+ // +ATOM AH3' HGA1 0.09 ! NC5'--NC4' NC1'---------NN1 +ATOM AO3' OG311 -0.65 ! | \ / \ +ATOM AH3T HGP1 0.42 ! NH5' NC3'-NC2'NH1' +GROUP ! / \ / \ +ATOM AC5' CG321 -0.08 ! NO3' NH3'NO2'NH2' +ATOM AH5' HGA2 0.09 ! | | +ATOM AH5S HGA2 0.09 ! NH3T NH2T +ATOM AP PG1 1.50 +ATOM AO1 OG2P1 -0.82 +ATOM AO2 OG2P1 -0.82 +ATOM AO5' OG303 -0.62 +ATOM O3 OG304 -0.68 +ATOM NP PG1 1.50 +ATOM NO1 OG2P1 -0.82 +ATOM NO2 OG2P1 -0.82 +ATOM NO5' OG303 -0.62 +ATOM NC5' CG321 -0.08 +ATOM NH5S HGA2 0.09 +ATOM NH5' HGA2 0.09 +GROUP +ATOM NC2' CG3C51 0.14 +ATOM NH2' HGA1 0.09 +ATOM NO2' OG311 -0.65 +ATOM NH2T HGP1 0.42 +GROUP +ATOM NC3' CG3C51 0.14 +ATOM NH3' HGA1 0.09 +ATOM NO3' OG311 -0.65 +ATOM NH3T HGP1 0.42 +GROUP +ATOM NC1' CG3C53 0.11 +ATOM NH1' HGA1 0.09 +ATOM NC4' CG3C51 0.11 +ATOM NH4' HGA1 0.09 +ATOM NO4' OG3C51 -0.40 +GROUP +ATOM NN1 NG2R61 -0.07 +ATOM NC6 CG2R62 0.16 +ATOM NH6 HGR63 0.19 +ATOM NC5 CG2R62 -0.10 +ATOM NH5 HGR63 0.16 +ATOM NC4 CG2R62 -0.05 +ATOM NH4 HGR63 0.16 +ATOM NC3 CG2R62 0.05 +ATOM NC2 CG2R62 0.18 +ATOM NH2 HGR63 0.16 +ATOM NC7 CG2O1 0.68 +ATOM NO7 OG2D1 -0.40 +ATOM NN7 NG2S2 -0.82 +ATOM NH71 HGP1 0.34 ! trans to amide O +ATOM NH72 HGP1 0.36 ! cis to amide O + +BOND AN1 AC2 AN3 AC4 AC5 AC6 +BOND AC6 AN6 AC5 AN7 AC8 AN9 +BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 +DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 +BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' +BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AP2 AC2' AH2' +BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' +BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 +BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 +BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' +BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' +BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' +BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 +BOND NC3 NC4 NC5 NC6 +BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 +BOND NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6 +BOND AP2 AO1P AP2 AO2P AP2 AO2T AO2T AH2T +DOUBLE NC2 NC3 NC4 NC5 NC6 NN1 +IMPR AC6 AC5 AN1 AN6 +IMPR AN6 AH62 AH61 AC6 +IMPR NC7 NC3 NN7 NO7 +DONO AH61 AN6 +DONO AH62 AN6 +DONO AH3T AO3' +ACCE AN1 +ACCE AN3 +ACCE AN7 +ACCE AO4' +ACCE AO2' +ACCE AO3' +ACCE AO5' +ACCE AO1 AP +ACCE AO2 AP +ACCE O3 +ACCE NO1 NP +ACCE NO2 NP +ACCE NO5' +ACCE NO4' +ACCE NO3' +ACCE NO2' +ACCE NO7 +DONO NH2T NO2' +DONO NH3T NO3' +DONO NH71 NN7 +DONO NH72 NN7 +DONO AH2T AO2T +ACCE AO2T +ACCE AO1P +ACCE AO2P +ACCE AO2' +IC AP O3 NP NO5' 1.4863 65.28 -169.00 98.59 1.5977 +IC AC5' AO5' AP O3 1.4232 127.31 -165.10 103.27 1.4863 +IC AC5' AO5' AP AO2 1.4232 127.31 73.33 111.48 1.4836 +IC AH5S AC5' AC4' AC3' 0.9935 120.00 -58.20 111.58 1.6942 +IC AP O3 NP NO1 1.4863 65.28 78.51 108.97 1.4756 +IC AP O3 NP NO2 1.4863 65.28 -54.29 112.88 1.4636 +IC AP AO5' AC5' AC4' 1.5901 127.31 121.29 111.63 1.5491 +IC AO1 AP AO5' AC5' 1.5901 127.31 121.29 127.31 1.4232 +IC AO5' AC5' AC4' AC3' 1.4232 111.63 -58.20 111.58 1.6942 +IC AC5' AC4' AC3' AO3' 1.5491 111.58 128.42 114.19 1.4337 +IC AH3T AO3' AC3' AC4' 0.9671 98.77 147.40 114.19 1.6942 +IC AO4' AC3' *AC4 AC5' 1.8868 112.95 -118.10 111.58 1.5491 +IC AC2' AC4' *AC3' AO3' 1.5097 93.22 -117.72 114.19 1.4337 +IC AC4' AC3' AC2' AC1' 1.6942 93.22 -12.93 117.82 1.5415 +IC AC3' AC2' AC1' AN9 1.5097 117.82 135.56 115.01 1.4847 +IC AO4' AC1' AN9 AC4 1.3646 95.44 -90.72 125.96 1.4013 +IC AC1' AC4 *AN9 AC8 1.4847 125.96 -176.52 105.34 1.3777 +IC AC4 AN9 AC8 AN7 1.4013 105.34 -0.07 114.01 1.3282 +IC AC8 AN9 AC4 AC5 1.3777 105.34 0.11 105.06 1.3782 +IC AC8 AN7 AC5 AC6 1.3282 103.21 -179.92 130.78 1.4146 +IC AN7 AC5 AC6 AN1 1.3814 130.78 -179.94 117.85 1.3482 +IC AC5 AC6 AN1 AC2 1.4146 117.85 -0.14 118.87 1.3300 +IC AN9 AC5 *AC4 AN3 1.4013 105.06 -179.67 126.14 1.3648 +IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419 +IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912 +IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 +IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419 +IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912 +IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 +IC AN9 AN7 *AC8 AH8 1.3777 114.01 -179.37 126.34 1.0962 +IC AN1 AN3 *AC2 AH2 1.3300 129.42 179.97 114.82 1.0928 +IC AC1' AC3' *AC2 AO2' 1.5415 117.82 -145.06 114.13 1.4294 +IC AH2' AO2' AC2' AC3' 2.0386 31.12 -93.63 114.13 1.5097 +!IC AH2T AO2' AC2' AC3' 0.9953 99.36 -93.63 114.13 1.5097 +IC AO4' AC2' *AC1' AH1' 1.3646 120.77 -114.99 109.65 1.1105 +IC AC1' AC3' *AC2 AH2' 1.5415 117.82 108.23 86.44 1.0999 +IC AC2' AC4' *AC3' AH3' 1.5097 93.22 117.28 111.94 1.1110 +IC AC3' AO4' *AC4 AH4' 1.6942 112.95 -140.26 57.99 1.0000 +IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 +IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 +IC NC5' NO5' NP NO2 1.4451 128.40 -49.72 108.83 1.4636 +IC NH5S NC5' NO5' NP 1.1110 109.50 115.00 128.40 1.5977 +IC NH5' NC5' NO5' NP 1.1110 109.50 -115.00 128.40 1.5977 +IC NP NO5' NC5' NC4' 1.5977 128.40 0.00 110.10 1.5160 +IC NO5' NC5' NC4' NC3' 1.4451 110.10 0.00 108.50 1.5160 +IC NC5' NC4' NC3' NC2' 1.5160 108.50 0.00 111.00 1.5160 +IC NC4' NC3' NC2' NC1' 1.5160 111.00 0.00 105.50 1.5270 +IC NC3' NC2' NC1' NO4' 1.5160 105.50 0.00 105.00 1.4100 +IC NC2' NC1' NO4' NC4' 1.5270 105.00 0.00 117.86 1.4712 +IC NO2' NC2' NC1' NO4' 1.4200 110.10 180.00 105.00 1.4100 +IC NH2T NO2' NC2' NC1' 0.9600 106.00 180.00 110.10 1.5270 +IC NO4' NC2' *NC1' NH1' 1.4100 105.00 -115.00 110.10 1.1110 +IC NC1' NC3' *NC2 NH2' 1.5270 105.50 115.00 110.10 1.1110 +IC NC2' NC4' *NC3 NH3' 1.5160 111.00 115.00 110.10 1.1110 +IC NC3' NO4' *NC4 NH4' 1.5160 100.64 -115.00 107.24 1.1110 +IC NC4' NO5' *NC5 NH5' 1.5160 110.10 -115.00 109.50 1.1110 +IC NC4' NO5' *NC5 NH5S 1.5160 110.10 115.00 109.50 1.1110 +IC NC3' NC2' NC1' NN1 1.5160 105.50 0.00 113.70 1.4800 +IC NO3' NC3' NC2' NC1' 1.4200 110.10 180.00 105.50 1.5270 +IC NH3T NO3' NC3' NC2' 0.9600 106.00 180.00 110.10 1.5160 +IC NC2' NC1' NN1 NC2 1.5270 113.70 0.00 121.70 1.3150 +IC NC1' NN1 NC2 NC3 1.4800 121.70 0.00 122.00 1.3500 +IC NN1 NC2 NC3 NC4 1.3150 122.00 0.00 118.00 1.3600 +IC NC2 NC3 NC4 NC5 1.3500 118.00 0.00 118.00 1.3600 +IC NC3 NC4 NC5 NC6 1.3600 118.00 0.00 118.00 1.3500 +IC NC4 NC5 NC6 NN1 1.3600 118.00 0.00 124.51 1.2199 +IC NC5 NC6 NN1 NC2 1.3500 124.51 0.00 119.49 1.3150 +IC NN1 NC2 NC3 NC7 1.3150 122.00 0.00 131.80 1.4800 +IC NC2 NC3 NC7 NO7 1.3500 131.80 0.00 118.50 1.2300 +IC NC2 NC3 NC7 NN7 1.3500 131.80 0.00 113.00 1.3600 +IC NO7 NC7 NN7 NH71 1.2300 0.00 180.00 120.00 1.0000 +IC NO7 NC7 NN7 NH72 1.2300 0.00 0.00 120.00 1.0000 +IC NC2 NC3 NC4 NH4 1.3500 118.00 0.00 121.00 1.0900 +IC NC3 NC4 NC5 NH5 1.3600 118.00 0.00 119.00 1.0900 +IC NC4 NC5 NC6 NH6 1.3600 118.00 0.00 120.50 1.0900 +IC NC6 NN1 NC2 NH2 1.2199 119.49 0.00 117.50 1.0900 +IC AC3' AC2' AO2' AP2 0.0000 000.00 180.00 000.00 0.0000 +IC AC2' AO2' AP2 AO2T 0.0000 000.00 -39.52 000.00 0.0000 +IC AO2T AO2' *AP2 AO1P 0.0000 000.00 -115.82 000.00 0.0000 +IC AO2T AO2' *AP2 AO2P 0.0000 000.00 115.90 000.00 0.0000 +IC AH2T AO2T AP2 AO2' 0.0000 000.00 180.00 000.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI NDPH -3.00 ! C21H27N7O17P3 reduced nicotinamide adenine dinucleotide + ! NADPH, VARNAI/adm jr. + ! from RESI NADH and 3PHO + ! checked for consistency with new NA params, adm jr., 9/98 + ! note that differences with respect to published results exist + ! due to new NA params + +GROUP +ATOM AC4' CG3C51 0.11 ! AH61 AH62 +ATOM AH4' HGA1 0.09 ! \ / +ATOM AO4' OG3C51 -0.40 ! AN6 +ATOM AC1' CG3C51 0.11 ! | +ATOM AH1' HGA1 0.09 ! AC6 +GROUP ! // \ +ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\ +ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8 +ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/ +ATOM AH8 HGR52 0.12 ! / \\ / \ +ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \ + ! \ +ATOM AN1 NG2R62 -0.74 ! \ +ATOM AC2 CG2R64 0.50 ! \ +ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \ +ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \ +ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' +ATOM AC6 CG2R64 0.46 ! \ | | | \ / \ + ! \ NO2 AO2 AH5' AC3'-AC2' AH1' +ATOM AN6 NG2S3 -0.77 ! \ / \ / \ +ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2' +ATOM AH62 HGP4 0.38 ! \ | | +GROUP ! \ AH3T AO1P=AP2==AO2P (-) +ATOM AC2' CG3C51 0.01 ! \ | NH71 +ATOM AH2' HGA1 0.09 ! \ AH2T-AO2T / +ATOM AO2' OG303 -0.62 ! \ NH72-NN7 NH4 NH42 +ATOM AP2 PG1 1.50 ! \ \ \ / +ATOM AO1P OG2P1 -0.82 ! \ NC7 NC4 +ATOM AO2P OG2P1 -0.82 ! \ / \ / \ +ATOM AO2T OG311 -0.67 ! \ NO7 NC3 NC5-NH5 +ATOM AH2T HGP1 0.33 ! \ || || +GROUP ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 +ATOM AC3' CG3C51 0.14 ! \ | \ / \ \ / +ATOM AH3' HGA1 0.09 ! NC5'--NC4' NC1'---------NN1 +ATOM AO3' OG311 -0.65 ! | \ / \ +ATOM AH3T HGP1 0.42 ! NH5' NC3'-NC2'NH1' +GROUP ! / \ / \ +ATOM AC5' CG321 -0.08 ! NO3' NH3'NO2'NH2' +ATOM AH5' HGA2 0.09 ! | | +ATOM AH5S HGA2 0.09 ! NH3T NH2T +ATOM AP PG1 1.50 +ATOM AO1 OG2P1 -0.82 +ATOM AO2 OG2P1 -0.82 +ATOM AO5' OG303 -0.62 +ATOM O3 OG304 -0.68 +ATOM NP PG1 1.50 +ATOM NO1 OG2P1 -0.82 +ATOM NO2 OG2P1 -0.82 +ATOM NO5' OG303 -0.62 +ATOM NC5' CG321 -0.08 +ATOM NH5S HGA2 0.09 +ATOM NH5' HGA2 0.09 +GROUP +ATOM NC2' CG3C51 0.14 +ATOM NH2' HGA1 0.09 +ATOM NO2' OG311 -0.65 +ATOM NH2T HGP1 0.42 +GROUP +ATOM NC3' CG3C51 0.14 +ATOM NH3' HGA1 0.09 +ATOM NO3' OG311 -0.65 +ATOM NH3T HGP1 0.42 +GROUP +ATOM NC1' CG3C51 0.11 +ATOM NH1' HGA1 0.09 +ATOM NC4' CG3C51 0.11 +ATOM NH4' HGA1 0.09 +ATOM NO4' OG3C51 -0.40 +GROUP +ATOM NN1 NG301 -0.27 !N2 +ATOM NC6 CG2D1O -0.06 !C3 +ATOM NH6 HGA4 0.17 !H4 +ATOM NC5 CG2D1 -0.18 !C5 +ATOM NH5 HGA4 0.14 !H6 +ATOM NC4 CG321 -0.28 !C7 +ATOM NH4 HGA2 0.09 !H8 +ATOM NH42 HGA2 0.09 !H17 +ATOM NC3 CG2DC1 0.36 !C9 +ATOM NC2 CG2D1O -0.10 !C10 +ATOM NH2 HGA4 0.14 !H11 +ATOM NC7 CG2O1 0.55 !C12 +ATOM NO7 OG2D1 -0.51 !O13 +ATOM NN7 NG2S2 -0.72 !N14 +ATOM NH71 HGP1 0.26 !H15 ! trans to amide O +ATOM NH72 HGP1 0.32 !H16 ! cis to amide O +BOND AN1 AC2 AN3 AC4 AC5 AC6 +BOND AC6 AN6 AC5 AN7 AC8 AN9 +BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 +DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 +BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' +BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AP2 AC2' AH2' +BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' +BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 +BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 +BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' +BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' +BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' +BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 +BOND NC3 NC4 NC4 NC5 NC6 NN1 +BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 +BOND NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6 +BOND AP2 AO1P AP2 AO2P AP2 AO2T AO2T AH2T +DOUBLE NC2 NC3 NC5 NC6 +IMPR AC6 AC5 AN1 AN6 +IMPR AN6 AH62 AH61 AC6 +IMPR NC6 NC5 NN1 NH6 +IMPR NC2 NC3 NN1 NH2 +IMPR NC7 NC3 NN7 NO7 +DONO AH61 AN6 +DONO AH62 AN6 +DONO AH3T AO3' +ACCE AN1 +ACCE AN3 +ACCE AN7 +ACCE AO4' +ACCE AO3' +ACCE AO5' +ACCE AO1 AP +ACCE AO2 AP +ACCE O3 +ACCE NO1 NP +ACCE NO2 NP +ACCE NO5' +ACCE NO4' +ACCE NO3' +ACCE NO2' +ACCE NO7 +DONO NH2T NO2' +DONO NH3T NO3' +DONO NH71 NN7 +DONO NH72 NN7 +DONO AH2T AO2T +ACCE AO2T +ACCE AO1P +ACCE AO2P +ACCE AO2' +! IC table was beyond repair ==> replaced (kevo) +IC AP O3 NP NO5' 1.5954 101.60 146.76 97.71 1.6612 +IC AP O3 NP NO1 1.5954 101.60 37.78 120.83 1.5331 +IC AP O3 NP NO2 1.5954 101.60 -103.74 108.35 1.5264 +IC NP O3 AP AO5' 1.6061 101.60 164.74 96.46 1.6655 +IC O3 AO5' *AP AO1 1.5954 96.46 -112.08 103.67 1.5327 +IC O3 AO5' *AP AO2 1.5954 96.46 120.37 104.32 1.5300 +IC O3 AP AO5' AC5' 1.5954 96.46 -55.54 115.61 1.4409 +IC AP AO5' AC5' AC4' 1.6655 115.61 -176.43 112.56 1.5479 +IC AC4' AO5' *AC5' AH5' 1.5479 112.56 120.22 110.27 1.1161 +IC AC4' AO5' *AC5' AH5S 1.5479 112.56 -120.20 110.70 1.1158 +IC AO5' AC5' AC4' AC3' 1.4409 112.56 51.86 114.73 1.5409 +IC AC5' AC4' AC3' AO3' 1.5479 114.73 138.72 111.81 1.4297 +IC AH3T AO3' AC3' AC4' 0.9769 98.08 131.19 111.81 1.5409 +IC AO4' AC3' *AC4' AC5' 1.4383 107.54 -123.87 114.73 1.5479 +IC AC2' AC4' *AC3' AO3' 1.5457 105.32 -117.01 111.81 1.4297 +IC AC4' AC3' AC2' AC1' 1.5409 105.32 -20.11 102.83 1.5465 +IC AC3' AC2' AC1' AN9 1.5457 102.83 133.28 112.16 1.4587 +IC AO4' AC1' AN9 AC4 1.4312 106.95 -116.73 127.46 1.3677 +IC AC1' AC4 *AN9 AC8 1.4587 127.46 -179.84 106.79 1.3782 +IC AC4 AN9 AC8 AN7 1.3677 106.79 0.68 113.34 1.3348 +IC AC8 AN9 AC4 AC5 1.3782 106.79 -0.37 105.46 1.3976 +IC AC8 AN7 AC5 AC6 1.3348 103.19 179.17 132.19 1.4074 +IC AN7 AC5 AC6 AN1 1.3939 132.19 -179.58 119.12 1.3630 +IC AC5 AC6 AN1 AC2 1.4074 119.12 -0.76 119.15 1.3635 +IC AN9 AC5 *AC4 AN3 1.3677 105.46 179.47 125.74 1.3491 +IC AC5 AN1 *AC6 AN6 1.4074 119.12 -178.70 117.19 1.3459 +IC AN1 AC6 AN6 AH61 1.3630 117.19 175.38 119.41 0.9983 +IC AH61 AC6 *AN6 AH62 0.9983 119.41 -173.82 118.04 0.9911 +IC AN9 AN7 *AC8 AH8 1.3782 113.34 -179.89 124.72 1.0924 +IC AN1 AN3 *AC2 AH2 1.3635 125.66 -177.12 116.89 1.0924 +IC AO4' AC2' *AC1' AH1' 1.4312 109.65 -115.54 110.14 1.1011 +IC AC1' AC3' *AC2' AH2' 1.5465 102.83 118.17 107.40 1.1056 +IC AC2' AC4' *AC3' AH3' 1.5457 105.32 120.87 111.10 1.0996 +IC AC3' AO4' *AC4' AH4' 1.5409 107.54 -117.93 106.34 1.1019 +IC NC5' NO5' NP NO2 1.4347 124.65 -95.76 105.77 1.5264 +IC NP NO5' NC5' NC4' 1.6612 124.65 -102.77 115.34 1.5645 +IC NO5' NC5' NC4' NC3' 1.4347 115.34 72.35 114.08 1.5406 +IC NC5' NC4' NC3' NC2' 1.5645 114.08 -96.03 100.78 1.5383 +IC NC4' NC3' NC2' NC1' 1.5406 100.78 -41.51 100.30 1.5383 +IC NC3' NC2' NC1' NO4' 1.5383 100.30 39.58 104.62 1.4444 +IC NO2' NC2' NC1' NO4' 1.4360 117.19 163.91 104.62 1.4444 +IC NH2T NO2' NC2' NC1' 0.9842 100.86 159.27 117.19 1.5383 +IC NO4' NC2' *NC1' NH1' 1.4444 104.62 -113.82 109.33 1.1012 +IC NC1' NC3' *NC2 NH2' 2.4561 9.02 118.36 26.48 3.8155 +IC NC2' NC4' *NC3 NH3' 4.7358 22.19 -3.45 17.84 6.8914 +IC NC3' NO4' *NC4 NH4' 6.4975 19.19 -28.86 1.80 7.1052 +IC NC4' NO5' *NC5 NH5' 5.2257 29.02 -4.03 10.68 6.4109 +IC NC4' NO5' *NC5 NH5S 5.2257 29.02 51.20 19.04 5.7156 +IC NC3' NC2' NC1' NN1 1.5383 100.30 157.86 113.54 1.4868 +IC NO3' NC3' NC2' NC1' 1.4402 112.92 77.43 100.30 1.5383 +IC NH3T NO3' NC3' NC2' 0.9765 102.62 77.94 112.92 1.5383 +IC NC2' NC1' NN1 NC2 1.5383 113.54 116.11 119.27 1.3589 +IC NC1' NN1 NC2 NC3 1.4868 119.27 179.46 123.90 1.3767 +IC NN1 NC2 NC3 NC4 1.3589 123.90 5.63 118.97 1.5415 +IC NC2 NC3 NC4 NC5 1.3767 118.97 -6.62 111.44 1.5185 +IC NC3 NC4 NC5 NC6 1.5415 111.44 4.92 122.41 1.3553 +IC NN1 NC2 NC3 NC7 1.3589 123.90 -157.15 117.98 1.5220 +IC NC2 NC3 NC7 NO7 1.3767 117.98 -162.23 120.57 1.2364 +IC NC2 NC3 NC7 NN7 1.3767 117.98 18.92 119.12 1.3682 +IC NO7 NC7 NN7 NH71 1.2364 120.30 -176.87 120.26 0.9992 +IC NO7 NC7 NN7 NH72 1.2364 120.30 1.04 117.08 0.9956 +IC NC2 NC3 NC4 NH4 1.3767 118.97 -136.44 113.82 1.1070 +IC NC2 NC3 NC4 NH42 1.3767 118.97 108.13 105.93 1.1113 +IC NC3 NC4 NC5 NH5 1.5415 111.44 -151.27 117.50 1.0907 +IC NC4 NC5 NC6 NH6 1.5185 122.41 178.77 119.10 1.0963 +IC NC6 NN1 NC2 NH2 1.3587 120.94 176.28 116.55 1.0900 +IC AC1' AC3' *AC2' AO2' 1.5465 102.83 -119.62 111.15 1.4465 +IC AC3' AC2' AO2' AP2 1.5457 111.15 -174.33 121.36 1.5853 +IC AC2' AO2' AP2 AO2T 1.4465 121.36 -92.28 103.37 1.5606 +IC AO2T AO2' *AP2 AO1P 1.5606 103.37 -113.56 111.24 1.4737 +IC AO2T AO2' *AP2 AO2P 1.5606 103.37 109.47 111.16 1.4708 +IC AO2' AP2 AO2T AH2T 1.5853 103.37 81.16 108.83 0.9674 +PATCH FIRST NONE LAST NONE + +!toppar_amines.str + +RESI AMM1 0.00 ! NH3 Ammonia +GROUP +ATOM N1 NG331 -1.125 +ATOM H11 HGPAM3 0.375 +ATOM H12 HGPAM3 0.375 +ATOM H13 HGPAM3 0.375 +BOND N1 H11 N1 H12 N1 H13 +IC H11 H12 *N1 H13 0.0 0.0 120. 0.0 0.0 +IC H13 H11 *N1 H12 0.0 0.0 120. 0.0 0.0 !redundant definition needed to enable seeding. + +RESI MAM1 0.00 ! CH5N methylamine +GROUP +ATOM N1 NG321 -0.99 +ATOM C1 CG3AM2 -0.06 ! HC1 HN1 +ATOM HN1 HGPAM2 0.39 ! \ / +ATOM HN2 HGPAM2 0.39 ! HC2-C1---N1 +ATOM HC1 HGAAM2 0.09 ! / \ +ATOM HC2 HGAAM2 0.09 ! HC3 HN2 +ATOM HC3 HGAAM2 0.09 +BOND N1 C1 N1 HN1 N1 HN2 +BOND C1 HC1 C1 HC2 C1 HC3 +IC N1 HC1 *C1 HC2 0.00 0.00 120.0 0.0 0.0 +IC N1 HC1 *C1 HC3 0.00 0.00 -120.0 0.0 0.0 +IC HC1 C1 N1 HN1 0.00 0.00 180.0 0.0 0.0 +IC C1 HN1 *N1 HN2 0.00 0.00 120.0 0.0 0.0 + +RESI DMAM 0.00 ! C2H7N dimethylamine +GROUP +ATOM N1 NG311 -0.82 +ATOM HN1 HGPAM1 0.40 +ATOM C1 CG3AM1 -0.06 ! H11 HN1 +ATOM C2 CG3AM1 -0.06 ! \ / +ATOM H11 HGAAM1 0.09 ! H12-C1---N1 +ATOM H12 HGAAM1 0.09 ! / \ +ATOM H13 HGAAM1 0.09 ! H13 C2-H23 +ATOM H21 HGAAM1 0.09 ! / \ +ATOM H22 HGAAM1 0.09 ! H21 H22 +ATOM H23 HGAAM1 0.09 +BOND N1 HN1 N1 C1 N1 C2 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +IC C1 N1 C2 H21 0.00 0.00 180.0 0.0 0.0 +IC N1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 +IC N1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 +IC C1 C2 *N1 HN1 0.00 0.00 120.0 0.0 0.0 +IC C2 N1 C1 H11 0.00 0.00 180.0 0.0 0.0 +IC N1 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 +IC N1 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 + +RESI TMAM 0.00 ! C3H9N trimethylamine, adm jr. +GROUP ! H31 H32 +ATOM N1 NG301 -0.63 ! \ / +ATOM C1 CG3AM0 -0.06 ! H11 C3-H33 +ATOM C2 CG3AM0 -0.06 ! \ / +ATOM C3 CG3AM0 -0.06 ! H12-C1---N1 +ATOM H11 HGAAM0 0.09 ! / \ +ATOM H12 HGAAM0 0.09 ! H13 C2-H23 +ATOM H13 HGAAM0 0.09 ! / \ +ATOM H21 HGAAM0 0.09 ! H21 H22 +ATOM H22 HGAAM0 0.09 +ATOM H23 HGAAM0 0.09 +ATOM H31 HGAAM0 0.09 +ATOM H32 HGAAM0 0.09 +ATOM H33 HGAAM0 0.09 +BOND N1 C1 N1 C2 N1 C3 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +IC C1 C2 *N1 C3 0.00 0.00 120.0 0.0 0.0 +IC C2 N1 C1 H11 0.00 0.00 180.0 0.0 0.0 +IC N1 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 +IC N1 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 +IC C1 N1 C2 H21 0.00 0.00 180.0 0.0 0.0 +IC N1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 +IC N1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 +IC C1 N1 C3 H31 0.00 0.00 180.0 0.0 0.0 +IC N1 H31 *C3 H32 0.00 0.00 120.0 0.0 0.0 +IC N1 H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0 + +!toppar_prot_na_all.str +RESI PPH1 -1.00 ! C6H6O4P phenol phosphate residue +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 ! CD1--CE1 +ATOM HD1 HGR61 0.115 ! // \\ +GROUP ! HG--CG CZ--OH O2-H2 +ATOM CD2 CG2R61 -0.115 ! \ __ / \ / +ATOM HD2 HGR61 0.115 ! CD2--CE2 P1 (-) +GROUP ! | | // \\ +ATOM CE1 CG2R61 -0.21 ! HD2 HE2 O4 O3 +ATOM HE1 HGR61 0.21 +GROUP +ATOM CE2 CG2R61 -0.21 +ATOM HE2 HGR61 0.21 +GROUP +ATOM CZ CG2R61 -0.16 +ATOM OH OG303 -0.36 +ATOM P1 PG1 1.40 +ATOM O2 OG311 -0.75 +ATOM H2 HGP1 0.39 +ATOM O3 OG2P1 -0.76 +ATOM O4 OG2P1 -0.76 + +BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 +BOND CE1 CZ CE2 CZ CZ OH +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 +BOND P1 OH P1 O2 P1 O3 P1 O4 +BOND O2 H2 + +! IC table +IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750 +IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750 +IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750 +IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800 +IC CE2 CE1 *CZ OH 1.3750 120.00 180.00 120.00 1.3800 +IC CE1 CZ OH P1 1.3750 120.00 90.00 120.00 1.6100 +IC CZ OH P1 O2 1.3800 120.00 300.00 108.00 1.5800 +IC O2 OH *P1 O3 1.5800 108.00 120.00 103.00 1.4800 +IC O2 OH *P1 O4 1.5800 108.00 -120.00 103.00 1.4800 +IC OH P1 O2 H2 1.6100 108.00 180.00 115.00 0.9600 + +RESI BMPH -1.00 ! C7H8O3P Benzylphosphonate +GROUP +ATOM CG CG2R61 -0.115 ! HD1 HE1 +ATOM HG HGR61 0.115 ! | | +GROUP ! CD1--CE1 HH1 O2-H2 +ATOM CD1 CG2R61 -0.115 ! // \\ \ / +ATOM HD1 HGR61 0.115 ! HG--CG CZ---CH---P1 (-) +GROUP ! \ __ / / //\\ +ATOM CD2 CG2R61 -0.115 ! CD2--CE2 HH2 O4 O3 +ATOM HD2 HGR61 0.115 ! | | +GROUP ! HD2 HE2 +ATOM CE1 CG2R61 -0.21 +ATOM HE1 HGR61 0.24 +ATOM CE2 CG2R61 -0.21 +ATOM HE2 HGR61 0.24 +ATOM CZ CG2R61 -0.44 +ATOM CH CG321 -0.18 +ATOM HH1 HGA2 0.09 +ATOM HH2 HGA2 0.09 +ATOM P1 PG1 1.53 +ATOM O2 OG311 -0.79 +ATOM H2 HGP1 0.36 +ATOM O3 OG2P1 -0.86 +ATOM O4 OG2P1 -0.86 + ! NA ATOM TYPE +BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 +BOND CE1 CZ CE2 CZ CZ CH +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 +BOND CH HH1 CH HH2 CH P1 P1 O2 P1 O3 +BOND P1 O4 O2 H2 +! IC table +IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750 +IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750 +IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750 +IC CE2 CE1 *CZ CH 1.3750 120.00 180.00 122.30 1.4900 +IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800 +IC CE1 CZ CH P1 1.3750 122.30 270.00 111.00 1.8800 +IC P1 CZ *CH HH1 1.8800 111.00 120.00 107.50 1.1110 +IC HH1 CZ *CH HH2 1.1110 107.50 -120.00 107.50 1.1110 +IC CZ CH P1 O2 1.4900 111.00 180.00 93.00 1.5800 +IC O2 CH *P1 O3 1.5800 93.00 120.00 103.00 1.4800 +IC O2 CH *P1 O4 1.5800 93.00 -120.00 103.00 1.4800 +IC CH P1 O2 H2 1.8800 93.00 120.00 115.00 0.9600 + +RESI BMPD -2.00 ! C7H7O3P Benzylphosphonate dianionic +GROUP +ATOM CG CG2R61 -0.115 ! HD1 HE1 +ATOM HG HGR61 0.115 ! | | +GROUP ! CD1--CE1 HH1 O2 +ATOM CD1 CG2R61 -0.115 ! // \\ \ / +ATOM HD1 HGR61 0.115 ! HG--CG CZ---CH---P1 (-2) +GROUP ! \ __ / / //\\ +ATOM CD2 CG2R61 -0.115 ! CD2--CE2 HH2 O4 O3 +ATOM HD2 HGR61 0.115 ! | | +GROUP HD2 HE2 +ATOM CE1 CG2R61 -0.24 +ATOM HE1 HGR61 0.26 +ATOM CE2 CG2R61 -0.24 +ATOM HE2 HGR61 0.26 +ATOM CZ CG2R61 -0.45 +ATOM CH CG321 -0.28 +ATOM HH1 HGA2 0.09 +ATOM HH2 HGA2 0.09 +ATOM P1 PG2 1.90 +ATOM O2 OG2P1 -1.13 +ATOM O3 OG2P1 -1.13 +ATOM O4 OG2P1 -1.13 +BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 +BOND CE1 CZ CE2 CZ CZ CH +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 +BOND CH HH1 CH HH2 CH P1 P1 O2 P1 O3 +BOND P1 O4 +! IC table + +IC CE1 CZ CH P1 0.0000 000.00 90.00 000.00 0.0000 +IC CZ CH P1 O2 0.0000 000.00 180.00 000.00 0.0000 +IC O2 CH *P1 O3 0.0000 000.00 -115.82 000.00 0.0000 +IC O2 CH *P1 O3 0.0000 000.00 -115.82 000.00 0.0000 +IC O2 CH *P1 O4 0.0000 000.00 115.90 000.00 0.0000 +IC CD1 CE1 CZ CH 0.0000 000.00 180.00 000.00 0.0000 +IC HD1 CD1 CG CD2 0.0000 000.00 180.00 000.00 0.0000 +IC CG CD1 CE1 CZ 0.0000 000.00 0.00 000.00 0.0000 +IC HG CG CD1 CE1 0.0000 000.00 180.00 000.00 0.0000 +IC CD2 CG CD1 CE1 0.0000 000.00 0.00 000.00 0.0000 +IC HD2 CD2 CG HG 0.0000 000.00 0.00 000.00 0.0000 +IC CE2 CD2 CG CD1 0.0000 000.00 0.00 000.00 0.0000 +IC HH1 CH P1 O3 0.0000 000.00 180.00 000.00 0.0000 +IC HH2 CH P1 O3 0.0000 000.00 0.00 000.00 0.0000 +IC HE1 CE1 CD1 HD1 0.0000 000.00 0.00 000.00 0.0000 +IC HE2 CE2 CD2 HD2 0.0000 000.00 0.00 000.00 0.0000 + +RESI BDFP -1.00 ! C7H6F2O3P Difuorobenzylphosphonate +GROUP +ATOM CG CG2R61 -0.115 ! HD1 HE1 +ATOM HG HGR61 0.115 ! | | +GROUP CD1--CE1 F1 O2-H2 +ATOM CD1 CG2R61 -0.115 ! // \\ \ / +ATOM HD1 HGR61 0.115 ! HG--CG CZ---CF---P1 (-) +GROUP \ __ / / //\\ +ATOM CD2 CG2R61 -0.115 ! CD2--CE2 F2 O4 O3 +ATOM HD2 HGR61 0.115 ! | | +GROUP HD2 HE2 +ATOM CE1 CG2R61 -0.21 +ATOM HE1 HGR61 0.24 +ATOM CE2 CG2R61 -0.21 +ATOM HE2 HGR61 0.24 +ATOM CZ CG2R61 -0.40 +ATOM CF CG312 0.21 +ATOM F1 FGA2 -0.17 +ATOM F2 FGA2 -0.17 +ATOM P1 PG1 1.43 +ATOM O2 OG311 -0.72 +ATOM H2 HGP1 0.36 +ATOM O3 OG2P1 -0.80 +ATOM O4 OG2P1 -0.80 + +BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 +BOND CE1 CZ CE2 CZ CZ CF +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 +BOND CF F1 CF F2 CF P1 P1 O2 P1 O3 +BOND P1 O4 O2 H2 +! IC table +IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750 +IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750 +IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750 +IC CE2 CE1 *CZ CF 1.3750 120.00 180.00 120.00 1.4500 +IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800 +IC CE1 CZ CF P1 1.3750 120.00 270.00 115.00 1.8800 +IC P1 CZ *CF F1 1.8800 115.00 120.00 118.00 1.3530 +IC F1 CZ *CF F2 1.3530 118.00 -120.00 118.00 1.3530 +IC CZ CF P1 O2 1.4500 115.00 180.00 86.00 1.5800 +IC O2 CF *P1 O3 1.5800 86.00 120.00 95.00 1.4800 +IC O2 CF *P1 O4 1.5800 86.00 -120.00 95.00 1.4800 +IC CF P1 O2 H2 1.8800 86.00 180.00 115.00 0.9600 + +RESI BDFD -2.00 ! C7H5F2O3P Difuorobenzylphosphonate dianionic, chris +GROUP +ATOM CG CG2R61 -0.115 ! HD1 HE1 +ATOM HG HGR61 0.115 ! | | +GROUP CD1--CE1 F1 O2 +ATOM CD1 CG2R61 -0.115 ! // \\ \ / +ATOM HD1 HGR61 0.115 ! HG--CG CZ---CF---P1 (-2) +GROUP \ __ / / //\\ +ATOM CD2 CG2R61 -0.115 ! CD2--CE2 F2 O4 O3 +ATOM HD2 HGR61 0.115 ! | | +GROUP HD2 HE2 +ATOM CE1 CG2R61 -0.24 +ATOM HE1 HGR61 0.26 +ATOM CE2 CG2R61 -0.24 +ATOM HE2 HGR61 0.26 +ATOM CZ CG2R61 -0.36 +ATOM CF CG312 0.24 +ATOM F1 FGA2 -0.28 +ATOM F2 FGA2 -0.28 +ATOM P1 PG2 2.00 +ATOM O2 OG2P1 -1.12 +ATOM O3 OG2P1 -1.12 +ATOM O4 OG2P1 -1.12 + +BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 +BOND CE1 CZ CE2 CZ CZ CF +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 +BOND CF F1 CF F2 CF P1 P1 O2 P1 O3 +BOND P1 O4 + +! IC table +IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750 +IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750 +IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750 +IC CE2 CE1 *CZ CF 1.3750 120.00 180.00 120.00 1.4500 +IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800 +IC CE1 CZ CF P1 1.3750 120.00 90.00 115.00 1.8800 +IC P1 CZ *CF F1 1.8800 115.00 120.00 118.00 1.3530 +IC F1 CZ *CF F2 1.3530 118.00 -120.00 118.00 1.3530 +IC CZ CF P1 O2 1.4500 115.00 180.00 95.00 1.4800 +IC O2 CF *P1 O3 1.4800 95.00 120.00 95.00 1.4800 +IC O2 CF *P1 O4 1.4800 95.00 -120.00 95.00 1.4800 + +RESI EP_2 -2.00 ! C2H5O4P Ethylphosphate, dianionic +!test CT3-CT2-ON2-P dihedral without complications from phosphate proton +GROUP ! H21 +ATOM P1 PG2 1.10 ! | +ATOM O1 OG303 -0.40 ! H23--C2--H22 +ATOM O2 OG2P1 -0.90 ! | +ATOM O3 OG2P1 -0.90 ! H11--C1--H12 +ATOM O4 OG2P1 -0.90 ! | +GROUP ! O1 +ATOM C1 CG321 -0.18 ! | +ATOM H11 HGA2 0.09 ! (-) O4==P1==O3 (-) +ATOM H12 HGA2 0.09 ! || +GROUP ! O2 +ATOM C2 CG331 -0.27 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 + +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 +BOND C1 H11 C1 H12 C1 C2 +BOND C2 H21 C2 H22 C2 H23 + +IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000 +IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 +IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 +IC O2 P1 O1 C1 0.0000 0.00 180.00 0.00 0.0000 +IC P1 O1 C1 C2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 + +RESI IP_2 -2.00 ! C3H7O4P isopropylphosphate, dianionic +!test CT3-CT1-ON2-P dihedral without complications from phosphate proton +GROUP ! H21 +ATOM P1 PG2 1.10 ! | +ATOM O1 OG303 -0.40 ! H23--C2--H22 H31 +ATOM O2 OG2P1 -0.90 ! | / +ATOM O3 OG2P1 -0.90 ! H11--C1----C3--H32 +ATOM O4 OG2P1 -0.90 ! | \ +GROUP ! O1 H33 +ATOM C1 CG311 -0.09 ! | +ATOM H11 HGA1 0.09 ! (-) O4==P1==O3 (-) +! || +GROUP ! O2 +ATOM C2 CG331 -0.27 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 +GROUP +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 +BOND C1 H11 C1 C2 C1 C3 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 + +IC C1 O1 P1 O2 0.0000 0.00 60.00 0.00 0.0000 +IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 +IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 +IC O2 P1 O1 C1 0.0000 0.00 60.00 0.00 0.0000 +IC P1 O1 C1 C2 0.0000 0.00 220.00 0.00 0.0000 +IC C2 O1 *C1 C3 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 O1 *C1 H11 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 C1 C2 H21 0.0000 0.00 -60.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 C1 C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC H31 C1 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC H31 C1 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 + +RESI SAH 0.00 ! C14H20N6O5S S-adenosyl-homocysteine +GROUP +ATOM N NG3P3 -0.30 +ATOM HT1 HGP2 0.33 ! (2) HT1 +ATOM HT2 HGP2 0.33 ! | / +ATOM HT3 HGP2 0.33 !(1)--CA--N--HT2 (+) +ATOM CA CG314 0.21 ! | \ +ATOM HA HGA1 0.10 ! HA HT3 +GROUP +ATOM CB CG321 -0.18 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 ! HB1 HG1 H5' H4' O4' Adenine +GROUP ! | | | \ / \ / +ATOM CG CG321 -0.13 ! (1)--CB--CG--SD--C5'----C4' C1'-H1' +ATOM HG1 HGA2 0.09 ! | | | | | +ATOM HG2 HGA2 0.09 ! HB2 HG2 H5'' H3'-C3'--C2'-H21' +ATOM SD SG311 -0.10 ! kevo: symmetrized | | +ATOM C5' CG321 -0.13 ! H3T--O3' O2'-H2' +ATOM H5' HGA2 0.09 +ATOM H5'' HGA2 0.09 ! OT2(-) +GROUP ! / +ATOM C CG2O3 0.34 !(2)-C +ATOM OT1 OG2D2 -0.67 ! \\ +ATOM OT2 OG2D2 -0.67 ! OT1 +GROUP +ATOM C4' CG3C51 0.16 +ATOM H4' HGA1 0.09 +ATOM O4' OG3C51 -0.50 +ATOM C1' CG3C51 0.16 +ATOM H1' HGA1 0.09 +GROUP +ATOM N9 NG2R51 -0.05 +ATOM C5 CG2RC0 0.28 +ATOM N7 NG2R50 -0.71 +ATOM C8 CG2R53 0.34 +ATOM H8 HGR52 0.12 +ATOM N1 NG2R62 -0.74 +ATOM C2 CG2R64 0.50 +ATOM H2 HGR62 0.13 +ATOM N3 NG2R62 -0.75 +ATOM C4 CG2RC0 0.43 +ATOM C6 CG2R64 0.46 +ATOM N6 NG2S3 -0.77 +ATOM H61 HGP4 0.38 +ATOM H62 HGP4 0.38 +GROUP +ATOM C2' CG3C51 0.14 +ATOM H2'' HGA1 0.09 +ATOM O2' OG311 -0.65 +ATOM H2' HGP1 0.42 +GROUP +ATOM C3' CG3C51 0.14 +ATOM H3' HGA1 0.09 +ATOM O3' OG311 -0.65 +ATOM H3T HGP1 0.42 + +BOND C5' C4' C4' O4' C4' C3' O4' C1' +BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 +BOND C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 +BOND C2' C3' C2' O2' O2' H2' C3' O3' +BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' +BOND C5' H5'' C8 H8 C2 H2 +BOND N CA O3' H3T +BOND CB CA CG CB SD CG C5' SD C CA +BOND CA HA CB HB1 CB HB2 CG HG1 CG HG2 +BOND HT1 N HT2 N HT3 N OT2 C +DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 +DOUBLE C OT1 +IMPR N6 C6 H61 H62 C6 N1 C5 N6 +IMPR OT1 CA OT2 C + +IC C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta +IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 +IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 +IC C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 !puck +IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 +IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi +IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 +IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 +IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 +IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 +IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 +IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 +IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 +IC N CA CB CG 1.4863 111.52 -68.05 114.80 1.5438 +IC CA CB CG SD 1.5495 114.80 -169.85 111.97 1.8249 +IC HT1 CA *N HT2 1.0633 98.00 113.14 109.99 1.0338 +IC HT1 CA *N HT3 1.0633 98.00 -117.28 113.48 1.0305 +IC HT1 N CA CB 1.0633 98.00 -136.27 111.52 1.5495 +IC CB N *CA C 1.5495 111.52 123.39 106.34 1.5395 +IC CB N *CA HA 1.5495 111.52 -122.64 109.49 1.0806 +IC CG CA *CB HB1 1.5438 114.80 125.78 110.22 1.1112 +IC CG CA *CB HB2 1.5438 114.80 -119.31 106.97 1.1179 +IC SD CB *CG HG1 1.8249 111.97 120.25 107.22 1.1112 +IC SD CB *CG HG2 1.8249 111.97 -122.78 110.68 1.1101 +IC CB CG SD C5' 1.5438 111.97 149.65 104.32 1.8303 +IC CG SD C5' C4' 1.8249 104.32 -59.34 117.91 1.5403 +IC C4' SD *C5' H5' 1.5403 117.91 122.31 108.22 1.1127 +IC C4' SD *C5' H5'' 1.5403 117.91 -122.71 108.62 1.1118 +IC N CA C OT1 1.4863 106.34 -166.34 117.88 1.2492 +IC OT1 CA *C OT2 1.2492 117.88 -178.37 117.42 1.2654 +IC SD C5' C4' O4' 1.8303 117.91 169.12 108.69 1.4591 +IC O4' C5' *C4' C3' 1.4591 108.69 118.83 122.55 1.5499 +IC O4' C5' *C4' H4' 1.4591 108.69 -116.07 109.38 1.1099 +IC C5' C4' O4' C1' 1.5403 108.69 133.30 108.22 1.4240 +IC C4' O4' C1' N9 1.4591 108.22 -159.13 111.15 1.4614 +IC N9 O4' *C1' C2' 1.4614 111.15 124.24 102.39 1.5135 +IC N9 O4' *C1' H1' 1.4614 111.15 -119.53 107.46 1.1156 +IC C4 C1' *N9 C8 1.3837 126.86 175.00 127.05 1.3697 +IC C1' N9 C4 C5 1.4614 126.86 176.84 105.37 1.3831 +IC C5 N9 *C4 N3 1.3831 105.37 179.25 128.02 1.3472 +IC N9 C4 C5 C6 1.3837 105.37 179.94 116.97 1.4115 +IC C6 C4 *C5 N7 1.4115 116.97 179.52 110.80 1.3914 +IC N7 N9 *C8 H8 1.3073 113.91 -179.74 121.60 1.0918 +IC C4 C5 C6 N1 1.3831 116.97 -0.21 118.01 1.3524 +IC N1 C5 *C6 N6 1.3524 118.01 -179.35 123.62 1.3438 +IC N3 N1 *C2 H2 1.3403 129.44 -179.97 115.20 1.0945 +IC C5 C6 N6 H61 1.4115 123.62 179.97 117.15 0.9949 +IC C3' C1' *C2' O2' 1.5132 95.49 115.41 113.17 1.4151 +IC C3' C1' *C2' H2'' 1.5132 95.49 -116.10 112.79 1.1120 +IC C1' C2' O2' H2' 1.5135 113.17 177.31 109.89 0.9633 +IC C4' C3' O3' H3T 1.5499 116.35 167.44 110.25 0.9629 + +RESI INDO 0.00 ! C8H7N indole, adm jr., atm +GROUP +ATOM HG HGR51 0.14 ! HE3 +ATOM CG CG2R51 -0.17 ! | +ATOM CD2 CG2RC0 0.11 ! HG CE3 +ATOM CD1 CG2R51 -0.15 ! \ / \\ +ATOM HD1 HGR52 0.22 ! CG-----CD2 CZ3-HZ3 +ATOM NE1 NG2R51 -0.51 ! || || | +ATOM HE1 HGP1 0.37 ! CD1 CE2 CH2-HH2 +ATOM CE2 CG2RC0 0.24 ! / \ / \ // +ATOM CE3 CG2R61 -0.25 ! HD1 NE1 CZ2 +ATOM HE3 HGR61 0.17 ! | | +ATOM CZ2 CG2R61 -0.27 ! HE1 HZ2 +ATOM HZ2 HGR61 0.16 +ATOM CZ3 CG2R61 -0.20 +ATOM HZ3 HGR61 0.14 +ATOM CH2 CG2R61 -0.14 +ATOM HH2 HGR61 0.14 +BOND CG HG CD2 CG NE1 CD1 +BOND CZ2 CE2 +BOND CZ3 CH2 CD2 CE3 NE1 CE2 +BOND CD1 HD1 NE1 HE1 CE3 HE3 +BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2 +DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 +DONOR HE1 NE1 +IC CG CD1 NE1 CE2 1.3650 110.50 0.00 112.00 1.3700 +IC CD1 CG CD2 CE2 1.3650 106.40 0.00 108.00 1.3850 +IC CD2 CG CD1 NE1 1.4300 106.40 0.00 110.50 1.3700 +IC CE2 CG *CD2 CE3 1.3850 108.00 180.00 133.50 1.3600 +IC CE2 CD2 CE3 CZ3 1.3850 110.00 0.00 113.20 1.3750 +IC CD2 CE3 CZ3 CH2 1.3600 113.20 0.00 120.00 1.3750 +IC CE3 CZ3 CH2 CZ2 1.3750 120.00 0.00 120.00 1.3750 +IC CZ3 CD2 *CE3 HE3 1.3750 113.20 180.00 122.00 1.0800 +IC CH2 CE3 *CZ3 HZ3 1.3750 120.00 180.00 120.00 1.0800 +IC CZ2 CZ3 *CH2 HH2 1.3750 120.00 180.00 120.00 1.0800 +IC CE2 CH2 *CZ2 HZ2 1.3600 113.20 180.00 120.00 1.0800 +IC CD1 CE2 *NE1 HE1 1.3700 112.00 180.00 126.00 0.9760 +IC CG NE1 *CD1 HD1 1.3650 110.50 180.00 125.00 1.0800 +IC CD1 CD2 *CG HG 1.3650 106.40 180.00 126.40 1.0800 +PATCH FIRST NONE LAST NONE + +RESI MIND 0.00 ! C9H9N 3-methylindole, adm jr., atm +GROUP +ATOM CB CG331 -0.27 +ATOM HB1 HGA3 0.09 +ATOM HB2 HGA3 0.09 +ATOM HB3 HGA3 0.09 +GROUP +ATOM CG CG2R51 -0.03 +ATOM CD2 CG2RC0 0.11 +ATOM CD1 CG2R51 -0.15 +ATOM HD1 HGR52 0.22 +ATOM NE1 NG2R51 -0.51 +ATOM HE1 HGP1 0.37 +ATOM CE2 CG2RC0 0.24 +ATOM CE3 CG2R61 -0.25 +ATOM HE3 HGR61 0.17 +ATOM CZ2 CG2R61 -0.27 +ATOM HZ2 HGR61 0.16 +ATOM CZ3 CG2R61 -0.20 +ATOM HZ3 HGR61 0.14 +ATOM CH2 CG2R61 -0.14 +ATOM HH2 HGR61 0.14 +BOND CB HB1 CB HB2 CB HB3 +BOND CG CB CD2 CG NE1 CD1 +BOND CZ2 CE2 +BOND CZ3 CH2 CD2 CE3 NE1 CE2 +BOND CD1 HD1 NE1 HE1 CE3 HE3 +BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2 +DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 +DONOR HE1 NE1 +IC CB CG CD1 NE1 1.4920 127.00 180.00 110.50 1.3700 +IC CG CD1 NE1 CE2 1.3650 110.50 0.00 112.00 1.3700 +IC CD1 CG CD2 CE2 1.3650 106.40 0.00 108.00 1.3850 +IC CD2 CB *CG CD1 1.4300 126.70 180.00 127.00 1.3650 +IC HB1 CB CG CD1 1.1110 109.50 0.00 127.00 1.3650 +IC HB2 CB CG CD1 1.1110 109.50 120.00 127.00 1.3650 +IC HB3 CB CG CD1 1.1110 109.50 240.00 127.00 1.3650 +IC CD2 CG CD1 NE1 1.4300 106.40 0.00 110.50 1.3700 +IC CE2 CG *CD2 CE3 1.3850 108.00 180.00 133.50 1.3600 +IC CE2 CD2 CE3 CZ3 1.3850 110.00 0.00 113.20 1.3750 +IC CD2 CE3 CZ3 CH2 1.3600 113.20 0.00 120.00 1.3750 +IC CE3 CZ3 CH2 CZ2 1.3750 120.00 0.00 120.00 1.3750 +IC CZ3 CD2 *CE3 HE3 1.3750 113.20 180.00 122.00 1.0800 +IC CH2 CE3 *CZ3 HZ3 1.3750 120.00 180.00 120.00 1.0800 +IC CZ2 CZ3 *CH2 HH2 1.3750 120.00 180.00 120.00 1.0800 +IC CE2 CH2 *CZ2 HZ2 1.3600 113.20 180.00 120.00 1.0800 +IC CD1 CE2 *NE1 HE1 1.3700 112.00 180.00 126.00 0.9760 +IC CG NE1 *CD1 HD1 1.3650 110.50 180.00 125.00 1.0800 + + +RESI EIND 0.00 ! C10H11N ethylindole, adm jr., atm +GROUP +ATOM CA CG331 -0.27 ! HA2 +ATOM HA1 HGA3 0.09 ! | +ATOM HA2 HGA3 0.09 ! HA1-CA-HA3 HE3 +ATOM HA3 HGA3 0.09 ! | | +GROUP ! HB1-CB-HB2 CE3 +ATOM CB CG321 -0.18 ! \ / \\ +ATOM HB1 HGA2 0.09 ! CG-----CD2 CZ3-HZ3 +ATOM HB2 HGA2 0.09 ! || || | +GROUP ! CD1 CE2 CH2-HH2 +ATOM CG CG2R51 -0.03 ! / \ / \ // +ATOM CD2 CG2RC0 0.11 ! HD1 NE1 CZ2 +ATOM CD1 CG2R51 -0.15 ! | | +ATOM HD1 HGR52 0.22 ! HE1 HZ2 +ATOM NE1 NG2R51 -0.51 +ATOM HE1 HGP1 0.37 +ATOM CE2 CG2RC0 0.24 +ATOM CE3 CG2R61 -0.25 +ATOM HE3 HGR61 0.17 +ATOM CZ2 CG2R61 -0.27 +ATOM HZ2 HGR61 0.16 +ATOM CZ3 CG2R61 -0.20 +ATOM HZ3 HGR61 0.14 +ATOM CH2 CG2R61 -0.14 +ATOM HH2 HGR61 0.14 +BOND CA HA1 CA HA2 CA HA3 +BOND CA CB CB HB1 CB HB2 +BOND CG CB CD2 CG NE1 CD1 +BOND CZ2 CE2 +BOND CZ3 CH2 CD2 CE3 NE1 CE2 +BOND CD1 HD1 NE1 HE1 CE3 HE3 +BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2 +DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 +DONOR HE1 NE1 +IC CA CB CG CD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CB CG CD1 NE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC HA1 CB *CA HA2 0.0000 0.0000 120.0000 0.0000 0.0000 +IC HA1 CB *CA HA3 0.0000 0.0000 240.0000 0.0000 0.0000 +IC CA CG *CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CA CG *CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000 +IC CG CD1 NE1 CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD2 CB *CG CD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD1 CG CD2 CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD2 CG CD1 NE1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE2 CG *CD2 CE3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CD2 CE3 CZ3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD2 CE3 CZ3 CH2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE3 CZ3 CH2 CZ2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CZ3 CD2 *CE3 HE3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CH2 CE3 *CZ3 HZ3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ2 CZ3 *CH2 HH2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CH2 *CZ2 HZ2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CD1 CE2 *NE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CG NE1 *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +!IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +!reset default patches +DEFA FIRS NONE LAST NONE + +RESI BFL 0.00 ! C12H10 biphenyl, peml. +GROUP +ATOM CG1 CG2R67 0.000 +ATOM CG2 CG2R67 0.000 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 ! HE1 HD1 HD3 HE3 +ATOM CE2 CG2R61 -0.115 ! \ / \ / +ATOM HE2 HGR61 0.115 ! CE1--CD1 CD3--CE3 +ATOM CZ1 CG2R61 -0.115 ! / \ / \ +ATOM HZ1 HGR61 0.115 ! HZ1--CZ1 CG1---CG2 CZ2--HZ2 +ATOM CD3 CG2R61 -0.115 ! \ / \ / +ATOM HD3 HGR61 0.115 ! CE2--CD2 CD4--CE4 +ATOM CD4 CG2R61 -0.115 ! / \ / \ +ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4 +ATOM CE3 CG2R61 -0.115 +ATOM HE3 HGR61 0.115 +ATOM CE4 CG2R61 -0.115 +ATOM HE4 HGR61 0.115 +ATOM CZ2 CG2R61 -0.115 +ATOM HZ2 HGR61 0.115 + +BOND CD1 CG1 CG1 CD2 CG1 CG2 +BOND CD2 CE2 CE2 CZ1 CZ1 CE1 +BOND CE1 CD1 CG2 CD3 CD3 CE3 +BOND CE3 CZ2 CZ2 CE4 CE4 CD4 +BOND CD4 CG2 +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CD3 HD3 +BOND CD4 HD4 CE3 HE3 CE4 HE4 +BOND CZ1 HZ1 CZ2 HZ2 + +IC CG2 CG1 CD1 CE1 0.0000 0.00 180.00 0.00 0.0000 +IC CD1 CG2 *CG1 CD2 0.0000 0.00 180.00 0.00 0.0000 +IC CG2 CG1 CD1 CE1 0.0000 0.00 180.00 0.00 0.0000 +IC CE1 CG1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 +IC CG2 CG1 CD2 CE2 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CG1 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 +IC CG1 CD1 CE1 CZ1 0.0000 0.00 180.00 0.00 0.0000 +IC CZ1 CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 +IC CZ1 CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CE1 *CZ1 HZ1 0.0000 0.00 180.00 0.00 0.0000 +IC CD1 CG1 CG2 CD4 0.0000 0.00 180.00 0.00 0.0000 +IC CD4 CG1 *CG2 CD3 0.0000 0.00 180.00 0.00 0.0000 +IC CG1 CG2 CD3 CE3 0.0000 0.00 180.00 0.00 0.0000 +IC CE3 CG2 *CD3 HD3 0.0000 0.00 180.00 0.00 0.0000 +IC CG1 CG2 CD4 CE4 0.0000 0.00 180.00 0.00 0.0000 +IC CE4 CG2 *CD4 HD4 0.0000 0.00 180.00 0.00 0.0000 +IC CG2 CD3 CE3 CZ2 0.0000 0.00 180.00 0.00 0.0000 +IC CZ2 CD3 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000 +IC CZ2 CD4 *CE4 HE4 0.0000 0.00 180.00 0.00 0.0000 +IC CE4 CE3 *CZ2 HZ2 0.0000 0.00 180.00 0.00 0.0000 + +RESI BF6 -2.00 ! C16H12O6 biphenyl analog, peml. +!KEVO: charges adjusted to reflect updated acetone L-J. +!Resulting charges are unlikey to be good ==> re-optimize? +GROUP +ATOM CG1 CG2R67 0.000 +ATOM CG2 CG2R67 0.000 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 ! HE1 HD1 HD3 HE3 +ATOM HE1 HGR61 0.115 ! \ / \ / +ATOM CE2 CG2R61 -0.115 ! CE1--CD1 CD3--CE3 +ATOM HE2 HGR61 0.115 ! / \ / \ +ATOM CZ1 CG2R61 0.000 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS +ATOM CD3 CG2R61 -0.115 ! \ / \ / +ATOM HD3 HGR61 0.115 ! CE2--CD2 CD4--CE4 +ATOM CD4 CG2R61 -0.115 ! / \ / \ +ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4 +ATOM CE3 CG2R61 -0.115 +ATOM HE3 HGR61 0.115 +ATOM CE4 CG2R61 -0.115 +ATOM HE4 HGR61 0.115 +ATOM CZ2 CG2R61 0.000 + +GROUP +ATOM C1 CG2O5 0.38 +ATOM O1 OG2D3 -0.48 ! O1 +ATOM C2 CG311 0.17 ! // +ATOM H2 HGA1 0.09 !Ring--C1 H2 +ATOM O2A OG311 -0.60 ! \ / +ATOM H2A HGP1 0.32 ! C2--O2A--H2A +ATOM O2B OG312 -0.88 ! \ + ! O2B (-) +GROUP +ATOM C3 CG2O5 0.38 +ATOM O3 OG2D3 -0.48 +ATOM C4 CG311 0.17 +ATOM H4 HGA1 0.09 +ATOM O4A OG311 -0.60 +ATOM H4A HGP1 0.32 +ATOM O4B OG312 -0.88 + +BOND CD1 CG1 CG1 CD2 CG1 CG2 +BOND CD2 CE2 CE2 CZ1 CZ1 CE1 +BOND CE1 CD1 CG2 CD3 CD3 CE3 +BOND CE3 CZ2 CZ2 CE4 CE4 CD4 +BOND CD4 CG2 + +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CD3 HD3 +BOND CD4 HD4 CE3 HE3 CE4 HE4 + +BOND CZ1 C1 C1 O1 C1 C2 +BOND C2 H2 C2 O2A O2A H2A +BOND C2 O2B +BOND CZ2 C3 C3 O3 C3 C4 +BOND C4 H4 C4 O4A O4A H4A +BOND C4 O4B + +IMPR C1 CZ1 C2 O1 +IMPR C3 CZ2 C4 O3 + +IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 +IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000 +IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 +IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 +IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 +IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000 +IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 +IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000 +IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000 +IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 +IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 +IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 +IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000 +IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000 +IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000 +IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000 +IC O2A C1 *C2 H2 1.4000 110.00 -120.00 110.00 1.1000 +IC C1 C2 O2A H2A 1.4000 110.00 180.00 110.00 0.9000 +IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900 +IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000 +IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000 +IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000 +IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000 +IC O4A C3 *C4 H4 1.4000 110.00 -120.00 110.00 1.1000 +IC C3 C4 O4A H4A 1.4000 110.00 180.00 110.00 0.9000 + +RESI BF7 -2.00 ! C16H8O6 biphenyl analog, peml. +!KEVO: charges adjusted to reflect updated acetone L-J. +!Resulting charges are probably not that bad. +GROUP +ATOM CG1 CG2R67 0.00 +ATOM CG2 CG2R67 0.00 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 ! HE1 HD1 HD3 HE3 +GROUP ! \ / \ / +ATOM CZ1 CG2R61 0.000 ! CE1--CD1 CD3--CE3 +GROUP ! / \ / \ +ATOM CD3 CG2R61 -0.115 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS +ATOM HD3 HGR61 0.115 ! \ / \ / +GROUP ! CE2--CD2 CD4--CE4 +ATOM CD4 CG2R61 -0.115 ! / \ / \ +ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4 +GROUP +ATOM CE3 CG2R61 -0.115 +ATOM HE3 HGR61 0.115 +GROUP +ATOM CE4 CG2R61 -0.115 +ATOM HE4 HGR61 0.115 +GROUP +ATOM CZ2 CG2R61 0.000 +GROUP +ATOM C1 CG2O5 0.38 ! O +ATOM O1 OG2D3 -0.48 ! // +ATOM C2 CG2O3 0.62 ! Ring-C +ATOM O2A OG2D2 -0.76 ! \ +ATOM O2B OG2D2 -0.76 ! C==O +GROUP ! | +ATOM C3 CG2O5 0.38 ! O (-) +ATOM O3 OG2D3 -0.48 +ATOM C4 CG2O3 0.62 +ATOM O4A OG2D2 -0.76 +ATOM O4B OG2D2 -0.76 + +BOND CD1 CG1 CG1 CD2 CG1 CG2 +BOND CD2 CE2 CE2 CZ1 CZ1 CE1 +BOND CE1 CD1 CG2 CD3 CD3 CE3 +BOND CE3 CZ2 CZ2 CE4 CE4 CD4 +BOND CD4 CG2 +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CD3 HD3 +BOND CD4 HD4 CE3 HE3 CE4 HE4 +BOND CZ1 C1 CZ2 C3 +BOND C1 O1 C1 C2 C2 O2A +BOND C2 O2B +BOND C3 O3 C3 C4 C4 O4A +BOND C4 O4B +IMPR C1 C2 CZ1 O1 +IMPR C2 O2B O2A C1 +IMPR C3 C4 CZ2 O3 +IMPR C4 O4B O4A C3 + +IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 +IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000 +IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 +IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 +IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 +IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000 +IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 +IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000 +IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000 +IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 +IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 +IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 +IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000 +IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000 +IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000 +IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000 +IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900 +IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000 +IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000 +IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000 +IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000 + +RESI BCA -2.00 ! C14H8O4 biphenyl analog, peml., acid analog +GROUP +ATOM CG1 CG2R67 0.000 +ATOM CG2 CG2R67 0.000 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP ! HE1 HD1 HD3 HE3 +ATOM CE1 CG2R61 -0.115 ! \ / \ / +ATOM HE1 HGR61 0.115 ! CE1--CD1 CD3--CE3 +GROUP ! / \ / \ +ATOM CE2 CG2R61 -0.115 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS +ATOM HE2 HGR61 0.115 ! \ / \ / +GROUP ! CE2--CD2 CD4--CE4 +ATOM CD3 CG2R61 -0.115 ! / \ / \ +ATOM HD3 HGR61 0.115 ! HE2 HD2 HD4 HE4 +GROUP +ATOM CD4 CG2R61 -0.115 +ATOM HD4 HGR61 0.115 +GROUP +ATOM CE3 CG2R61 -0.115 +ATOM HE3 HGR61 0.115 +GROUP +ATOM CE4 CG2R61 -0.115 +ATOM HE4 HGR61 0.115 +GROUP +ATOM CZ1 CG2R61 -0.10 ! O +ATOM C1 CG2O3 0.62 ! // +ATOM O1A OG2D2 -0.76 ! Ring-C (-) +ATOM O1B OG2D2 -0.76 ! \ +GROUP ! O +ATOM CZ2 CG2R61 -0.10 +ATOM C2 CG2O3 0.62 +ATOM O2A OG2D2 -0.76 +ATOM O2B OG2D2 -0.76 + +BOND CD1 CG1 CG1 CD2 CG1 CG2 +BOND CD2 CE2 CE2 CZ1 CZ1 CE1 +BOND CE1 CD1 CG2 CD3 CD3 CE3 +BOND CE3 CZ2 CZ2 CE4 CE4 CD4 +BOND CD4 CG2 +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CD3 HD3 +BOND CD4 HD4 CE3 HE3 CE4 HE4 +BOND CZ1 C1 C1 O1A C1 O1B +BOND CZ2 C2 C2 O2A C2 O2B +IMPR C1 O1B O1A CZ1 +IMPR C2 O2B O2A CZ2 + +IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 +IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000 +IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 +IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 +IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 +IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000 +IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 +IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000 +IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000 +IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 +IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 +IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 +IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CZ1 C1 O1A 1.4000 120.00 180.00 120.00 1.4000 +IC O1A CZ1 *C1 O1B 1.4000 120.00 180.00 120.00 1.4000 +IC CE4 CE3 *CZ2 C2 1.4000 120.00 180.00 120.00 1.4000 +IC CE3 CZ2 C2 O2A 1.4000 120.00 180.00 120.00 1.4000 +IC O2A CZ2 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000 + + +RESI C36 -2.00 ! C16H12O7 biphenyl with bridging O analog, peml. +!KEVO: charges adjusted to reflect updated acetone L-J. +!Resulting charges are unlikey to be good ==> re-optimize? +GROUP ! hydrated aldehyde analog (ionized) +ATOM CG1 CG2R61 0.215 +ATOM O OG301 -0.430 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 ! HE3 +ATOM CD2 CG2R61 -0.115 ! \ / +ATOM HD2 HGR61 0.115 ! CD3--CE3 +ATOM CE1 CG2R61 -0.115 ! / \ +ATOM HE1 HGR61 0.115 ! HD1 O ---CG2 CZ2--SUBS +ATOM CE2 CG2R61 -0.115 ! \ / \ / +ATOM HE2 HGR61 0.115 ! CD1--CG1 CD4--CE4 +ATOM CZ1 CG2R61 0.000 ! / \ / \ +ATOM CG2 CG2R61 0.215 ! HE1--CE1 CD2--HD2 HD4 HE4 +ATOM CD3 CG2R61 -0.115 ! \ / +ATOM HD3 HGR61 0.115 ! CZ1--CE2 +ATOM CD4 CG2R61 -0.115 ! / \ +ATOM HD4 HGR61 0.115 ! SUBS HE2 +ATOM CE3 CG2R61 -0.115 +ATOM HE3 HGR61 0.115 +ATOM CE4 CG2R61 -0.115 +ATOM HE4 HGR61 0.115 +ATOM CZ2 CG2R61 0.000 +GROUP +ATOM C1 CG2O5 0.38 ! O1 +ATOM O1 OG2D3 -0.48 ! // +ATOM C2 CG311 0.17 !Ring--C1 H2 +ATOM H2 HGA1 0.09 ! \ / +ATOM O2A OG311 -0.60 ! C2--OH +ATOM H2A HGP1 0.32 ! \ +ATOM O2B OG312 -0.88 ! O (-) +GROUP +ATOM C3 CG2O5 0.38 +ATOM O3 OG2D3 -0.48 +ATOM C4 CG311 0.17 +ATOM H4 HGA1 0.09 +ATOM O4A OG311 -0.60 +ATOM H4A HGP1 0.32 +ATOM O4B OG312 -0.88 + +BOND CD1 CG1 CG1 CD2 CG1 O +BOND CD2 CE2 CE2 CZ1 CZ1 CE1 +BOND CE1 CD1 CG2 CD3 CD3 CE3 +BOND CE3 CZ2 CZ2 CE4 CE4 CD4 +BOND CD4 CG2 CG2 O +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CD3 HD3 +BOND CD4 HD4 CE3 HE3 CE4 HE4 +BOND CZ1 C1 C1 O1 C1 C2 +BOND C2 H2 C2 O2A O2A H2A +BOND C2 O2B +BOND CZ2 C3 C3 O3 C3 C4 +BOND C4 H4 C4 O4A O4A H4A +BOND C4 O4B + +IMPR C1 CZ1 C2 O1 +IMPR C3 CZ2 C4 O3 + +IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 +IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000 +IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 +IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000 +IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 +IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 +IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 +IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820 +IC CG1 O CG2 CD4 1.3820 120.00 40.00 120.00 1.4000 +IC CD4 O *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 +IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000 +IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 +IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000 +IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 +IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 +IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 +IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000 +IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000 +IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000 +IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000 +IC O2A C1 *C2 H2 1.4000 110.00 -120.00 110.00 1.1000 +IC C1 C2 O2A H2A 1.4000 110.00 180.00 110.00 0.9000 +IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900 +IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000 +IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000 +IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000 +IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000 +IC O4A C3 *C4 H4 1.4000 110.00 -120.00 110.00 1.1000 +IC C3 C4 O4A H4A 1.4000 110.00 180.00 110.00 0.9000 + +RESI C37 -2.00 ! C16H8O7 biphenyl analog, peml. +!KEVO: charges adjusted to reflect updated acetone L-J. +!Resulting charges are probably not that bad. +GROUP +ATOM CG1 CG2R61 0.215 +ATOM O OG301 -0.430 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 ! HE3 +ATOM CD2 CG2R61 -0.115 ! \ / +ATOM HD2 HGR61 0.115 ! CD3--CE3 +ATOM CE1 CG2R61 -0.115 ! / \ +ATOM HE1 HGR61 0.115 ! HD1 O ---CG2 CZ2--SUBS +ATOM CE2 CG2R61 -0.115 ! \ / \ / +ATOM HE2 HGR61 0.115 ! CD1--CG1 CD4--CE4 +ATOM CZ1 CG2R61 0.000 ! / \ / \ +ATOM CG2 CG2R61 0.215 ! HE1--CE1 CD2--HD2 HD4 HE4 +ATOM CD3 CG2R61 -0.115 ! \ / +ATOM HD3 HGR61 0.115 ! CZ1--CE2 +ATOM CD4 CG2R61 -0.115 ! / \ +ATOM HD4 HGR61 0.115 ! SUBS HE2 +ATOM CE3 CG2R61 -0.115 +ATOM HE3 HGR61 0.115 +ATOM CE4 CG2R61 -0.115 +ATOM HE4 HGR61 0.115 +ATOM CZ2 CG2R61 0.000 +GROUP +ATOM C1 CG2O5 0.38 +ATOM O1 OG2D3 -0.48 ! O +ATOM C2 CG2O3 0.62 ! // +ATOM O2A OG2D2 -0.76 ! Ring--C +ATOM O2B OG2D2 -0.76 ! \ +GROUP ! C--O (-) +ATOM C3 CG2O5 0.38 ! // +ATOM O3 OG2D3 -0.48 ! O +ATOM C4 CG2O3 0.62 +ATOM O4A OG2D2 -0.76 +ATOM O4B OG2D2 -0.76 + +BOND CD1 CG1 CG1 CD2 CG1 O +BOND CD2 CE2 CE2 CZ1 CZ1 CE1 +BOND CE1 CD1 CG2 CD3 CD3 CE3 +BOND CE3 CZ2 CZ2 CE4 CE4 CD4 +BOND CD4 CG2 CG2 O +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CD3 HD3 +BOND CD4 HD4 CE3 HE3 CE4 HE4 +BOND CZ1 C1 C1 O1 C1 C2 +BOND C2 O2A +BOND C2 O2B +BOND CZ2 C3 C3 O3 C3 C4 +BOND C4 O4A +BOND C4 O4B +IMPR C1 C2 CZ1 O1 +IMPR C2 O2B O2A C1 +IMPR C3 C4 CZ2 O3 +IMPR C4 O4B O4A C3 + +IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 +IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000 +IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 +IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000 +IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 +IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 +IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 +IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820 +IC CG1 O CG2 CD4 1.3820 120.00 40.00 120.00 1.4000 +IC CD4 O *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 +IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000 +IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 +IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000 +IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 +IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 +IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 +IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000 +IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000 +IC CZ1 C1 C2 O2A 1.4000 120.00 180.00 120.00 1.4000 +IC O2A C1 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000 +IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900 +IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000 +IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000 +IC CZ2 C3 C4 O4A 1.4000 120.00 180.00 120.00 1.4000 +IC O4A C3 *C4 O4B 1.4000 120.00 180.00 120.00 1.4000 + +RESI C3C -2.00 ! C14H8O5 +GROUP +ATOM CG1 CG2R61 0.215 +ATOM O OG301 -0.430 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 ! HE3 +ATOM HD2 HGR61 0.115 ! \ / +ATOM CE1 CG2R61 -0.115 ! CD3--CE3 +ATOM HE1 HGR61 0.115 ! / \ +ATOM CE2 CG2R61 -0.115 ! HD1 O ---CG2 CZ2--SUBS +ATOM HE2 HGR61 0.115 ! \ / \ / +ATOM CZ1 CG2R61 -0.100 ! CD1--CG1 CD4--CE4 +ATOM CG2 CG2R61 0.215 ! / \ / \ +ATOM CD3 CG2R61 -0.115 ! HE1--CE1 CD2--HD2 HD4 HE4 +ATOM HD3 HGR61 0.115 ! \ / +ATOM CD4 CG2R61 -0.115 ! CZ1--CE2 +ATOM HD4 HGR61 0.115 ! / \ +ATOM CE3 CG2R61 -0.115 ! SUBS HE2 +ATOM HE3 HGR61 0.115 +ATOM CE4 CG2R61 -0.115 +ATOM HE4 HGR61 0.115 +ATOM CZ2 CG2R61 -0.100 +GROUP +ATOM C1 CG2O3 0.62 +ATOM O1A OG2D2 -0.76 ! O +ATOM O1B OG2D2 -0.76 ! // +GROUP ! Ring-C (-) +ATOM C2 CG2O3 0.62 ! \ +ATOM O2A OG2D2 -0.76 ! O +ATOM O2B OG2D2 -0.76 + +BOND CD1 CG1 CG1 CD2 CG1 O +BOND CD2 CE2 CE2 CZ1 CZ1 CE1 +BOND CE1 CD1 CG2 CD3 CD3 CE3 +BOND CE3 CZ2 CZ2 CE4 CE4 CD4 +BOND CD4 CG2 CG2 O +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CD3 HD3 +BOND CD4 HD4 CE3 HE3 CE4 HE4 +BOND CZ1 C1 C1 O1A C1 O1B +BOND CZ2 C2 C2 O2A C2 O2B + +IMPR C1 O1B O1A CZ1 +IMPR C2 O2B O2A CZ2 + +IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 +IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000 +IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 +IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000 +IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 +IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 +IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 +IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 +IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820 +IC CG1 O CG2 CD3 1.3820 120.00 0.00 120.00 1.4000 +IC CD3 O *CG2 CD4 1.4000 120.00 180.00 120.00 1.4000 +IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000 +IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 +IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000 +IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 +IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 +IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 +IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 +IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 +IC CE1 CZ1 C1 O1A 1.4000 120.00 180.00 120.00 1.4000 +IC O1A CZ1 *C1 O1B 1.4000 120.00 180.00 120.00 1.4000 +IC CE4 CE3 *CZ2 C2 1.4000 120.00 180.00 120.00 1.4000 +IC CE3 CZ2 C2 O2A 1.4000 120.00 180.00 120.00 1.4000 +IC O2A CZ2 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000 +PATCHING FIRST NONE LAST NONE + +!toppar_retinol_2.str +RESI HEX3 0.00 ! C6H8 1,3,5-hexatriene + +GROUP +ATOM C1 CG2DC3 -0.42 +ATOM H11 HGA5 0.21 ! H11 H21 +ATOM H12 HGA5 0.21 ! \ / +ATOM C2 CG2DC2 -0.15 ! C1=C2 H41 +ATOM H21 HGA4 0.15 ! / \ / +GROUP ! H12 C3=C4 H61 +ATOM C3 CG2DC1 -0.15 ! / \ / +ATOM H31 HGA4 0.15 ! H31 C5=C6 +ATOM C4 CG2DC1 -0.15 ! / \ +ATOM H41 HGA4 0.15 ! H51 H62 +GROUP +ATOM C5 CG2DC2 -0.15 +ATOM H51 HGA4 0.15 +GROUP +ATOM C6 CG2DC3 -0.42 +ATOM H61 HGA5 0.21 +ATOM H62 HGA5 0.21 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C1 H11 C1 H12 C2 H21 C3 H31 +BOND C4 H41 C5 H51 C6 H61 C6 H62 + +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 +IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI 13DB 0.00 ! C4H6 1,3-dibutene + +GROUP +ATOM C1 CG2DC3 -0.42 ! H11 H21 +ATOM H11 HGA5 0.21 ! \ / +ATOM H12 HGA5 0.21 ! C1=C2 H41 +GROUP ! / \ / +ATOM C2 CG2DC2 -0.15 ! H12 C3=C4 +ATOM H21 HGA4 0.15 ! / \ +ATOM C3 CG2DC1 -0.15 ! H31 H42 +ATOM H31 HGA4 0.15 +GROUP +ATOM C4 CG2DC3 -0.42 +ATOM H41 HGA5 0.21 +ATOM H42 HGA5 0.21 + +BOND C1 C2 C2 C3 C3 C4 +BOND C1 H11 C1 H12 C2 H21 C3 H31 +BOND C4 H41 C4 H42 + +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC C2 C3 C4 H41 0.00 0.00 180.0 0.00 0.00 +IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 +IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 +IC C3 H41 *C4 H42 0.00 0.00 180.0 0.00 0.00 +IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 +PATCH FIRST NONE LAST NONE + +RESI 13DP 0.00 ! C5H8 1,3-dipentene + +GROUP +ATOM C1 CG2DC3 -0.42 +ATOM H11 HGA5 0.21 ! H11 H21 +ATOM H12 HGA5 0.21 ! \ / +ATOM C2 CG2DC2 -0.15 ! C1=C2 H41 +ATOM H21 HGA4 0.15 ! / \ / +GROUP ! H12 C3=C4 H51 +ATOM C3 CG2DC1 -0.15 ! / \ / +ATOM H31 HGA4 0.15 ! H31 C5-H52 +ATOM C4 CG2DC1 -0.15 ! \ +ATOM H41 HGA4 0.15 ! H53 +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C1 H11 C1 H12 C2 H21 C3 H31 +BOND C4 H41 C5 H51 C5 H52 C5 H53 + +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 +IC C3 C4 C5 H51 0.00 0.00 0.0 0.00 0.00 +IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 +IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 +IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 +IC C3 C5 *C4 H41 0.00 0.00 180.0 0.00 0.00 +IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00 +IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00 +PATCH FIRST NONE LAST NONE + +RESI DMB1 0.00 ! C5H8 2-methyl-1,3-butadiene + +GROUP +ATOM C1 CG2DC3 -0.42 +ATOM H11 HGA5 0.21 ! H2M1 H2M2 +ATOM H12 HGA5 0.21 ! \ / +GROUP ! H11 C2M-H2M3 +ATOM C2 CG2DC2 0.00 ! \ / +ATOM C2M CG331 -0.27 ! C1=C2 H41 +ATOM H2M1 HGA3 0.09 ! / \ / +ATOM H2M2 HGA3 0.09 ! H12 C3=C4 +ATOM H2M3 HGA3 0.09 ! / \ +GROUP ! H31 H42 +ATOM C3 CG2DC1 -0.15 +ATOM H31 HGA4 0.15 +GROUP +ATOM C4 CG2DC3 -0.42 +ATOM H41 HGA5 0.21 +ATOM H42 HGA5 0.21 + +BOND C1 C2 C2 C3 C3 C4 C2 C2M +BOND C1 H11 C1 H12 C3 H31 C4 H41 C4 H42 +BOND C2M H2M1 C2M H2M2 C2M H2M3 + +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC C2 C3 C4 H41 0.00 0.00 180.0 0.00 0.00 +IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 +IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 +IC C1 C3 *C2 C2M 0.00 0.00 180.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 +IC C3 H41 *C4 H42 0.00 0.00 180.0 0.00 0.00 +IC C1 C2 C2M H2M1 0.00 0.00 180.0 0.00 0.00 +IC C2 H2M1 *C2M H2M2 0.00 0.00 120.0 0.00 0.00 +IC C2 H2M1 *C2M H2M3 0.00 0.00 -120.0 0.00 0.00 +PATCH FIRST NONE LAST NONE + +RESI DMP1 0.00 ! C6H10 4-methyl-1,3-pentadiene + +GROUP +ATOM C1 CG2DC3 -0.42 +ATOM H11 HGA5 0.21 ! H11 H21 H4M1 H4M2 +ATOM H12 HGA5 0.21 ! \ / \ / +GROUP ! C1=C2 C4M-H4M3 +ATOM C2 CG2DC2 -0.15 ! / \ / +ATOM H21 HGA4 0.15 ! H12 C3=C4 H51 +ATOM C3 CG2DC1 -0.15 ! / \ / +ATOM H31 HGA4 0.15 ! H31 C5-H52 +GROUP ! \ +ATOM C4 CG2DC1 0.00 ! H53 +ATOM C4M CG331 -0.27 +ATOM H4M1 HGA3 0.09 +ATOM H4M2 HGA3 0.09 +ATOM H4M3 HGA3 0.09 +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C4 C4M +BOND C1 H11 C1 H12 C2 H21 C3 H31 +BOND C4M H4M1 C4M H4M2 C4M H4M3 +BOND C5 H51 C5 H52 C5 H53 + +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 +IC C3 C4 C5 H51 0.00 0.00 180.0 0.00 0.00 +IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 +IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 +IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 +IC C3 C5 *C4 C4M 0.00 0.00 180.0 0.00 0.00 +IC C3 C4 C4M H4M1 0.00 0.00 180.0 0.00 0.00 +IC C4 H4M1 *C4M H4M2 0.00 0.00 120.0 0.00 0.00 +IC C4 H4M1 *C4M H4M3 0.00 0.00 -120.0 0.00 0.00 +IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00 +IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00 +PATCH FIRST NONE LAST NONE + + +RESI DMP2 0.00 ! C6H10 2-methyl-1,3-pentadiene + +GROUP ! H2M1 H2M2 +ATOM C1 CG2DC3 -0.42 ! \ / +ATOM H11 HGA5 0.21 ! H11 C2M-H2M3 +ATOM H12 HGA5 0.21 ! \ / +GROUP ! C1=C2 H41 +ATOM C2 CG2DC2 0.00 ! / \ / +ATOM C2M CG331 -0.27 ! H12 C3=C4 H51 +ATOM H2M1 HGA3 0.09 ! / \ / +ATOM H2M2 HGA3 0.09 ! H31 C5-H52 +ATOM H2M3 HGA3 0.09 ! \ +ATOM C3 CG2DC1 -0.15 ! H53 +ATOM H31 HGA4 0.15 +GROUP +ATOM C4 CG2DC1 -0.15 +ATOM H41 HGA4 0.15 +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C2 C2M +BOND C1 H11 C1 H12 C3 H31 C4 H41 +BOND C2M H2M1 C2M H2M2 C2M H2M3 +BOND C5 H51 C5 H52 C5 H53 + +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 +IC C3 C4 C5 H51 0.00 0.00 180.0 0.00 0.00 +IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 +IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 +IC C1 C3 *C2 C2M 0.00 0.00 180.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 +IC C3 C5 *C4 H41 0.00 0.00 180.0 0.00 0.00 +IC C1 C2 C2M H2M1 0.00 0.00 180.0 0.00 0.00 +IC C2 H2M1 *C2M H2M2 0.00 0.00 120.0 0.00 0.00 +IC C2 H2M1 *C2M H2M3 0.00 0.00 -120.0 0.00 0.00 +IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00 +IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00 +PATCH FIRST NONE LAST NONE + +RESI CROT 0.00 ! C6H11NO N,3-dimethyl-2-buteneamide, (N,3-dimethylcrotonamide) + ! numbering as in fennretinide +! note different atom types for N21 and C15: this is consistent +! with differences in NMA and acetamide +GROUP +ATOM C12 CG331 -0.27 +ATOM H121 HGA3 0.09 ! H202 H203 +ATOM H122 HGA3 0.09 ! \ / +ATOM H123 HGA3 0.09 ! H201-C20 +GROUP ! | +ATOM C13 CG2DC2 0.00 !H121-C12--C13 O29 +ATOM C14 CG2DC2 -0.15 ! / | \\ || +ATOM H141 HGA4 0.15 !H122 H123 C14--C15 +GROUP ! / \ +ATOM C15 CG2O1 0.51 ! H141 N21-H211 (cis) +ATOM O29 OG2D1 -0.51 ! | +GROUP ! H132-C16-H131 +ATOM N21 NG2S1 -0.47 ! | +ATOM H211 HGP1 0.28 ! H133 +ATOM C16 CG331 -0.08 +ATOM H131 HGA3 0.09 +ATOM H132 HGA3 0.09 +ATOM H133 HGA3 0.09 +GROUP +ATOM C20 CG331 -0.27 +ATOM H201 HGA3 0.09 +ATOM H202 HGA3 0.09 +ATOM H203 HGA3 0.09 + +BOND C12 C13 C13 C14 C14 C15 C15 N21 N21 C16 +BOND C13 C20 C15 O29 C14 H141 N21 H211 +BOND C16 H131 C16 H132 C16 H133 +BOND C12 H121 C12 H122 C12 H123 +BOND C20 H201 C20 H202 C20 H203 +IMPR C15 C14 N21 O29 + +IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C15 N21 C16 0.0000 0.00 180.00 0.00 0.0000 +IC H121 C13 *C12 H122 0.0000 0.00 120.00 0.00 0.0000 +IC H121 C13 *C12 H123 0.0000 0.00 -120.00 0.00 0.0000 +IC H121 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 +IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 +IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000 +IC C16 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000 +IC C15 N21 C16 H131 0.0000 0.00 180.00 0.00 0.0000 +IC H131 N21 *C16 H132 0.0000 0.00 120.00 0.00 0.0000 +IC H131 N21 *C16 H133 0.0000 0.00 -120.00 0.00 0.0000 +IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 +IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 +IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI PACP 0.00 ! C8H9NO2 p-acetamide-phenol + ! numbering as in fennretinide + +ATOM C14 CG331 -0.27 ! H142 +ATOM H141 HGA3 0.09 ! | +ATOM H142 HGA3 0.09 ! H141-C14-H143 +ATOM H143 HGA3 0.09 ! | +GROUP ! C15=O29 +ATOM C15 CG2O1 0.52 ! | +ATOM O29 OG2D1 -0.52 ! N21-H211 +GROUP ! | +ATOM N21 NG2S1 -0.47 ! C22 +ATOM H211 HGP1 0.33 ! // \ +ATOM C22 CG2R61 0.14 ! H231-C23 C27-H271 +GROUP ! | || +ATOM C23 CG2R61 -0.115 ! H241-C24 C26-H261 +ATOM H231 HGR61 0.115 ! \\ / +GROUP ! C25 +ATOM C24 CG2R61 -0.115 ! | +ATOM H241 HGR61 0.115 ! O28 +GROUP ! \ +ATOM C26 CG2R61 -0.115 ! H281 +ATOM H261 HGR61 0.115 +GROUP +ATOM C27 CG2R61 -0.115 +ATOM H271 HGR61 0.115 +GROUP +ATOM C25 CG2R61 0.11 +ATOM O28 OG311 -0.53 +ATOM H281 HGP1 0.42 + +BOND C14 C15 C15 N21 N21 C22 C22 C23 C15 O29 +BOND C23 C24 C24 C25 C25 C26 C26 C27 C27 C22 +BOND C25 O28 O28 H281 N21 H211 +BOND C14 H141 C14 H142 C14 H143 +BOND C23 H231 C24 H241 C26 H261 C27 H271 +IMPR C15 C14 N21 O29 + +IC C14 C15 N21 C22 0.0000 0.00 180.00 0.00 0.0000 +IC C15 N21 C22 C27 0.0000 0.00 0.00 0.00 0.0000 +IC N21 C22 C23 C24 0.0000 0.00 180.00 0.00 0.0000 +IC C22 C23 C24 C25 0.0000 0.00 0.00 0.00 0.0000 +IC C23 C24 C25 O28 0.0000 0.00 180.00 0.00 0.0000 +IC H141 C15 *C14 H142 0.0000 0.00 120.00 0.00 0.0000 +IC H141 C15 *C14 H143 0.0000 0.00 -120.00 0.00 0.0000 +IC H141 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000 +IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000 +IC C22 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000 +IC C27 N21 *C22 C23 0.0000 0.00 180.00 0.00 0.0000 +IC C24 C22 *C23 H231 0.0000 0.00 180.00 0.00 0.0000 +IC C25 C23 *C24 H241 0.0000 0.00 180.00 0.00 0.0000 +IC O28 C24 *C25 C26 0.0000 0.00 180.00 0.00 0.0000 +IC C27 C25 *C26 H261 0.0000 0.00 180.00 0.00 0.0000 +IC C26 C22 *C27 H271 0.0000 0.00 180.00 0.00 0.0000 +IC C24 C25 O28 H281 0.0000 0.00 180.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI MECH 0.00 ! C11H18 1,6,6-trimethyl-2-ethenyl-cyclohexene + ! using retinol numbering +GROUP +ATOM C1 CG301 0.00 !H162 H163 H171 H172 +ATOM C2 CG321 -0.18 ! \ | | / +ATOM H21 HGA2 0.09 !H161-C16 C17-H173 H81 +ATOM H22 HGA2 0.09 ! \ / | +ATOM C3 CG321 -0.18 ! H21 C1 C8-H82 +ATOM H31 HGA2 0.09 ! \ / \ // +ATOM H32 HGA2 0.09 ! H22-C2 C6------C7 +ATOM C4 CG321 -0.18 ! | || \ +ATOM H41 HGA2 0.09 ! H31-C3 C5 H181 H71 +ATOM H42 HGA2 0.09 ! / \ / \ / +ATOM C5 CG2DC2 0.00 ! H32 C4 C18-H18 +ATOM C6 CG2DC2 0.00 ! / \ \ +GROUP ! H41 H42 H183 +ATOM C7 CG2DC1 -0.15 +ATOM H71 HGA4 0.15 +ATOM C8 CG2DC3 -0.42 +ATOM H81 HGA5 0.21 +ATOM H82 HGA5 0.21 +GROUP +ATOM C16 CG331 -0.27 +ATOM H161 HGA3 0.09 +ATOM H162 HGA3 0.09 +ATOM H163 HGA3 0.09 +GROUP +ATOM C17 CG331 -0.27 +ATOM H171 HGA3 0.09 +ATOM H172 HGA3 0.09 +ATOM H173 HGA3 0.09 +GROUP +ATOM C18 CG331 -0.27 +ATOM H181 HGA3 0.09 +ATOM H182 HGA3 0.09 +ATOM H183 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C6 C7 C7 C8 C1 C16 C1 C17 C5 C18 +BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 +BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 +BOND C7 H71 C8 H81 C8 H82 C18 H181 C18 H182 C18 H183 + +!initial ring geometry is planar +IC C1 C2 C3 C4 0.00 0.00 63.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 -46.0 0.00 0.00 +IC C3 C4 C5 C6 0.00 0.00 15.0 0.00 0.00 +IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 +IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 +IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00 +IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 +IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00 +IC C1 C5 *C6 C7 0.00 0.00 180.0 0.00 0.00 +IC C5 C6 C7 C8 0.00 0.00 60.0 0.00 0.00 +IC C6 C8 *C7 H71 0.00 0.00 180.0 0.00 0.00 +IC C6 C7 C8 H81 0.00 0.00 180.0 0.00 0.00 +IC C7 H81 *C8 H82 0.00 0.00 180.0 0.00 0.00 +IC C6 C2 *C1 C16 0.00 0.00 120.0 0.00 0.00 +IC C6 C2 *C1 C17 0.00 0.00 -120.0 0.00 0.00 +IC C2 C1 C16 H161 0.00 0.00 180.0 0.00 0.00 +IC C1 H161 *C16 H162 0.00 0.00 120.0 0.00 0.00 +IC C1 H161 *C16 H163 0.00 0.00 -120.0 0.00 0.00 +IC C2 C1 C17 H171 0.00 0.00 180.0 0.00 0.00 +IC C1 H171 *C17 H172 0.00 0.00 120.0 0.00 0.00 +IC C1 H171 *C17 H173 0.00 0.00 -120.0 0.00 0.00 +IC C4 C6 *C5 C18 0.00 0.00 180.0 0.00 0.00 +IC C4 C5 C18 H181 0.00 0.00 180.0 0.00 0.00 +IC C5 H181 *C18 H182 0.00 0.00 120.0 0.00 0.00 +IC C5 H181 *C18 H183 0.00 0.00 -120.0 0.00 0.00 +PATCH FIRST NONE LAST NONE + +RESI TMCH 0.00 ! C10H18 1,2,6,6-tetramethylcyclohexene + ! using retinol numbering +GROUP +ATOM C1 CG301 0.00 !H162 H163 H171 H172 +ATOM C2 CG321 -0.18 ! \ | | / +ATOM H21 HGA2 0.09 !H161-C16 C17-H173 +ATOM H22 HGA2 0.09 ! \ / +ATOM C3 CG321 -0.18 ! H21 C1 H71 H72 +ATOM H31 HGA2 0.09 ! \ / \ | / +ATOM H32 HGA2 0.09 ! H22-C2 C6------C7-H73 +ATOM C4 CG321 -0.18 ! | || +ATOM H41 HGA2 0.09 ! H31-C3 C5 H181 +ATOM H42 HGA2 0.09 ! / \ / \ / +ATOM C5 CG2D1 0.00 ! H32 C4 C18-H18 +ATOM C6 CG2D1 0.00 ! / \ \ +GROUP ! H41 H42 H183 +ATOM C7 CG331 -0.27 +ATOM H71 HGA3 0.09 +ATOM H72 HGA3 0.09 +ATOM H73 HGA3 0.09 +GROUP +ATOM C16 CG331 -0.27 +ATOM H161 HGA3 0.09 +ATOM H162 HGA3 0.09 +ATOM H163 HGA3 0.09 +GROUP +ATOM C17 CG331 -0.27 +ATOM H171 HGA3 0.09 +ATOM H172 HGA3 0.09 +ATOM H173 HGA3 0.09 +GROUP +ATOM C18 CG331 -0.27 +ATOM H181 HGA3 0.09 +ATOM H182 HGA3 0.09 +ATOM H183 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C6 C7 C1 C16 C1 C17 C5 C18 +BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 +BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 +BOND C7 H71 C7 H72 C7 H73 C18 H181 C18 H182 C18 H183 + +!initial geometry is planar +IC C1 C2 C3 C4 0.00 0.00 -63.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 46.0 0.00 0.00 +IC C3 C4 C5 C6 0.00 0.00 -13.0 0.00 0.00 +IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 +IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 +IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00 +IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 +IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00 +IC C1 C5 *C6 C7 0.00 0.00 180.0 0.00 0.00 +IC C5 C6 C7 H71 0.00 0.00 180.0 0.00 0.00 +IC C6 H71 *C7 H72 0.00 0.00 120.0 0.00 0.00 +IC C6 H71 *C7 H73 0.00 0.00 -120.0 0.00 0.00 +IC C6 C2 *C1 C16 0.00 0.00 120.0 0.00 0.00 +IC C6 C2 *C1 C17 0.00 0.00 -120.0 0.00 0.00 +IC C2 C1 C16 H161 0.00 0.00 180.0 0.00 0.00 +IC C1 H161 *C16 H162 0.00 0.00 120.0 0.00 0.00 +IC C1 H161 *C16 H163 0.00 0.00 -120.0 0.00 0.00 +IC C2 C1 C17 H171 0.00 0.00 180.0 0.00 0.00 +IC C1 H171 *C17 H172 0.00 0.00 120.0 0.00 0.00 +IC C1 H171 *C17 H173 0.00 0.00 -120.0 0.00 0.00 +IC C4 C6 *C5 C18 0.00 0.00 180.0 0.00 0.00 +IC C4 C5 C18 H181 0.00 0.00 180.0 0.00 0.00 +IC C5 H181 *C18 H182 0.00 0.00 120.0 0.00 0.00 +IC C5 H181 *C18 H183 0.00 0.00 -120.0 0.00 0.00 +PATCH FIRST NONE LAST NONE + +RESI FRET 0.00 ! C26H33NO2 fennretinide, nomenclature consistent with retinol +GROUP +ATOM C1 CG301 0.00 +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +ATOM C5 CG2DC2 0.00 +ATOM C6 CG2DC2 0.00 +GROUP +ATOM C7 CG2DC1 -0.15 +ATOM H71 HGA4 0.15 +ATOM C8 CG2DC1 -0.15 +ATOM H81 HGA4 0.15 +ATOM C9 CG2DC2 0.00 +ATOM C10 CG2DC2 -0.15 +ATOM H101 HGA4 0.15 +GROUP +ATOM C11 CG2DC1 -0.15 !H162 H163 H171 H172 +ATOM H111 HGA4 0.15 ! \ | | / +ATOM C12 CG2DC1 -0.15 !H161-C16 C17-H173 H191 H192 +ATOM H121 HGA4 0.15 ! \ / \ / +ATOM C13 CG2DC2 0.00 ! H21 C1 H71 H81 C19 +ATOM C14 CG2DC2 -0.15 ! \ / \ | | / \ +ATOM H141 HGA4 0.15 ! H22-C2 C6------C7=====C8----C9 H193 +GROUP ! | || || +ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101 +ATOM H161 HGA3 0.09 ! / \ / \ / | +ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111 +ATOM H163 HGA3 0.09 ! / \ \ || +GROUP ! H41 H42 H183 C12-H121 H201 +ATOM C17 CG331 -0.27 ! | / +ATOM H171 HGA3 0.09 ! C13---C20-H202 +ATOM H172 HGA3 0.09 ! || \ +ATOM H173 HGA3 0.09 ! C14-H141 H203 +GROUP ! | +ATOM C18 CG331 -0.27 ! C15=O29 +ATOM H181 HGA3 0.09 ! | +ATOM H182 HGA3 0.09 ! N21-H211 +ATOM H183 HGA3 0.09 ! | +GROUP ! C22 +ATOM C19 CG331 -0.27 ! // \ +ATOM H191 HGA3 0.09 ! H231-C23 C27-H271 +ATOM H192 HGA3 0.09 ! | || +ATOM H193 HGA3 0.09 ! H241-C24 C26-H261 +GROUP ! \\ / +ATOM C20 CG331 -0.27 ! C25 +ATOM H201 HGA3 0.09 ! | +ATOM H202 HGA3 0.09 ! O28 +ATOM H203 HGA3 0.09 ! \ +GROUP ! H281 +ATOM C15 CG2O1 0.51 ! charges from CROT +ATOM O29 OG2D1 -0.51 +GROUP +ATOM N21 NG2S1 -0.47 +ATOM H211 HGP1 0.33 ! charges from PACP +ATOM C22 CG2R61 0.14 +GROUP +ATOM C23 CG2R61 -0.115 +ATOM H231 HGR61 0.115 +GROUP +ATOM C24 CG2R61 -0.115 +ATOM H241 HGR61 0.115 +GROUP +ATOM C26 CG2R61 -0.115 +ATOM H261 HGR61 0.115 +GROUP +ATOM C27 CG2R61 -0.115 +ATOM H271 HGR61 0.115 +GROUP +ATOM C25 CG2R61 0.11 +ATOM O28 OG311 -0.53 +ATOM H281 HGP1 0.42 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 +BOND C12 C13 C13 C14 C14 C15 C15 N21 N21 C22 C22 C23 +BOND C23 C24 C24 C25 C25 C26 C26 C27 C27 C22 +BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 C15 O29 +BOND C25 O28 O28 H281 N21 H211 +BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 +BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 +BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 +BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 +BOND C20 H201 C20 H202 C20 H203 +BOND C23 H231 C24 H241 C26 H261 C27 H271 +IMPR C15 C14 N21 O29 + +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 +IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000 +IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000 +IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000 +IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000 +IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000 +IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 +IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 +IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000 +IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000 +IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000 +IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 +IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 +IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 +IC C13 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000 +IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C15 N21 C22 0.0000 0.00 180.00 0.00 0.0000 +IC C22 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000 +IC C15 N21 C22 C27 0.0000 0.00 180.00 0.00 0.0000 +IC C27 N21 *C22 C23 0.0000 0.00 180.00 0.00 0.0000 +IC N21 C22 C23 C24 0.0000 0.00 180.00 0.00 0.0000 +IC C24 C22 *C23 H231 0.0000 0.00 180.00 0.00 0.0000 +IC C22 C23 C24 C25 0.0000 0.00 0.00 0.00 0.0000 +IC C25 C23 *C24 H241 0.0000 0.00 180.00 0.00 0.0000 +IC C23 C24 C25 O28 0.0000 0.00 180.00 0.00 0.0000 +IC O28 C24 *C25 C26 0.0000 0.00 180.00 0.00 0.0000 +IC C27 C25 *C26 H261 0.0000 0.00 180.00 0.00 0.0000 +IC C26 C22 *C27 H271 0.0000 0.00 180.00 0.00 0.0000 +IC C24 C25 O28 H281 0.0000 0.00 180.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI RTOL 0.00 ! C20H30O retinol, nomenclature from PDB + +GROUP +ATOM C1 CG301 0.00 +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +GROUP +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +ATOM C5 CG2DC2 0.00 +ATOM C6 CG2DC2 0.00 +GROUP +ATOM C7 CG2DC1 -0.15 +ATOM H71 HGA4 0.15 +ATOM C8 CG2DC1 -0.15 +ATOM H81 HGA4 0.15 +GROUP +ATOM C9 CG2DC2 0.00 +ATOM C10 CG2DC2 -0.15 +ATOM H101 HGA4 0.15 +GROUP +ATOM C11 CG2DC1 -0.15 +ATOM H111 HGA4 0.15 +GROUP +ATOM C12 CG2DC1 -0.15 +ATOM H121 HGA4 0.15 +GROUP +ATOM C13 CG2DC2 0.00 +ATOM C14 CG2DC2 -0.15 +ATOM H141 HGA4 0.15 !H162 H163 H171 H172 +GROUP ! \ | | / +ATOM C15 CG321 0.05 !H161-C16 C17-H173 H191 H192 +ATOM H151 HGA2 0.09 ! \ / \ / +ATOM H152 HGA2 0.09 ! H21 C1 H71 H81 C19 +ATOM OR OG311 -0.65 ! \ / \ | | / \ +ATOM HR HGP1 0.42 ! H22-C2 C6------C7=====C8----C9 H193 +GROUP ! | || || +ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101 +ATOM H161 HGA3 0.09 ! / \ / \ / | +ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111 +ATOM H163 HGA3 0.09 ! / \ \ || +GROUP ! H41 H42 H183 C12-H121 H201 +ATOM C17 CG331 -0.27 ! | / +ATOM H171 HGA3 0.09 ! C13---C20-H202 +ATOM H172 HGA3 0.09 ! || \ +ATOM H173 HGA3 0.09 ! C14-H141 H203 +GROUP ! | +ATOM C18 CG331 -0.27 ! H151-C15-H152 +ATOM H181 HGA3 0.09 ! | +ATOM H182 HGA3 0.09 ! OR +ATOM H183 HGA3 0.09 ! \ +GROUP ! HR +ATOM C19 CG331 -0.27 +ATOM H191 HGA3 0.09 +ATOM H192 HGA3 0.09 +ATOM H193 HGA3 0.09 +GROUP +ATOM C20 CG331 -0.27 +ATOM H201 HGA3 0.09 +ATOM H202 HGA3 0.09 +ATOM H203 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 +BOND C12 C13 C13 C14 C14 C15 C15 OR +BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 +BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 +BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 +BOND C15 H151 C15 H152 OR HR +BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 +BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 +BOND C20 H201 C20 H202 C20 H203 + +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 +IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C14 C15 OR 0.0000 0.00 180.00 0.00 0.0000 +IC OR C14 *C15 H151 0.0000 0.00 120.00 0.00 0.0000 +IC OR C14 *C15 H152 0.0000 0.00 -120.00 0.00 0.0000 +IC C14 C15 OR HR 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000 +IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000 +IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000 +IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000 +IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000 +IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 +IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 +IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000 +IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000 +IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000 +IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 +IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 +IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI RTAL 0.00 ! C20H28O retinal, nomenclature from PDB based on retinol + +GROUP +ATOM C1 CG301 0.00 +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +ATOM C5 CG2DC2 0.00 +ATOM C6 CG2DC2 0.00 +GROUP +ATOM C7 CG2DC1 -0.15 +ATOM H71 HGA4 0.15 +ATOM C8 CG2DC1 -0.15 +ATOM H81 HGA4 0.15 +ATOM C9 CG2DC2 0.00 +ATOM C10 CG2DC2 -0.15 +ATOM H101 HGA4 0.15 +GROUP +ATOM C11 CG2DC1 -0.15 +ATOM H111 HGA4 0.15 +ATOM C12 CG2DC1 -0.15 +ATOM H121 HGA4 0.15 +ATOM C13 CG2DC2 0.00 !H162 H163 H171 H172 +GROUP ! \ | | / +ATOM C14 CG2DC2 -0.04 !H161-C16 C17-H173 H191 H192 +ATOM H141 HGA4 0.15 ! \ / \ / +ATOM C15 CG2O4 0.27 ! H21 C1 H71 H81 C19 +ATOM O15 OG2D1 -0.51 ! \ / \ | | / \ +ATOM H15 HGR52 0.13 ! H22-C2 C6------C7=====C8----C9 H193 +GROUP ! | || || +ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101 +ATOM H161 HGA3 0.09 ! / \ / \ / | +ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111 +ATOM H163 HGA3 0.09 ! / \ \ || +GROUP ! H41 H42 H183 C12-H121 H201 +ATOM C17 CG331 -0.27 ! | / +ATOM H171 HGA3 0.09 ! C13---C20-H202 +ATOM H172 HGA3 0.09 ! || \ +ATOM H173 HGA3 0.09 ! C14-H141 H203 +GROUP ! | +ATOM C18 CG331 -0.27 ! C15 +ATOM H181 HGA3 0.09 ! / \\ +ATOM H182 HGA3 0.09 ! H15 O15 +ATOM H183 HGA3 0.09 +GROUP +ATOM C19 CG331 -0.27 +ATOM H191 HGA3 0.09 +ATOM H192 HGA3 0.09 +ATOM H193 HGA3 0.09 +GROUP +ATOM C20 CG331 -0.27 +ATOM H201 HGA3 0.09 +ATOM H202 HGA3 0.09 +ATOM H203 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 +BOND C12 C13 C13 C14 C14 C15 C15 O15 C15 H15 +BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 +BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 +BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 +BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 +BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 +BOND C20 H201 C20 H202 C20 H203 +IMPR C15 C14 O15 H15 + +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 +IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C14 C15 O15 0.0000 0.00 180.00 0.00 0.0000 +IC O15 C14 *C15 H15 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000 +IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000 +IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000 +IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000 +IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000 +IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 +IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 +IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000 +IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000 +IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000 +IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 +IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 +IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI RTAC -1.00 ! C20H27O2 all-trans-retinoic acid, nomenclature from PDB + +GROUP +ATOM C1 CG301 0.00 +ATOM C16 CG331 -0.27 +ATOM H161 HGA3 0.09 +ATOM H162 HGA3 0.09 +ATOM H163 HGA3 0.09 +ATOM C17 CG331 -0.27 +ATOM H171 HGA3 0.09 +ATOM H172 HGA3 0.09 +ATOM H173 HGA3 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG2DC2 0.00 +ATOM C6 CG2DC2 0.00 +GROUP +ATOM C18 CG331 -0.27 +ATOM H181 HGA3 0.09 +ATOM H182 HGA3 0.09 +ATOM H183 HGA3 0.09 +GROUP +ATOM C7 CG2DC1 -0.15 +ATOM H71 HGA4 0.15 +ATOM C8 CG2DC1 -0.15 +ATOM H81 HGA4 0.15 +GROUP +ATOM C9 CG2DC2 0.00 +ATOM C19 CG331 -0.27 !H162 H163 H171 H172 +ATOM H191 HGA3 0.09 ! \ | | / +ATOM H192 HGA3 0.09 !H161-C16 C17-H173 H191 H192 +ATOM H193 HGA3 0.09 ! \ / \ / +ATOM C10 CG2DC2 -0.15 ! H21 C1 H71 H81 C19 +ATOM H101 HGA4 0.15 ! \ / \ | | / \ +GROUP ! H22-C2 C6------C7=====C8----C9 H193 +ATOM C11 CG2DC1 -0.15 ! | || || +ATOM H111 HGA4 0.15 ! H31-C3 C5 H181 C10-H101 +ATOM C12 CG2DC1 -0.15 ! / \ / \ / | +ATOM H121 HGA4 0.15 ! H32 C4 C18-H182 C11-H111 +GROUP ! / \ \ || +ATOM C13 CG2DC2 0.00 ! H41 H42 H183 C12-H121 H201 +ATOM C20 CG331 -0.27 ! | / +ATOM H201 HGA3 0.09 ! C13---C20-H202 +ATOM H202 HGA3 0.09 ! || \ +ATOM H203 HGA3 0.09 ! C14-H141 H203 +GROUP ! | +ATOM C14 CG2DC2 -0.25 ! C15=O29 +ATOM H141 HGA4 0.15 ! | (-) +ATOM C15 CG2O3 0.62 ! O29B +ATOM O29 OG2D2 -0.76 +ATOM O29B OG2D2 -0.76 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 +BOND C12 C13 C13 C14 C14 C15 C15 O29 C15 O29B +BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 +BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 +BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 +BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 +BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 +BOND C20 H201 C20 H202 C20 H203 +IMPR C15 O29B O29 C14 + +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000 +IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000 +IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000 +IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000 +IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000 +IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 +IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000 +IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000 +IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000 +IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 +IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 +IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 +IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 +IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C14 C15 O29 0.0000 0.00 180.00 0.00 0.0000 +IC O29 C14 *C15 O29B 0.0000 0.00 180.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI PRAC -1.00 ! C3H3O2 2-propenoic acid +GROUP +ATOM C1 CG2DC3 -0.42 +ATOM H11 HGA5 0.21 +ATOM H12 HGA5 0.21 ! H11 OD1 +GROUP ! \ || +ATOM C2 CG2DC1 -0.25 ! C1 CG +ATOM H21 HGA4 0.15 ! / \\ / \ +ATOM CG CG2O3 0.62 ! H12 C2 OD2 (-) +ATOM OD1 OG2D2 -0.76 ! | +ATOM OD2 OG2D2 -0.76 ! H21 + +BOND C1 H11 C1 H12 C1 C2 C2 H21 +BOND C2 CG CG OD1 CG OD2 +IMPR CG OD2 OD1 C2 + +IC C1 C2 CG OD1 0.0000 0.00 180.00 0.00 0.0000 +IC OD1 C2 *CG OD2 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C1 C2 CG 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 +IC CG C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI PROL 0.00 ! C3H6O 3-propenol (1-hydroxy-2-propene) + +GROUP +ATOM C1 CG2D2 -0.42 +ATOM H11 HGA5 0.21 ! H11 H31 +ATOM H12 HGA5 0.21 ! \ | +ATOM C2 CG2D1 -0.15 ! C1 C3-OR +ATOM H21 HGA4 0.15 ! / \\ / | \ +GROUP ! H12 C2 H32 HR +ATOM C3 CG321 0.05 ! | +ATOM H31 HGA2 0.09 ! H21 +ATOM H32 HGA2 0.09 +ATOM OR OG311 -0.65 +ATOM HR HGP1 0.42 +BOND C1 C2 C2 C3 C3 OR OR HR +BOND H11 C1 H12 C1 H21 C2 H31 C3 +BOND H32 C3 + +IC C1 C2 C3 OR 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 OR HR 0.0000 0.00 60.00 0.00 0.0000 +IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC OR C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC OR C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + +RESI PRAL 0.00 ! C3H4O 2-propenal (acrolein) +GROUP +ATOM C1 CG2DC3 -0.42 +ATOM H11 HGA5 0.21 ! H11 OD1 +ATOM H12 HGA5 0.21 ! \ || +ATOM C2 CG2DC1 -0.04 ! C1 CG +ATOM H21 HGA4 0.15 ! / \\ / \ +ATOM CG CG2O4 0.27 ! H12 C2 H +ATOM OD1 OG2D1 -0.51 ! | +ATOM H HGR52 0.13 ! H21 + +BOND C1 H11 C1 H12 C1 C2 C2 H21 +BOND C2 CG CG OD1 CG H +IMPR CG C2 OD1 H + +IC C1 C2 CG OD1 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C1 C2 CG 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 +IC CG C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC OD1 C2 *CG H 0.0000 0.00 180.00 0.00 0.0000 + +RESI SCH1 0.00 ! C3H7N Schiff's base model compound 1, deprotonated +GROUP +ATOM C1 CG331 -0.05 ! H11 H31 +ATOM H11 HGA3 0.09 ! \ / +ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H41 +ATOM H13 HGA3 0.09 ! / \ / +ATOM N2 NG2D1 -0.60 ! H13 C4--H42 +ATOM C3 CG2D1 0.23 ! \ +ATOM H31 HGA4 0.15 ! H43 +GROUP +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 +BOND C1 N2 N2 C3 C3 H31 +BOND C3 C4 C4 H41 C4 H42 C4 H43 +IMPR C3 C4 N2 H31 + +IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC N2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC C3 N2 C1 H11 0.0000 0.00 0.00 0.00 0.0000 +IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 + +RESI SCH2 1.00 ! C3H8N Schiff's base model compound 2, protonated +GROUP +ATOM C1 CG334 0.18 ! H11 H21 H31 +ATOM H11 HGA3 0.09 ! \ | / +ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H41 +ATOM H13 HGA3 0.09 ! / (+) \ / +ATOM N2 NG2P1 -0.40 ! H13 C4--H42 +ATOM H21 HGP2 0.38 ! \ +ATOM C3 CG2D1 0.37 ! H43 +ATOM H31 HGR52 0.20 ! hydrogen with intermediate VDW radius +GROUP +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 +BOND C1 N2 N2 H21 N2 C3 C3 H31 +BOND C3 C4 C4 H41 C4 H42 C4 H43 +IMPR C3 C4 N2 H31 + +IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC N2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *N2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C3 N2 C1 H11 0.0000 0.00 0.00 0.00 0.0000 +IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 + +RESI SCH3 1.00 ! C4H8N Schiff's base model compound 3, protonated +GROUP +ATOM C1 CG334 0.18 ! H11 H21 H31 +ATOM H11 HGA3 0.09 ! \ | / +ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H51 +ATOM H13 HGA3 0.09 ! / (+) \ / +ATOM N2 NG2P1 -0.40 ! H13 C4=C5 +ATOM H21 HGP2 0.38 ! / \ +ATOM C3 CG2DC1 0.37 ! H41 H52 +ATOM H31 HGR52 0.20 ! hydrogen with intermediate VDW radius +GROUP +ATOM C4 CG2DC2 -0.15 +ATOM H41 HGA4 0.15 +ATOM C5 CG2DC3 -0.42 +ATOM H51 HGA5 0.21 +ATOM H52 HGA5 0.21 + +BOND C1 H11 C1 H12 C1 H13 +BOND C1 N2 N2 H21 N2 C3 C3 H31 +BOND C3 C4 C4 H41 +BOND C4 C5 C5 H51 C5 H52 +IMPR C3 C4 N2 H31 + +IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC N2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C1 N2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *N2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC H51 C4 *C5 H52 0.0000 0.00 180.00 0.00 0.0000 + +!/home/alex/param/general/Cyprus/toppar +!toppar_all22_flavopyridol_apr05.str +!piperidine models only + +RESI PIP1 1.00 ! C6H14N N-methyl piperidinium + !methyl axial to ring + !Note that PIP1 and 2 only differ by the configuration about the N +GROUP +ATOM C1 CG334 0.15 +ATOM H1A HGA3 0.09 +ATOM H1B HGA3 0.09 ! C15--C16 +ATOM H1C HGA3 0.09 ! / \ +ATOM N1 NG3P1 -0.40 ! C14 (+) N1--C1 +ATOM HNA HGP2 0.32 ! \ / +ATOM C12 CG324 0.15 ! C13--C12 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +ATOM C16 CG324 0.15 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C13 CG321 -0.18 +ATOM H13A HGA2 0.09 +ATOM H13B HGA2 0.09 +GROUP +ATOM C14 CG321 -0.18 +ATOM H14A HGA2 0.09 +ATOM H14B HGA2 0.09 +GROUP +ATOM C15 CG321 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +BOND C1 H1A C1 H1B C1 H1C C1 N1 +BOND N1 HNA +BOND N1 C16 N1 C12 C12 H12A C12 H12B +BOND C12 C13 C13 H13A C13 H13B +BOND C13 C14 C14 H14A C14 H14B C14 C15 +BOND C15 H15A C15 H15B C15 C16 C16 H16A +BOND C16 H16B + +IC C16 N1 C12 C13 0.0000 0.00 -60.00 0.00 0.0000 +IC N1 C12 C13 C14 0.0000 0.00 60.00 0.00 0.0000 +IC C12 C13 C14 C15 0.0000 0.00 -60.00 0.00 0.0000 +IC C13 C14 C15 C16 0.0000 0.00 60.00 0.00 0.0000 +IC C12 C16 *N1 C1 0.0000 0.00 -120.00 0.00 0.0000 +IC H1A N1 *C1 H1B 0.0000 0.00 120.00 0.00 0.0000 +IC H1A N1 *C1 H1C 0.0000 0.00 -120.00 0.00 0.0000 +IC H1A C1 N1 C16 0.0000 0.00 180.00 0.00 0.0000 +IC C16 C1 *N1 C12 0.0000 0.00 -120.00 0.00 0.0000 +IC C12 C1 *N1 HNA 0.0000 0.00 -120.00 0.00 0.0000 +IC C13 N1 *C12 H12A 0.0000 0.00 120.00 0.00 0.0000 +IC H12A N1 *C12 H12B 0.0000 0.00 120.00 0.00 0.0000 +IC C15 N1 *C16 H16A 0.0000 0.00 120.00 0.00 0.0000 +IC C15 N1 *C16 H16B 0.0000 0.00 -120.00 0.00 0.0000 +IC C14 C12 *C13 H13A 0.0000 0.00 120.00 0.00 0.0000 +IC H13A C12 *C13 H13B 0.0000 0.00 120.00 0.00 0.0000 +IC C15 C13 *C14 H14A 0.0000 0.00 -120.00 0.00 0.0000 +IC H14A C13 *C14 H14B 0.0000 0.00 -120.00 0.00 0.0000 +IC C14 C16 *C15 H15A 0.0000 0.00 120.00 0.00 0.0000 +IC C14 C16 *C15 H15B 0.0000 0.00 -120.00 0.00 0.0000 + +PATCH FIRST NONE LAST NONE + + +RESI PIP2 1.00 ! C6H14N N-methyl piperidinium + !methyl equitorial to ring +GROUP +ATOM C1 CG334 0.15 +ATOM H1A HGA3 0.09 +ATOM H1B HGA3 0.09 ! C15--C16 +ATOM H1C HGA3 0.09 ! / \ +ATOM N1 NG3P1 -0.40 ! C14 (+) N1--C1 +ATOM HNA HGP2 0.32 ! \ / +ATOM C12 CG324 0.15 ! C13--C12 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +ATOM C16 CG324 0.15 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C13 CG321 -0.18 +ATOM H13A HGA2 0.09 +ATOM H13B HGA2 0.09 +GROUP +ATOM C14 CG321 -0.18 +ATOM H14A HGA2 0.09 +ATOM H14B HGA2 0.09 +GROUP +ATOM C15 CG321 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +BOND C1 H1A C1 H1B C1 H1C C1 N1 +BOND N1 HNA +BOND N1 C16 N1 C12 C12 H12A C12 H12B +BOND C12 C13 C13 H13A C13 H13B +BOND C13 C14 C14 H14A C14 H14B C14 C15 +BOND C15 H15A C15 H15B C15 C16 C16 H16A +BOND C16 H16B + +IC C16 N1 C12 C13 0.0000 0.00 -60.00 0.00 0.0000 +IC N1 C12 C13 C14 0.0000 0.00 60.00 0.00 0.0000 +IC C12 C13 C14 C15 0.0000 0.00 -60.00 0.00 0.0000 +IC C13 C14 C15 C16 0.0000 0.00 60.00 0.00 0.0000 +IC C12 C16 *N1 C1 0.0000 0.00 120.00 0.00 0.0000 +IC H1A N1 *C1 H1B 0.0000 0.00 120.00 0.00 0.0000 +IC H1A N1 *C1 H1C 0.0000 0.00 -120.00 0.00 0.0000 +IC H1A C1 N1 C16 0.0000 0.00 180.00 0.00 0.0000 +IC C16 C1 *N1 C12 0.0000 0.00 -120.00 0.00 0.0000 +IC C12 C1 *N1 HNA 0.0000 0.00 120.00 0.00 0.0000 +IC C13 N1 *C12 H12A 0.0000 0.00 120.00 0.00 0.0000 +IC H12A N1 *C12 H12B 0.0000 0.00 120.00 0.00 0.0000 +IC C15 N1 *C16 H16A 0.0000 0.00 120.00 0.00 0.0000 +IC C15 N1 *C16 H16B 0.0000 0.00 -120.00 0.00 0.0000 +IC C14 C12 *C13 H13A 0.0000 0.00 120.00 0.00 0.0000 +IC H13A C12 *C13 H13B 0.0000 0.00 120.00 0.00 0.0000 +IC C15 C13 *C14 H14A 0.0000 0.00 -120.00 0.00 0.0000 +IC H14A C13 *C14 H14B 0.0000 0.00 -120.00 0.00 0.0000 +IC C14 C16 *C15 H15A 0.0000 0.00 120.00 0.00 0.0000 +IC C14 C16 *C15 H15B 0.0000 0.00 -120.00 0.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI PIP3 1.00 ! C6H14NO 3-hydroxy-N-methyl piperidinium +GROUP +ATOM C1 CG334 0.15 ! group charge should be 1.0 +ATOM H1A HGA3 0.09 +ATOM H1B HGA3 0.09 ! C15--C16 +ATOM H1C HGA3 0.09 ! / \ +ATOM N1 NG3P1 -0.40 ! ----C14 (+) N1--C1 +ATOM HNA HGP2 0.32 ! \ / +ATOM C12 CG324 0.15 ! C13--C12 +ATOM H12A HGA2 0.09 ! / +ATOM H12B HGA2 0.09 ! H-O3 +ATOM C16 CG324 0.15 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C13 CG311 0.14 +ATOM H13 HGA1 0.09 +ATOM O3 OG311 -0.65 +ATOM HO3 HGP1 0.42 +GROUP +ATOM C14 CG321 -0.18 +ATOM H14A HGA2 0.09 +ATOM H14B HGA2 0.09 +GROUP +ATOM C15 CG321 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +BOND C1 H1A C1 H1B C1 H1C C1 N1 +BOND N1 HNA +BOND N1 C16 N1 C12 C12 H12A C12 H12B +BOND C12 C13 C13 H13 C13 O3 O3 HO3 +BOND C13 C14 C14 H14A C14 H14B C14 C15 +BOND C15 H15A C15 H15B C15 C16 C16 H16A +BOND C16 H16B +IC C14 C15 C16 N1 .0000 .00 -60.00 .00 .0000 +IC C15 C16 N1 C12 .0000 .00 60.00 .00 .0000 +IC C16 N1 C12 C13 .0000 .00 -60.00 .00 .0000 +IC N1 C12 C13 C14 .0000 .00 60.00 .00 .0000 +IC C12 C16 *N1 C1 .0000 .00 120.00 .00 .0000 +IC C12 C16 *N1 HNA .0000 .00 -120.00 .00 .0000 +IC C16 N1 C1 H1A .0000 .00 120.00 .00 .0000 +IC H1A N1 *C1 H1B .0000 .00 120.00 .00 .0000 +IC H1A N1 *C1 H1C .0000 .00 -120.00 .00 .0000 +IC C13 N1 *C12 H12A .0000 .00 120.00 .00 .0000 +IC C13 N1 *C12 H12B .0000 .00 -120.00 .00 .0000 +IC C15 N1 *C16 H16A .0000 .00 120.00 .00 .0000 +IC C15 N1 *C16 H16B .0000 .00 -120.00 .00 .0000 +IC C12 C14 *C13 O3 .0000 .00 120.00 .00 .0000 +IC C12 C14 *C13 H13 .0000 .00 -120.00 .00 .0000 +IC C12 C13 O3 HO3 .0000 .00 60.00 .00 .0000 +IC C15 C13 *C14 H14A .0000 .00 120.00 .00 .0000 +IC C15 C13 *C14 H14B .0000 .00 -120.00 .00 .0000 +IC C14 C16 *C15 H15A .0000 .00 120.00 .00 .0000 +IC C14 C16 *C15 H15B .0000 .00 -120.00 .00 .0000 +PATCH FIRST NONE LAST NONE + + +!RESI DUM 0.00 ! DUMMY ATOM +!GROUP +!ATOM DUM DUM 0.00 +!PATCHING FIRST NONE LAST NONE + +!RESI HE 0.00 ! helium +!GROUP +!ATOM HE HE 0.00 +!PATCHING FIRST NONE LAST NONE + +!RESI NE 0.00 ! neon +!GROUP +!ATOM NE NE 0.00 +!PATCHING FIRST NONE LAST NONE + +!adm jr(?), july2006 +RESI ALF4 -1.00 ! AlF4 Aluminum tetraflouride, tetrahedral geometry +GROUP +ATOM AL1 ALG1 1.16 +ATOM F1 FGP1 -0.54 +ATOM F2 FGP1 -0.54 +ATOM F3 FGP1 -0.54 +ATOM F4 FGP1 -0.54 + +BOND AL1 F1 AL1 F2 AL1 F3 AL1 F4 + +IC F2 F1 *AL1 F3 0.0000 0.00 120.00 0.00 0.0000 +IC F2 F1 *AL1 F4 0.0000 0.00 -120.00 0.00 0.0000 + +RESI FLUB 0.00 ! C6H5F fluorobenzene, adm jr. +GROUP ! atom numbering based on difluorotoluene +ATOM C1 CG2R61 -0.10 +ATOM H1 HGR62 0.15 ! H5 H4 +ATOM C2 CG2R61 -0.115 ! \ ___ / +ATOM H2 HGR61 0.115 ! C5---C4 +ATOM C3 CG2R61 -0.115 ! / \ +ATOM H3 HGR61 0.115 ! F6--C6 C3--H3 +ATOM C4 CG2R61 -0.115 ! \\ // +ATOM H4 HGR61 0.115 ! C1---C2 +ATOM C5 CG2R61 -0.10 ! / \ +ATOM H5 HGR62 0.15 ! H1 H2 +ATOM C6 CG2R66 0.11 +ATOM F6 FGR1 -0.21 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 +BOND C6 C1 C6 F6 +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C1 *C6 F6 0.0000 0.00 180.00 0.00 0.0000 + +RESI BROB 0.000 ! C6H5Br bromobenzene +GROUP +ATOM C1 CG2R61 -0.06 +ATOM H1 HGR62 0.15 ! H5 H4 +ATOM C2 CG2R61 -0.115 ! \ ___ / +ATOM H2 HGR61 0.115 ! C5---C4 +ATOM C3 CG2R61 -0.115 ! / \ +ATOM H3 HGR61 0.115 ! BR--C6 C3--H3 +ATOM C4 CG2R61 -0.115 ! \\ // +ATOM H4 HGR61 0.115 ! C1---C2 +ATOM C5 CG2R61 -0.06 ! / \ +ATOM H5 HGR62 0.15 ! H1 H2 +ATOM C6 CG2R61 -0.08 +ATOM BR BRGR1 -0.10 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 +BOND C6 C1 C6 BR +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C1 *C6 BR 0.0000 0.00 180.00 0.00 0.0000 + +RESI CHLB 0.000 ! C6H5Cl compound # : chlorobenzene +GROUP +ATOM C1 CG2R61 -0.10 +ATOM H1 HGR62 0.15 ! H5 H4 +ATOM C2 CG2R61 -0.115 ! \ ___ / +ATOM H2 HGR61 0.115 ! C5---C4 +ATOM C3 CG2R61 -0.115 ! / \ +ATOM H3 HGR61 0.115 ! CL--C6 C3--H3 +ATOM C4 CG2R61 -0.115 ! \\ // +ATOM H4 HGR61 0.115 ! C1---C2 +ATOM C5 CG2R61 -0.10 ! / \ +ATOM H5 HGR62 0.15 ! H1 H2 +ATOM C6 CG2R61 0.03 +ATOM CL CLGR1 -0.13 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 +BOND C6 C1 C6 CL +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C1 *C6 CL 0.0000 0.00 180.00 0.00 0.0000 + +RESI IODB 0.000 ! C6H5I iodobenzene +GROUP +ATOM C1 CG2R61 -0.06 +ATOM H1 HGR62 0.14 ! H5 H4 +ATOM C2 CG2R61 -0.115 ! \ ___ / +ATOM H2 HGR61 0.115 ! C5---C4 +ATOM C3 CG2R61 -0.115 ! / \ +ATOM H3 HGR61 0.115 ! I--C6 C3--H3 +ATOM C4 CG2R61 -0.115 ! \\ // +ATOM H4 HGR61 0.115 ! C1---C2 +ATOM C5 CG2R61 -0.06 ! / \ +ATOM H5 HGR62 0.14 ! H1 H2 +ATOM C6 CG2R61 -0.08 +ATOM I6 IGR1 -0.08 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 +BOND C6 C1 C6 I6 +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000 + +RESI UREA 0.00 ! CH4N2O Urea, adm +GROUP +ATOM N1 NG2S2 -0.69 +ATOM H11 HGP1 0.34 +ATOM H12 HGP1 0.34 +ATOM C2 CG2O6 0.60 +ATOM O2 OG2D1 -0.58 +ATOM N3 NG2S2 -0.69 +ATOM H31 HGP1 0.34 +ATOM H32 HGP1 0.34 + +BOND C2 O2 C2 N1 C2 N3 +BOND N1 H11 N1 H12 +BOND N3 H31 N3 H32 +IMPR C2 N1 N3 O2 + +IC O2 C2 N1 H11 0.0000 0.00 0.00 0.00 0.0000 +IC H11 C2 *N1 H12 0.0000 0.00 180.00 0.00 0.0000 +IC H11 N1 C2 N3 0.0000 0.00 180.00 0.00 0.0000 +IC N3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C2 N3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC H31 C2 *N3 H32 0.0000 0.00 180.00 0.00 0.0000 + +RESI PY01 0.000 ! C5H6O 4H-Pyran, maybridge list, adm +GROUP +ATOM O1 OG3R60 -0.32 ! new atom type!! +ATOM C2 CG2D1O -0.04 ! new atom type!! +ATOM H21 HGA4 0.20 ! O1 +ATOM C3 CG2D1 -0.15 ! / \ +ATOM H31 HGA4 0.15 ! H21-C2 C6-H61 +ATOM C4 CG321 -0.18 ! || || +ATOM H41 HGA2 0.09 ! H31-C3 C5-H51 +ATOM H42 HGA2 0.09 ! \ / +ATOM C5 CG2D1 -0.15 ! C4 +ATOM H51 HGA4 0.15 ! / \ +ATOM C6 CG2D1O -0.04 ! H41 H42 +ATOM H61 HGA4 0.20 + +BOND O1 C2 C2 H21 C2 C3 C3 H31 +BOND C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 +BOND C5 C6 C6 H61 C6 O1 + +IC C6 O1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 O1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC C5 O1 *C6 H61 0.0000 0.00 180.00 0.00 0.0000 + +RESI PY02 0.000 ! C5H6O 2H-Pyran, maybridge list, adm +GROUP ! Note use of conjugated C types +ATOM O1 OG3R60 -0.37 +ATOM C2 CG321 0.00 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 ! H21 O1 +ATOM C3 CG2DC2 -0.15 ! \ / \ +ATOM H31 HGA4 0.15 ! H22-C2 C6-H61 +ATOM C4 CG2DC2 -0.15 ! | || +ATOM H41 HGA4 0.15 ! H31-C3 C5-H51 +ATOM C5 CG2DC1 -0.15 ! \\ / +ATOM H51 HGA4 0.15 ! C4 +ATOM C6 CG2D1O 0.00 ! | +ATOM H61 HGA4 0.19 ! H41 + +BOND O1 C2 C2 H21 C2 H22 C2 C3 C3 H31 +BOND C3 C4 C4 H41 C4 C5 C5 H51 +BOND C5 C6 C6 H61 C6 O1 + +!mp2/6-31g* ring +IC C6 O1 C2 C3 0.0000 0.00 51.00 0.00 0.0000 +IC O1 C2 C3 C4 0.0000 0.00 -42.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 8.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 18.00 0.00 0.0000 +IC C4 C5 C6 O1 0.0000 0.00 -8.00 0.00 0.0000 +IC C5 C6 O1 C2 0.0000 0.00 -27.00 0.00 0.0000 +IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 O1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC C5 O1 *C6 H61 0.0000 0.00 180.00 0.00 0.0000 + +RESI NITB 0.000 ! C6H5NO2 nitrobenzene +GROUP +ATOM C1 CG2R61 -0.18 +ATOM H1 HGR61 0.16 ! H5 H4 +ATOM C2 CG2R61 -0.115 ! \ ___ / +ATOM H2 HGR61 0.115 ! O6A C5---C4 +ATOM C3 CG2R61 -0.115 ! \ + / \ +ATOM H3 HGR61 0.115 ! - N6--C6 C3--H3 +ATOM C4 CG2R61 -0.115 ! / \\ // +ATOM H4 HGR61 0.115 ! O6B C1---C2 +ATOM C5 CG2R61 -0.18 ! / \ +ATOM H5 HGR61 0.16 ! H1 H2 +ATOM C6 CG2R61 0.32 +ATOM N6 NG2O1 0.40 +ATOM O6A OG2N1 -0.34 +ATOM O6B OG2N1 -0.34 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 +BOND C6 C1 C6 N6 N6 O6A N6 O6B +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C1 *C6 N6 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C6 N6 O6A 0.0000 0.00 180.00 0.00 0.0000 +IC O6A C6 *N6 O6B 0.0000 0.00 180.00 0.00 0.0000 + +RESI PYRL 0.000 ! C4H5N pyrrole +GROUP ! H2 H1 +ATOM C1 CG2R51 -0.04 ! \ ____ / +ATOM H1 HGR52 0.14 ! C2----C1 +ATOM C2 CG2R51 -0.25 ! | \ +ATOM H2 HGR51 0.15 ! | N5--H5 +ATOM C3 CG2R51 -0.25 ! |____ / +ATOM H3 HGR51 0.15 ! C3----C4 +ATOM C4 CG2R51 -0.04 ! / \ +ATOM H4 HGR52 0.14 ! H3 H4 +ATOM N5 NG2R51 -0.35 +ATOM H5 HGP1 0.35 +BOND C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 +BOND C3 C4 C4 H4 C4 N5 N5 H5 N5 C1 +IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC N5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000 + +RESI FURA 0.00 ! C4H4O furan +GROUP ! H2 H1 +ATOM C1 CG2R51 0.10 ! \ ____ / +ATOM H1 HGR52 0.14 ! C2----C1 +ATOM C2 CG2R51 -0.25 ! | \ +ATOM H2 HGR51 0.15 ! | O5 +ATOM C3 CG2R51 -0.25 ! |____ / +ATOM H3 HGR51 0.15 ! C3----C4 +ATOM C4 CG2R51 0.10 ! / \ +ATOM H4 HGR52 0.14 ! H3 H4 +ATOM O5 OG2R50 -0.28 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 H3 C3 C4 C4 H4 C4 O5 O5 C1 +IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC O5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC O5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 + +RESI THIP 0.000 ! C4H4S thiophene +GROUP +ATOM C1 CG2R51 -0.06 ! H2 H1 +ATOM H1 HGR52 0.18 ! \ ____ / +ATOM C2 CG2R51 -0.24 ! C2----C1 +ATOM H2 HGR51 0.17 ! | \ +ATOM C3 CG2R51 -0.24 ! | S5 +ATOM H3 HGR51 0.17 ! |____ / +ATOM C4 CG2R51 -0.06 ! C3----C4 +ATOM H4 HGR52 0.18 ! / \ +ATOM S5 SG2R50 -0.10 ! H3 H4 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 H3 C3 C4 C4 H4 C4 S5 S5 C1 +IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC S5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC S5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 + +RESI OXAZ 0.000 ! C3H3NO oxazole +GROUP ! H2 H1 +ATOM C1 CG2R51 0.11 ! \ ____ / +ATOM H1 HGR52 0.12 ! C2----C1 +ATOM C2 CG2R51 0.15 ! | \ +ATOM H2 HGR52 0.11 ! | O5 +ATOM N3 NG2R50 -0.61 ! |____ / +ATOM C4 CG2R53 0.22 ! N3----C4 +ATOM H4 HGR52 0.19 ! \ +ATOM O5 OG2R50 -0.29 ! H4 +BOND C1 H1 C1 C2 C2 H2 C2 N3 +BOND N3 C4 C4 H4 C4 O5 O5 C1 +IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC O5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 +IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC O5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 + +RESI ISOX 0.000 ! C3H3NO isoxazole +GROUP ! H2 H1 +ATOM C1 CG2R51 0.28 ! \ ____ / +ATOM H1 HGR52 0.13 ! C2----C1 +ATOM C2 CG2R51 -0.43 ! | \ +ATOM H2 HGR51 0.18 ! | O5 +ATOM C3 CG2R52 0.35 ! |____ / +ATOM H3 HGR52 0.11 ! C3----N4 +ATOM N4 NG2R50 -0.45 ! / +ATOM O5 OG2R50 -0.17 ! H3 + +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 N4 C3 H3 N4 O5 O5 C1 +IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC O5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 + +RESI THAZ 0.000 ! C3H3NS thiazole +GROUP ! H2 H1 +ATOM C1 CG2R51 -0.30 ! \ ____ / +ATOM H1 HGR52 0.21 ! C2----C1 +ATOM C2 CG2R51 0.20 ! | \ +ATOM H2 HGR52 0.13 ! | S5 +ATOM N3 NG2R50 -0.61 ! |____ / +ATOM C4 CG2R53 0.22 ! N3----C4 +ATOM H4 HGR52 0.14 ! \ +ATOM S5 SG2R50 0.01 ! H4 +BOND C1 H1 C1 C2 C2 H2 C2 N3 +BOND N3 C4 C4 H4 C4 S5 S5 C1 +IC C1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC S5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 +IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC S5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 + +RESI ISOT 0.000 ! C3H3NS isothiazole +GROUP ! H2 H1 +ATOM C1 CG2R51 -0.04 ! \ ____ / +ATOM H1 HGR52 0.16 ! C2----C1 +ATOM C2 CG2R51 -0.20 ! | \ +ATOM H2 HGR51 0.13 ! | S5 +ATOM C3 CG2R52 0.23 ! |____ / +ATOM H3 HGR52 0.11 ! C3----N4 +ATOM N4 NG2R50 -0.53 ! / +ATOM S5 SG2R50 0.14 ! H3 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 N4 C3 H3 N4 S5 S5 C1 +IC S5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 + +RESI PYRZ 0.000 ! C3H4N2 pyrazole +GROUP +ATOM C1 CG2R51 -0.03 ! H2 H1 +ATOM H1 HGR52 0.15 ! \ ____ / +ATOM C2 CG2R51 -0.24 ! C2----C1 +ATOM H2 HGR51 0.14 ! | \ +ATOM C3 CG2R52 0.14 ! | N5--H5 +ATOM H3 HGR52 0.13 ! |____ / +ATOM N4 NG2R50 -0.57 ! C3----N4 +ATOM N5 NG2R51 -0.05 ! / +ATOM H5 HGP1 0.33 ! H3 +BOND C1 H1 C1 C2 C2 H2 C2 C3 +BOND C3 H3 C3 N4 N4 N5 N5 H5 N5 C1 +IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC N5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000 + +RESI OXAD 0.000 ! C2H2N2O oxadiazole123 +GROUP ! H2 H1 +ATOM C1 CG2R51 0.17 ! \ ____ / +ATOM H1 HGR52 0.14 ! C2----C1 +ATOM C2 CG2R51 0.19 ! | \ +ATOM H2 HGR52 0.10 ! | O5 +ATOM N3 NG2R50 -0.32 ! |____ / +ATOM N4 NG2R50 -0.10 ! N3----N4 +ATOM O5 OG2R50 -0.18 +BOND C1 H1 C1 C2 C2 H2 C2 N3 +BOND N3 N4 N4 O5 O5 C1 +IC C1 C2 N3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N3 N4 O5 0.0000 0.00 0.00 0.00 0.0000 +IC N3 N4 O5 C1 0.0000 0.00 0.00 0.00 0.0000 +IC O5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 +IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 + +RESI TRZ3 0.000 ! C2H3N3 triazole123 +GROUP ! H2 H1 +ATOM C1 CG2R51 -0.35 ! \ ____ / +ATOM H1 HGR52 0.20 ! C2----C1 +ATOM C2 CG2R51 0.25 ! | \ +ATOM H2 HGR52 0.11 ! | N5--H5 +ATOM N3 NG2R50 -0.41 ! |____ / +ATOM N4 NG2R50 -0.37 ! N3----N4 +ATOM N5 NG2R51 0.28 +ATOM H5 HGP1 0.29 +BOND C1 H1 C1 C2 C2 H2 C2 N3 +BOND N3 N4 N4 N5 N5 H5 N5 C1 +IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 +IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 N3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000 + +RESI PYRD 0.000 ! C4H4N2 pyridazine +GROUP +ATOM N1 NG2R62 -0.44 +ATOM N2 NG2R62 -0.44 ! H5 H6 +ATOM C3 CG2R61 0.31 ! \ / +ATOM H3 HGR62 0.11 ! C5----C6 +ATOM C4 CG2R61 -0.16 ! / \ +ATOM H4 HGR61 0.18 ! H4--C4 N1 +ATOM C5 CG2R61 -0.16 ! \\ // +ATOM H5 HGR61 0.18 ! C3----N2 +ATOM C6 CG2R61 0.31 ! / +ATOM H6 HGR62 0.11 ! H3 + +BOND N1 N2 N2 C3 C3 C4 C4 C5 C5 C6 C6 N1 +BOND C3 H3 C4 H4 C5 H5 C6 H6 + +IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC N2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C6 N1 N2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 + + +RESI PYZN 0.000 ! C4H4N2 pyrazine +GROUP +ATOM N1 NG2R60 -0.56 ! H5 H6 +ATOM C2 CG2R61 0.18 ! \ ____ / +ATOM H2 HGR62 0.10 ! C5----C6 +ATOM C3 CG2R61 0.18 ! / \ +ATOM H3 HGR62 0.10 ! N4 N1 +ATOM N4 NG2R60 -0.56 ! \\ // +ATOM C5 CG2R61 0.18 ! C3----C2 +ATOM H5 HGR62 0.10 ! / \ +ATOM C6 CG2R61 0.18 ! H3 H2 +ATOM H6 HGR62 0.10 +BOND C6 H6 C6 C5 C5 H5 C5 N4 N4 C3 +BOND C3 H3 C3 C2 C2 H2 C2 N1 N1 C6 +IC N1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 N4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N1 C6 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C6 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 + + +RESI PYRM 0.00 ! C4H4N2 pyrimidine +GROUP +ATOM N1 NG2R62 -0.73 ! H5 H6 +ATOM C2 CG2R64 0.50 ! \ ___ / +ATOM H2 HGR62 0.14 ! C5---C6 +ATOM N3 NG2R62 -0.73 ! / \ +ATOM C4 CG2R61 0.29 ! H4--C4 N1 +ATOM H4 HGR62 0.12 ! \\ // +ATOM C5 CG2R61 -0.115 ! N3---C2 +ATOM H5 HGR61 0.115 ! \ +ATOM C6 CG2R61 0.29 ! H2 +ATOM H6 HGR62 0.12 + +BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 +BOND C2 H2 C4 H4 C5 H5 C6 H6 + +IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC N3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 +IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 + +RESI TRIA 0.00 ! C3H3N3 1,3,5-triazine +GROUP +ATOM N1 NG2R62 -0.88 ! H6 +ATOM C2 CG2R64 0.78 ! ___ / +ATOM H2 HGR62 0.10 ! N5---C6 +ATOM N3 NG2R62 -0.88 ! / \ +ATOM C4 CG2R64 0.78 ! H4--C4 N1 +ATOM H4 HGR62 0.10 ! \\ // +ATOM N5 NG2R62 -0.88 ! N3---C2 +ATOM C6 CG2R64 0.78 ! \ +ATOM H6 HGR62 0.10 ! H2 + +BOND C6 H6 C6 N5 N5 C4 C4 H4 C4 N3 +BOND N3 C2 C2 H2 C2 N1 N1 C6 + +IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N3 C4 N5 0.0000 0.00 0.00 0.00 0.0000 +IC N3 C4 N5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 +IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC N5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 + +RESI TRIB 0.00 ! C3H3N3 1,2,4-triazine +GROUP +ATOM N1 NG2R62 -0.41 ! H5 H6 +ATOM N2 NG2R62 -0.53 ! \ ___ / +ATOM C3 CG2R64 0.72 ! C5---C6 +ATOM H3 HGR62 0.09 ! / \ +ATOM N4 NG2R62 -0.75 ! N4 N1 +ATOM C5 CG2R61 0.36 ! \\ // +ATOM H5 HGR62 0.09 ! C3---N2 +ATOM C6 CG2R61 0.36 ! / +ATOM H6 HGR62 0.07 ! H3 + + +BOND N1 N2 N2 C3 C3 N4 N4 C5 C5 C6 C6 N1 +BOND C3 H3 C5 H5 C6 H6 + +IC C6 N1 N2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC N2 C3 N4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC N4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 + +RESI THP 0.00 ! C5H10O tetrahydropyran sng +GROUP +ATOM O1 OG3C61 -0.40 +ATOM C2 CG321 0.02 ! O1 +ATOM H21 HGA2 0.09 ! / \ +ATOM H22 HGA2 0.09 ! C6 C2 +ATOM C6 CG321 0.02 ! | | +ATOM H61 HGA2 0.09 ! C5 C3 +ATOM H62 HGA2 0.09 ! \ / +GROUP ! C4 +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +ATOM C5 CG321 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +IC C6 O1 C2 C3 0.0000 0.00 -60.00 0.00 0.0000 +IC O1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000 +IC C2 O1 C6 C5 0.0000 0.00 60.00 0.00 0.0000 +IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 + +BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 O1 +BOND C2 H21 C2 H22 +BOND C3 H31 C3 H32 +BOND C4 H41 C4 H42 +BOND C5 H51 C5 H52 +BOND C6 H61 C6 H62 + +PATC FIRS NONE LAST NONE + +RESI DIOX 0.00 ! C4H8O2 dioxane14 +GROUP +ATOM O1 OG3C61 -0.40 +ATOM C2 CG321 0.02 +ATOM H21 HGA2 0.09 ! H52 H61 H62 +ATOM H22 HGA2 0.09 ! \ \ / +ATOM C3 CG321 0.02 ! H51--C5---C6 +ATOM H31 HGA2 0.09 ! / \ +ATOM H32 HGA2 0.09 ! O4 O1 +ATOM O4 OG3C61 -0.40 ! \ / +ATOM C5 CG321 0.02 ! H31--C3---C2 +ATOM H51 HGA2 0.09 ! / / \ +ATOM H52 HGA2 0.09 ! H32 H21 H22 +ATOM C6 CG321 0.02 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 + +BOND O1 C2 C2 C3 C3 O4 O4 C5 C5 C6 C6 O1 +BOND C2 H21 C2 H22 C3 H31 C3 H32 +BOND C6 H61 C6 H62 C5 H51 C5 H52 + +IC O1 C2 C3 O4 0.0000 0.00 60.00 0.00 0.0000 +IC C2 C3 O4 C5 0.0000 0.00 -60.00 0.00 0.0000 +IC C3 O4 C5 C6 0.0000 0.00 60.00 0.00 0.0000 +IC O4 C5 C6 O1 0.0000 0.00 -60.00 0.00 0.0000 +IC O1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 O4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 O4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC O4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC O4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 + +RESI DIXB 0.00 ! C4H8O2 1,3-dioxane +GROUP +ATOM O1 OG3C61 -0.40 +ATOM C2 CG321 0.22 +ATOM H21 HGA2 0.09 ! H52 H61 H62 +ATOM H22 HGA2 0.09 ! \ \ / +ATOM O3 OG3C61 -0.40 ! H51--C5---C6 +ATOM C4 CG321 0.02 ! / \ +ATOM H41 HGA2 0.09 ! H42-C4 O1 +ATOM H42 HGA2 0.09 ! / \ / +ATOM C5 CG321 -0.18 ! H41 O3---C2 +ATOM H51 HGA2 0.09 ! / \ +ATOM H52 HGA2 0.09 ! H21 H22 +ATOM C6 CG321 0.02 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 + +BOND O1 C2 C2 O3 O3 C4 C4 C5 C5 C6 C6 O1 +BOND C2 H21 C2 H22 C4 H41 C4 H42 +BOND C6 H61 C6 H62 C5 H51 C5 H52 + +IC C6 O1 C2 O3 0.0000 0.00 -60.00 0.00 0.0000 +IC O1 C2 O3 C4 0.0000 0.00 60.00 0.00 0.0000 +IC C2 O3 C4 C5 0.0000 0.00 60.00 0.00 0.0000 +IC O3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 O3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 O3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C6 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 + +RESI PIP 1.00 ! C5H12N piperidine +GROUP +ATOM N1 NG3P2 -0.40 +ATOM H11 HGP2 0.32 +ATOM H12 HGP2 0.32 ! C5---C6 H11 +ATOM C2 CG324 0.20 ! / \ / +ATOM H21 HGA2 0.09 ! C4 (+) N1 +ATOM H22 HGA2 0.09 ! \ / \ +ATOM C6 CG324 0.20 ! C3---C2 H12 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 +GROUP +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG321 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1 +BOND N1 H11 N1 H12 +BOND C2 H21 C2 H22 +BOND C3 H31 C3 H32 +BOND C4 H41 C4 H42 +BOND C5 H51 C5 H52 +BOND C6 H61 C6 H62 + +IC C6 N1 C2 C3 0.0000 0.00 -60.00 0.00 0.0000 +IC N1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000 +IC C2 N1 C6 C5 0.0000 0.00 60.00 0.00 0.0000 +IC C2 C6 *N1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C6 *N1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 N1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 N1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 N1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 + +RESI THPS 0.00 ! C5H10S tetrahydro-thiopyran (thiane) +GROUP +ATOM S1 SG311 -0.24 ! from ethylmethylsulfide (-0.09) +ATOM C2 CG321 -0.06 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG321 -0.18 ! H52 H61 H62 +ATOM H31 HGA2 0.09 ! \ \ / +ATOM H32 HGA2 0.09 ! H51--C5---C6 +ATOM C4 CG321 -0.18 ! H41 / \ +ATOM H41 HGA2 0.09 ! \ / \ +ATOM H42 HGA2 0.09 ! C4 S1 +ATOM C5 CG321 -0.18 ! / \ / +ATOM H51 HGA2 0.09 ! H42 \ / +ATOM H52 HGA2 0.09 ! H31--C3---C2 +ATOM C6 CG321 -0.06 ! / / \ +ATOM H61 HGA2 0.09 ! H32 H21 H22 +ATOM H62 HGA2 0.09 + +BOND S1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 S1 +BOND C2 H21 C2 H22 C3 H31 C3 H32 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND C6 H61 C6 H62 + +IC S1 C2 C3 C4 0.0000 0.00 -60.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 60.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 -60.00 0.00 0.0000 +IC C6 S1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 +IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C6 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 + +RESI DITH 0.00 ! C4H8S2 1,4-dithiane +GROUP +ATOM S1 SG311 -0.22 ! from ethylmethylsulfide (-0.09) +ATOM C2 CG321 -0.07 +ATOM H21 HGA2 0.09 ! H52 H61 H62 +ATOM H22 HGA2 0.09 ! \ \ / +ATOM C3 CG321 -0.07 ! H51--C5---C6 +ATOM H31 HGA2 0.09 ! / \ +ATOM H32 HGA2 0.09 ! / \ +ATOM S4 SG311 -0.22 ! S4 S1 +ATOM C5 CG321 -0.07 ! \ / +ATOM H51 HGA2 0.09 ! \ / +ATOM H52 HGA2 0.09 ! H31--C3---C2 +ATOM C6 CG321 -0.07 ! / / \ +ATOM H61 HGA2 0.09 ! H32 H21 H22 +ATOM H62 HGA2 0.09 + +BOND S1 C2 C2 C3 C3 S4 S4 C5 C5 C6 C6 S1 +BOND C2 H21 C2 H22 C3 H31 C3 H32 +BOND C5 H51 C5 H52 +BOND C6 H61 C6 H62 + +IC S1 C2 C3 S4 0.0000 0.00 -60.00 0.00 0.0000 +IC C2 C3 S4 C5 0.0000 0.00 60.00 0.00 0.0000 +IC C3 S4 C5 C6 0.0000 0.00 -60.00 0.00 0.0000 +IC C6 S1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 +IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC S4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC S4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 S4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C6 S4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 + +RESI TRIT 0.00 ! C3H6S3 trithiane135 +GROUP +ATOM S1 SG311 -0.18 +ATOM C2 CG321 0.00 ! H61 H62 +ATOM H21 HGA2 0.09 ! \ / +ATOM H22 HGA2 0.09 ! H41 S5---C6 +ATOM S3 SG311 -0.18 ! \ / \ +ATOM C4 CG321 0.00 ! C4 S1 +ATOM H41 HGA2 0.09 ! / \ / +ATOM H42 HGA2 0.09 ! H42 S3---C2 +ATOM S5 SG311 -0.18 ! / \ +ATOM C6 CG321 0.00 ! H21 H22 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 + +BOND S1 C2 C2 S3 S3 C4 C4 S5 S5 C6 C6 S1 +BOND C2 H21 C2 H22 C4 H41 C4 H42 +BOND C6 H61 C6 H62 + +IC S1 C2 S3 C4 0.0000 0.00 60.00 0.00 0.0000 +IC C2 S3 C4 S5 0.0000 0.00 -60.00 0.00 0.0000 +IC S3 C4 S5 C6 0.0000 0.00 60.00 0.00 0.0000 +IC C6 S1 C2 S3 0.0000 0.00 -60.00 0.00 0.0000 +IC S3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC S3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC S5 S3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC S5 S3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC S5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC S5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 + +RESI MORP 1.00 ! C4H10NO morpholine +ATOM O1 OG3C61 -0.28 +ATOM C2 CG321 -0.04 +ATOM H21 HGA2 0.09 ! H52 H61 H62 +ATOM H22 HGA2 0.09 ! \ \ / +ATOM C3 CG324 0.20 ! H51--C5---C6 +ATOM H31 HGA2 0.09 !H41 / \ +ATOM H32 HGA2 0.09 ! \ / \ +ATOM N4 NG3P2 -0.46 ! N4 (+) O1 +ATOM H41 HGP2 0.35 ! / \ / +ATOM H42 HGP2 0.35 !H42 \ / +ATOM C5 CG324 0.20 ! H31--C3---C2 +ATOM H51 HGA2 0.09 ! / / \ +ATOM H52 HGA2 0.09 ! H32 H21 H22 +ATOM C6 CG321 -0.04 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 + +BOND O1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 O1 +BOND C2 H21 C2 H22 C3 H31 C3 H32 +BOND N4 H41 N4 H42 +BOND C5 H51 C5 H52 C6 H61 C6 H62 + +IC O1 C2 C3 N4 0.0000 0.00 60.00 0.00 0.0000 +IC C2 C3 N4 C5 0.0000 0.00 -30.00 0.00 0.0000 +IC C3 N4 C5 C6 0.0000 0.00 -30.00 0.00 0.0000 +IC C6 O1 C2 C3 0.0000 0.00 -30.00 0.00 0.0000 +IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC N4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC N4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *N4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *N4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 N4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C6 N4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 + +RESI TMOR 1.00 ! C4H10NS thiomorpholine +ATOM S1 SG311 -0.12 +ATOM C2 CG321 -0.12 +ATOM H21 HGA2 0.09 ! H52 H61 H62 +ATOM H22 HGA2 0.09 ! \ \ / +ATOM C3 CG324 0.20 ! H51--C5---C6 +ATOM H31 HGA2 0.09 !H41 / \ +ATOM H32 HGA2 0.09 ! \ / \ +ATOM N4 NG3P2 -0.40 ! N4 (+) S1 +ATOM H41 HGP2 0.32 ! / \ / +ATOM H42 HGP2 0.32 !H42 \ / +ATOM C5 CG324 0.20 ! H31--C3---C2 +ATOM H51 HGA2 0.09 ! / / \ +ATOM H52 HGA2 0.09 ! H32 H21 H22 +ATOM C6 CG321 -0.12 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 + +BOND S1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 S1 +BOND C2 H21 C2 H22 C3 H31 C3 H32 +BOND N4 H41 N4 H42 +BOND C5 H51 C5 H52 C6 H61 C6 H62 + +IC S1 C2 C3 N4 0.0000 0.00 60.00 0.00 0.0000 +IC C2 C3 N4 C5 0.0000 0.00 -60.00 0.00 0.0000 +IC C3 N4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C6 S1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC N4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC N4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *N4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *N4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 N4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C6 N4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 + +RESI MGU1 0.00 ! C2H7N3 deprotonated methyl-guanidinium +GROUP ! Ne deprotonated +ATOM C CG2N1 0.66 ! H11 H12 +ATOM N1 NG321 -0.60 ! \ / +ATOM H11 HGPAM2 0.29 ! N1 +ATOM H12 HGPAM2 0.29 ! | +ATOM N2 NG321 -0.60 ! C H41 +ATOM H21 HGPAM2 0.29 ! / \\ / +ATOM H22 HGPAM2 0.29 ! H21-N2 N3--C4-H42 +ATOM N3 NG2D1 -0.86 ! | \ +ATOM C4 CG331 -0.03 ! H22 H43 !extra charge on C4 to neutralize +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 +BOND C N1 C N2 C N3 N3 C4 +BOND N1 H11 N1 H12 N2 H21 N2 H22 +BOND C4 H41 C4 H42 C4 H43 +IMPR C N1 N2 N3 + +IC N3 C N1 H11 0.0000 0.00 150.00 0.00 0.0000 +IC H11 C *N1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 N3 *C N2 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C N2 H21 0.0000 0.00 150.00 0.00 0.0000 +IC H21 C *N2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C N3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C N3 C4 H41 0.0000 0.00 -170.00 0.00 0.0000 +IC H41 N3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 N3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI MGU2 0.00 ! C2H7N3 deprotonated methyl-guanidinium +GROUP ! NH1-H12 (outer) deprotonated +ATOM C CG2N1 0.59 +ATOM N1 NG2D1 -0.91 ! H11 +ATOM H11 HGP1 0.37 ! \ +ATOM N2 NG321 -0.60 ! N1 +ATOM H21 HGPAM2 0.33 ! || +ATOM H22 HGPAM2 0.33 ! C H41 +ATOM N3 NG311 -0.54 ! / \ / +ATOM H31 HGPAM1 0.36 ! H21-N2 N3--C4-H42 +ATOM C4 CG331 -0.20 ! | | \ !carbon charge to neutralize +ATOM H41 HGA3 0.09 ! H22 H31 H43 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 +BOND C N1 C N2 C N3 N3 C4 +BOND N1 H11 N2 H21 N2 H22 N3 H31 +BOND C4 H41 C4 H42 C4 H43 +IMPR C N1 N3 N2 + +IC N3 C N1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC N1 N3 *C N2 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C N2 H21 0.0000 0.00 150.00 0.00 0.0000 +IC H21 C *N2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C N3 C4 0.0000 0.00 -120.00 0.00 0.0000 +IC C C4 *N3 H31 0.0000 0.00 -120.00 0.00 0.0000 +IC C N3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC H41 N3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 N3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +!end adm jr(?), jul2006 + +!start adm jr(?), dec2006 +RESI HDZ1 0.00 ! C4H8N2O Hydrazone model compound +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 ! C1 H3 +ATOM H12 HGA3 0.09 ! \ | +ATOM H13 HGA3 0.09 ! C2--N3 H5 +GROUP ! // \ / +ATOM C2 CG2O1 0.58 ! O2 N4=C5 +ATOM O2 OG2D1 -0.49 ! \ +ATOM N3 NG2S1 -0.34 ! C6 +ATOM H3 HGP1 0.31 +ATOM N4 NG2D1 -0.31 +ATOM C5 CG2D1 -0.24 +ATOM H5 HGA4 0.24 +ATOM C6 CG331 -0.02 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 C2 N3 N3 H3 +BOND N3 N4 C5 H5 C5 C6 C6 H61 C6 H62 C6 H63 +BOND N4 C5 +IMPR C2 C1 N3 O2 +IMPR C5 C6 N4 H5 + +IC C1 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H11 C1 C2 N3 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC N3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 +IC H61 C5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 +IC H61 C5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 + + +RESI HDZ2 0.00 ! C16H13N3O2 Hydrazone containing drug-like molecule +GROUP +ATOM HG HGR51 0.14 ! HE3 +ATOM CG CG2R51 -0.17 ! | +ATOM CD2 CG2RC0 0.11 ! HG CE3 +ATOM CD1 CG2R51 -0.15 ! \ / \\ +ATOM HD1 HGR52 0.22 ! CG-----CD2 CZ3-HZ3 +ATOM NE1 NG2R51 -0.51 ! || || | +ATOM HE1 HGP1 0.37 ! CD1 CE2 CH2-HH2 +ATOM CE2 CG2RC0 0.24 ! / \ / \ // +ATOM CE3 CG2R61 -0.25 ! HD1 NE1 CZ2 +ATOM HE3 HGR61 0.17 ! | / +ATOM CZ2 CG2R61 -0.11 ! HE1 / +ATOM CZ3 CG2R61 -0.20 ! / +ATOM HZ3 HGR61 0.14 ! / +ATOM CH2 CG2R61 -0.14 ! / +ATOM HH2 HGR61 0.14 ! ___________/ +GROUP ! \ +ATOM C2 CG2O1 0.58 ! \ H3 +ATOM O2 OG2D1 -0.49 ! \ | +ATOM N3 NG2S1 -0.34 ! C2--N3 H5 +ATOM H3 HGP1 0.31 ! // \ / +ATOM N4 NG2D1 -0.31 ! O2 N4=C5 +ATOM C5 CG2DC1 -0.24 ! \ +ATOM H5 HGA4 0.24 ! ________________\ +! | +!Phenol moiety: P added to atom names to avoid conflicts with indole +! | +ATOM CPG CG2R61 0.25 ! | HPD1 HPE1 +GROUP ! | | | +ATOM CPD1 CG2R61 -0.115 ! | CPD1--CPE1 +ATOM HPD1 HGR61 0.115 ! | // \\ +GROUP ! |--CPG CPZ--OPH +ATOM CPD2 CG2R61 -0.115 ! \ / \ +ATOM HPD2 HGR61 0.115 ! CPD2==CPE2 HPH +GROUP ! | | +ATOM CPE1 CG2R61 -0.115 ! HPD2 HPE2 +ATOM HPE1 HGR61 0.115 +GROUP +ATOM CPE2 CG2R61 -0.115 +ATOM HPE2 HGR61 0.115 +GROUP +ATOM CPZ CG2R61 0.11 +ATOM OPH OG311 -0.53 +ATOM HPH HGP1 0.42 + +!indole section +BOND CG HG CD2 CG NE1 CD1 CZ2 CE2 +BOND CZ3 CH2 CD2 CE3 NE1 CE2 +BOND CD1 HD1 NE1 HE1 CE3 HE3 +BOND CZ3 HZ3 CH2 HH2 +BOND CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 +BOND CZ2 C2 +BOND C2 O2 C2 N3 N3 H3 N3 N4 C5 H5 +BOND N4 C5 C5 CPG +BOND CPD2 CPG CPE1 CPD1 CPZ CPE2 +BOND CPD1 HPD1 CPD2 HPD2 CPE1 HPE1 +BOND CPE2 HPE2 CPZ OPH OPH HPH +BOND CPD1 CPG CPE2 CPD2 CPZ CPE1 +IMPR C2 CZ2 N3 O2 +IMPR C5 CPG N4 H5 + +IC CG CD1 NE1 CE2 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0 +IC CD2 HG *CG CD1 0.0000 0.00 180.00 0.00 0.0000 +IC HG CG CD1 NE1 0.0000 0.00 180.00 0.00 0.0000 +IC NE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CD1 *NE1 HE1 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CG *CD2 CE3 0.0000 0.00 180.00 0.00 0.0000 +IC CG CD2 CE3 CZ3 0.0000 0.00 180.00 0.00 0.0000 +IC CZ3 CD2 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000 +IC CD2 NE1 *CE2 CZ2 0.0000 0.00 180.00 0.00 0.0000 +IC CD2 CE3 CZ3 CH2 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0 +IC CH2 CE3 *CZ3 HZ3 0.0000 0.00 180.00 0.00 0.0000 +IC CZ2 CZ3 *CH2 HH2 0.0000 0.00 180.00 0.00 0.0000 +IC CH2 CE2 *CZ2 C2 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CZ2 C2 N3 0.0000 0.00 180.00 0.00 0.0000 +IC N3 CZ2 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC CZ2 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC N3 N4 C5 CPG 0.0000 0.00 180.00 0.00 0.0000 +IC CPG N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C5 CPG CPD1 0.0000 0.00 180.00 0.00 0.0000 +IC CPD1 C5 *CPG CPD2 0.0000 0.00 180.00 0.00 0.0000 +IC C5 CPG CPD1 CPE1 0.0000 0.00 180.00 0.00 0.0000 +IC CPE1 CPG *CPD1 HPD1 0.0000 0.00 180.00 0.00 0.0000 +IC C5 CPG CPD2 CPE2 0.0000 0.00 180.00 0.00 0.0000 +IC CPE2 CPG *CPD2 HPD2 0.0000 0.00 180.00 0.00 0.0000 +IC CPG CPD1 CPE1 CPZ 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0 +IC CPZ CPD1 *CPE1 HPE1 0.0000 0.00 180.00 0.00 0.0000 +IC CPZ CPD2 *CPE2 HPE2 0.0000 0.00 180.00 0.00 0.0000 +IC CPE2 CPE1 *CPZ OPH 0.0000 0.00 180.00 0.00 0.0000 +IC CPE1 CPZ OPH HPH 0.0000 0.00 180.00 0.00 0.0000 +!end adm jr(?), dec2006 + +!Continuation of Maybridge list, kevo, dec2006 +RESI INDZ 0.00 ! C8H7N indolizine, kevo +GROUP +ATOM C1 CG2R51 -0.28 ! H5 +ATOM H1 HGR51 0.23 ! | +ATOM C2 CG2R51 -0.23 ! H3 C5 +ATOM H2 HGR51 0.19 ! \ / \\ +ATOM C3 CG2R51 0.07 ! C3----N4 C6-H6 +ATOM H3 HGR52 0.14 ! || | | +ATOM N4 NG2RC0 -0.28 ! C2 C9 C7-H7 +ATOM C5 CG2R61 -0.10 ! / \ // \ // +ATOM H5 HGR62 0.24 ! H2 C1 C8 +ATOM C6 CG2R61 -0.14 ! | | +ATOM H6 HGR61 0.17 ! H1 H8 +ATOM C7 CG2R61 -0.15 +ATOM H7 HGR61 0.18 +ATOM C8 CG2R61 -0.22 +ATOM H8 HGR61 0.24 +ATOM C9 CG2RC0 -0.06 + +BOND C1 C2 C2 C3 C3 N4 N4 C9 C9 C1 +BOND N4 C5 C5 C6 C6 C7 C7 C8 C8 C9 +BOND C1 H1 C2 H2 C3 H3 +BOND C5 H5 C6 H6 C7 H7 C8 H8 + +IC C9 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC C3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C9 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C3 *N4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI ISOI 0.00 ! C8H7N isoindole, kevo +GROUP +ATOM HG HGR52 0.15 ! HE3 +ATOM CG CG2R51 -0.16 ! | +ATOM CD2 CG2RC0 0.17 ! HG CE3 +ATOM ND1 NG2R51 -0.29 ! \ _____ / \\ +ATOM HD1 HGP1 0.35 ! CG-----CD2 CZ3-HZ3 +ATOM CE1 CG2R51 -0.16 ! | | | +ATOM HE1 HGR52 0.15 ! ND1 CE2 CH2-HH2 +ATOM CE2 CG2RC0 0.17 ! / \ // \ // +ATOM CE3 CG2R61 -0.36 ! HD1 CE1 CZ2 +ATOM HE3 HGR61 0.23 ! | | +ATOM CZ2 CG2R61 -0.36 ! HE1 HZ2 +ATOM HZ2 HGR61 0.23 +ATOM CZ3 CG2R61 -0.30 +ATOM HZ3 HGR61 0.24 +ATOM CH2 CG2R61 -0.30 +ATOM HH2 HGR61 0.24 + +BOND CD2 CE2 +BOND CE1 ND1 ND1 CG +BOND CD2 CE3 CZ3 CH2 CZ2 CE2 +BOND CE1 HE1 ND1 HD1 CG HG +BOND CE3 HE3 CZ3 HZ3 CH2 HH2 CZ2 HZ2 +DOUBLE CE2 CE1 CG CD2 CE3 CZ3 CH2 CZ2 +DONOR HD1 ND1 + +IC CG ND1 CE1 CE2 0.0000 0.00 0.00 0.00 0.0000 +IC ND1 CG CD2 CE2 0.0000 0.00 0.00 0.00 0.0000 +IC CD2 CG ND1 CE1 0.0000 0.00 0.00 0.00 0.0000 +IC CE2 CG *CD2 CE3 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CD2 CE3 CZ3 0.0000 0.00 0.00 0.00 0.0000 +IC CD2 CE3 CZ3 CH2 0.0000 0.00 0.00 0.00 0.0000 +IC CE3 CZ3 CH2 CZ2 0.0000 0.00 0.00 0.00 0.0000 +IC CZ3 CD2 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000 +IC CH2 CE3 *CZ3 HZ3 0.0000 0.00 180.00 0.00 0.0000 +IC CZ2 CZ3 *CH2 HH2 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CH2 *CZ2 HZ2 0.0000 0.00 180.00 0.00 0.0000 +IC ND1 CE2 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 +IC CG CE1 *ND1 HD1 0.0000 0.00 180.00 0.00 0.0000 +IC ND1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI INDA 0.00 ! C7H6N2 1H-indazole, kevo +GROUP +ATOM N1 NG2R51 -0.05 ! H5 +ATOM H1 HGP1 0.28 ! | +ATOM N2 NG2R50 -0.60 ! H3 C5 +ATOM C3 CG2R52 0.28 ! \ / \\ +ATOM H3 HGR52 0.09 ! C3-----C4 C6 -H6 +ATOM C4 CG2RC0 -0.11 ! || || | +ATOM C5 CG2R61 -0.43 ! N2 C9 C7 -H7 +ATOM H5 HGR61 0.30 ! \ / \ // +ATOM C6 CG2R61 -0.38 ! N1 C8 +ATOM H6 HGR61 0.28 ! | | +ATOM C7 CG2R61 -0.26 ! H1 H8 +ATOM H7 HGR61 0.24 +ATOM C8 CG2R61 -0.20 +ATOM H8 HGR61 0.15 +ATOM C9 CG2RC0 0.41 + +BOND C3 H3 C4 C3 N1 N2 +BOND C8 C9 +BOND C6 C7 C4 C5 N1 C9 +BOND N1 H1 C5 H5 C6 H6 +BOND C7 H7 C8 H8 +DOUBLE N2 C3 C9 C4 C7 C8 C6 C5 +DONOR H1 N1 +IC C3 N2 N1 C9 0.0000 0.00 0.00 0.00 0.0000 +IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC N2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC N2 C9 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI ZIMI 0.00 ! C7H6N2 benzimidazole, kevo +GROUP +ATOM N1 NG2R51 -0.28 ! H5 +ATOM H1 HGP1 0.31 ! | +ATOM C2 CG2R53 0.24 ! C5 +ATOM H2 HGR52 0.14 ! / \\ +ATOM N3 NG2R50 -0.72 ! N3----C4 C6 -H6 +ATOM C4 CG2RC0 0.45 ! || || | +ATOM C5 CG2R61 -0.35 ! C2 C9 C7 -H7 +ATOM H5 HGR61 0.23 ! / \ / \ // +ATOM C6 CG2R61 -0.19 ! H2 N1 C8 +ATOM H6 HGR61 0.20 ! | | +ATOM C7 CG2R61 -0.34 ! H1 H8 +ATOM H7 HGR61 0.24 +ATOM C8 CG2R61 -0.32 +ATOM H8 HGR61 0.22 +ATOM C9 CG2RC0 0.17 + +BOND N1 H1 C2 H2 +BOND C5 H5 C6 H6 C7 H7 C8 H8 +BOND C9 N1 N1 C2 N3 C4 +BOND C4 C5 C6 C7 C8 C9 +DOUBLE C2 N3 C4 C9 C5 C6 C7 C8 +DONOR H1 N1 +IC N3 C2 N1 C9 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C9 N3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C9 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI 2HPR 0.000 ! C4H5N 2H-pyrrole, kevo +GROUP +ATOM N1 NG2R50 -0.72 ! H5 +ATOM C2 CG3C52 0.45 ! \ ____ +ATOM H21 HGA2 0.09 ! C5----N1 H21 +ATOM H22 HGA2 0.09 ! | \ / +ATOM C3 CG2R51 -0.75 ! | C2 +ATOM H3 HGR51 0.33 ! |____ / \ +ATOM C4 CG2R51 0.05 ! C4----C3 H22 +ATOM H4 HGR51 0.15 ! / \ +ATOM C5 CG2R52 0.20 ! H4 H3 +ATOM H5 HGR52 0.11 + +BOND C2 H21 C2 H22 C3 H3 C4 H4 C5 H5 +BOND N1 C2 C2 C3 C4 C5 +DOUBLE C3 C4 C5 N1 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000 +IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 + +RESI 2PRL 0.000 ! C4H7N 2-pyrroline, kevo +GROUP +ATOM N1 NG3C51 -0.60 +ATOM H1 HGP1 0.32 ! H3 H41 H42 +ATOM C2 CG2R51 -0.01 ! \ | / +ATOM H2 HGR52 0.17 ! C3----C4 +ATOM C3 CG2R51 -0.36 ! || | +ATOM H3 HGR51 0.20 ! C2 C5--H51 +ATOM C4 CG3C52 -0.10 ! / \ / \ +ATOM H41 HGA2 0.09 ! H2 N1 H52 +ATOM H42 HGA2 0.09 ! | +ATOM C5 CG3C52 0.02 ! H1 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND N1 H1 C2 H2 C3 H3 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 C2 C3 C4 C4 C5 C5 N1 +DOUBLE C2 C3 +IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 + +RESI 2PRZ 0.000 ! C3H6N2 2-pyrazoline, kevo +GROUP +ATOM N1 NG3C51 -0.46 +ATOM H1 HGP1 0.34 ! H3 H41 H42 +ATOM N2 NG2R50 -0.49 ! \ | / +ATOM C3 CG2R52 0.32 ! C3----C4 +ATOM H3 HGR52 0.06 ! || | +ATOM C4 CG3C52 -0.15 ! N2 C5--H51 +ATOM H41 HGA2 0.09 ! \ / \ +ATOM H42 HGA2 0.09 ! N1 H52 +ATOM C5 CG3C52 0.02 ! | +ATOM H51 HGA2 0.09 ! H1 +ATOM H52 HGA2 0.09 +!H[45][12] constrained at +0.09, pre1g + +BOND N1 H1 C3 H3 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 N2 C3 C4 C4 C5 C5 N1 +DOUBLE N2 C3 +IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC N2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 +IC N2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC C4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 + +RESI 2IMI 0.000 ! C3H6N2 2-imidazoline, kevo +GROUP +ATOM N1 NG3C51 -0.68 +ATOM H1 HGP1 0.32 ! H41 H42 +ATOM C2 CG2R53 0.61 ! | / +ATOM H2 HGR52 0.06 ! N3----C4 +ATOM N3 NG2R50 -0.79 ! || | +ATOM C4 CG3C52 0.12 ! C2 C5--H51 +ATOM H41 HGA2 0.09 ! / \ / \ +ATOM H42 HGA2 0.09 ! H2 N1 H52 +ATOM C5 CG3C52 0.00 ! | +ATOM H51 HGA2 0.09 ! H1 +ATOM H52 HGA2 0.09 + +BOND N1 H1 C2 H2 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 C2 N3 C4 C4 C5 C5 N1 +DOUBLE C2 N3 +IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 N3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 +!end continuation of Maybridge list, kevo, dec2006 + +!Continuation of Maybridge list, kevo, may2007 +RESI PRLD 0.000 ! C4H9N pyrrolidine, kevo +GROUP +ATOM N1 NG3C51 -0.86 +ATOM H1 HGP1 0.36 +ATOM C2 CG3C52 0.10 ! H32 H42 +ATOM H21 HGA2 0.09 ! \ / +ATOM H22 HGA2 0.09 ! H31--C3----C4--H41 +ATOM C3 CG3C52 -0.21 ! | | +ATOM H31 HGA2 0.09 ! H21--C2 C5--H51 +ATOM H32 HGA2 0.09 ! / \ / \ +ATOM C4 CG3C52 -0.21 ! H22 N1 H52 +ATOM H41 HGA2 0.09 ! | +ATOM H42 HGA2 0.09 ! H1 +ATOM C5 CG3C52 0.10 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 +BOND N1 H1 C2 H21 C2 H22 C3 H31 C3 H32 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +IC C2 C3 C4 C5 0.0000 0.00 10.00 0.00 0.0000 +IC C3 C4 C5 N1 0.0000 0.00 15.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 + +RESI 3PRL 0.000 ! C4H7N 3-pyrroline, kevo +GROUP +ATOM N1 NG3C51 -0.89 +ATOM H1 HGP1 0.37 ! H3 H4 +ATOM C2 CG3C52 0.17 ! \ ____ / +ATOM H21 HGA2 0.09 ! C3----C4 +ATOM H22 HGA2 0.09 ! | | +ATOM C3 CG2R51 -0.28 ! H21--C2 C5--H52 +ATOM H3 HGR51 0.19 ! / \ / \ +ATOM C4 CG2R51 -0.28 ! H22 N1 H51 +ATOM H4 HGR51 0.19 ! | +ATOM C5 CG3C52 0.17 ! H1 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND N1 H1 C2 H21 C2 H22 +BOND C3 H3 C4 H4 C5 H51 C5 H52 +BOND N1 C2 C2 C3 C4 C5 C5 N1 +DOUBLE C3 C4 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 N1 0.0000 0.00 20.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 + +RESI PRLP 1.000 ! C4H10N pyrrolidine protonated, kevo +GROUP +ATOM N1 NG3P2 -0.22 +ATOM H11 HGP2 0.34 +ATOM H12 HGP2 0.34 +ATOM C2 CG3C54 -0.35 ! H32 H42 +ATOM H21 HGA2 0.28 ! \ / +ATOM H22 HGA2 0.28 ! H31--C3----C4--H41 +ATOM C3 CG3C52 -0.12 ! | | +ATOM H31 HGA2 0.09 ! H21--C2 C5--H51 +ATOM H32 HGA2 0.09 ! / \ / \ +ATOM C4 CG3C52 -0.12 ! H22 N1(+) H52 +ATOM H41 HGA2 0.09 ! / \ +ATOM H42 HGA2 0.09 ! H11 H12 +ATOM C5 CG3C54 -0.35 +ATOM H51 HGA2 0.28 +ATOM H52 HGA2 0.28 + +BOND N1 H11 N1 H12 C2 H21 C2 H22 C3 H31 +BOND C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 +IC C2 C3 C4 C5 0.0000 0.00 40.00 0.00 0.0000 +IC C3 C4 C5 N1 0.0000 0.00 330.00 0.00 0.0000 +IC C2 C5 *N1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C5 *N1 H12 0.0000 0.00 240.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 240.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 + +RESI 3PRP 1.000 ! C4H8N 3-pyrroline protonated, kevo +GROUP +ATOM N1 NG3P2 -0.40 +ATOM H11 HGP2 0.39 +ATOM H12 HGP2 0.39 ! H3 H4 +ATOM C2 CG3C54 -0.17 ! \ ____ / +ATOM H21 HGA2 0.28 ! C3----C4 +ATOM H22 HGA2 0.28 ! | | +ATOM C3 CG2R51 -0.33 ! H21--C2 C5--H51 +ATOM H3 HGR51 0.25 ! / \ / \ +ATOM C4 CG2R51 -0.33 ! H22 N1(+) H52 +ATOM H4 HGR51 0.25 ! / \ +ATOM C5 CG3C54 -0.17 ! H11 H12 +ATOM H51 HGA2 0.28 +ATOM H52 HGA2 0.28 + +BOND N1 H11 N1 H12 C2 H21 C2 H22 +BOND C3 H3 C4 H4 C5 H51 C5 H52 +BOND N1 C2 C2 C3 C4 C5 C5 N1 +BOND C3 C4 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 N1 0.0000 0.00 20.00 0.00 0.0000 +IC C5 C2 *N1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C2 *N1 H12 0.0000 0.00 240.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 + +RESI 2PRP 1.000 ! C4H8N 2-pyrroline protonated, kevo +GROUP +ATOM N1 NG3P2 -0.13 +ATOM H11 HGP2 0.33 +ATOM H12 HGP2 0.33 ! H3 H41 H42 +ATOM C2 CG2R51 -0.18 ! \ | / +ATOM H2 HGR52 0.22 ! C3----C4 +ATOM C3 CG2R51 -0.06 ! || | +ATOM H3 HGR51 0.20 ! C2 C5--H51 +ATOM C4 CG3C52 -0.12 ! / \ / \ +ATOM H41 HGA2 0.09 ! H2 N1(+) H52 +ATOM H42 HGA2 0.09 ! / \ +ATOM C5 CG3C54 -0.33 ! H11 H12 +ATOM H51 HGA2 0.28 +ATOM H52 HGA2 0.28 + +BOND N1 H11 N1 H12 C2 H2 C3 H3 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 C2 C3 C4 C4 C5 C5 N1 +BOND C2 C3 +IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 +IC C2 C5 *N1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C5 *N1 H12 0.0000 0.00 240.00 0.00 0.0000 +IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 + +RESI 2IMP 1.000 ! C3H7N2 2-imidazoline protonated, kevo +GROUP +ATOM N1 NG2R52 -0.35 +ATOM H1 HGP2 0.38 +ATOM C2 CG2R53 0.52 ! H3 H41 H42 +ATOM H2 HGR53 0.12 ! \ | / +ATOM N3 NG2R52 -0.35 ! (+) N3----C4 +ATOM H3 HGP2 0.38 ! || | +ATOM C4 CG3C54 -0.41 ! C2 C5--H51 +ATOM H41 HGA2 0.28 ! / \ / \ +ATOM H42 HGA2 0.28 ! H2 N1 H52 +ATOM C5 CG3C54 -0.41 ! | +ATOM H51 HGA2 0.28 ! H1 +ATOM H52 HGA2 0.28 +!H[2-5][12] constrained, pre1g + +BOND N1 H1 C2 H2 N3 H3 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 C2 N3 C4 C4 C5 C5 N1 +DOUBLE C2 N3 +IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N3 C4 C5 0.0000 0.00 -12.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 N3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 + +RESI 2HPP 1.000 ! C4H6N 2H-pyrrole protonated, kevo +GROUP +ATOM N1 NG2R52 -0.27 +ATOM H1 HGP2 0.39 ! H5 H1 +ATOM C2 CG3C54 -0.19 ! \ ____ / +ATOM H21 HGA2 0.28 ! C5----N1 H21 +ATOM H22 HGA2 0.28 ! | (+) \ / +ATOM C3 CG2R51 -0.08 ! | C2 +ATOM H3 HGR51 0.25 ! |____ / \ +ATOM C4 CG2R51 -0.27 ! C4----C3 H22 +ATOM H4 HGR51 0.25 ! / \ +ATOM C5 CG2R52 0.07 ! H4 H3 +ATOM H5 HGR52 0.29 + +BOND N1 H1 C2 H21 C2 H22 C3 H3 C4 H4 C5 H5 +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +!End continuation of Maybridge list, kevo, may2007 + +!Bile acids and related compounds, chayan, jul2006 +RESI BAM1 0.00 ! C13H24 Bile Acid Model cmpd 1, cacha (to estimate dihedral rotational surface energy) + +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 ! C21 +ATOM H11B HGA2 0.09 ! | +GROUP ! C12 C18 C20--C22 +ATOM C9 CG321 -0.18 ! / \ | | +ATOM H9A HGA2 0.09 ! C11 C13--C17 +ATOM H9B HGA2 0.09 ! | | | +GROUP ! C9 C14 C16 +ATOM C8 CG321 -0.18 ! \ / \ / +ATOM H8A HGA2 0.09 ! C8 C15 +ATOM H8B HGA2 0.09 +GROUP ! Model Compound +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C18 CG331 -0.27 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG331 -0.27 +ATOM H22A HGA3 0.09 +ATOM H22B HGA3 0.09 +ATOM H22C HGA3 0.09 + + +BOND C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 C9 H9A C9 H9B +BOND C9 C8 C8 H8A C8 H8B +BOND C8 C14 C14 H14 C14 C13 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 C13 C12 +BOND C13 C18 C18 H18A C18 H18B C18 H18C +BOND C17 C20 C20 H20 +BOND C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B C22 H22C + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +IC C12 C11 C9 C8 1.5465 113.07 53.26 111.97 1.5369 +IC C11 C9 C8 C14 1.5370 111.97 -54.31 108.19 1.5301 +IC C9 C8 C14 C15 1.5369 108.19 179.63 117.07 1.5242 +IC C8 C14 C15 C16 1.5301 117.07 -157.35 103.25 1.5463 +IC C14 C15 C16 C17 1.5242 103.25 -1.62 106.76 1.5545 +IC C15 C16 C17 C13 1.5463 106.76 32.90 98.76 1.5707 +IC C16 C17 C13 C12 1.5545 98.76 -165.58 115.64 1.5392 +IC C8 C14 C13 C12 1.5301 113.89 -59.62 108.36 1.5392 +IC C8 C14 C13 C17 1.5301 113.89 -179.99 97.80 1.5707 +IC C14 C13 C12 C11 1.5400 108.36 54.13 111.30 1.5465 +IC C13 C8 *C14 C15 1.5400 113.89 120.29 117.07 1.5242 +IC C17 C14 *C13 C12 1.5707 97.80 120.38 108.36 1.5392 +IC C14 C9 *C8 H8A 1.5301 108.19 121.59 109.97 1.1090 +IC H8A C9 *C8 H8B 1.1090 109.97 118.57 109.82 1.1117 +IC C8 C11 *C9 H9A 1.5369 111.97 -119.77 108.41 1.1138 +IC H9A C11 *C9 H9B 1.1138 108.41 -117.69 109.98 1.1118 +IC C9 C12 *C11 H11A 1.5370 113.07 120.55 109.08 1.1127 +IC H11A C12 *C11 H11B 1.1127 109.08 117.14 109.30 1.1121 +IC C14 C13 C12 H12A 1.5400 108.36 174.66 111.17 1.1064 +IC H12A C13 *C12 H12B 1.1064 111.17 119.56 108.93 1.1115 +IC C13 C8 *C14 H14 1.5400 113.89 -118.75 106.87 1.1175 +IC C16 C14 *C15 H15A 1.5463 103.25 119.82 111.17 1.0999 +IC H15A C14 *C15 H15B 1.0999 111.17 119.44 111.12 1.0993 +IC C17 C15 *C16 H16A 1.5545 106.76 121.20 110.63 1.0991 +IC H16A C15 *C16 H16B 1.0991 110.63 117.46 111.19 1.0988 +IC C13 C16 *C17 H17 1.5707 98.76 -113.04 109.96 1.1005 +IC C12 C14 *C13 C18 1.5392 108.36 121.36 113.50 1.5528 +IC C14 C13 C18 H18A 1.5400 113.50 109.24 111.90 1.1059 +IC H18A C13 *C18 H18B 1.1059 111.90 119.52 110.40 1.1089 +IC H18A C13 *C18 H18C 1.1059 111.90 -120.42 111.60 1.1063 +IC C13 C16 *C17 C20 1.5707 98.76 126.23 112.96 1.5593 +IC C16 C17 C20 C22 1.5545 112.96 61.62 107.68 1.5428 +IC C22 C17 *C20 C21 1.5428 107.68 119.44 112.55 1.5383 +IC C21 C17 *C20 H20 1.5383 112.55 122.44 110.57 1.1109 +IC C17 C20 C21 H21A 1.5593 112.55 76.43 111.01 1.1069 +IC H21A C20 *C21 H21B 1.1069 111.01 -121.83 110.68 1.1100 +IC H21A C20 *C21 H21C 1.1069 111.01 118.41 110.01 1.1108 +IC C17 C20 C22 H22A 1.5593 107.68 177.17 110.13 1.1105 +IC H22A C20 *C22 H22B 1.1105 110.13 119.59 111.27 1.1091 +IC H22A C20 *C22 H22C 1.1105 110.13 -119.58 110.32 1.1103 + + +RESI CA -1.00 ! C24H39O5 Cholic Acid, cacha +GROUP +ATOM C3 CG311 0.14 +ATOM O3 OG311 -0.65 +ATOM H3' HGP1 0.42 +ATOM H3 HGA1 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H4A HGA2 0.09 +ATOM H4B HGA2 0.09 +GROUP +ATOM C5 CG311 -0.09 +ATOM H5 HGA1 0.09 +GROUP +ATOM C6 CG321 -0.18 +ATOM H6A HGA2 0.09 +ATOM H6B HGA2 0.09 ! OE1 +GROUP ! || +ATOM C7 CG311 0.14 ! OH Me21 C22 CD +ATOM O7 OG311 -0.65 ! | \ / \ / \ +ATOM H7' HGP1 0.42 ! C12 Me18 C20 CG OE2(-1) +ATOM H7 HGA1 0.09 ! / \ | / +GROUP ! C11 C13---C17 +ATOM C8 CG311 -0.09 ! Me19 | | | +ATOM H8 HGA1 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C14 CG3RC1 -0.09 ! C2 C10 C8 C15 +ATOM H14 HGA1 0.09 ! | | | +GROUP ! C3 C5 C7 +ATOM C15 CG3C52 -0.18 ! / \ / \ / \ +ATOM H15A HGA2 0.09 ! HO C4 C6 OH +ATOM H15B HGA2 0.09 +GROUP ! Cholic Acid (CA) +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 ! no hydrogen +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG311 0.14 +ATOM H12 HGA1 0.09 +ATOM O12 OG311 -0.65 +ATOM H12' HGP1 0.42 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 ! no hydrogen +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM CD CG2O3 0.52 +ATOM OE1 OG2D2 -0.76 +ATOM OE2 OG2D2 -0.76 + +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7 C7 O7 O7 H7' +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12 C12 O12 O12 H12' +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 CD CD OE1 CD OE2 +IMPR CD OE2 OE1 C23 + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +!ICs based on CHARMM optimized structure +IC C1 C2 C3 C4 1.5324 111.68 -49.58 111.85 1.5384 +IC C2 C3 C4 C5 1.5336 111.85 43.65 115.86 1.5602 +IC C3 C4 C5 C6 1.5384 115.86 -174.25 108.84 1.5528 +IC C4 C5 C6 C7 1.5602 108.84 86.42 115.04 1.5449 +IC C5 C6 C7 C8 1.5528 115.04 38.94 113.04 1.5297 +IC C7 C8 C9 C10 1.5297 113.41 59.71 109.57 1.5432 +IC C8 C9 C10 C1 1.5223 109.57 178.73 111.89 1.5560 +IC C9 C10 C1 C2 1.5432 111.89 63.50 113.76 1.5324 +IC O3 C3 C4 C5 1.4163 109.08 161.75 115.86 1.5602 +IC C4 C2 *C3 O3 1.5384 111.85 -119.36 106.95 1.4163 +IC C4 C2 *C3 H3 1.5384 111.85 121.41 109.41 1.1143 +IC C9 C5 *C10 C19 1.5432 109.52 -123.19 109.67 1.5560 +IC C2 C3 O3 H3' 1.5336 106.95 64.94 104.68 0.9611 +IC C5 C3 *C4 H4A 1.5602 115.86 122.86 108.65 1.1110 +IC H4A C3 *C4 H4B 1.1110 108.65 115.61 108.72 1.1114 +IC C10 C4 *C5 H5 1.5283 114.75 116.75 105.10 1.1173 +IC C7 C5 *C6 H6A 1.5449 115.04 -124.17 109.40 1.1112 +IC H6A C5 *C6 H6B 1.1112 109.40 -115.79 108.30 1.1112 +IC C2 C10 *C1 H1A 1.5324 113.76 119.42 107.87 1.1135 +IC C2 C10 *C1 H1B 1.5324 113.76 -124.15 110.13 1.1095 +IC C1 C3 *C2 H2A 1.5324 111.68 121.97 110.22 1.1118 +IC H2A C3 *C2 H2B 1.1118 110.22 117.25 108.75 1.1127 +!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config +!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config +!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config +!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config +!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config +!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config +IC C6 C7 C8 C14 1.5449 113.04 -167.24 109.07 1.5517 +IC C14 C7 *C8 C9 1.5517 109.07 119.23 113.41 1.5223 +IC C7 C8 C14 C13 1.5297 109.07 -171.16 112.73 1.5504 +IC C13 C8 *C14 C15 1.5504 112.73 117.19 114.03 1.5268 +IC C8 C14 C15 C16 1.5517 114.03 -155.98 103.48 1.5369 +IC C14 C15 C16 C17 1.5268 103.48 2.71 107.62 1.5513 +IC C17 C14 *C13 C12 1.5748 98.26 120.41 106.82 1.5557 +IC C14 C13 C12 C11 1.5504 106.82 50.62 112.18 1.5515 +!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config +!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config +!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config +!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config +!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config +!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config +!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config +!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config +!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config +!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config +!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config +!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config +!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config +IC C8 C6 *C7 O7 1.5297 113.04 -126.79 108.12 1.4213 +IC O7 C6 *C7 H7 1.4213 108.12 -113.65 106.95 1.1162 +IC C6 C7 O7 H7' 1.5449 108.12 170.74 104.84 0.9615 +IC C9 C7 *C8 H8 1.5223 113.41 122.31 106.89 1.1063 +IC C10 C8 *C9 H9 1.5432 109.57 -116.33 105.86 1.1163 +IC C9 C12 *C11 H11A 1.5553 117.58 122.21 106.83 1.1096 +IC H11A C12 *C11 H11B 1.1096 106.83 114.26 107.91 1.1115 +IC C14 C13 C12 O12 1.5504 106.82 -74.73 114.67 1.4228 +IC O12 C13 *C12 H12 1.4228 114.67 -118.14 108.61 1.1119 +IC C13 C12 O12 H12' 1.5557 114.67 -49.37 105.00 0.9629 +IC C13 C8 *C14 H14 1.5504 112.73 -119.72 109.55 1.1139 +IC C16 C14 *C15 H15A 1.5369 103.48 119.05 111.22 1.1006 +IC H15A C14 *C15 H15B 1.1006 111.22 119.83 112.45 1.0988 +IC C17 C15 *C16 H16A 1.5513 107.62 120.90 110.48 1.1007 +IC H16A C15 *C16 H16B 1.1007 110.48 117.28 111.71 1.1003 +IC C13 C16 *C17 H17 1.5748 100.22 -113.28 108.29 1.1013 +IC C12 C14 *C13 C18 1.5557 106.82 122.03 113.69 1.5568 +IC C14 C13 C18 H18A 1.5504 113.69 3.50 112.14 1.1055 +IC H18A C13 *C18 H18B 1.1055 112.14 119.59 111.31 1.1063 +IC H18A C13 *C18 H18C 1.1055 112.14 -120.84 110.78 1.1084 +IC C5 C10 C19 H19A 1.5283 109.67 9.75 111.22 1.1077 +IC H19A C10 *C19 H19B 1.1077 111.22 120.95 111.67 1.1070 +IC H19A C10 *C19 H19C 1.1077 111.22 -119.64 110.71 1.1092 +IC C13 C16 *C17 C20 1.5748 100.22 127.99 112.63 1.5616 +IC C16 C17 C20 C22 1.5513 112.63 71.02 108.94 1.5487 +IC C22 C17 *C20 C21 1.5487 108.94 122.52 113.13 1.5408 +IC C21 C17 *C20 H20 1.5408 113.13 121.15 109.02 1.1123 +IC C17 C20 C21 H21A 1.5616 113.13 67.60 111.00 1.1068 +IC H21A C20 *C21 H21B 1.1068 111.00 -122.83 111.01 1.1085 +IC H21A C20 *C21 H21C 1.1068 111.00 118.17 109.90 1.1107 +IC C17 C20 C22 C23 1.5616 108.94 -161.91 113.97 1.5494 +IC C23 C20 *C22 H22A 1.5494 113.97 119.29 109.76 1.1125 +IC H22A C20 *C22 H22B 1.1125 109.76 117.37 110.00 1.1113 +IC C20 C22 C23 CD 1.5487 113.97 176.94 113.05 1.5299 +IC CD C22 *C23 H23A 1.5299 113.05 119.90 111.01 1.1071 +IC CD C22 *C23 H23B 1.5299 113.05 -119.56 110.12 1.1084 +IC C22 C23 CD OE1 1.5494 113.05 -178.02 116.54 1.2584 +IC OE1 C23 *CD OE2 1.2584 116.54 175.48 119.00 1.2572 + + +RESI DCA -1.00 ! C24H39O4 deoxycholic acid(DCA), cacha +GROUP +ATOM C3 CG311 0.14 +ATOM O3 OG311 -0.65 +ATOM H3' HGP1 0.42 +ATOM H3 HGA1 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H4A HGA2 0.09 ! OE1 +ATOM H4B HGA2 0.09 ! || +GROUP ! OH Me21 C22 CD +ATOM C5 CG311 -0.09 ! | \ / \ / \ +ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1) +GROUP ! / \ | / +ATOM C6 CG321 -0.18 ! C11 C13---C17 +ATOM H6A HGA2 0.09 ! Me19 | | | +ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C7 CG321 -0.18 ! C2 C10 C8 C15 +ATOM H7A HGA2 0.09 ! | | | +ATOM H7B HGA2 0.09 ! C3 C5 C7 +GROUP ! / \ / \ / +ATOM C8 CG311 -0.09 ! OH C4 C6 +ATOM H8 HGA1 0.09 +GROUP +ATOM C14 CG3RC1 -0.09 ! Deoxycholic acid (DCA) +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 ! no hydrogen +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG311 0.14 +ATOM H12 HGA1 0.09 +ATOM O12 OG311 -0.65 +ATOM H12' HGP1 0.42 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 ! no hydrogen +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM CD CG2O3 0.52 +ATOM OE1 OG2D2 -0.76 +ATOM OE2 OG2D2 -0.76 + +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7A C7 H7B +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12 C12 O12 O12 H12' +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 CD CD OE1 CD OE2 +IMPR CD OE2 OE1 C23 + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +!ICs based on CHARMM optimized structure +IC C1 C2 C3 C4 1.5324 111.68 -49.58 111.85 1.5384 +IC C2 C3 C4 C5 1.5336 111.85 43.65 115.86 1.5602 +IC C3 C4 C5 C6 1.5384 115.86 -174.25 108.84 1.5528 +IC C4 C5 C6 C7 1.5602 108.84 86.42 115.04 1.5449 +IC C5 C6 C7 C8 1.5528 115.04 38.94 113.04 1.5297 +IC C7 C8 C9 C10 1.5297 113.41 59.71 109.57 1.5432 +IC C8 C9 C10 C1 1.5223 109.57 178.73 111.89 1.5560 +IC C9 C10 C1 C2 1.5432 111.89 63.50 113.76 1.5324 +IC O3 C3 C4 C5 1.4163 109.08 161.75 115.86 1.5602 +IC C4 C2 *C3 O3 1.5384 111.85 -119.36 106.95 1.4163 +IC C4 C2 *C3 H3 1.5384 111.85 121.41 109.41 1.1143 +IC C9 C5 *C10 C19 1.5432 109.52 -123.19 109.67 1.5560 +IC C2 C3 O3 H3' 1.5336 106.95 64.94 104.68 0.9611 +IC C5 C3 *C4 H4A 1.5602 115.86 122.86 108.65 1.1110 +IC H4A C3 *C4 H4B 1.1110 108.65 115.61 108.72 1.1114 +IC C10 C4 *C5 H5 1.5283 114.75 116.75 105.10 1.1173 +IC C7 C5 *C6 H6A 1.5449 115.04 -124.17 109.40 1.1112 +IC H6A C5 *C6 H6B 1.1112 109.40 -115.79 108.30 1.1112 +IC C2 C10 *C1 H1A 1.5324 113.76 119.42 107.87 1.1135 +IC C2 C10 *C1 H1B 1.5324 113.76 -124.15 110.13 1.1095 +IC C1 C3 *C2 H2A 1.5324 111.68 121.97 110.22 1.1118 +IC H2A C3 *C2 H2B 1.1118 110.22 117.25 108.75 1.1127 +!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config +!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config +!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config +!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config +!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config +!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config +IC C6 C7 C8 C14 1.5449 113.04 -167.24 109.07 1.5517 +IC C14 C7 *C8 C9 1.5517 109.07 119.23 113.41 1.5223 +IC C7 C8 C14 C13 1.5297 109.07 -171.16 112.73 1.5504 +IC C13 C8 *C14 C15 1.5504 112.73 117.19 114.03 1.5268 +IC C8 C14 C15 C16 1.5517 114.03 -155.98 103.48 1.5369 +IC C14 C15 C16 C17 1.5268 103.48 2.71 107.62 1.5513 +IC C17 C14 *C13 C12 1.5748 98.26 120.41 106.82 1.5557 +IC C14 C13 C12 C11 1.5504 106.82 50.62 112.18 1.5515 +!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config +!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config +!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config +!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config +!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config +!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config +!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config +!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config +!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config +!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config +!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config +!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config +!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config +IC C8 C6 *C7 H7A 1.5383 113.44 -126.79 109.41 1.1119 +IC H7A C6 *C7 H7B 1.1119 109.41 -113.65 109.70 1.1112 +IC C9 C7 *C8 H8 1.5223 113.41 122.31 106.89 1.1063 +IC C10 C8 *C9 H9 1.5432 109.57 -116.33 105.86 1.1163 +IC C9 C12 *C11 H11A 1.5553 117.58 122.21 106.83 1.1096 +IC H11A C12 *C11 H11B 1.1096 106.83 114.26 107.91 1.1115 +IC C14 C13 C12 O12 1.5504 106.82 -74.73 114.67 1.4228 +IC O12 C13 *C12 H12 1.4228 114.67 -118.14 108.61 1.1119 +IC C13 C12 O12 H12' 1.5557 114.67 -49.37 105.00 0.9629 +IC C13 C8 *C14 H14 1.5504 112.73 -119.72 109.55 1.1139 +IC C16 C14 *C15 H15A 1.5369 103.48 119.05 111.22 1.1006 +IC H15A C14 *C15 H15B 1.1006 111.22 119.83 112.45 1.0988 +IC C17 C15 *C16 H16A 1.5513 107.62 120.90 110.48 1.1007 +IC H16A C15 *C16 H16B 1.1007 110.48 117.28 111.71 1.1003 +IC C13 C16 *C17 H17 1.5748 100.22 -113.28 108.29 1.1013 +IC C12 C14 *C13 C18 1.5557 106.82 122.03 113.69 1.5568 +IC C14 C13 C18 H18A 1.5504 113.69 3.50 112.14 1.1055 +IC H18A C13 *C18 H18B 1.1055 112.14 119.59 111.31 1.1063 +IC H18A C13 *C18 H18C 1.1055 112.14 -120.84 110.78 1.1084 +IC C5 C10 C19 H19A 1.5283 109.67 9.75 111.22 1.1077 +IC H19A C10 *C19 H19B 1.1077 111.22 120.95 111.67 1.1070 +IC H19A C10 *C19 H19C 1.1077 111.22 -119.64 110.71 1.1092 +IC C13 C16 *C17 C20 1.5748 100.22 127.99 112.63 1.5616 +IC C16 C17 C20 C22 1.5513 112.63 71.02 108.94 1.5487 +IC C22 C17 *C20 C21 1.5487 108.94 122.52 113.13 1.5408 +IC C21 C17 *C20 H20 1.5408 113.13 121.15 109.02 1.1123 +IC C17 C20 C21 H21A 1.5616 113.13 67.60 111.00 1.1068 +IC H21A C20 *C21 H21B 1.1068 111.00 -122.83 111.01 1.1085 +IC H21A C20 *C21 H21C 1.1068 111.00 118.17 109.90 1.1107 +IC C17 C20 C22 C23 1.5616 108.94 -161.91 113.97 1.5494 +IC C23 C20 *C22 H22A 1.5494 113.97 119.29 109.76 1.1125 +IC H22A C20 *C22 H22B 1.1125 109.76 117.37 110.00 1.1113 +IC C20 C22 C23 CD 1.5487 113.97 176.94 113.05 1.5299 +IC CD C22 *C23 H23A 1.5299 113.05 119.90 111.01 1.1071 +IC CD C22 *C23 H23B 1.5299 113.05 -119.56 110.12 1.1084 +IC C22 C23 CD OE1 1.5494 113.05 -178.02 116.54 1.2584 +IC OE1 C23 *CD OE2 1.2584 116.54 175.48 119.00 1.2572 + + +RESI LCA -1.00 ! C24H39O3 LITHOCHOLIC ACID (LCA), cacha +GROUP +ATOM C3 CG311 0.14 +ATOM O3 OG311 -0.65 +ATOM H3' HGP1 0.42 +ATOM H3 HGA1 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H4A HGA2 0.09 ! OE1 +ATOM H4B HGA2 0.09 ! || +GROUP ! H Me21 C22 CD +ATOM C5 CG311 -0.09 ! | \ / \ / \ +ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1) +GROUP ! / \ | / +ATOM C6 CG321 -0.18 ! C11 C13---C17 +ATOM H6A HGA2 0.09 ! Me19 | | | +ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C7 CG321 -0.18 ! C2 C10 C8 C15 +ATOM H7A HGA2 0.09 ! | | | +ATOM H7B HGA2 0.09 ! C3 C5 C7 +GROUP ! / \ / \ / +ATOM C8 CG311 -0.09 ! OH C4 C6 +ATOM H8 HGA1 0.09 +GROUP ! Lithocholic acid (LCA) +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 ! no hydrogen +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 ! no hydrogen +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM CD CG2O3 0.52 +ATOM OE1 OG2D2 -0.76 +ATOM OE2 OG2D2 -0.76 + +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7A C7 H7B +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 CD CD OE1 CD OE2 +IMPR CD OE2 OE1 C23 + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +!ICs based on CHARMM optimized structure +IC C1 C2 C3 C4 1.5337 112.03 -49.25 111.84 1.5388 +IC C2 C3 C4 C5 1.5350 111.84 44.83 114.98 1.5580 +IC C3 C4 C5 C6 1.5388 114.98 -175.73 110.26 1.5462 +IC C4 C5 C6 C7 1.5580 110.26 75.60 112.05 1.5329 +IC C5 C6 C7 C8 1.5462 112.05 52.55 111.32 1.5462 +IC C7 C8 C9 C10 1.5462 111.19 57.34 111.05 1.5448 +IC C8 C9 C10 C1 1.5356 111.05 -177.00 112.40 1.5563 +IC C9 C10 C1 C2 1.5448 112.40 64.20 114.05 1.5337 +IC O3 C3 C4 C5 1.4166 109.16 163.09 114.98 1.5580 +IC C4 C2 *C3 O3 1.5388 111.84 -119.52 107.04 1.4166 +IC C4 C2 *C3 H3 1.5388 111.84 121.28 109.34 1.1145 +IC C9 C5 *C10 C19 1.5448 110.02 -122.97 109.85 1.5545 +IC C2 C3 O3 H3' 1.5350 107.04 60.89 105.08 0.9602 +IC C5 C3 *C4 H4A 1.5580 114.98 122.28 108.66 1.1112 +IC H4A C3 *C4 H4B 1.1112 108.66 116.01 108.59 1.1102 +IC C10 C4 *C5 H5 1.5336 114.85 117.05 105.40 1.1171 +IC C7 C5 *C6 H6A 1.5329 112.05 -122.19 109.68 1.1114 +IC H6A C5 *C6 H6B 1.1114 109.68 -117.56 109.38 1.1121 +IC C2 C10 *C1 H1A 1.5337 114.05 119.68 107.55 1.1136 +IC C2 C10 *C1 H1B 1.5337 114.05 -124.22 110.15 1.1090 +IC C1 C3 *C2 H2A 1.5337 112.03 122.06 110.32 1.1113 +IC H2A C3 *C2 H2B 1.1113 110.32 117.22 108.67 1.1129 +!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config +!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config +!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config +!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config +!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config +!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config +IC C6 C7 C8 C14 1.5329 111.32 -170.02 106.39 1.5454 +IC C14 C7 *C8 C9 1.5454 106.39 115.37 111.19 1.5356 +IC C7 C8 C14 C13 1.5462 106.39 -177.38 112.55 1.5432 +IC C13 C8 *C14 C15 1.5432 112.55 118.10 116.48 1.5277 +IC C8 C14 C15 C16 1.5454 116.48 -154.70 103.50 1.5439 +IC C14 C15 C16 C17 1.5277 103.50 -1.82 106.89 1.5535 +IC C17 C14 *C13 C12 1.5722 98.05 120.18 108.13 1.5348 +IC C14 C13 C12 C11 1.5432 108.13 53.76 111.21 1.5444 +!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config +!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config +!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config +!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config +!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config +!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config +!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config +!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config +!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config +!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config +!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config +!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config +!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config +IC C8 C6 *C7 H7A 1.5462 111.32 -120.76 109.56 1.1112 +IC H7A C6 *C7 H7B 1.1112 109.56 -117.60 109.24 1.1114 +IC C9 C7 *C8 H8 1.5356 111.19 124.30 109.39 1.1045 +IC C10 C8 *C9 H9 1.5448 111.05 -116.65 106.44 1.1137 +IC C9 C12 *C11 H11A 1.5521 113.16 121.96 109.10 1.1097 +IC H11A C12 *C11 H11B 1.1097 109.10 116.39 107.43 1.1100 +IC C14 C13 C12 H12A 1.5432 108.13 -66.12 108.72 1.1120 +IC H12A C13 *C12 H12B 1.1120 108.72 -119.32 111.59 1.1062 +IC C13 C8 *C14 H14 1.5432 112.55 -119.67 108.40 1.1145 +IC C16 C14 *C15 H15A 1.5439 103.50 119.46 111.24 1.0997 +IC H15A C14 *C15 H15B 1.0997 111.24 119.60 111.35 1.0990 +IC C17 C15 *C16 H16A 1.5535 106.89 121.34 110.90 1.0992 +IC H16A C15 *C16 H16B 1.0992 110.90 117.31 111.27 1.0993 +IC C13 C16 *C17 H17 1.5722 98.51 -112.99 110.29 1.1004 +IC C12 C14 *C13 C18 1.5348 108.13 121.73 113.93 1.5529 +IC C14 C13 C18 H18A 1.5432 113.93 -4.01 111.83 1.1058 +IC H18A C13 *C18 H18B 1.1058 111.83 120.17 111.33 1.1067 +IC H18A C13 *C18 H18C 1.1058 111.83 -120.74 110.60 1.1083 +IC C5 C10 C19 H19A 1.5336 109.85 -8.12 111.07 1.1083 +IC H19A C10 *C19 H19B 1.1083 111.07 120.82 111.82 1.1063 +IC H19A C10 *C19 H19C 1.1083 111.07 -119.70 110.58 1.1092 +IC C13 C16 *C17 C20 1.5722 98.51 127.11 111.95 1.5637 +IC C16 C17 C20 C22 1.5535 111.95 70.28 109.13 1.5506 +IC C22 C17 *C20 C21 1.5506 109.13 121.97 112.87 1.5401 +IC C21 C17 *C20 H20 1.5401 112.87 121.21 109.11 1.1116 +IC C17 C20 C21 H21A 1.5637 112.87 73.29 110.62 1.1071 +IC H21A C20 *C21 H21B 1.1071 110.62 -122.03 110.43 1.1097 +IC H21A C20 *C21 H21C 1.1071 110.62 118.43 110.33 1.1098 +IC C17 C20 C22 C23 1.5637 109.13 -161.00 114.04 1.5502 +IC C23 C20 *C22 H22A 1.5502 114.04 119.37 110.02 1.1115 +IC H22A C20 *C22 H22B 1.1115 110.02 117.32 109.74 1.1112 +IC C20 C22 C23 CD 1.5506 114.04 177.56 113.25 1.5303 +IC CD C22 *C23 H23A 1.5303 113.25 119.99 110.96 1.1070 +IC CD C22 *C23 H23B 1.5303 113.25 -119.65 110.01 1.1083 +IC C22 C23 CD OE1 1.5502 113.25 -178.85 116.56 1.2588 +IC OE1 C23 *CD OE2 1.2588 116.56 177.44 119.16 1.2573 + + +RESI CDCA -1.00 ! C24H39O4 CHENODEOXYCHOLIC ACID, cacha +GROUP +ATOM C3 CG311 0.14 +ATOM O3 OG311 -0.65 +ATOM H3' HGP1 0.42 +ATOM H3 HGA1 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H4A HGA2 0.09 ! OE1 +ATOM H4B HGA2 0.09 ! || +GROUP ! H Me21 C22 CD +ATOM C5 CG311 -0.09 ! | \ / \ / \ +ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1) +GROUP ! / \ | / +ATOM C6 CG321 -0.18 ! C11 C13---C17 +ATOM H6A HGA2 0.09 ! Me19 | | | +ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C7 CG311 0.14 ! C2 C10 C8 C15 +ATOM O7 OG311 -0.65 ! | | | +ATOM H7' HGP1 0.42 ! C3 C5 C7 +ATOM H7 HGA1 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM C8 CG311 -0.09 +ATOM H8 HGA1 0.09 ! Chenodeoxycholic acid (CDCA) +GROUP +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 ! no hydrogen +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 ! no hydrogen +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM CD CG2O3 0.52 +ATOM OE1 OG2D2 -0.76 +ATOM OE2 OG2D2 -0.76 + +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7 C7 O7 O7 H7' +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 CD CD OE1 CD OE2 +IMPR CD OE2 OE1 C23 + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +!ICs based on CHARMM optimized structure +IC C1 C2 C3 C4 1.5325 111.74 -49.21 111.88 1.5385 +IC C2 C3 C4 C5 1.5341 111.88 43.74 115.69 1.5597 +IC C3 C4 C5 C6 1.5385 115.69 -175.10 109.04 1.5520 +IC C4 C5 C6 C7 1.5597 109.04 85.37 114.98 1.5440 +IC C5 C6 C7 C8 1.5520 114.98 38.83 113.15 1.5290 +IC C7 C8 C9 C10 1.5290 114.20 57.90 109.53 1.5437 +IC C8 C9 C10 C1 1.5325 109.53 179.78 112.01 1.5562 +IC C9 C10 C1 C2 1.5437 112.01 63.19 113.83 1.5325 +IC O3 C3 C4 C5 1.4164 109.06 161.96 115.69 1.5597 +IC C4 C2 *C3 O3 1.5385 111.88 -119.42 107.04 1.4164 +IC C4 C2 *C3 H3 1.5385 111.88 121.34 109.37 1.1144 +IC C9 C5 *C10 C19 1.5437 109.64 -123.44 109.56 1.5561 +IC C2 C3 O3 H3' 1.5341 107.04 68.70 104.78 0.9606 +IC C5 C3 *C4 H4A 1.5597 115.69 122.74 108.67 1.1111 +IC H4A C3 *C4 H4B 1.1111 108.67 115.74 108.84 1.1112 +IC C10 C4 *C5 H5 1.5278 114.69 116.72 105.05 1.1175 +IC C7 C5 *C6 H6A 1.5440 114.98 -124.18 109.41 1.1112 +IC H6A C5 *C6 H6B 1.1112 109.41 -115.81 108.31 1.1113 +IC C2 C10 *C1 H1A 1.5325 113.83 119.45 107.75 1.1136 +IC C2 C10 *C1 H1B 1.5325 113.83 -124.31 110.15 1.1092 +IC C1 C3 *C2 H2A 1.5325 111.74 122.10 110.26 1.1113 +IC H2A C3 *C2 H2B 1.1113 110.26 117.21 108.67 1.1128 +!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config +!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config +!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config +!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config +!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config +!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config +IC C6 C7 C8 C14 1.5440 113.15 -166.48 108.55 1.5543 +IC C14 C7 *C8 C9 1.5543 108.55 119.88 114.20 1.5325 +IC C7 C8 C14 C13 1.5290 108.55 -174.00 113.09 1.5423 +IC C13 C8 *C14 C15 1.5423 113.09 118.54 116.41 1.5290 +IC C8 C14 C15 C16 1.5543 116.41 -154.98 103.52 1.5436 +IC C14 C15 C16 C17 1.5290 103.52 -2.21 106.91 1.5527 +IC C17 C14 *C13 C12 1.5726 98.14 119.76 107.63 1.5335 +IC C14 C13 C12 C11 1.5423 107.63 55.01 111.17 1.5432 +!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config +!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config +!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config +!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config +!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config +!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config +!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config +!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config +!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config +!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config +!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config +!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config +!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config +IC C8 C6 *C7 O7 1.5290 113.15 -126.97 108.08 1.4217 +IC O7 C6 *C7 H7 1.4217 108.08 -113.63 107.20 1.1165 +IC C6 C7 O7 H7' 1.5440 108.08 176.29 104.82 0.9615 +IC C9 C7 *C8 H8 1.5325 114.20 122.49 107.19 1.1068 +IC C10 C8 *C9 H9 1.5437 109.53 -117.14 106.58 1.1136 +IC C9 C12 *C11 H11A 1.5549 114.17 122.57 108.68 1.1092 +IC H11A C12 *C11 H11B 1.1092 108.68 115.77 107.30 1.1109 +IC C14 C13 C12 H12A 1.5423 107.63 -64.93 108.84 1.1122 +IC H12A C13 *C12 H12B 1.1122 108.84 -119.33 111.64 1.1063 +IC C13 C8 *C14 H14 1.5423 113.09 -118.19 108.50 1.1148 +IC C16 C14 *C15 H15A 1.5436 103.52 118.98 111.14 1.1003 +IC H15A C14 *C15 H15B 1.1003 111.14 119.93 112.23 1.0983 +IC C17 C15 *C16 H16A 1.5527 106.91 121.32 110.94 1.0995 +IC H16A C15 *C16 H16B 1.0995 110.94 117.27 111.30 1.0996 +IC C13 C16 *C17 H17 1.5726 98.49 -113.15 110.37 1.1004 +IC C12 C14 *C13 C18 1.5335 107.63 121.99 114.21 1.5526 +IC C14 C13 C18 H18A 1.5423 114.21 -3.87 111.99 1.1055 +IC H18A C13 *C18 H18B 1.1055 111.99 120.12 111.33 1.1067 +IC H18A C13 *C18 H18C 1.1055 111.99 -120.94 110.59 1.1084 +IC C5 C10 C19 H19A 1.5278 109.56 4.64 111.20 1.1078 +IC H19A C10 *C19 H19B 1.1078 111.20 121.08 112.01 1.1062 +IC H19A C10 *C19 H19C 1.1078 111.20 -119.52 110.63 1.1093 +IC C13 C16 *C17 C20 1.5726 98.49 127.01 111.91 1.5638 +IC C16 C17 C20 C22 1.5527 111.91 69.89 109.15 1.5504 +IC C22 C17 *C20 C21 1.5504 109.15 122.01 112.87 1.5400 +IC C21 C17 *C20 H20 1.5400 112.87 121.24 109.18 1.1115 +IC C17 C20 C21 H21A 1.5638 112.87 73.30 110.64 1.1072 +IC H21A C20 *C21 H21B 1.1072 110.64 -122.05 110.45 1.1097 +IC H21A C20 *C21 H21C 1.1072 110.64 118.42 110.32 1.1099 +IC C17 C20 C22 C23 1.5638 109.15 -160.90 114.01 1.5501 +IC C23 C20 *C22 H22A 1.5501 114.01 119.25 110.01 1.1115 +IC H22A C20 *C22 H22B 1.1115 110.01 117.37 109.82 1.1111 +IC C20 C22 C23 CD 1.5504 114.01 177.00 113.21 1.5306 +IC CD C22 *C23 H23A 1.5306 113.21 120.02 110.96 1.1069 +IC CD C22 *C23 H23B 1.5306 113.21 -119.58 110.04 1.1084 +IC C22 C23 CD OE1 1.5501 113.21 -177.88 116.45 1.2588 +IC OE1 C23 *CD OE2 1.2588 116.45 173.57 119.02 1.2574 + + +RESI UDCA -1.00 ! C24H39O4 URSODEOXYCHOLIC ACID (UDCA), cacha +GROUP +ATOM C3 CG311 0.14 +ATOM O3 OG311 -0.65 +ATOM H3' HGP1 0.42 +ATOM H3 HGA1 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H4A HGA2 0.09 ! OE1 +ATOM H4B HGA2 0.09 ! || +GROUP ! H Me21 C22 CD +ATOM C5 CG311 -0.09 ! | \ / \ / \ +ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1) +GROUP ! / \ | / +ATOM C6 CG321 -0.18 ! C11 C13---C17 +ATOM H6A HGA2 0.09 ! Me19 | | | +ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C7 CG311 0.14 ! C2 C10 C8 C15 +ATOM O7 OG311 -0.65 ! | | | +ATOM H7' HGP1 0.42 ! C3 C5 C7 +ATOM H7 HGA1 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH (above the plane of the ring) +ATOM C8 CG311 -0.09 +ATOM H8 HGA1 0.09 ! Ursodeoxycholic acid (UDCA) +GROUP +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 ! no hydrogen +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 ! no hydrogen +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM CD CG2O3 0.52 +ATOM OE1 OG2D2 -0.76 +ATOM OE2 OG2D2 -0.76 + +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7 C7 O7 O7 H7' +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 CD CD OE1 CD OE2 +IMPR CD OE2 OE1 C23 + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +!ICs based on CHARMM optimized structure +IC C1 C2 C3 C4 1.5325 111.74 -49.21 111.88 1.5385 +IC C2 C3 C4 C5 1.5341 111.88 43.74 115.69 1.5597 +IC C3 C4 C5 C6 1.5385 115.69 -175.10 109.04 1.5520 +IC C4 C5 C6 C7 1.5597 109.04 85.37 114.98 1.5440 +IC C5 C6 C7 C8 1.5520 114.98 38.83 113.15 1.5290 +IC C7 C8 C9 C10 1.5290 114.20 57.90 109.53 1.5437 +IC C8 C9 C10 C1 1.5325 109.53 179.78 112.01 1.5562 +IC C9 C10 C1 C2 1.5437 112.01 63.19 113.83 1.5325 +IC O3 C3 C4 C5 1.4164 109.06 161.96 115.69 1.5597 +IC C4 C2 *C3 O3 1.5385 111.88 -119.42 107.04 1.4164 +IC C4 C2 *C3 H3 1.5385 111.88 121.34 109.37 1.1144 +IC C9 C5 *C10 C19 1.5437 109.64 -123.44 109.56 1.5561 +IC C2 C3 O3 H3' 1.5341 107.04 68.70 104.78 0.9606 +IC C5 C3 *C4 H4A 1.5597 115.69 122.74 108.67 1.1111 +IC H4A C3 *C4 H4B 1.1111 108.67 115.74 108.84 1.1112 +IC C10 C4 *C5 H5 1.5278 114.69 116.72 105.05 1.1175 +IC C7 C5 *C6 H6A 1.5440 114.98 -124.18 109.41 1.1112 +IC H6A C5 *C6 H6B 1.1112 109.41 -115.81 108.31 1.1113 +IC C2 C10 *C1 H1A 1.5325 113.83 119.45 107.75 1.1136 +IC C2 C10 *C1 H1B 1.5325 113.83 -124.31 110.15 1.1092 +IC C1 C3 *C2 H2A 1.5325 111.74 122.10 110.26 1.1113 +IC H2A C3 *C2 H2B 1.1113 110.26 117.21 108.67 1.1128 +!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config +!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config +!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config +!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config +!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config +!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config +IC C6 C7 C8 C14 1.5440 113.15 -166.48 108.55 1.5543 +IC C14 C7 *C8 C9 1.5543 108.55 119.88 114.20 1.5325 +IC C7 C8 C14 C13 1.5290 108.55 -174.00 113.09 1.5423 +IC C13 C8 *C14 C15 1.5423 113.09 118.54 116.41 1.5290 +IC C8 C14 C15 C16 1.5543 116.41 -154.98 103.52 1.5436 +IC C14 C15 C16 C17 1.5290 103.52 -2.21 106.91 1.5527 +IC C17 C14 *C13 C12 1.5726 98.14 119.76 107.63 1.5335 +IC C14 C13 C12 C11 1.5423 107.63 55.01 111.17 1.5432 +!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config +!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config +!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config +!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config +!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config +!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config +!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config +!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config +!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config +!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config +!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config +!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config +!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config +IC C8 C6 *C7 H7 1.5322 112.88 -121.61 108.52 1.1146 +IC H7 C6 *C7 O7 1.1146 108.52 -118.80 106.42 1.4215 +IC C6 C7 O7 H7' 1.5418 106.42 -178.10 104.63 0.9612 +IC C9 C7 *C8 H8 1.5325 114.20 122.49 107.19 1.1068 +IC C10 C8 *C9 H9 1.5437 109.53 -117.14 106.58 1.1136 +IC C9 C12 *C11 H11A 1.5549 114.17 122.57 108.68 1.1092 +IC H11A C12 *C11 H11B 1.1092 108.68 115.77 107.30 1.1109 +IC C14 C13 C12 H12A 1.5423 107.63 -64.93 108.84 1.1122 +IC H12A C13 *C12 H12B 1.1122 108.84 -119.33 111.64 1.1063 +IC C13 C8 *C14 H14 1.5423 113.09 -118.19 108.50 1.1148 +IC C16 C14 *C15 H15A 1.5436 103.52 118.98 111.14 1.1003 +IC H15A C14 *C15 H15B 1.1003 111.14 119.93 112.23 1.0983 +IC C17 C15 *C16 H16A 1.5527 106.91 121.32 110.94 1.0995 +IC H16A C15 *C16 H16B 1.0995 110.94 117.27 111.30 1.0996 +IC C13 C16 *C17 H17 1.5726 98.49 -113.15 110.37 1.1004 +IC C12 C14 *C13 C18 1.5335 107.63 121.99 114.21 1.5526 +IC C14 C13 C18 H18A 1.5423 114.21 -3.87 111.99 1.1055 +IC H18A C13 *C18 H18B 1.1055 111.99 120.12 111.33 1.1067 +IC H18A C13 *C18 H18C 1.1055 111.99 -120.94 110.59 1.1084 +IC C5 C10 C19 H19A 1.5278 109.56 4.64 111.20 1.1078 +IC H19A C10 *C19 H19B 1.1078 111.20 121.08 112.01 1.1062 +IC H19A C10 *C19 H19C 1.1078 111.20 -119.52 110.63 1.1093 +IC C13 C16 *C17 C20 1.5726 98.49 127.01 111.91 1.5638 +IC C16 C17 C20 C22 1.5527 111.91 69.89 109.15 1.5504 +IC C22 C17 *C20 C21 1.5504 109.15 122.01 112.87 1.5400 +IC C21 C17 *C20 H20 1.5400 112.87 121.24 109.18 1.1115 +IC C17 C20 C21 H21A 1.5638 112.87 73.30 110.64 1.1072 +IC H21A C20 *C21 H21B 1.1072 110.64 -122.05 110.45 1.1097 +IC H21A C20 *C21 H21C 1.1072 110.64 118.42 110.32 1.1099 +IC C17 C20 C22 C23 1.5638 109.15 -160.90 114.01 1.5501 +IC C23 C20 *C22 H22A 1.5501 114.01 119.25 110.01 1.1115 +IC H22A C20 *C22 H22B 1.1115 110.01 117.37 109.82 1.1111 +IC C20 C22 C23 CD 1.5504 114.01 177.00 113.21 1.5306 +IC CD C22 *C23 H23A 1.5306 113.21 120.02 110.96 1.1069 +IC CD C22 *C23 H23B 1.5306 113.21 -119.58 110.04 1.1084 +IC C22 C23 CD OE1 1.5501 113.21 -177.88 116.45 1.2588 +IC OE1 C23 *CD OE2 1.2588 116.45 173.57 119.02 1.2574 + + +PRES GYCO -1.00 ! C3H3NO3 previously PRES GLYC, cacha +! patch combination: +! core residue cholic acid (CA) >> glycocholic acid (GCA) +! core residue deoxycholic acid (DCA) >> glycodeoxycholic acid (GDCA) +! core residue lithocholic acid (LCA) >> glycolithocholic acid (GLCA) +! core residue chenodeoxycholic acid (CDCA) >> glycochenodeoxycholic acid (GCDCA) +! core residue ursodeoxycholic acid (UDCA) >> glycoursodeoxycholic acid (GUDCA) + + ! OEG1 + ! || + ! OE1 CDG--OEG2(-1) + ! || | +DELETE ATOM OE2 ! OH Me21 C22 CD CG +ATOM CD CG2O1 0.51 ! | \ / \ / \ / +ATOM OE1 OG2D1 -0.51 ! C12 Me18 C20 C23 NH +ATOM N NG2S1 -0.47 ! / \ | / +ATOM HN HGP1 0.47 ! C11 C13---C17 +ATOM CG CG321 -0.28 ! Me19 | | | +ATOM HG1 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HG2 HGA2 0.09 ! / \|/ \ / \ / +ATOM CDG CG2O3 0.62 ! C2 C10 C8 C15 +ATOM OEG1 OG2D2 -0.76 ! | | | +ATOM OEG2 OG2D2 -0.76 ! C3 C5 C7 + ! / \ / \ / \ + ! HO C4 C6 OH +BOND CD N N HN +BOND N CG CG HG1 CG HG2 ! Glycocholic acid (GCA) +BOND CG CDG CDG OEG1 CDG OEG2 +IMPR CD C23 N OE1 +IMPR CDG OEG1 OEG2 CG + +IC OE1 C23 *CD N 1.2267 119.93 177.01 116.52 1.3368 +IC C23 CD N CG 1.5039 116.52 -173.26 130.72 1.4497 +IC CG CD *N HN 1.4497 130.72 170.32 124.06 1.0161 +IC CD N CG CDG 1.3368 130.72 168.60 104.28 1.5483 +IC CDG N *CG HG1 1.5483 104.28 117.38 111.67 1.1092 +IC CDG N *CG HG2 1.5483 104.28 -117.58 112.23 1.1082 +IC N CG CDG OEG1 1.4497 104.28 148.60 116.21 1.2549 +IC OEG1 CG *CDG OEG2 1.2549 116.21 -149.85 112.75 1.2749 + +!end bile acid related compounds, chayan, jul2006 + +!bile acid related compounds, chayan, dec2006 +RESI GA -2.00 ! C29H45NO7 GLUTAMIC ACID CDCA AMIDE, cacha +GROUP +ATOM C3 CG311 0.14 +ATOM O3 OG311 -0.65 +ATOM H3' HGP1 0.42 +ATOM H3 HGA1 0.09 +GROUP ! OA2(-0.5) +ATOM C4 CG321 -0.18 ! | +ATOM H4A HGA2 0.09 ! O24 CA--OA1(-0.5) +ATOM H4B HGA2 0.09 ! || | +GROUP ! H Me21 C22 C24 CC1 CC3 OG1(-0.5) +ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ / \ / +ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CC2 CG +GROUP ! / \ | / \ +ATOM C6 CG321 -0.18 ! C11 C13---C17 OG2(-0.5) +ATOM H6A HGA2 0.09 ! Me19 | | | +ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C7 CG311 0.14 ! C2 C10 C8 C15 +ATOM O7 OG311 -0.65 ! | | | +ATOM H7' HGP1 0.42 ! C3 C5 C7 +ATOM H7 HGA1 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM C8 CG311 -0.09 +ATOM H8 HGA1 0.09 ! Glutamic Acid CDCA Amide (GA) +GROUP +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 ! no hydrogen +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 ! no hydrogen +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM C24 CG2O1 0.51 +ATOM O24 OG2D1 -0.51 +ATOM N NG2S1 -0.47 +ATOM HN HGP1 0.47 +GROUP +ATOM CC1 CG311 -0.19 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O3 0.62 +ATOM OA1 OG2D2 -0.76 +ATOM OA2 OG2D2 -0.76 +GROUP +ATOM CC2 CG321 -0.18 +ATOM HC2A HGA2 0.09 +ATOM HC2B HGA2 0.09 +GROUP +ATOM CC3 CG321 -0.28 +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 +ATOM CG CG2O3 0.62 +ATOM OG1 OG2D2 -0.76 +ATOM OG2 OG2D2 -0.76 + +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7 C7 O7 O7 H7' +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 C24 C24 O24 +BOND C24 N N HN +BOND N CC1 CC1 HC1 CC1 CA CA OA1 CA OA2 +BOND CC1 CC2 CC2 HC2A CC2 HC2B CC2 CC3 +BOND CC3 HC3A CC3 HC3B CC3 CG CG OG1 CG OG2 +IMPR C24 C23 N O24 +IMPR CA OA2 OA1 CC1 +IMPR CG OG2 OG1 CC3 + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +!ICs based on arbitrary CHARMM optimized structure +IC C1 C2 C3 C4 1.5325 111.83 -48.81 111.97 1.5386 +IC C2 C3 C4 C5 1.5343 111.97 43.31 115.75 1.5595 +IC C3 C4 C5 C6 1.5386 115.75 -175.01 109.03 1.5520 +IC C4 C5 C6 C7 1.5595 109.03 85.21 115.02 1.5438 +IC C5 C6 C7 C8 1.5520 115.02 38.61 113.11 1.5276 +IC C7 C8 C9 C10 1.5276 114.59 57.44 109.36 1.5436 +IC C8 C9 C10 C1 1.5364 109.36 -179.93 112.02 1.5561 +IC C9 C10 C1 C2 1.5436 112.02 62.99 113.75 1.5325 +IC O3 C3 C4 C5 1.4166 108.95 161.43 115.75 1.5595 +IC C4 C2 *C3 O3 1.5386 111.97 -119.29 106.97 1.4166 +IC C4 C2 *C3 H3 1.5386 111.97 121.36 109.36 1.1143 +IC C9 C5 *C10 C19 1.5436 109.73 -123.35 109.59 1.5558 +IC C2 C3 O3 H3' 1.5343 106.97 70.81 104.29 0.9610 +IC C5 C3 *C4 H4A 1.5595 115.75 122.78 108.78 1.1109 +IC H4A C3 *C4 H4B 1.1109 108.78 115.85 108.94 1.1114 +IC C10 C4 *C5 H5 1.5280 114.66 116.76 105.20 1.1172 +IC C7 C5 *C6 H6A 1.5438 115.02 -124.32 109.59 1.1107 +IC H6A C5 *C6 H6B 1.1107 109.59 -115.96 108.35 1.1117 +IC C2 C10 *C1 H1A 1.5325 113.75 119.62 107.69 1.1133 +IC C2 C10 *C1 H1B 1.5325 113.75 -124.21 109.99 1.1093 +IC C1 C3 *C2 H2A 1.5325 111.83 121.96 110.22 1.1114 +IC H2A C3 *C2 H2B 1.1114 110.22 117.27 108.72 1.1125 +!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config +!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config +!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config +!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config +!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config +!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config +IC C6 C7 C8 C14 1.5438 113.11 -165.92 108.46 1.5523 +IC C14 C7 *C8 C9 1.5523 108.46 119.72 114.59 1.5364 +IC C7 C8 C14 C13 1.5276 108.46 -173.32 111.50 1.5366 +IC C13 C8 *C14 C15 1.5366 111.50 118.16 117.80 1.5346 +IC C8 C14 C15 C16 1.5523 117.80 -150.82 103.90 1.5511 +IC C14 C15 C16 C17 1.5346 103.90 -5.86 105.47 1.5512 +IC C17 C14 *C13 C12 1.5566 98.22 118.19 109.26 1.5283 +IC C14 C13 C12 C11 1.5366 109.26 55.66 110.30 1.5429 +!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config +!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config +!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config +!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config +!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config +!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config +!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config +!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config +!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config +!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config +!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config +!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config +!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config +IC C8 C6 *C7 O7 1.5276 113.11 -126.99 108.31 1.4225 +IC O7 C6 *C7 H7 1.4225 108.31 -113.92 107.38 1.1176 +IC C6 C7 O7 H7' 1.5438 108.31 -176.31 103.73 0.9623 +IC C9 C7 *C8 H8 1.5364 114.59 122.91 107.14 1.1079 +IC C10 C8 *C9 H9 1.5436 109.36 -116.93 106.27 1.1129 +IC C9 C12 *C11 H11A 1.5599 114.19 122.19 108.67 1.1091 +IC H11A C12 *C11 H11B 1.1091 108.67 115.84 107.52 1.1100 +IC C14 C13 C12 H12A 1.5366 109.26 -63.53 108.77 1.1119 +IC H12A C13 *C12 H12B 1.1119 108.77 -118.49 110.35 1.1099 +IC C13 C8 *C14 H14 1.5366 111.50 -117.92 108.42 1.1139 +IC C16 C14 *C15 H15A 1.5511 103.90 118.25 111.42 1.1022 +IC H15A C14 *C15 H15B 1.1022 111.42 120.29 112.58 1.0964 +IC C17 C15 *C16 H16A 1.5512 105.47 121.54 108.43 1.1009 +IC H16A C15 *C16 H16B 1.1009 108.43 116.18 112.44 1.0973 +IC C13 C16 *C17 H17 1.5566 98.62 -112.31 108.27 1.1016 +IC C12 C14 *C13 C18 1.5283 109.26 123.58 114.19 1.5536 +IC C14 C13 C18 H18A 1.5366 114.19 4.73 112.02 1.1075 +IC H18A C13 *C18 H18B 1.1075 112.02 118.46 111.31 1.1080 +IC H18A C13 *C18 H18C 1.1075 112.02 -121.96 111.70 1.1059 +IC C5 C10 C19 H19A 1.5280 109.59 4.28 111.26 1.1078 +IC H19A C10 *C19 H19B 1.1078 111.26 120.71 111.90 1.1071 +IC H19A C10 *C19 H19C 1.1078 111.26 -119.86 110.79 1.1088 +IC C13 C16 *C17 C20 1.5566 98.62 124.35 118.99 1.5606 +IC C16 C17 C20 C22 1.5512 118.99 -1.33 112.57 1.5470 +IC C22 C17 *C20 C21 1.5470 112.57 123.04 107.65 1.5439 +IC C21 C17 *C20 H20 1.5439 107.65 117.51 109.34 1.1119 +IC C17 C20 C21 H21A 1.5606 107.65 56.27 110.43 1.1095 +IC H21A C20 *C21 H21B 1.1095 110.43 -120.25 109.86 1.1109 +IC H21A C20 *C21 H21C 1.1095 110.43 120.00 110.54 1.1093 +IC C17 C20 C22 C23 1.5606 112.57 -177.70 114.81 1.5506 +IC C23 C20 *C22 H22A 1.5506 114.81 119.77 108.00 1.1166 +IC H22A C20 *C22 H22B 1.1166 108.00 116.45 108.68 1.1124 +IC C20 C22 C23 C24 1.5470 114.81 166.35 110.40 1.4987 +IC C24 C22 *C23 H23A 1.4987 110.40 121.19 111.13 1.1081 +IC C24 C22 *C23 H23B 1.4987 110.40 -118.13 109.46 1.1111 +IC C22 C23 C24 N 1.5506 110.40 46.22 115.40 1.3366 +IC N C23 *C24 O24 1.3366 115.40 -179.81 120.30 1.2285 +IC C23 C24 N CC1 1.4987 115.40 -163.64 129.84 1.4417 +IC CC1 C24 *N HN 1.4417 129.84 178.15 124.42 1.0052 +IC C24 N CC1 CA 1.3366 129.84 -156.03 104.17 1.5535 +IC CA N *CC1 HC1 1.5535 104.17 116.15 110.25 1.1093 +IC HC1 N *CC1 CC2 1.1093 110.25 122.36 109.79 1.5587 +IC N CC1 CA OA1 1.4417 104.17 160.24 120.14 1.2563 +IC OA1 CC1 *CA OA2 1.2563 120.14 -176.18 115.58 1.2715 +IC N CC1 CC2 CC3 1.4417 109.79 58.95 114.87 1.5576 +IC CC3 CC1 *CC2 HC2A 1.5576 114.87 122.98 109.65 1.1108 +IC HC2A CC1 *CC2 HC2B 1.1108 109.65 116.68 107.14 1.1137 +IC CC1 CC2 CC3 CG 1.5587 114.87 -160.82 114.28 1.5329 +IC CG CC2 *CC3 HC3A 1.5329 114.28 119.62 110.64 1.1056 +IC HC3A CC2 *CC3 HC3B 1.1056 110.64 118.51 109.05 1.1085 +IC CC2 CC3 CG OG1 1.5576 114.28 -112.88 118.59 1.2602 +IC OG1 CC3 *CG OG2 1.2602 118.59 -177.02 117.98 1.2616 + +PRES AMGA 0.00 ! C3H4O2 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Alpha-Methyl Glu Acid CDCA Amide + + ! OA1 + ! || + ! O24 CA--OA2--CH3(M) + ! || | + ! OH Me21 C22 C24 CC1 CC3 OG1(-0.5) +ATOM CC1 CG311 0.17 ! | \ / \ / \ / \ / \ / +ATOM HC1 HGA1 0.09 ! C12 Me18 C20 C23 NH CC2 CG +ATOM CA CG2O2 0.90 ! / \ | / \ +ATOM OA1 OG2D1 -0.63 ! C11 C13---C17 OG2(-0.5) +ATOM OA2 OG302 -0.49 ! Me19 | | | +ATOM CM CG331 -0.31 ! C1 | C9 C14 C16 +ATOM HM1 HGA3 0.09 ! / \|/ \ / \ / +ATOM HM2 HGA3 0.09 ! C2 C10 C8 C15 +ATOM HM3 HGA3 0.09 ! | | | + ! C3 C5 C7 + ! / \ / \ / \ + ! HO C4 C6 OH + + ! Alpha-Methyl Glutamic Acid CDCA Amide + +BOND OA2 CM +BOND CM HM1 CM HM2 CM HM3 +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CM 1.5285 111.09 -178.91 115.08 1.4371 +IC HM1 CM OA2 CA 1.1113 109.28 179.56 115.08 1.3429 +IC HM2 CM OA2 CA 1.1136 110.99 60.48 115.08 1.3429 +IC HM3 CM OA2 CA 1.1135 110.99 -61.17 115.08 1.3429 + + +PRES GMGA 0.00 ! C3H5O2 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Gamma-Methyl Glu Acid CDCA Amide + + ! OA1(-0.5) + ! | + ! O24 CA--OA2(-0.5) + ! || | + ! OH Me21 C22 C24 CC1 CC3 OG1 + ! | \ / \ / \ / \ / \ // +ATOM CC3 CG321 0.08 ! C12 Me18 C20 C23 NH CC2 CG +ATOM HC3A HGA2 0.09 ! / \ | / \ +ATOM HC3B HGA2 0.09 ! C11 C13---C17 OG2--CM3(M) +ATOM CG CG2O2 0.90 ! Me19 | | | +ATOM OG1 OG2D1 -0.63 ! C1 | C9 C14 C16 +ATOM OG2 OG302 -0.49 ! / \|/ \ / \ / +ATOM CM CG331 -0.31 ! C2 C10 C8 C15 +ATOM HM1 HGA3 0.09 ! | | | +ATOM HM2 HGA3 0.09 ! C3 C5 C7 +ATOM HM3 HGA3 0.09 ! / \ / \ / \ + ! HO C4 C6 OH + + ! Gamma-Methyl Glutamic Acid CDCA Amide + +BOND OG2 CM +BOND CM HM1 CM HM2 CM HM3 +DELETE IMPR CG OG2 OG1 CC3 +DELETE IMPR CG OG2 OG1 CC3 +IMPR CG CC3 OG1 OG2 + +IC CC3 CG OG2 CM 1.5001 109.42 178.80 114.93 1.4378 +IC HM1 CM OG2 CG 1.1114 109.43 179.48 114.93 1.3439 +IC HM2 CM OG2 CG 1.1140 110.99 60.32 114.93 1.3439 +IC HM3 CM OG2 CG 1.1136 111.06 -61.13 114.93 1.3439 + + +PRES DMGA 0.00 ! C6H9O4 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Alpha,Gamma-Dimethyl Glu Acid CDCA Amide + +ATOM CC1 CG311 0.17 ! OA1 +ATOM HC1 HGA1 0.09 ! || +ATOM CA CG2O2 0.90 ! O24 CA--OA2--CH3(M) +ATOM OA1 OG2D1 -0.63 ! || | +ATOM OA2 OG302 -0.49 ! OH Me21 C22 C24 CC1 CC3 OG1 +ATOM CM CG331 -0.31 ! | \ / \ / \ / \ / \ // +ATOM HM1 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG +ATOM HM2 HGA3 0.09 ! / \ | / \ +ATOM HM3 HGA3 0.09 ! C11 C13---C17 OG2--CM3(N) +ATOM CC3 CG321 0.08 ! Me19 | | | +ATOM HC3A HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HC3B HGA2 0.09 ! / \|/ \ / \ / +ATOM CG CG2O2 0.90 ! C2 C10 C8 C15 +ATOM OG1 OG2D1 -0.63 ! | | | +ATOM OG2 OG302 -0.49 ! C3 C5 C7 +ATOM CN CG331 -0.31 ! / \ / \ / \ +ATOM HN1 HGA3 0.09 ! HO C4 C6 OH +ATOM HN2 HGA3 0.09 +ATOM HN3 HGA3 0.09 ! Alpha,Gamma-Dimethyl Glutamic Acid CDCA Amide + +BOND OA2 CM +BOND CM HM1 CM HM2 CM HM3 +BOND OG2 CN +BOND CN HN1 CN HN2 CN HN3 +DELETE IMPR CA OA2 OA1 CC1 +DELETE IMPR CG OG2 OG1 CC3 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 OG1 OG2 + +IC CC1 CA OA2 CM 1.5215 109.43 -179.14 114.39 1.4397 +IC HM1 CM OA2 CA 1.1119 109.81 179.92 114.39 1.3481 +IC HM2 CM OA2 CA 1.1147 111.25 60.55 114.39 1.3481 +IC HM3 CM OA2 CA 1.1148 111.21 -60.74 114.39 1.3481 +IC CC3 CG OG2 CN 1.5036 109.18 178.54 114.99 1.4389 +IC HN1 CN OG2 CG 1.1119 109.57 179.75 114.99 1.3378 +IC HN2 CN OG2 CG 1.1144 111.15 60.57 114.99 1.3378 +IC HN3 CN OG2 CG 1.1141 111.21 -60.90 114.99 1.3378 + +PRES AMGT 0.00 ! C9H15O4 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Methyl, Gamma Tert.Butyl Glu Acid CDCA Amide + +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 ! OA1 +ATOM CA CG2O2 0.90 ! || +ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH3(M) +ATOM OA2 OG302 -0.49 ! || | +ATOM CM CG331 -0.31 ! OH Me21 C22 C24 CC1 CC3 OG1 +ATOM HM1 HGA3 0.09 ! | \ / \ / \ / \ / \ // +ATOM HM2 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG CB1 +ATOM HM3 HGA3 0.09 ! / \ | / \ | +ATOM CC3 CG321 0.08 ! C11 C13---C17 OG2--CT--CB2 +ATOM HC3A HGA2 0.09 ! Me19 | | | | +ATOM HC3B HGA2 0.09 ! C1 | C9 C14 C16 CB3 +ATOM CG CG2O2 0.90 ! / \|/ \ / \ / +ATOM OG1 OG2D1 -0.63 ! C2 C10 C8 C15 +ATOM OG2 OG302 -0.49 ! | | | +ATOM CT CG301 -0.04 ! C3 C5 C7 +ATOM CB1 CG331 -0.27 ! / \ / \ / \ +ATOM HB11 HGA3 0.09 ! HO C4 C6 OH +ATOM HB12 HGA3 0.09 +ATOM HB13 HGA3 0.09 ! Alpha Methyl,Gamma Tert.Butyl Glutamic Acid CDCA Amide +ATOM CB2 CG331 -0.27 +ATOM HB21 HGA3 0.09 +ATOM HB22 HGA3 0.09 +ATOM HB23 HGA3 0.09 +ATOM CB3 CG331 -0.27 +ATOM HB31 HGA3 0.09 +ATOM HB32 HGA3 0.09 +ATOM HB33 HGA3 0.09 + +BOND OA2 CM +BOND CM HM1 CM HM2 CM HM3 +BOND OG2 CT +BOND CT CB1 CB1 HB11 CB1 HB12 CB1 HB13 +BOND CT CB2 CB2 HB21 CB2 HB22 CB2 HB23 +BOND CT CB3 CB3 HB31 CB3 HB32 CB3 HB33 +DELETE IMPR CA OA2 OA1 CC1 +DELETE IMPR CG OG2 OG1 CC3 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 OG1 OG2 + +IC CC1 CA OA2 CM 1.5216 109.43 -179.07 114.39 1.4397 +IC HM1 CM OA2 CA 1.1119 109.81 179.90 114.39 1.3481 +IC HM2 CM OA2 CA 1.1147 111.24 60.54 114.39 1.3481 +IC HM3 CM OA2 CA 1.1147 111.21 -60.74 114.39 1.3481 +IC CC3 CG OG2 CT 1.5056 108.23 179.34 121.50 1.4254 +IC CB1 CT OG2 CG 1.5308 105.14 179.25 121.50 1.3210 +IC CB2 CT OG2 CG 1.5354 111.04 62.01 121.50 1.3210 +IC CB3 CT OG2 CG 1.5354 110.89 -63.42 121.50 1.3210 +IC HB11 CB1 CT OG2 1.1097 110.37 -179.27 105.14 1.4254 +IC HB12 CB1 CT OG2 1.1088 110.29 60.60 105.14 1.4254 +IC HB13 CB1 CT OG2 1.1105 110.19 -59.24 105.14 1.4254 +IC HB21 CB2 CT OG2 1.1098 109.96 171.88 111.04 1.4254 +IC HB22 CB2 CT OG2 1.1099 110.24 52.17 111.04 1.4254 +IC HB23 CB2 CT OG2 1.1092 111.27 -68.59 111.04 1.4254 +IC HB31 CB3 CT OG2 1.1098 109.90 -171.74 110.89 1.4254 +IC HB32 CB3 CT OG2 1.1094 111.09 68.88 110.89 1.4254 +IC HB33 CB3 CT OG2 1.1092 110.31 -51.87 110.89 1.4254 + + + +PRES ATGM 0.00 ! C9H15O4 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Gamma Methyl, Alpha Tert.Butyl Glu Acid CDCA Amide + +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 ! OA1 CB1 CB2 +ATOM OA1 OG2D1 -0.63 ! || \ / +ATOM OA2 OG302 -0.49 ! O24 CA--OA2--CT--CB3 +ATOM CT CG301 -0.04 ! || | +ATOM CB1 CG331 -0.27 ! OH Me21 C22 C24 CC1 CC3 OG1 +ATOM HB11 HGA3 0.09 ! | \ / \ / \ / \ / \ // +ATOM HB12 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG +ATOM HB13 HGA3 0.09 ! / \ | / \ +ATOM CB2 CG331 -0.27 ! C11 C13---C17 OG2--CH3(M) +ATOM HB21 HGA3 0.09 ! Me19 | | | +ATOM HB22 HGA3 0.09 ! C1 | C9 C14 C16 +ATOM HB23 HGA3 0.09 ! / \|/ \ / \ / +ATOM CB3 CG331 -0.27 ! C2 C10 C8 C15 +ATOM HB31 HGA3 0.09 ! | | | +ATOM HB32 HGA3 0.09 ! C3 C5 C7 +ATOM HB33 HGA3 0.09 ! / \ / \ / \ +ATOM CC3 CG321 0.08 ! HO C4 C6 OH +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 ! Gamma Methyl, Alpha Tert.Butyl Glutamic Acid CDCA Amide +ATOM CG CG2O2 0.90 +ATOM OG1 OG2D1 -0.63 +ATOM OG2 OG302 -0.49 +ATOM CM CG331 -0.31 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 + +BOND OA2 CT +BOND CT CB1 CB1 HB11 CB1 HB12 CB1 HB13 +BOND CT CB2 CB2 HB21 CB2 HB22 CB2 HB23 +BOND CT CB3 CB3 HB31 CB3 HB32 CB3 HB33 +BOND OG2 CM +BOND CM HM1 CM HM2 CM HM3 +DELETE IMPR CA OA2 OA1 CC1 +DELETE IMPR CG OG2 OG1 CC3 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 OG1 OG2 + +IC CC1 CA OA2 CT 1.5243 108.15 -178.31 121.38 1.4251 +IC CB1 CT OA2 CA 1.5313 105.10 179.75 121.38 1.3318 +IC CB2 CT OA2 CA 1.5354 111.03 62.52 121.38 1.3318 +IC CB3 CT OA2 CA 1.5351 111.02 -62.94 121.38 1.3318 +IC HB11 CB1 CT OA2 1.1105 110.10 -179.76 105.10 1.4251 +IC HB12 CB1 CT OA2 1.1099 110.43 60.50 105.10 1.4251 +IC HB13 CB1 CT OA2 1.1100 110.42 -60.01 105.10 1.4251 +IC HB21 CB2 CT OA2 1.1101 109.87 172.54 111.03 1.4251 +IC HB22 CB2 CT OA2 1.1093 110.56 52.80 111.03 1.4251 +IC HB23 CB2 CT OA2 1.1095 111.28 -68.22 111.03 1.4251 +IC HB31 CB3 CT OA2 1.1101 109.93 -172.01 111.02 1.4251 +IC HB32 CB3 CT OA2 1.1095 111.24 68.69 111.02 1.4251 +IC HB33 CB3 CT OA2 1.1095 110.50 -52.18 111.02 1.4251 +IC CC3 CG OG2 CM 1.5032 109.19 178.53 114.98 1.4389 +IC HM1 CM OG2 CG 1.1119 109.57 179.56 114.98 1.3378 +IC HM2 CM OG2 CG 1.1145 111.16 60.39 114.98 1.3378 +IC HM3 CM OG2 CG 1.1141 111.21 -61.08 114.98 1.3378 + +PRES ABGA 0.00 ! C9H8O2 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Alpha-Benzyl Glu Acid CDCA Amide +ATOM CC1 CG311 0.17 ! OA1 CD1--CE1 +ATOM HC1 HGA1 0.09 ! || // \\ +ATOM CA CG2O2 0.90 ! O24 CA--OA2--CB--CZ CP +ATOM OA1 OG2D1 -0.63 ! || | \ __ / +ATOM OA2 OG302 -0.49 ! OH Me21 C22 C24 CM1 CC3 CD2--CE2 +ATOM CB CG321 -0.22 ! | \ / \ / \ / \ / \ +ATOM HB1 HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CG--OG1(-0.5) +ATOM HB2 HGA2 0.09 ! / \ | / | +ATOM CZ CG2R61 0.00 ! C11 C13---C17 OG2(-0.5) +ATOM CD1 CG2R61 -0.115 ! Me19 | | | +ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 +ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ / +ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15 +ATOM CE1 CG2R61 -0.115 ! | | | +ATOM HE1 HGR61 0.115 ! C3 C5 C7 +ATOM CE2 CG2R61 -0.115 ! / \ / \ / \ +ATOM HE2 HGR61 0.115 ! HO C4 C6 OH +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 ! Alpha-Benzyl Glutamic Acid CDCA Amide + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5276 110.26 -175.22 115.99 1.4474 +IC HB1 CB OA2 CA 1.1152 110.81 49.30 115.99 1.3364 +IC HB2 CB OA2 CA 1.1140 109.30 -69.99 115.99 1.3364 +IC CZ CB OA2 CA 1.5060 114.53 168.41 115.99 1.3364 +IC CD2 CZ CB OA2 1.4042 119.63 -39.76 114.53 1.4474 +IC CD1 CZ CB OA2 1.4055 120.89 141.67 114.53 1.4474 +IC CD1 CD2 *CZ CB 1.4055 119.47 -178.59 119.63 1.5060 +IC CD2 CZ CB HB1 1.4042 119.63 82.33 105.44 1.1152 +IC CD2 CZ CB HB2 1.4042 119.63 -161.94 108.22 1.1140 +IC CB CZ CD1 CE1 1.5060 120.89 178.93 120.21 1.4022 +IC CB CZ CD2 CE2 1.5060 119.63 -178.66 120.33 1.4001 +IC CZ CD1 CE1 CP 1.4055 120.21 -0.33 119.99 1.4018 +IC CD1 CE1 CP CE2 1.4022 119.99 0.00 119.98 1.4008 +IC CE1 CP CE2 CD2 1.4018 119.98 0.28 120.02 1.4001 +IC CE1 CZ *CD1 HD1 1.4022 120.21 179.92 119.72 1.0791 +IC CE2 CZ *CD2 HD2 1.4001 120.33 -179.34 119.97 1.0825 +IC CP CD1 *CE1 HE1 1.4018 119.99 -179.96 120.00 1.0797 +IC CP CD2 *CE2 HE2 1.4008 120.02 -179.26 119.27 1.0807 +IC CE1 CE2 *CP HP 1.4018 119.98 -179.91 119.82 1.0797 + +PRES GBGA 0.00 ! C9H9O2 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Gamma-Benzyl Glu Acid CDCA Amide +ATOM CC3 CG321 0.08 ! OA1(-0.5) +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2(-0.5) +ATOM CG CG2O2 0.90 ! || | +ATOM OG1 OG2D1 -0.63 ! OH Me21 C22 C24 CC1 CC3 CD1--CE1 +ATOM OG2 OG302 -0.49 ! | \ / \ / \ / \ / \ // \\ +ATOM CB CG321 -0.22 ! C12 Me18 C20 C23 NH CC2 CG--OG2--CB--CZ CP +ATOM HB1 HGA2 0.09 ! / \ | / || \ __ / +ATOM HB2 HGA2 0.09 ! C11 C13---C17 OG1 CD2--CE2 +ATOM CZ CG2R61 0.00 ! Me19 | | | +ATOM CD1 CG2R61 -0.115 ! C1 | C9 C14 C16 +ATOM HD1 HGR61 0.115 ! / \|/ \ / \ / +ATOM CD2 CG2R61 -0.115 ! C2 C10 C8 C15 +ATOM HD2 HGR61 0.115 ! | | | +ATOM CE1 CG2R61 -0.115 ! C3 C5 C7 +ATOM HE1 HGR61 0.115 ! / \ / \ / \ +ATOM CE2 CG2R61 -0.115 ! HO C4 C6 OH +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 ! Gamma-Benzyl Glutamic Acid CDCA Amide +ATOM HP HGR61 0.115 + +BOND OG2 CB +BOND CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CG OG2 OG1 CC3 +IMPR CG CC3 OG1 OG2 + +IC CC3 CG OG2 CB 1.5019 110.25 -178.87 116.50 1.4500 +IC HB1 CB OG2 CG 1.1166 111.80 -40.89 116.50 1.3367 +IC HB2 CB OG2 CG 1.1126 107.85 -156.53 116.50 1.3367 +IC CZ CB OG2 CG 1.5090 115.77 84.56 116.50 1.3367 +IC CD2 CZ CB OG2 1.4043 120.63 -105.67 115.77 1.4500 +IC CD1 CZ CB OG2 1.4036 119.72 73.22 115.77 1.4500 +IC CD1 CD2 *CZ CB 1.4036 119.63 178.88 120.63 1.5090 +IC CD2 CZ CB HB1 1.4043 120.63 21.27 108.88 1.1166 +IC CD2 CZ CB HB2 1.4043 120.63 134.60 106.33 1.1126 +IC CB CZ CD1 CE1 1.5090 119.72 -179.56 120.22 1.4014 +IC CB CZ CD2 CE2 1.5090 120.63 179.55 120.19 1.4015 +IC CZ CD1 CE1 CP 1.4036 120.22 0.20 119.95 1.4016 +IC CD1 CE1 CP CE2 1.4014 119.95 0.28 120.04 1.4017 +IC CE1 CP CE2 CD2 1.4016 120.04 -0.28 119.96 1.4015 +IC CE1 CZ *CD1 HD1 1.4014 120.22 179.19 119.50 1.0802 +IC CE2 CZ *CD2 HD2 1.4015 120.19 -178.97 119.56 1.0802 +IC CP CD1 *CE1 HE1 1.4016 119.95 179.43 119.88 1.0801 +IC CP CD2 *CE2 HE2 1.4017 119.96 -179.44 119.89 1.0800 +IC CE1 CE2 *CP HP 1.4016 120.04 -179.29 120.00 1.0800 + +PRES DBGA 0.00 ! C18H17O4 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Alpha,Gamma-Dibenzyl Glu Acid CDCA Amide + +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 ! OA1 CJ1--CK1 +ATOM CA CG2O2 0.90 ! || // \\ +ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH2(B)--CY CQ +ATOM OA2 OG302 -0.49 ! || | \ __ / +ATOM CB CG321 -0.22 ! OH Me21 C22 C24 CC1 CC3 CJ2--CK2 CD1--CE1 +ATOM HB1 HGA2 0.09 ! | \ / \ / \ / \ / \ // \\ +ATOM HB2 HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CG--OG2--CH2(N)--CZ CP +ATOM CY CG2R61 0.00 ! / \ | / || \ __ / +ATOM CJ1 CG2R61 -0.115 ! C11 C13---C17 OG1 CD2--CE2 +ATOM HJ1 HGR61 0.115 ! Me19 | | | +ATOM CJ2 CG2R61 -0.115 ! C1 | C9 C14 C16 +ATOM HJ2 HGR61 0.115 ! / \|/ \ / \ / +ATOM CK1 CG2R61 -0.115 ! C2 C10 C8 C15 +ATOM HK1 HGR61 0.115 ! | | | +ATOM CK2 CG2R61 -0.115 ! C3 C5 C7 +ATOM HK2 HGR61 0.115 ! / \ / \ / \ +ATOM CQ CG2R61 -0.115 ! HO C4 C6 OH +ATOM HQ HGR61 0.115 +ATOM CC3 CG321 0.08 ! Alpha,Gamma-Dibenzyl Glutamic Acid CDCA Amide +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 +ATOM CG CG2O2 0.90 +ATOM OG1 OG2D1 -0.63 +ATOM OG2 OG302 -0.49 +ATOM CN CG321 -0.22 +ATOM HN1 HGA2 0.09 +ATOM HN2 HGA2 0.09 +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND OG2 CN +BOND CN HN1 CN HN2 CN CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +DELETE IMPR CG OG2 OG1 CC3 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 OG1 OG2 + +IC CC1 CA OA2 CB 1.5206 108.90 105.00 116.86 1.4507 +IC HB1 CB OA2 CA 1.1132 108.27 147.25 116.86 1.3434 +IC HB2 CB OA2 CA 1.1177 112.85 31.14 116.86 1.3434 +IC CY CB OA2 CA 1.5069 114.70 -93.16 116.86 1.3434 +IC CJ2 CY CB OA2 1.4050 120.48 -91.04 114.70 1.4507 +IC CJ1 CY CB OA2 1.4039 119.88 87.42 114.70 1.4507 +IC CJ1 CJ2 *CY CB 1.4039 119.62 178.47 120.48 1.5069 +IC CJ2 CY CB HB1 1.4050 120.48 29.17 107.16 1.1132 +IC CJ2 CY CB HB2 1.4050 120.48 142.14 108.03 1.1177 +IC CB CY CJ1 CK1 1.5069 119.88 -178.91 120.21 1.4011 +IC CB CY CJ2 CK2 1.5069 120.48 178.97 120.16 1.4016 +IC CY CJ1 CK1 CQ 1.4039 120.21 0.12 119.97 1.4012 +IC CJ1 CK1 CQ CK2 1.4011 119.97 0.13 120.06 1.4013 +IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.07 119.97 1.4016 +IC CK1 CY *CJ1 HJ1 1.4011 120.21 179.67 119.77 1.0809 +IC CK2 CY *CJ2 HJ2 1.4016 120.16 179.94 119.94 1.0795 +IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.94 119.95 1.0807 +IC CQ CJ2 *CK2 HK2 1.4013 119.97 179.97 120.09 1.0805 +IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.96 120.02 1.0806 +IC CC3 CG OG2 CN 1.5035 108.85 -165.00 116.75 1.4498 +IC HN1 CN OG2 CG 1.1127 108.18 -45.00 116.75 1.3348 +IC HN2 CN OG2 CG 1.1172 112.24 75.00 116.75 1.3348 +IC CZ CN OG2 CG 1.5070 115.12 -165.00 116.75 1.3348 +IC CD2 CZ CN OG2 1.4041 120.43 180.00 115.12 1.4498 +IC CD1 CZ CN OG2 1.4041 119.89 0.00 115.12 1.4498 +IC CD1 CD2 *CZ CN 1.4041 119.66 178.41 120.43 1.5070 +IC CD2 CZ CN HB1 1.4041 120.43 -88.94 130.32 7.6318 +IC CD2 CZ CN HB2 1.4041 120.43 -83.96 118.87 8.2110 +IC CN CZ CD1 CE1 1.5070 119.89 -179.11 120.18 1.4013 +IC CN CZ CD2 CE2 1.5070 120.43 179.10 120.17 1.4013 +IC CZ CD1 CE1 CP 1.4041 120.18 0.23 119.96 1.4014 +IC CD1 CE1 CP CE2 1.4013 119.96 0.23 120.06 1.4014 +IC CE1 CP CE2 CD2 1.4014 120.06 -0.23 119.97 1.4013 +IC CE1 CZ *CD1 HD1 1.4013 120.18 179.46 119.82 1.0792 +IC CE2 CZ *CD2 HD2 1.4013 120.17 -179.25 119.77 1.0805 +IC CP CD1 *CE1 HE1 1.4014 119.96 179.64 120.04 1.0805 +IC CP CD2 *CE2 HE2 1.4014 119.97 -179.65 119.97 1.0805 +IC CE1 CE2 *CP HP 1.4014 120.06 -179.54 119.96 1.0805 + +PRES AL 1.00 ! C3H9N cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Lysine CDCA Amide + + ! OA1(-0.5) + ! | + ! O24 CA--OA2(-0.5) +DELETE ATOM CG ! || | +DELETE ATOM OG1 ! OH Me21 C22 C24 CC1 CC3 CC5 +DELETE ATOM OG2 ! | \ / \ / \ / \ / \ / \ +ATOM CC3 CG321 -0.18 ! C12 Me18 C20 C23 NH CC2 CC4 NH3(+1) +ATOM HC3A HGA2 0.09 ! / \ | / +ATOM HC3B HGA2 0.09 ! C11 C13---C17 +ATOM CC4 CG321 -0.18 ! Me19 | | | +ATOM HC4A HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HC4B HGA2 0.09 ! / \|/ \ / \ / +ATOM CC5 CG324 0.13 ! C2 C10 C8 C15 +ATOM HC5A HGA2 0.09 ! | | | +ATOM HC5B HGA2 0.09 ! C3 C5 C7 +ATOM NL NG3P3 -0.30 ! / \ / \ / \ +ATOM HL1 HGP2 0.33 ! HO C4 C6 OH +ATOM HL2 HGP2 0.33 +ATOM HL3 HGP2 0.33 ! Alpha Lysine CDCA Amide + +BOND CC3 CC4 CC4 HC4A CC4 HC4B +BOND CC4 CC5 CC5 HC5A CC5 HC5B +BOND CC5 NL NL HL1 NL HL2 NL HL3 + +IC CC1 CC2 CC3 CC4 1.5561 114.54 179.98 116.18 1.5479 +IC CC2 CC3 CC4 CC5 1.5463 116.18 -57.56 115.63 1.5430 +IC CC5 CC3 *CC4 HC4A 1.5430 115.63 -123.18 108.29 1.1129 +IC HC4A CC3 *CC4 HC4B 1.1129 108.29 -115.77 107.94 1.1143 +IC CC3 CC4 CC5 NL 1.5479 115.63 -52.00 111.91 1.4822 +IC NL CC4 *CC5 HC5A 1.4822 111.91 119.56 110.77 1.1051 +IC NL CC4 *CC5 HC5B 1.4822 111.91 -121.02 110.60 1.1019 +IC HL1 NL CC5 CC4 1.0369 112.46 -11.49 111.91 1.5430 +IC HL2 NL CC5 CC4 1.0708 105.60 100.09 111.91 1.5430 +IC HL3 NL CC5 CC4 1.0308 115.27 -141.75 111.91 1.5430 + +PRES ALME 1.00 ! C6H13NO2 cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Lysine Methyl Ester CDCA Amide + +DELETE ATOM CG +DELETE ATOM OG1 +DELETE ATOM OG2 +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 ! OA1 +ATOM CA CG2O2 0.90 ! || +ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH3(M) +ATOM OA2 OG302 -0.49 ! || | +ATOM CM CG331 -0.31 ! OH Me21 C22 C24 CC1 CC3 CC5 +ATOM HM1 HGA3 0.09 ! | \ / \ / \ / \ / \ / \ +ATOM HM2 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CC4 NH3(+1) +ATOM HM3 HGA3 0.09 ! / \ | / +ATOM CC3 CG321 -0.18 ! C11 C13---C17 +ATOM HC3A HGA2 0.09 ! Me19 | | | +ATOM HC3B HGA2 0.09 ! C1 | C9 C14 C16 +ATOM CC4 CG321 -0.18 ! / \|/ \ / \ / +ATOM HC4A HGA2 0.09 ! C2 C10 C8 C15 +ATOM HC4B HGA2 0.09 ! | | | +ATOM CC5 CG324 0.13 ! C3 C5 C7 +ATOM HC5A HGA2 0.09 ! / \ / \ / \ +ATOM HC5B HGA2 0.09 ! HO C4 C6 OH +ATOM NL NG3P3 -0.30 +ATOM HL1 HGP2 0.33 ! Alpha Lysine Methyl Ester CDCA Amide +ATOM HL2 HGP2 0.33 +ATOM HL3 HGP2 0.33 + +BOND OA2 CM CM HM1 CM HM2 CM HM3 +BOND CC3 CC4 CC4 HC4A CC4 HC4B +BOND CC4 CC5 CC5 HC5A CC5 HC5B +BOND CC5 NL NL HL1 NL HL2 NL HL3 +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CM 1.5257 109.81 -179.93 115.57 1.4395 +IC HM1 CM OA2 CA 1.1130 109.51 -178.65 115.57 1.3318 +IC HM2 CM OA2 CA 1.1137 111.53 62.15 115.57 1.3318 +IC HM3 CM OA2 CA 1.1147 111.32 -60.00 115.57 1.3318 +IC CC1 CC2 CC3 CC4 1.5577 114.43 -162.39 114.31 1.5433 +IC CC2 CC3 CC4 CC5 1.5429 114.31 -58.57 113.71 1.5434 +IC CC5 CC3 *CC4 HC4A 1.5434 113.71 -122.33 108.53 1.1138 +IC HC4A CC3 *CC4 HC4B 1.1138 108.53 -116.24 108.97 1.1147 +IC CC3 CC4 CC5 NL 1.5433 113.71 -46.10 111.29 1.4903 +IC NL CC4 *CC5 HC5A 1.4903 111.29 119.98 110.79 1.1033 +IC NL CC4 *CC5 HC5B 1.4903 111.29 -120.90 110.69 1.1030 +IC HL1 NL CC5 CC4 1.0382 110.29 -57.73 111.29 1.5434 +IC HL2 NL CC5 CC4 1.0532 109.68 61.17 111.29 1.5434 +IC HL3 NL CC5 CC4 1.0388 111.18 -179.42 111.29 1.5434 + + +!end bile acids, chayan, dec2006 + +!Bile acids and related compounds, chayan, may2007 +RESI BAB1 -1.00 ! C29H47N2O6 Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha +GROUP +ATOM C3 CG311 0.14 ! OG +ATOM O3 OG311 -0.65 ! || +ATOM H3' HGP1 0.42 ! CG--NT--HT2 +ATOM H3 HGA1 0.09 ! / HT1 +GROUP ! CC3 +ATOM C4 CG321 -0.18 ! \ +ATOM H4A HGA2 0.09 ! O24 CC2 +ATOM H4B HGA2 0.09 ! || / +GROUP ! H Me21 C22 C24 CC1 +ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ +ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) +GROUP ! / \ | / | +ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5) +ATOM H6A HGA2 0.09 ! Me19 | | | +ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C7 CG311 0.14 ! C2 C10 C8 C15 +ATOM O7 OG311 -0.65 ! | | | +ATOM H7' HGP1 0.42 ! C3 C5 C7 +ATOM H7 HGA1 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM C8 CG311 -0.09 +ATOM H8 HGA1 0.09 ! BAB1 +GROUP +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM C24 CG2O1 0.51 +ATOM O24 OG2D1 -0.51 +ATOM N NG2S1 -0.47 +ATOM HN HGP1 0.47 +GROUP +ATOM CC1 CG311 -0.19 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O3 0.62 +ATOM OA1 OG2D2 -0.76 +ATOM OA2 OG2D2 -0.76 +GROUP +ATOM CC2 CG321 -0.18 +ATOM HC2A HGA2 0.09 +ATOM HC2B HGA2 0.09 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 +GROUP +ATOM CG CG2O1 0.55 +ATOM OG OG2D1 -0.55 +ATOM NT NG2S2 -0.62 +ATOM HT1 HGP1 0.32 +ATOM HT2 HGP1 0.30 + +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7 C7 O7 O7 H7' +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 C24 C24 O24 +BOND C24 N N HN +BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 +BOND CC2 HC2A CC2 HC2B CC2 CC3 +BOND CC3 HC3A CC3 HC3B CC3 CG +BOND CG OG CG NT NT HT1 NT HT2 +IMPR C24 C23 N O24 +IMPR CA OA2 OA1 CC1 +IMPR CG CC3 NT OG + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +!ICs based on arbitrary CHARMM optimized structure +IC C1 C2 C3 C4 1.5325 111.68 -49.45 111.84 1.5383 +IC C2 C3 C4 C5 1.5339 111.84 43.93 115.68 1.5598 +IC C3 C4 C5 C6 1.5383 115.68 -175.10 109.02 1.5521 +IC C4 C5 C6 C7 1.5598 109.02 85.47 114.98 1.5441 +IC C5 C6 C7 C8 1.5521 114.98 39.04 113.05 1.5290 +IC C7 C8 C9 C10 1.5290 114.08 58.26 109.48 1.5439 +IC C8 C9 C10 C1 1.5323 109.48 179.67 111.99 1.5563 +IC C9 C10 C1 C2 1.5439 111.99 63.33 113.83 1.5325 +IC O3 C3 C4 C5 1.4163 109.09 162.18 115.68 1.5598 +IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163 +IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144 +IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 +IC C2 C3 O3 H3' 1.5339 107.07 70.05 104.87 0.9608 +IC C5 C3 *C4 H4A 1.5598 115.68 122.75 108.69 1.1111 +IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113 +IC C10 C4 *C5 H5 1.5279 114.70 116.72 105.03 1.1175 +IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113 +IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112 +IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137 +IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091 +IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113 +IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128 +IC C6 C7 C8 C14 1.5441 113.05 -166.95 108.56 1.5542 +IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.08 1.5323 +IC C7 C8 C14 C13 1.5290 108.56 -174.20 113.13 1.5425 +IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285 +IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435 +IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5533 +IC C17 C14 *C13 C12 1.5731 98.18 119.81 107.46 1.5340 +IC C14 C13 C12 C11 1.5425 107.46 55.26 111.18 1.5432 +IC C8 C6 *C7 O7 1.5290 113.05 -126.94 107.98 1.4218 +IC O7 C6 *C7 H7 1.4218 107.98 -113.62 107.19 1.1164 +IC C6 C7 O7 H7' 1.5441 107.98 177.77 105.26 0.9614 +IC C9 C7 *C8 H8 1.5323 114.08 122.47 107.18 1.1067 +IC C10 C8 *C9 H9 1.5439 109.48 -117.10 106.56 1.1138 +IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090 +IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111 +IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.88 1.1059 +IC H12A C13 *C12 H12B 1.1059 111.88 119.47 108.82 1.1125 +IC C13 C8 *C14 H14 1.5425 113.13 -118.30 108.46 1.1150 +IC C16 C14 *C15 H15A 1.5435 103.56 119.15 111.17 1.1002 +IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988 +IC C17 C15 *C16 H16A 1.5533 106.91 121.49 110.78 1.0992 +IC H16A C15 *C16 H16B 1.0992 110.78 117.20 110.97 1.0999 +IC C13 C16 *C17 H17 1.5731 98.41 -112.89 110.39 1.1009 +IC C12 C14 *C13 C18 1.5340 107.46 121.97 114.21 1.5526 +IC C14 C13 C18 H18A 1.5425 114.21 116.84 111.38 1.1064 +IC H18A C13 *C18 H18B 1.1064 111.38 119.04 110.59 1.1085 +IC H18A C13 *C18 H18C 1.1064 111.38 -120.17 111.91 1.1058 +IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 +IC C5 C10 C19 H19A 1.5279 109.53 5.08 111.17 1.1079 +IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1061 +IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093 +IC C13 C16 *C17 C20 1.5731 98.41 127.01 111.83 1.5649 +IC C16 C17 C20 C22 1.5533 111.83 71.96 108.75 1.5519 +IC C22 C17 *C20 C21 1.5519 108.75 122.38 112.90 1.5396 +IC C21 C17 *C20 H20 1.5396 112.90 120.78 108.89 1.1119 +IC C17 C20 C21 H21A 1.5649 112.90 71.88 110.45 1.1079 +IC H21A C20 *C21 H21B 1.1079 110.45 -121.55 110.43 1.1103 +IC H21A C20 *C21 H21C 1.1079 110.45 118.45 110.89 1.1089 +IC C17 C20 C22 C23 1.5649 108.75 -163.10 113.67 1.5524 +IC C23 C20 *C22 H22A 1.5524 113.67 119.92 108.15 1.1127 +IC H22A C20 *C22 H22B 1.1127 108.15 116.44 108.31 1.1133 +IC C20 C22 C23 C24 1.5519 113.67 176.63 114.01 1.5029 +IC C24 C22 *C23 H23A 1.5029 114.01 120.77 110.50 1.1097 +IC H23A C22 *C23 H23B 1.1097 110.50 118.82 109.42 1.1112 +IC C22 C23 C24 N 1.5524 114.01 0.05 116.58 1.3364 +IC N C23 *C24 O24 1.3364 116.58 -179.90 119.94 1.2265 +IC C23 C24 N CC1 1.5029 116.58 178.79 130.40 1.4446 +IC CC1 C24 *N HN 1.4446 130.40 -174.70 123.77 1.0138 +IC C24 N CC1 CA 1.3364 130.40 -170.40 102.83 1.5482 +IC CA N *CC1 HC1 1.5482 102.83 114.75 109.50 1.1102 +IC HC1 N *CC1 CC2 1.1102 109.50 123.68 113.47 1.5536 +IC N CC1 CA OA1 1.4446 102.83 178.79 119.90 1.2534 +IC OA1 CC1 *CA OA2 1.2534 119.90 177.56 115.53 1.2691 +IC N CC1 CC2 CC3 1.4446 113.47 60.10 115.05 1.5552 +IC CC3 CC1 *CC2 HC2A 1.5552 115.05 126.07 109.17 1.1118 +IC HC2A CC1 *CC2 HC2B 1.1118 109.17 114.51 106.60 1.1142 +IC CC1 CC2 CC3 CG 1.5536 115.05 107.73 115.32 1.5034 +IC CG CC2 *CC3 HC3A 1.5034 115.32 119.05 108.25 1.1125 +IC HC3A CC2 *CC3 HC3B 1.1125 108.25 117.32 110.47 1.1095 +IC CC2 CC3 CG NT 1.5552 115.32 -46.42 118.71 1.3503 +IC NT CC3 *CG OG 1.3503 118.71 -179.05 119.96 1.2327 +IC CC3 CG NT HT2 1.5034 118.71 -177.78 118.60 0.9905 +IC HT2 CG *NT HT1 0.9905 118.60 177.52 119.35 1.0169 + +PRES G4MP 1.00 ! C7H14N2O (01OH03), cacha +! This compund has 4-methylamine piperidine at gamma-position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 ! OG CG2--CG3 HG41 +ATOM OG OG2D1 -0.51 ! || / \ / +ATOM NT NG2S1 -0.47 ! CG---NT--CGT--CG1 NG4 (+) +ATOM HT1 HGP1 0.47 ! / HT1 \ / \ +GROUP ! CC3 CG6--CG5 HG42 +ATOM CGT CG321 -0.18 ! \ +ATOM HGT1 HGA2 0.09 ! O24 CC2 +ATOM HGT2 HGA2 0.09 ! || / +GROUP ! H Me21 C22 C24 CC1 +ATOM CG1 CG311 -0.09 ! | \ / \ / \ / \ +ATOM HG1 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) +GROUP ! / \ | / | +ATOM CG2 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5) +ATOM HG21 HGA2 0.09 ! Me19 | | | +ATOM HG22 HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CG3 CG324 0.20 ! C2 C10 C8 C15 +ATOM HG31 HGA2 0.09 ! | | | +ATOM HG32 HGA2 0.09 ! C3 C5 C7 +ATOM NG4 NG3P2 -0.40 ! / \ / \ / \ +ATOM HG41 HGP2 0.32 ! HO C4 C6 OH +ATOM HG42 HGP2 0.32 +ATOM CG5 CG324 0.20 ! G4MP (01OH03) +ATOM HG51 HGA2 0.09 +ATOM HG52 HGA2 0.09 +GROUP +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 NG4 +BOND NG4 HG41 NG4 HG42 NG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 + +IC OG CG NT CGT 1.2271 121.41 13.20 121.99 1.4538 +IC CG NT CGT HGT1 1.3456 121.99 88.64 107.55 1.1142 +IC HGT1 NT *CGT HGT2 1.1142 107.55 -116.19 111.07 1.1174 +IC HGT1 NT *CGT CG1 1.1142 107.55 121.44 115.04 1.5450 +IC NT CGT CG1 HG1 1.4538 115.04 77.21 107.27 1.1164 +IC HG1 CGT *CG1 CG2 1.1164 107.27 -117.50 111.92 1.5436 +IC HG1 CGT *CG1 CG6 1.1164 107.27 118.24 109.86 1.5466 +IC CGT CG1 CG2 CG3 1.5450 111.92 -173.65 113.31 1.5201 +IC CG3 CG1 *CG2 HG21 1.5201 113.31 123.02 108.94 1.1140 +IC CG3 CG1 *CG2 HG22 1.5201 113.31 -119.66 109.16 1.1145 +IC CG1 CG2 CG3 NG4 1.5436 113.31 55.01 108.23 1.5017 +IC NG4 CG2 *CG3 HG31 1.5017 108.23 116.95 112.61 1.1038 +IC NG4 CG2 *CG3 HG32 1.5017 108.23 -117.23 113.22 1.1028 +IC CG2 CG3 NG4 CG5 1.5201 108.23 -61.48 112.36 1.5048 +IC CG5 CG3 *NG4 HG41 1.5048 112.36 118.67 107.00 1.0106 +IC CG5 CG3 *NG4 HG42 1.5048 112.36 -125.21 110.67 1.0050 +IC CG3 NG4 CG5 CG6 1.5017 112.36 62.10 109.26 1.5264 +IC CG6 NG4 *CG5 HG51 1.5264 109.26 121.78 105.74 1.1029 +IC CG6 NG4 *CG5 HG52 1.5264 109.26 -121.65 105.59 1.1034 +IC CG5 CG1 *CG6 HG61 1.5264 111.91 -121.76 108.69 1.1133 +IC CG5 CG1 *CG6 HG62 1.5264 111.91 121.65 108.91 1.1129 + + +PRES G4MPAB 1.00 ! C16H22N2O3 (010203D), cacha +! This compound has 4-methylamine piperidine at gamma position +! and benzyl at alpha position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 ! OG CG2--CG3 HG41 +ATOM NT NG2S1 -0.47 ! || / \ / +ATOM HT1 HGP1 0.47 ! CG---NT--CGT--CG1 NG4 (+) +GROUP ! / HT1 \ / \ +ATOM CGT CG321 -0.18 ! CC3 CG6--CG5 HG42 +ATOM HGT1 HGA2 0.09 ! \ +ATOM HGT2 HGA2 0.09 ! O24 CC2 +GROUP ! || / +ATOM CG1 CG311 -0.09 ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM HG1 HGA1 0.09 ! | \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CA--OA2--CB--CZ CP +ATOM CG2 CG321 -0.18 ! / \ | / || \ __ / +ATOM HG21 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2 +ATOM HG22 HGA2 0.09 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CG3 CG324 0.20 ! / \|/ \ / \ / +ATOM HG31 HGA2 0.09 ! C2 C10 C8 C15 +ATOM HG32 HGA2 0.09 ! | | | +ATOM NG4 NG3P2 -0.40 ! C3 C5 C7 +ATOM HG41 HGP2 0.32 ! / \ / \ / \ +ATOM HG42 HGP2 0.32 ! HO C4 C6 OH +ATOM CG5 CG324 0.20 +ATOM HG51 HGA2 0.09 ! G4MPAB (010203D) +ATOM HG52 HGA2 0.09 +GROUP +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 NG4 +BOND NG4 HG41 NG4 HG42 NG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +BOND OA2 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5235 109.54 -176.41 116.53 1.4472 +IC CA OA2 CB HB1 1.3360 116.53 -64.48 110.30 1.1156 +IC CA OA2 CB CZ 1.3360 116.53 176.13 113.68 1.5063 +IC CA OA2 CB HB2 1.3360 116.53 54.52 110.72 1.1160 +IC OA2 CB CZ CD2 1.4472 113.68 -117.39 121.22 1.4060 +IC OA2 CB CZ CD1 1.4472 113.68 62.45 119.30 1.4048 +IC CD1 CD2 *CZ CB 1.4048 119.48 179.84 121.22 1.5063 +IC CD2 CZ CB HB1 1.4060 121.22 121.02 106.39 1.1156 +IC CD2 CZ CB HB2 1.4060 121.22 5.79 107.87 1.1160 +IC CB CZ CD1 CE1 1.5063 119.30 179.52 120.29 1.4015 +IC CB CZ CD2 CE2 1.5063 121.22 -179.50 120.19 1.4018 +IC CZ CD1 CE1 CP 1.4048 120.29 0.00 119.94 1.4007 +IC CD1 CE1 CP CE2 1.4015 119.94 0.62 120.09 1.4005 +IC CE1 CP CE2 CD2 1.4007 120.09 -0.61 120.00 1.4018 +IC CE1 CZ *CD1 HD1 1.4015 120.29 -179.48 119.81 1.0800 +IC CE2 CZ *CD2 HD2 1.4018 120.19 179.40 120.20 1.0796 +IC CP CD1 *CE1 HE1 1.4007 119.94 -179.57 120.13 1.0809 +IC CP CD2 *CE2 HE2 1.4005 120.00 179.35 120.25 1.0815 +IC CE1 CE2 *CP HP 1.4007 120.09 -179.52 119.77 1.0816 +IC OG CG NT CGT 1.2237 121.80 2.70 123.40 1.4463 +IC CG NT CGT HGT1 1.3437 123.40 165.76 109.15 1.1140 +IC HGT1 NT *CGT HGT2 1.1140 109.15 -116.48 109.48 1.1169 +IC HGT1 NT *CGT CG1 1.1140 109.15 121.76 113.44 1.5425 +IC NT CGT CG1 HG1 1.4463 113.44 57.56 106.98 1.1180 +IC HG1 CGT *CG1 CG2 1.1180 106.98 -118.28 112.49 1.5449 +IC HG1 CGT *CG1 CG6 1.1180 106.98 116.87 111.08 1.5446 +IC CGT CG1 CG2 CG3 1.5425 112.49 179.28 110.63 1.5296 +IC CG3 CG1 *CG2 HG21 1.5296 110.63 122.32 109.32 1.1119 +IC CG3 CG1 *CG2 HG22 1.5296 110.63 -120.00 109.52 1.1129 +IC CG1 CG2 CG3 NG4 1.5449 110.63 55.35 110.03 1.5090 +IC NG4 CG2 *CG3 HG31 1.5090 110.03 117.95 113.07 1.1028 +IC NG4 CG2 *CG3 HG32 1.5090 110.03 -117.03 112.44 1.1041 +IC CG2 CG3 NG4 CG5 1.5296 110.03 -57.44 113.44 1.5087 +IC CG5 CG3 *NG4 HG41 1.5087 113.44 120.02 108.22 1.0087 +IC CG5 CG3 *NG4 HG42 1.5087 113.44 -123.98 110.17 1.0071 +IC CG3 NG4 CG5 CG6 1.5090 113.44 57.59 109.66 1.5282 +IC CG6 NG4 *CG5 HG51 1.5282 109.66 122.28 105.76 1.1029 +IC CG6 NG4 *CG5 HG52 1.5282 109.66 -121.41 105.40 1.1040 +IC CG5 CG1 *CG6 HG61 1.5282 110.78 -122.43 109.37 1.1120 +IC CG5 CG1 *CG6 HG62 1.5282 110.78 120.30 108.99 1.1138 + +PRES G4P 1.00 ! C6H12N2O (01OH02), cacha +! This compound has 4-amine piperidine at gamma position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 ! OG CG2--CG3 HG41 +ATOM OG OG2D1 -0.51 ! || / \ / +ATOM NT NG2S1 -0.47 ! CG--NT--CG1 NG4 +ATOM HT1 HGP1 0.47 ! / HT1 \ / \ +GROUP ! CC3 CG6--CG5 HG42 +ATOM CG1 CG311 -0.09 ! \ +ATOM HG1 HGA1 0.09 ! O24 CC2 +GROUP ! || / +ATOM CG2 CG321 -0.18 ! H Me21 C22 C24 CC1 +ATOM HG21 HGA2 0.09 ! | \ / \ / \ / \ +ATOM HG22 HGA2 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) +GROUP ! / \ | / | +ATOM CG3 CG324 0.20 ! C11 C13---C17 OA2 (-0.5) +ATOM HG31 HGA2 0.09 ! Me19 | | | +ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM NG4 NG3P2 -0.40 ! / \|/ \ / \ / +ATOM HG41 HGP2 0.32 ! C2 C10 C8 C15 +ATOM HG42 HGP2 0.32 ! | | | +ATOM CG5 CG324 0.20 ! C3 C5 C7 +ATOM HG51 HGA2 0.09 ! / \ / \ / \ +ATOM HG52 HGA2 0.09 ! HO C4 C6 OH +GROUP +ATOM CG6 CG321 -0.18 ! G4P (01OH02) +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 + +BOND NT CG1 CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 NG4 +BOND NG4 HG41 NG4 HG42 NG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 + +IC OG CG NT CG1 1.2252 121.32 5.10 125.38 1.4376 +IC CG NT CG1 HG1 1.3388 125.38 -51.92 107.87 1.1178 +IC HG1 NT *CG1 CG2 1.1178 107.87 -118.28 109.63 1.5451 +IC HG1 NT *CG1 CG6 1.1178 107.87 120.36 111.16 1.5418 +IC NT CG1 CG2 CG3 1.4376 109.63 -92.37 112.88 1.5415 +IC CG3 CG1 *CG2 HG21 1.5415 112.88 121.50 108.63 1.1130 +IC CG3 CG1 *CG2 HG22 1.5415 112.88 -121.67 109.79 1.1112 +IC CG1 CG2 CG3 NG4 1.5451 112.88 27.90 112.58 1.5035 +IC NG4 CG2 *CG3 HG31 1.5035 112.58 118.55 112.20 1.1031 +IC NG4 CG2 *CG3 HG32 1.5035 112.58 -117.34 112.10 1.1033 +IC CG2 CG3 NG4 CG5 1.5415 112.58 -56.71 115.17 1.5102 +IC CG5 CG3 *NG4 HG41 1.5102 115.17 117.55 107.51 1.0298 +IC CG5 CG3 *NG4 HG42 1.5102 115.17 -129.75 113.29 1.0008 +IC CG3 NG4 CG5 CG6 1.5035 115.17 21.27 111.60 1.5345 +IC CG6 NG4 *CG5 HG51 1.5345 111.60 121.58 104.25 1.1051 +IC CG6 NG4 *CG5 HG52 1.5345 111.60 -123.20 105.77 1.1005 +IC CG5 CG1 *CG6 HG61 1.5345 110.88 -120.54 109.69 1.1126 +IC CG5 CG1 *CG6 HG62 1.5345 110.88 122.25 109.27 1.1110 + +PRES G4PAB 1.00 ! C15H20N2O3 (010202D), cacha +! This compound has 4-amine piperidine at gamma position +! and benzyl at alpha position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 ! OG CG2--CG3 HG41 +ATOM NT NG2S1 -0.47 ! || / \ / +ATOM HT1 HGP1 0.47 ! CG--NT--CG1 NG4 (+) +GROUP ! / HT1 \ / \ +ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 HG42 +ATOM HG1 HGA1 0.09 ! \ +GROUP ! O24 CC2 +ATOM CG2 CG321 -0.18 ! || / +ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CA--OA2--CB--CZ CP +ATOM CG3 CG324 0.20 ! / \ | / || \ __ / +ATOM HG31 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2 +ATOM HG32 HGA2 0.09 ! Me19 | | | +ATOM NG4 NG3P2 -0.40 ! C1 | C9 C14 C16 +ATOM HG41 HGP2 0.32 ! / \|/ \ / \ / +ATOM HG42 HGP2 0.32 ! C2 C10 C8 C15 +ATOM CG5 CG324 0.20 ! | | | +ATOM HG51 HGA2 0.09 ! C3 C5 C7 +ATOM HG52 HGA2 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 ! G4PAB (010202D) +ATOM HG62 HGA2 0.09 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CG1 CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 NG4 +BOND NG4 HG41 NG4 HG42 NG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +BOND OA2 CB +BOND CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5231 109.59 -176.73 116.72 1.4465 +IC HB1 CB OA2 CA 1.1156 110.71 55.90 116.72 1.3350 +IC HB2 CB OA2 CA 1.1156 110.36 -63.25 116.72 1.3350 +IC CZ CB OA2 CA 1.5059 113.59 177.35 116.72 1.3350 +IC CD2 CZ CB OA2 1.4060 121.17 -112.96 113.59 1.4465 +IC CD1 CZ CB OA2 1.4048 119.33 66.62 113.59 1.4465 +IC CD1 CD2 *CZ CB 1.4048 119.49 179.58 121.17 1.5059 +IC CD2 CZ CB HB1 1.4060 121.17 10.10 107.80 1.1156 +IC CD2 CZ CB HB2 1.4060 121.17 125.42 106.41 1.1156 +IC CB CZ CD1 CE1 1.5059 119.33 179.62 120.28 1.4015 +IC CB CZ CD2 CE2 1.5059 121.17 -179.61 120.18 1.4018 +IC CZ CD1 CE1 CP 1.4048 120.28 0.06 119.94 1.4006 +IC CD1 CE1 CP CE2 1.4015 119.94 0.67 120.09 1.4005 +IC CE1 CP CE2 CD2 1.4006 120.09 -0.65 120.00 1.4018 +IC CE1 CZ *CD1 HD1 1.4015 120.28 -179.55 119.88 1.0800 +IC CE2 CZ *CD2 HD2 1.4018 120.18 179.50 120.27 1.0795 +IC CP CD1 *CE1 HE1 1.4006 119.94 -179.64 120.14 1.0810 +IC CP CD2 *CE2 HE2 1.4005 120.00 179.44 120.29 1.0816 +IC CE1 CE2 *CP HP 1.4006 120.09 -179.41 119.77 1.0817 +IC OG CG NT CG1 1.2229 121.22 -0.98 123.49 1.4328 +IC CG NT CG1 HG1 1.3417 123.49 42.04 108.39 1.1209 +IC HG1 NT *CG1 CG2 1.1209 108.39 -119.14 110.90 1.5409 +IC HG1 NT *CG1 CG6 1.1209 108.39 118.05 110.60 1.5391 +IC NT CG1 CG2 CG3 1.4328 110.90 179.86 110.81 1.5271 +IC CG3 CG1 *CG2 HG21 1.5271 110.81 122.78 109.51 1.1117 +IC CG3 CG1 *CG2 HG22 1.5271 110.81 -120.05 109.07 1.1144 +IC CG1 CG2 CG3 NG4 1.5409 110.81 56.29 109.54 1.5089 +IC NG4 CG2 *CG3 HG31 1.5089 109.54 117.78 113.14 1.1028 +IC NG4 CG2 *CG3 HG32 1.5089 109.54 -116.99 112.54 1.1039 +IC CG2 CG3 NG4 CG5 1.5271 109.54 -57.03 113.50 1.5096 +IC CG5 CG3 *NG4 HG41 1.5096 113.50 120.09 108.06 1.0087 +IC CG5 CG3 *NG4 HG42 1.5096 113.50 -124.10 110.07 1.0071 +IC CG3 NG4 CG5 CG6 1.5089 113.50 56.82 110.03 1.5304 +IC CG6 NG4 *CG5 HG51 1.5304 110.03 122.41 105.69 1.1028 +IC CG6 NG4 *CG5 HG52 1.5304 110.03 -121.42 105.25 1.1040 +IC CG5 CG1 *CG6 HG61 1.5304 110.58 -122.01 109.49 1.1127 +IC CG5 CG1 *CG6 HG62 1.5304 110.58 120.54 109.24 1.1133 + +PRES G3PR 1.00 ! C6H12N2O (01OH04(R)), cacha ! Check IC table +! This compound has 3-amine piperidine at gamma position +! core residue Bile Acid Basic moiety 1 (BAB1) +! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 ! HG31 +ATOM OG OG2D1 -0.51 ! | +ATOM NT NG2S1 -0.47 ! OG CG2--NG3(+1)--HG32 +ATOM HT1 HGP1 0.47 ! || / \ +GROUP ! CG--NT--CG1 CG4 +ATOM CG1 CG311 -0.09 ! / HT1 \ / +ATOM HG1 HGA1 0.09 ! CC3 CG6--CG5 +GROUP ! \ +ATOM CG2 CG324 0.20 ! O24 CC2 +ATOM HG21 HGA2 0.09 ! || / +ATOM HG22 HGA2 0.09 ! H Me21 C22 C24 CC1 +ATOM NG3 NG3P2 -0.40 ! | \ / \ / \ / \ +ATOM HG31 HGP2 0.32 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) +ATOM HG32 HGP2 0.32 ! / \ | / | +ATOM CG4 CG324 0.20 ! C11 C13---C17 OA2 (-0.5) +ATOM HG41 HGA2 0.09 ! Me19 | | | +ATOM HG42 HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CG5 CG321 -0.18 ! C2 C10 C8 C15 +ATOM HG51 HGA2 0.09 ! | | | +ATOM HG52 HGA2 0.09 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CG6 CG321 -0.18 ! HO C4 C6 OH +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 ! G3PR (01OH04(R)) + +BOND NT CG1 +BOND CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG3 +BOND NG3 HG31 NG3 HG32 NG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 + +IC CC3 CG NT CG1 1.5047 118.90 -176.48 124.61 1.4438 +IC CG NT CG1 HG1 1.3378 124.61 -36.75 108.87 1.1179 +IC HG1 NT *CG1 CG2 1.1179 108.87 119.19 110.98 1.5420 ! for R config +IC HG1 NT *CG1 CG6 1.1179 108.87 -118.11 109.81 1.5506 ! for R config +IC NT CG1 CG2 NG3 1.4438 110.98 74.30 110.11 1.5058 ! for R config +IC NG3 CG1 *CG2 HG21 1.5058 110.11 118.33 113.56 1.0998 +IC NG3 CG1 *CG2 HG22 1.5058 110.11 -116.73 111.83 1.1032 +IC CG1 CG2 NG3 CG4 1.5420 110.11 58.73 115.65 1.5046 +IC CG4 CG2 *NG3 HG31 1.5046 115.65 131.36 112.19 1.0010 +IC CG4 CG2 *NG3 HG32 1.5046 115.65 -117.57 105.76 1.0308 +IC CG2 NG3 CG4 CG5 1.5058 115.65 -9.08 111.13 1.5355 +IC CG5 NG3 *CG4 HG41 1.5355 111.13 123.33 105.76 1.1009 +IC CG5 NG3 *CG4 HG42 1.5355 111.13 -121.08 104.21 1.1056 +IC NG3 CG4 CG5 CG6 1.5046 111.13 -47.06 110.56 1.5411 +IC CG6 CG4 *CG5 HG51 1.5411 110.56 122.13 110.68 1.1119 +IC CG6 CG4 *CG5 HG52 1.5411 110.56 -120.28 109.02 1.1129 +IC CG5 CG1 *CG6 HG61 1.5411 113.66 -123.82 109.48 1.1121 +IC CG5 CG1 *CG6 HG62 1.5411 113.66 119.91 108.64 1.1155 + +PRES G3PS 1.00 ! C6H12N2O (01OH04(S)), cacha ! Check IC table +! This compound has 3-amine piperidine at gamma position +! core residue Bile Acid Basic moiety 1 (BAB1) +! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 ! HG31 +ATOM OG OG2D1 -0.51 ! | +ATOM NT NG2S1 -0.47 ! OG CG2--NG3(+1)--HG32 +ATOM HT1 HGP1 0.47 ! || / \ +GROUP ! CG--NT--CG1 CG4 +ATOM CG1 CG311 -0.09 ! / HT1 \ / +ATOM HG1 HGA1 0.09 ! CC3 CG6--CG5 +GROUP ! \ +ATOM CG2 CG324 0.20 ! O24 CC2 +ATOM HG21 HGA2 0.09 ! || / +ATOM HG22 HGA2 0.09 ! H Me21 C22 C24 CC1 +ATOM NG3 NG3P2 -0.40 ! | \ / \ / \ / \ +ATOM HG31 HGP2 0.32 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) +ATOM HG32 HGP2 0.32 ! / \ | / | +ATOM CG4 CG324 0.20 ! C11 C13---C17 OA2 (-0.5) +ATOM HG41 HGA2 0.09 ! Me19 | | | +ATOM HG42 HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CG5 CG321 -0.18 ! C2 C10 C8 C15 +ATOM HG51 HGA2 0.09 ! | | | +ATOM HG52 HGA2 0.09 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CG6 CG321 -0.18 ! HO C4 C6 OH +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 ! G3PS (01OH04(S)) + +BOND NT CG1 +BOND CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG3 +BOND NG3 HG31 NG3 HG32 NG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 + +IC CC3 CG NT CG1 1.5067 118.82 -168.68 125.46 1.4406 +IC CG NT CG1 HG1 1.3336 125.46 -54.62 108.34 1.1153 +IC HG1 NT *CG1 CG2 1.1153 108.34 -120.60 110.10 1.5378 ! for S config +IC HG1 NT *CG1 CG6 1.1153 108.34 119.57 110.63 1.5471 ! for S config +IC NT CG1 CG2 NG3 1.4406 110.10 -175.03 112.25 1.5062 ! for S config +IC NG3 CG1 *CG2 HG21 1.5062 112.25 116.92 111.42 1.1050 +IC NG3 CG1 *CG2 HG22 1.5062 112.25 -120.00 112.62 1.1009 +IC CG1 CG2 NG3 CG4 1.5378 112.25 58.60 112.03 1.5047 +IC CG4 CG2 *NG3 HG31 1.5047 112.03 122.85 109.11 1.0062 +IC CG4 CG2 *NG3 HG32 1.5047 112.03 -120.61 108.23 1.0067 +IC CG2 NG3 CG4 CG5 1.5062 112.03 -59.03 109.25 1.5284 +IC CG5 NG3 *CG4 HG41 1.5284 109.25 120.95 105.28 1.1051 +IC CG5 NG3 *CG4 HG42 1.5284 109.25 -122.37 105.83 1.1021 +IC NG3 CG4 CG5 CG6 1.5047 109.25 57.37 110.27 1.5380 +IC CG6 CG4 *CG5 HG51 1.5380 110.27 120.37 109.44 1.1129 +IC CG6 CG4 *CG5 HG52 1.5380 110.27 -121.28 110.59 1.1129 +IC CG5 CG1 *CG6 HG61 1.5380 112.70 -121.55 108.33 1.1151 +IC CG5 CG1 *CG6 HG62 1.5380 112.70 122.04 109.35 1.1123 + +PRES G3PABR 1.00 ! C15H20N2O3 (010204(R)D), cacha ! check IC table +! This compound has 3-amine piperidine at gamma position +! and benzyl at alpha position +! core residue Bile Acid Basic moiety 1 (BAB1) +! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 ! HG31 +ATOM HT1 HGP1 0.47 ! | +GROUP ! OG CG2--NG3(+1)--HG32 +ATOM CG1 CG311 -0.09 ! || / \ +ATOM HG1 HGA1 0.09 ! CG---NT--CG1 CG4 +GROUP ! / HT1 \ / +ATOM CG2 CG324 0.20 ! CC3 CG6--CG5 +ATOM HG21 HGA2 0.09 ! \ +ATOM HG22 HGA2 0.09 ! O24 CC2 +ATOM NG3 NG3P2 -0.40 ! || / +ATOM HG31 HGP2 0.32 ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM HG32 HGP2 0.32 ! | \ / \ / \ / \ // \\ +ATOM CG4 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP +ATOM HG41 HGA2 0.09 ! / \ | / || \ __ / +ATOM HG42 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2 +GROUP ! Me19 | | | +ATOM CG5 CG321 -0.18 ! C1 | C9 C14 C16 +ATOM HG51 HGA2 0.09 ! / \|/ \ / \ / +ATOM HG52 HGA2 0.09 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM CG6 CG321 -0.18 ! C3 C5 C7 +ATOM HG61 HGA2 0.09 ! / \ / \ / \ +ATOM HG62 HGA2 0.09 ! HO C4 C6 OH +GROUP +ATOM CC1 CG311 0.17 ! G3PABR (010204(R)D) +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CG1 CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG3 +BOND NG3 HG31 NG3 HG32 NG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +BOND OA2 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5247 109.30 -176.15 116.76 1.4477 +IC HB1 CB OA2 CA 1.1153 110.11 -68.10 116.76 1.3346 +IC HB2 CB OA2 CA 1.1158 110.89 51.00 116.76 1.3346 +IC CZ CB OA2 CA 1.5068 113.78 172.70 116.76 1.3346 +IC CD2 CZ CB OA2 1.4048 119.29 56.49 113.78 1.4477 +IC CD1 CZ CB OA2 1.4063 121.26 -123.70 113.78 1.4477 +IC CD1 CD2 *CZ CB 1.4063 119.45 179.81 119.29 1.5068 +IC CD2 CZ CB HB1 1.4048 119.29 -64.86 106.30 1.1153 +IC CD2 CZ CB HB2 1.4048 119.29 179.89 107.79 1.1158 +IC CB CZ CD1 CE1 1.5068 121.26 -179.38 120.20 1.4018 +IC CB CZ CD2 CE2 1.5068 119.29 179.41 120.31 1.4014 +IC CZ CD1 CE1 CP 1.4063 120.20 0.03 120.00 1.4005 +IC CD1 CE1 CP CE2 1.4018 120.00 -0.52 120.09 1.4006 +IC CE1 CP CE2 CD2 1.4005 120.09 0.55 119.94 1.4014 +IC CE1 CZ *CD1 HD1 1.4018 120.20 179.30 120.24 1.0794 +IC CE2 CZ *CD2 HD2 1.4014 120.31 -179.45 119.81 1.0801 +IC CP CD1 *CE1 HE1 1.4005 120.00 179.28 120.29 1.0816 +IC CP CD2 *CE2 HE2 1.4006 119.94 -179.51 120.12 1.0810 +IC CE1 CE2 *CP HP 1.4005 120.09 179.59 120.13 1.0815 +IC CC3 CG NT CG1 1.5011 116.88 179.73 129.61 1.4554 +IC CG NT CG1 HG1 1.3471 129.61 -155.34 103.59 1.1192 +IC HG1 NT *CG1 CG2 1.1192 103.59 116.28 117.90 1.5488 ! for R config +IC HG1 NT *CG1 CG6 1.1192 103.59 -114.20 112.24 1.5460 ! for R config +IC NT CG1 CG2 NG3 1.4554 117.90 78.28 110.69 1.5102 ! for R config +IC NG3 CG1 *CG2 HG21 1.5102 110.69 116.99 112.30 1.1021 +IC NG3 CG1 *CG2 HG22 1.5102 110.69 -118.04 112.47 1.1014 +IC CG1 CG2 NG3 CG4 1.5488 110.69 56.48 114.54 1.5050 +IC CG4 CG2 *NG3 HG31 1.5050 114.54 128.88 111.74 1.0037 +IC CG4 CG2 *NG3 HG32 1.5050 114.54 -116.54 104.32 1.0232 +IC CG2 NG3 CG4 CG5 1.5102 114.54 -57.39 109.28 1.5325 +IC CG5 NG3 *CG4 HG41 1.5325 109.28 121.77 105.46 1.1028 +IC CG5 NG3 *CG4 HG42 1.5325 109.28 -121.69 105.58 1.1031 +IC NG3 CG4 CG5 CG6 1.5050 109.28 55.18 111.03 1.5405 +IC CG6 CG4 *CG5 HG51 1.5405 111.03 121.20 109.59 1.1130 +IC CG6 CG4 *CG5 HG52 1.5405 111.03 -121.12 109.77 1.1134 +IC CG5 CG1 *CG6 HG61 1.5405 112.67 -120.64 108.98 1.1142 +IC CG5 CG1 *CG6 HG62 1.5405 112.67 122.50 109.46 1.1133 + +PRES G3PABS 1.00 ! C15H20N2O3 (010204(S)D), cacha ! check IC table +! This compound has 3-amine piperidine at gamma position +! and benzyl at alpha position +! core residue Bile Acid Basic moiety 1 (BAB1) +! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 ! HG31 +ATOM HT1 HGP1 0.47 ! | +GROUP ! OG CG2--NG3(+1)--HG32 +ATOM CG1 CG311 -0.09 ! || / \ +ATOM HG1 HGA1 0.09 ! CG---NT--CG1 CG4 +GROUP ! / HT1 \ / +ATOM CG2 CG324 0.20 ! CC3 CG6--CG5 +ATOM HG21 HGA2 0.09 ! \ +ATOM HG22 HGA2 0.09 ! O24 CC2 +ATOM NG3 NG3P2 -0.40 ! || / +ATOM HG31 HGP2 0.32 ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM HG32 HGP2 0.32 ! | \ / \ / \ / \ // \\ +ATOM CG4 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP +ATOM HG41 HGA2 0.09 ! / \ | / || \ __ / +ATOM HG42 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2 +GROUP ! Me19 | | | +ATOM CG5 CG321 -0.18 ! C1 | C9 C14 C16 +ATOM HG51 HGA2 0.09 ! / \|/ \ / \ / +ATOM HG52 HGA2 0.09 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM CG6 CG321 -0.18 ! C3 C5 C7 +ATOM HG61 HGA2 0.09 ! / \ / \ / \ +ATOM HG62 HGA2 0.09 ! HO C4 C6 OH +GROUP +ATOM CC1 CG311 0.17 ! G3PABS (010204(R)D) +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CG1 CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG3 +BOND NG3 HG31 NG3 HG32 NG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +BOND OA2 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5355 110.33 173.10 116.65 1.4498 +IC HB1 CB OA2 CA 1.1133 107.66 -159.94 116.65 1.3360 +IC HB2 CB OA2 CA 1.1172 110.84 -45.26 116.65 1.3360 +IC CZ CB OA2 CA 1.5124 117.67 81.14 116.65 1.3360 +IC CD2 CZ CB OA2 1.4046 119.99 -124.81 117.67 1.4498 +IC CD1 CZ CB OA2 1.4055 120.38 59.26 117.67 1.4498 +IC CD1 CD2 *CZ CB 1.4055 119.50 -175.97 119.99 1.5124 +IC CD2 CZ CB HB1 1.4046 119.99 115.14 105.50 1.1133 +IC CD2 CZ CB HB2 1.4046 119.99 2.48 109.03 1.1172 +IC CB CZ CD1 CE1 1.5124 120.38 174.84 120.09 1.4034 +IC CB CZ CD2 CE2 1.5124 119.99 -174.60 120.33 1.4000 +IC CZ CD1 CE1 CP 1.4055 120.09 0.17 120.04 1.4001 +IC CD1 CE1 CP CE2 1.4034 120.04 0.53 120.04 1.4004 +IC CE1 CP CE2 CD2 1.4001 120.04 -0.28 119.98 1.4000 +IC CE1 CZ *CD1 HD1 1.4034 120.09 -177.48 119.41 1.0806 +IC CE2 CZ *CD2 HD2 1.4000 120.33 177.84 119.72 1.0808 +IC CP CD1 *CE1 HE1 1.4001 120.04 -177.24 120.45 1.0791 +IC CP CD2 *CE2 HE2 1.4004 119.98 178.76 119.77 1.0812 +IC CE1 CE2 *CP HP 1.4001 120.04 178.32 119.79 1.0802 +IC CC3 CG NT CG1 1.4955 118.65 -174.99 125.29 1.4513 +IC CG NT CG1 HG1 1.3420 125.29 72.25 106.27 1.1180 +IC HG1 NT *CG1 CG2 1.1180 106.27 -120.59 116.06 1.5481 ! for S config +IC HG1 NT *CG1 CG6 1.1180 106.27 116.21 109.65 1.5438 ! for S config +IC NT CG1 CG2 NG3 1.4513 116.06 -178.87 111.82 1.5083 ! for S config +IC NG3 CG1 *CG2 HG21 1.5083 111.82 118.34 112.32 1.1010 +IC NG3 CG1 *CG2 HG22 1.5083 111.82 -117.38 113.04 1.1005 +IC CG1 CG2 NG3 CG4 1.5481 111.82 58.07 113.36 1.5025 +IC CG4 CG2 *NG3 HG31 1.5025 113.36 123.57 108.79 1.0183 +IC CG4 CG2 *NG3 HG32 1.5025 113.36 -121.13 108.70 1.0090 +IC CG2 NG3 CG4 CG5 1.5083 113.36 -55.74 109.81 1.5325 +IC CG5 NG3 *CG4 HG41 1.5325 109.81 121.56 105.19 1.1030 +IC CG5 NG3 *CG4 HG42 1.5325 109.81 -122.34 105.61 1.1031 +IC NG3 CG4 CG5 CG6 1.5025 109.81 53.37 112.00 1.5423 +IC CG6 CG4 *CG5 HG51 1.5423 112.00 121.73 109.45 1.1131 +IC CG6 CG4 *CG5 HG52 1.5423 112.00 -121.07 109.56 1.1110 +IC CG5 CG1 *CG6 HG61 1.5423 112.61 -121.49 109.20 1.1133 +IC CG5 CG1 *CG6 HG62 1.5423 112.61 121.00 109.29 1.1144 + +!end bile acids, chayan, may2007 + +!fatty acid binding protein inhibitors, chayan, may2007 +RESI FBIB -1.00 ! C12H15O3 Fatty acid Binding protein Inhibitor B, cacha +! This is a phenyl derivative having +! dimethyl at 2 and ethyl acetate at 4 position +GROUP +ATOM CG CG2R61 0.00 ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 ! (-0.5)OD1 HA1 HB1 CD1--CE1 +ATOM HD1 HGR61 0.115 ! \ | | // \\ +GROUP ! CD--CA--CB--CG CZ--OH +ATOM CD2 CG2R61 -0.115 ! / | | \ __ / \ +ATOM HD2 HGR61 0.115 ! (-0.5)OD2 HA2 HB2 CD2--CE2 HH +GROUP ! | | +ATOM CE1 CG2R61 -0.115 ! HD2 CC--C1(Me) +ATOM HE1 HGR61 0.115 ! | +GROUP ! C2(Me) +ATOM CE2 CG2R61 0.00 +GROUP ! COMPOUND "FBIB" +ATOM CC CG311 -0.09 +ATOM HC HGA1 0.09 +ATOM C1 CG331 -0.27 +ATOM H1A HGA3 0.09 +ATOM H1B HGA3 0.09 +ATOM H1C HGA3 0.09 +ATOM C2 CG331 -0.27 +ATOM H2A HGA3 0.09 +ATOM H2B HGA3 0.09 +ATOM H2C HGA3 0.09 +GROUP +ATOM CZ CG2R61 0.11 +ATOM OH OG311 -0.53 +ATOM HH HGP1 0.42 +GROUP +ATOM CB CG321 -0.18 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CA CG321 -0.28 +ATOM HA1 HGA2 0.09 +ATOM HA2 HGA2 0.09 +ATOM CD CG2O3 0.62 +ATOM OD1 OG2D2 -0.76 +ATOM OD2 OG2D2 -0.76 + +BOND CG CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CZ +BOND CG CD2 CD2 HD2 CD2 CE2 CE2 CC CE2 CZ +BOND CG CB CB HB1 CB HB2 CB CA +BOND CA HA1 CA HA2 CA CD CD OD1 CD OD2 +BOND CC HC CC C1 CC C2 +BOND C1 H1A C1 H1B C1 H1C +BOND C2 H2A C2 H2B C2 H2C +BOND CZ OH OH HH +IMPR CD OD2 OD1 CA + +IC CG CD1 CE1 CZ 1.4003 119.98 -0.26 120.25 1.3984 +IC CD1 CE1 CZ CE2 1.4003 120.25 -0.01 120.56 1.4166 +IC CE1 CZ CE2 CD2 1.3984 120.56 0.13 118.30 1.4085 +IC CD1 CD2 *CG CB 1.4003 119.77 -179.27 119.58 1.5048 +IC CE1 CG *CD1 HD1 1.4003 119.98 -179.56 119.47 1.0801 +IC CE2 CG *CD2 HD2 1.4085 121.14 179.42 118.28 1.0793 +IC CZ CD1 *CE1 HE1 1.3984 120.25 -179.58 119.97 1.0797 +IC CZ CD2 *CE2 CC 1.4166 118.30 179.70 119.43 1.5244 +IC CD2 CE2 CC C1 1.4085 119.43 -61.92 108.96 1.5426 +IC C1 CE2 *CC C2 1.5426 108.96 122.45 109.20 1.5429 +IC C1 CE2 *CC HC 1.5426 108.96 -118.75 112.03 1.1131 +IC CE2 CC C1 H1A 1.5244 108.96 -177.62 110.22 1.1101 +IC H1A CC *C1 H1B 1.1101 110.22 120.09 110.82 1.1111 +IC H1A CC *C1 H1C 1.1101 110.22 -119.54 111.08 1.1110 +IC CE2 CC C2 H2A 1.5244 109.20 177.34 110.11 1.1103 +IC H2A CC *C2 H2B 1.1103 110.11 119.41 111.04 1.1107 +IC H2A CC *C2 H2C 1.1103 110.11 -120.01 110.78 1.1110 +IC CE1 CE2 *CZ OH 1.3984 120.56 179.54 121.85 1.4123 +IC CE1 CZ OH HH 1.3984 117.60 176.63 106.54 0.9574 +IC CD2 CG CB HB1 1.4003 119.58 -159.98 109.56 1.1132 +IC CD2 CG CB HB2 1.4003 119.58 -41.93 108.74 1.1119 +IC CD2 CG CB CA 1.4003 119.58 79.08 109.99 1.5472 +IC CG CB CA HA1 1.5048 109.99 61.87 110.80 1.1089 +IC CG CB CA HA2 1.5048 109.99 -59.13 110.94 1.1090 +IC CG CB CA CD 1.5048 109.99 -179.13 111.18 1.5290 +IC CB CA CD OD1 1.5472 111.18 124.07 117.29 1.2587 +IC OD1 CA *CD OD2 1.2587 117.29 167.13 117.17 1.2586 + +PRES FBIA 0.00 ! CH3 Fatty acid Binding protein Inhibitor A, cacha +! This is a phenyl derivative having +! methyl at 2 and ethyl acetate at 4 position +! patch combination: +! core residue Compound "FBIB" >> Compound "FBIA" + +DELETE ATOM CC ! HD1 HE1 +DELETE ATOM HC ! | | +DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1 +DELETE ATOM H1A ! \ | | // \\ +DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH +DELETE ATOM H1C ! / | | \ __ / \ +DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 HH +DELETE ATOM H2A ! | | +DELETE ATOM H2B ! HD2 CM(Me) +DELETE ATOM H2C +GROUP ! COMPOUND "FBIA" +ATOM CM CG331 -0.27 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 + +BOND CE2 CM CM HM1 CM HM2 CM HM3 + +IC CZ CD2 *CE2 CM 1.4166 118.30 179.70 119.43 1.5244 +IC CD2 CE2 CM HM1 1.4085 119.43 -118.92 108.96 1.1426 +IC HM1 CE2 *CM HM2 1.1426 108.96 122.45 109.20 1.1429 +IC HM1 CE2 *CM HM3 1.1426 108.96 -118.75 112.03 1.1131 + +!PRES FBICR 0.00 ! Fatty acid Binding protein Inhibitor, R-isomer, cacha +PRES FBICS 0.00 ! C2H5 Fatty acid Binding protein Inhibitor, S-isomer, cacha +! This is a phenyl derivative having +! 2-methyl ethyl acetate at 4 position +! core residue "FBIB" >> Compound "FBICR" or Compound "FBICS" +! Orientation of the methyl group on ehtyl acetate dictates R/S configuration +! Specific configuration can be obtained by commenting/uncommenting corresponding IC values +! as described in the IC table +DELETE ATOM CB ! HD1 HE1 +DELETE ATOM HB1 ! | | +DELETE ATOM HB2 ! (-0.5)OD1 HA1 CM CD1--CE1 +DELETE ATOM CC ! \ | | // \\ +DELETE ATOM HC ! CD--CA--CBA--CG CZ--OH +DELETE ATOM C1 ! / | | \ __ / \ +DELETE ATOM H1A ! (-0.5)OD2 HA2 HBA CD2--CE2 HH +DELETE ATOM H1B ! | | +DELETE ATOM H1C ! HD2 HE2 +DELETE ATOM C2 +DELETE ATOM H2A ! COMPOUND "FBICR" OR "FBICS" +DELETE ATOM H2B +DELETE ATOM H2C +GROUP +ATOM HE2 HGR61 0.00 +GROUP +ATOM CBA CG311 -0.09 +ATOM HBA HGA1 0.09 +ATOM CM CG331 -0.27 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 + +BOND CE2 HE2 +BOND CG CBA CBA HBA CBA CM CM HM1 CM HM2 CM HM3 +BOND CBA CA + +IC CZ CD2 *CE2 HE2 1.4028 119.93 -179.94 119.66 1.0804 +IC CD1 CD2 *CG CBA 1.4029 119.56 179.52 120.59 1.4978 +!IC CD2 CG CBA CM 1.4036 120.59 178.00 110.88 1.1144 ! for r-isomer +!IC CD2 CG CBA HBA 1.4036 120.59 -60.83 109.72 1.5424 ! for r-isomer +IC CD2 CG CBA CM 1.4036 120.59 -60.83 109.72 1.5424 ! for s-isomer +IC CD2 CG CBA HBA 1.4036 120.59 178.00 110.88 1.1144 ! for s-isomer +IC CG CBA CM HM1 1.4978 109.72 65.78 111.17 1.1093 +IC HM1 CBA *CM HM2 1.1093 111.17 120.55 110.04 1.1140 +IC HM1 CBA *CM HM3 1.1093 111.17 -120.83 110.06 1.1096 +!End fatty acid binding protein inhibitors, chayan, may2007 + +RESI 2PDO 0.000 ! C4H7NO 2-pyrrolidinone, kevo +GROUP +ATOM N1 NG2R53 -0.58 +ATOM H1 HGP1 0.36 +ATOM C2 CG2R53 0.30 ! H32 H42 +ATOM O2 OG2D1 -0.49 ! \ / +ATOM C3 CG3C52 -0.01 ! H31--C3----C4--H41 +ATOM H31 HGA2 0.09 ! | | +ATOM H32 HGA2 0.09 ! C2 C5--H51 +ATOM C4 CG3C52 -0.19 ! // \ / \ +ATOM H41 HGA2 0.09 ! O2 N1 H52 +ATOM H42 HGA2 0.09 ! | +ATOM C5 CG3C52 0.07 ! H1 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND N1 H1 C2 O2 C3 H31 C3 H32 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 +IMPR C2 C3 N1 O2 +IC C5 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C2 C3 C4 0.0000 0.00 15.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 200.00 0.00 0.0000 +IC C3 N1 *C2 O2 0.0000 0.00 181.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 + +!Acyclic ethers from top_all27_carb_jul2o.inp +RESI DMEE 0.0000 ! C2H6O Dimethylether, viv 2006 +GROUP +ATOM C1 CG331 -0.10 ! H12 H32 +ATOM H11 HGA3 0.09 ! | | +ATOM H12 HGA3 0.09 ! H11--C1---O2---C3--H31 +ATOM H13 HGA3 0.09 ! | | +ATOM O2 OG301 -0.34 ! H13 H33 +ATOM C3 CG331 -0.10 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND C1 O2 O2 C3 +BOND C1 H11 C1 H12 C1 H13 +BOND C3 H31 C3 H32 C3 H33 +IC C1 O2 C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC H31 O2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC H31 O2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 + +RESI METE 0.0000 ! C3H8O Methyl ethyl ether, viv 2006 +GROUP +ATOM C1 CG331 -0.27 ! H12 H21 H42 +ATOM H11 HGA3 0.09 ! | | | +ATOM H12 HGA3 0.09 ! H11--C1---C2---O3---C4--H41 +ATOM H13 HGA3 0.09 ! | | | +GROUP ! H13 H22 H43 +ATOM C2 CG321 -0.01 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM O3 OG301 -0.34 +ATOM C4 CG331 -0.10 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 C2 C2 O3 O3 C4 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 +BOND C4 H41 C4 H42 C4 H43 +IC C4 O3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC H41 O3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 O3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 +IC O3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 + +RESI DETE 0.0000 ! C4H10O Diethylether, viv 2006 +GROUP +ATOM C1 CG331 -0.27 ! H11 H21 H41 H51 +ATOM H11 HGA3 0.09 ! | | | | +ATOM H12 HGA3 0.09 ! H13--C1---C2---O3---C4---C5--H53 +ATOM H13 HGA3 0.09 ! | | | | +GROUP ! H12 H22 H42 H52 +ATOM C2 CG321 -0.01 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM O3 OG301 -0.34 +ATOM C4 CG321 -0.01 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 + +BOND C1 C2 C2 O3 O3 C4 C4 C5 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 +BOND C4 H41 C4 H42 +BOND C5 H51 C5 H52 C5 H53 +IC C1 C2 O3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C2 O3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H11 C1 C2 O3 0.0000 0.00 180.00 0.00 0.0000 +IC O3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 O3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 O3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC O3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC H51 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 +IC H51 C4 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000 + +RESI DME 0.0000 ! C4H10O2 Dimethoxyethane, adm jr. +GROUP +ATOM C1 CG331 -0.10 ! H12 H11 +ATOM H11 HGA3 0.09 ! \ / +ATOM H12 HGA3 0.09 ! H13-C1 H31 H32 H61 H62 +ATOM H13 HGA3 0.09 ! \ \ / \ / +ATOM O2 OG301 -0.34 ! O2--C3 C6-H63 +ATOM C3 CG321 -0.01 ! \ / +ATOM H31 HGA2 0.09 ! H41-C4-O5 +ATOM H32 HGA2 0.09 ! | +GROUP ! H42 +ATOM C4 CG321 -0.01 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +ATOM O5 OG301 -0.34 +ATOM C6 CG331 -0.10 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 +BOND C1 O2 O2 C3 +BOND C3 H31 C3 H32 C3 C4 +BOND C4 H41 C4 H42 +BOND C4 O5 O5 C6 +BOND C6 H61 C6 H62 C6 H63 +IC C1 O2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H11 C1 O2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C4 O2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 O2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 !corrected by kevo +IC O2 C3 C4 O5 0.0000 0.00 180.00 0.00 0.0000 +IC O5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC O5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 !corrected by kevo +IC C3 C4 O5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C4 O5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 +IC H61 O5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 +IC H61 O5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 + +RESI MPRE 0.0000 ! C4H10O Methyl Propyl Ether, 9/29/06 viv +GROUP +ATOM C1 CG331 -0.10 ! H11 H31 H41 H51 +ATOM H11 HGA3 0.09 ! | | | | +ATOM H12 HGA3 0.09 ! H11 - C1 - O2 - C3 - C4 - C5 - H53 +ATOM H13 HGA3 0.09 ! | | | | +ATOM O2 OG301 -0.34 ! H12 H32 H42 H52 +ATOM C3 CG321 -0.01 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 C1 O2 +BOND O2 C3 C3 H31 C3 H32 C3 C4 +BOND C4 H41 C4 H42 C4 C5 +BOND C5 H51 C5 H52 C5 H53 +IC O2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C3 O2 C1 0.0000 0.00 180.00 0.00 0.0000 +IC O2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC O2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC C4 H51 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 +IC C4 H51 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 + +RESI MBUE 0.0000 ! C5H12O Methyl Butyl Ether, 9/30/06 viv +GROUP +ATOM C1 CG331 -0.10 ! H11 H31 H41 H51 H6A +ATOM H11 HGA3 0.09 ! | | | | | +ATOM H12 HGA3 0.09 ! H11 - C1 - O2 - C3 - C4 - C5 - C6 - H6C +ATOM H13 HGA3 0.09 ! | | | | | +ATOM O2 OG301 -0.34 ! H12 H32 H42 H52 H6B +ATOM C3 CG321 -0.01 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG321 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +GROUP +ATOM C6 CG331 -0.27 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 C1 O2 +BOND O2 C3 C3 H31 C3 H32 C3 C4 +BOND C4 H41 C4 H42 C4 C5 +BOND C5 H51 C5 H52 C5 C6 +BOND C6 H61 C6 H62 C6 H63 +IC O2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C3 O2 C1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC O2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC O2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 +IC C5 H61 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 +IC C5 H61 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 + +RESI EPRE 0.0000 ! C5H12O Ethyl propyl ether, viv 9/30/06 +GROUP +ATOM C1 CG331 -0.27 ! H11 H21 H41 H51 H61 +ATOM H11 HGA3 0.09 ! | | | | | +ATOM H12 HGA3 0.09 ! H13 - C1 - C2 - O3 - C4 - C5 - C6 - H63 +ATOM H13 HGA3 0.09 ! | | | | | +GROUP ! H12 H22 H42 H52 H62 +ATOM C2 CG321 -0.01 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM O3 OG301 -0.34 +ATOM C4 CG321 -0.01 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG321 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +GROUP +ATOM C6 CG331 -0.27 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND C1 C2 C2 O3 O3 C4 +BOND C4 C5 C5 C6 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 +BOND C4 H41 C4 H42 +BOND C5 H51 C5 H52 +BOND C6 H61 C6 H62 C6 H63 +IC C2 O3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C4 O3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 +IC O3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC O3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC O3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 +IC C5 H61 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 +IC C5 H61 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 +IC O3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 + +!<<<<<<<<<<<>>>>>>>>>>> +DECL -C2 +DECL -O1 +DECL +C1 +AUTOGENERATE ANGLE DIHE +DEFAULT FIRST HYD1 LAST HYD2 + +RESI PEGM 0.0000 ! C2H4O Peg monomer for polymer construction, viv Nov 2006 +GROUP +ATOM C1 CG321 -0.01 +ATOM H12 HGA2 0.09 ! H11 H21 +ATOM H11 HGA2 0.09 ! | | +ATOM O1 OG301 -0.34 ! (-C2) - C1 - O1 - C2 - +ATOM C2 CG321 -0.01 ! | | +ATOM H21 HGA2 0.09 ! H12 H22 +ATOM H22 HGA2 0.09 + +BOND C1 H11 C1 H12 C1 O1 +BOND O1 C2 C2 H21 C2 H22 +BOND C1 -C2 +IC -O1 -C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000 +IC -C2 C1 O1 C2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O1 C2 +C1 0.0000 0.00 180.00 0.00 0.0000 +IC -C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC -C2 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 +C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O1 +C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 + +PRES HYD1 0.1700 ! CH3 Complete terminal methyl group adjacent to OCE +ATOM H13 HGA3 0.09 +ATOM C1 CG331 -0.10 ! H13 - +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 + +BOND H13 C1 +IC C2 O1 C1 H13 0.0000 0.00 180.00 0.00 0.0000 +IC H13 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC H13 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 + +PRES HYD2 0.1700 ! CH3 Complete terminal methyl group adjacent to OCE +ATOM H23 HGA3 0.09 +ATOM C2 CG331 -0.10 ! H23 - +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 + +BOND H23 C2 +IC C1 O1 C2 H23 0.0000 0.00 180.00 0.00 0.0000 +IC O1 H23 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O1 H23 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 + +PRES MET1 0.0000 ! CH3 Append terminal methyl group adjacent to CH2 + ! HE2 +ATOM CE CG331 -0.27 ! | +ATOM HE1 HGA3 0.09 ! HE3 - CE - +ATOM HE2 HGA3 0.09 ! | +ATOM HE3 HGA3 0.09 ! HE1 + +BOND CE C1 CE HE1 CE HE2 CE HE3 +IC C2 O1 C1 CE 0.0000 0.00 180.00 0.00 0.0000 +IC CE O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC CE O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 C1 CE HE3 0.0000 0.00 180.00 0.00 0.0000 +IC HE3 C1 *CE HE1 0.0000 0.00 120.00 0.00 0.0000 +IC HE3 C1 *CE HE2 0.0000 0.00 -120.00 0.00 0.0000 + +PRES MET2 0.0000 ! CH3 Append terminal methyl group adjacent to CH2 + ! HA3 +ATOM CA CG331 -0.27 ! | +ATOM HA1 HGA3 0.09 ! HA2 - CA - +ATOM HA2 HGA3 0.09 ! | +ATOM HA3 HGA3 0.09 ! HA1 + +BOND CA C2 CA HA1 CA HA2 CA HA3 +IC C1 O1 C2 CA 0.0000 0.00 180.00 0.00 0.0000 +IC O1 CA *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O1 CA *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C2 CA HA3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 HA3 *CA HA1 0.0000 0.00 120.00 0.00 0.0000 +IC C2 HA3 *CA HA2 0.0000 0.00 -120.00 0.00 0.0000 + +DEFAULT FIRST NONE LAST NONE +!<<<<<<<<<<<>>>>>>>>>>> +!End acyclic ethers from top_all27_carb_jul2o.inp + +!New compounds from the sugar force field +RESI ACO 0.0000 ! C3H6O Acetone, adm, Oct 08 +GROUP +ATOM O1 OG2D3 -0.48 +ATOM C1 CG2O5 0.40 +ATOM C2 CG331 -0.23 ! O1 +ATOM C3 CG331 -0.23 ! || +ATOM H21 HGA3 0.09 ! C1 +ATOM H22 HGA3 0.09 ! / \ +ATOM H23 HGA3 0.09 ! H21--C2 C3--H31 +ATOM H31 HGA3 0.09 ! / | | \ +ATOM H32 HGA3 0.09 ! H22 H32 H33 H32 +ATOM H33 HGA3 0.09 + +BOND C1 C2 C1 C3 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +DOUBLE O1 C1 +IMPR C1 C2 C3 O1 +ACCE O1 +IC C2 C1 C3 H31 1.5366 110.58 135.22 109.51 1.1328 +IC O1 C1 C3 H31 1.2237 122.95 -42.47 109.51 1.1328 +IC O1 C1 C3 H32 1.2237 122.95 77.28 104.63 1.1325 +IC O1 C1 C3 H33 1.2237 122.95 -161.85 105.76 1.0732 +IC C3 C1 C2 H21 1.5233 110.58 -153.74 111.52 1.1204 +IC O1 C1 C2 H21 1.2237 126.42 23.85 111.52 1.1204 +IC O1 C1 C2 H22 1.2237 126.42 148.26 114.11 1.1296 +IC O1 C1 C2 H23 1.2237 126.42 -90.21 101.67 1.1375 + +RESI IPAA 0.00 ! C5H11NO og isopropyl acetamide, based on NMA +GROUP ! n.b.: CL, HL, CR, HR vdw params != c22 +ATOM CL CG331 -0.27 ! ??? this molecule needs optimization +ATOM HL1 HGA3 0.09 +ATOM HL2 HGA3 0.09 ! H211 H212 H213 +ATOM HL3 HGA3 0.09 ! \ | / +GROUP ! C21 +ATOM C CG2O1 0.51 ! HL1\ O / +ATOM O OG2D1 -0.51 ! HL2-- CL -- C -- N -- CR --HR +ATOM N NG2S1 -0.47 ! HL3/ H \ +ATOM H HGP1 0.31 ! C22 +ATOM CR CG311 0.07 ! / | \ +ATOM HR HGA1 0.09 ! H221 H222 H223 +GROUP +ATOM C21 CG331 -0.27 +ATOM H211 HGA3 0.09 +ATOM H212 HGA3 0.09 +ATOM H213 HGA3 0.09 +GROUP +ATOM C22 CG331 -0.27 +ATOM H221 HGA3 0.09 +ATOM H222 HGA3 0.09 +ATOM H223 HGA3 0.09 +BOND HL1 CL HL2 CL HL3 CL +BOND CL C C N N CR +BOND N H +BOND HR CR C21 CR C22 CR +BOND C21 H211 C21 H212 C21 H213 +BOND C22 H221 C22 H222 C22 H223 +DOUBLE C O +IMPR C CL N O +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +IC O C N H 1.2240 124.40 -180.00 118.74 0.9902 +IC H N C CL 0.9902 118.74 0.00 115.46 1.4817 +IC O C N CR 1.2240 124.40 0.00 125.23 1.4315 +IC N C CL HL1 1.3414 115.46 180.00 109.20 1.1119 +IC N C CL HL2 1.3414 115.46 60.56 110.24 1.1102 +IC N C CL HL3 1.3414 115.46 -60.56 110.24 1.1102 +IC C N CR HR 1.3414 125.23 180.00 105.39 1.1185 +IC C N CR C21 1.3414 125.23 64.21 112.40 1.5343 +IC C N CR C22 1.3414 125.23 -64.21 112.40 1.5343 +IC N CR C21 H211 1.4315 112.40 53.31 110.44 1.1098 +IC N CR C21 H212 1.4315 112.40 -66.48 110.16 1.1110 +IC N CR C21 H213 1.4315 112.40 173.88 110.46 1.1098 +IC N CR C22 H221 1.4315 112.40 66.48 110.16 1.1110 +IC N CR C22 H222 1.4315 112.40 -53.31 110.44 1.1098 +IC N CR C22 H223 1.4315 112.40 -173.88 110.46 1.1098 + +RESI AMOP -1.00 ! C4H7O3 alpha-methoxy-propionic acid, og +GROUP +ATOM C1 CG311 -0.02 ! CT1 HM1 HM2 HM3 +ATOM C2 CG2O3 0.62 ! CC \ | / +ATOM H1 HGA1 0.09 ! HA CM +ATOM OM OG301 -0.34 ! ethers | +ATOM CM CG331 -0.10 ! CT3 OM O1 (-) +ATOM HM1 HGA3 0.09 ! HA | / +ATOM HM2 HGA3 0.09 ! HA H1--C1--C2 +ATOM HM3 HGA3 0.09 ! HA | \\ +ATOM O1 OG2D2 -0.76 ! OC | O2 +ATOM O2 OG2D2 -0.76 ! OC H01--C0 +GROUP ! | \ +ATOM C0 CG331 -0.27 ! CT3 H02 H03 +ATOM H01 HGA3 0.09 ! HA +ATOM H02 HGA3 0.09 ! HA +ATOM H03 HGA3 0.09 ! HA +BOND C1 H1 C1 OM C1 C0 +BOND C1 C2 C2 O1 +BOND C0 H01 C0 H02 C0 H03 +BOND OM CM +BOND CM HM1 CM HM2 CM HM3 +DOUBLE C2 O2 +IMPR C2 O2 O1 C1 +IC C2 C1 OM CM 1.5370 107.76 -154.77 111.65 1.4194 +IC OM C2 *C1 C0 1.4224 107.76 123.63 111.13 1.5565 +IC OM C2 *C1 H1 1.4224 107.76 -117.54 106.67 1.1094 +IC C1 OM CM HM1 1.4224 111.65 60.37 109.96 1.1106 +IC HM1 OM *CM HM2 1.1106 109.96 -120.84 110.46 1.1094 +IC HM1 OM *CM HM3 1.1106 109.96 119.38 109.38 1.1097 +IC H1 C1 C2 O1 1.1094 106.67 177.14 118.57 1.2599 +IC O1 C1 *C2 O2 1.2599 118.57 -179.67 117.64 1.2609 +IC H1 C1 C0 H01 1.1094 109.13 -60.43 109.93 1.1106 +IC H01 C1 *C0 H02 1.1106 109.93 -118.90 109.59 1.1115 +IC H01 C1 *C0 H03 1.1106 109.93 120.54 111.13 1.1077 +PATC FIRS NONE LAST NONE +!End new compounds from the sugar force field + +!Special project, og, feb2008 +RESI CUME 0.0000 ! C9H12 Cumene (aka. isopropylbenzene), Olgun Guvench +GROUP +ATOM CA1 CG2R61 -0.115 ! HA1 +ATOM HA1 HGR61 0.115 ! | +GROUP ! CA1 +ATOM CA2 CG2R61 -0.115 ! // \ +ATOM HA2 HGR61 0.115 ! HA6--CA6 CA2--HA2 +GROUP ! | || +ATOM CA3 CG2R61 -0.115 ! | || +ATOM HA3 HGR61 0.115 ! HA5--CA5 CA3--HA3 +GROUP ! \\ / +ATOM CA4 CG2R61 0.0 ! CA4 +GROUP ! | +ATOM CA5 CG2R61 -0.115 ! | +ATOM HA5 HGR61 0.115 ! | +GROUP ! -------C4-------- +ATOM CA6 CG2R61 -0.115 ! | | | +ATOM HA6 HGR61 0.115 ! | H41 | +GROUP ! H52-C5-H51 H31-C3-H32 +ATOM C4 CG311 -0.09 ! | | +ATOM H41 HGA1 0.09 ! H53 H33 +GROUP +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 +BOND CA1 HA1 +BOND CA1 CA2 CA2 HA2 +BOND CA3 HA3 CA3 CA4 +BOND CA5 HA5 CA5 CA6 +BOND CA6 HA6 +DOUBLE CA6 CA1 CA4 CA5 CA2 CA3 +BOND C3 H31 C3 H32 C3 H33 +BOND CA4 C4 +BOND C3 C4 +BOND C4 H41 +BOND C4 C5 +BOND C5 H51 C5 H52 C5 H53 +IC CA6 HA1 *CA1 CA2 1.4195 121.85 177.84 121.53 1.4194 +IC HA1 CA1 CA2 CA3 1.0800 121.53 -178.93 121.60 1.3982 +IC CA3 CA1 *CA2 HA2 1.3982 121.60 -179.91 119.41 1.0825 +IC CA1 CA2 CA3 CA4 1.4194 121.60 0.43 120.92 1.4029 +IC CA4 CA2 *CA3 HA3 1.4029 120.92 179.85 119.25 1.0788 +IC HA1 CA1 CA6 CA5 1.0800 121.85 178.93 121.61 1.3985 +IC CA5 CA1 *CA6 HA6 1.3985 121.61 179.93 119.45 1.0824 +IC CA4 CA6 *CA5 HA5 1.4036 120.87 -179.85 119.09 1.0786 +IC CA5 CA3 *CA4 C4 1.4036 118.40 179.75 120.23 1.5147 +IC CA3 CA4 C4 C3 1.4029 120.23 0.00 109.64 1.5411 +IC C3 CA4 *C4 C5 1.5411 109.64 -124.08 109.66 1.5411 +IC C3 CA4 *C4 H41 1.5411 109.64 117.96 107.55 1.1143 +IC CA4 C4 C3 H31 1.5147 109.64 176.65 110.17 1.1098 +IC H31 C4 *C3 H32 1.1098 110.17 119.90 110.84 1.1103 +IC H31 C4 *C3 H33 1.1098 110.17 -119.93 110.47 1.1115 +IC CA4 C4 C5 H51 1.5147 109.66 -176.66 110.16 1.1098 +IC H51 C4 *C5 H52 1.1098 110.16 119.93 110.47 1.1114 +IC H51 C4 *C5 H53 1.1098 110.16 -119.89 110.84 1.1103 +PATCHING FIRST NONE LAST NONE + +RESI BSAT -1.0000 ! C6H5O3S Benzenesulfonate, Olgun Guvench +GROUP +ATOM S SG3O1 1.35 ! O1 +ATOM O1 OG2P1 -0.65 ! | +ATOM O2 OG2P1 -0.65 ! O2--S--O3 +ATOM O3 OG2P1 -0.65 ! | +ATOM CA1 CG2R61 -0.40 ! CA1 +GROUP ! // \ +ATOM CA2 CG2R61 -0.21 ! HA6--CA6 CA2--HA2 +ATOM HA2 HGR61 0.21 ! | || +GROUP ! | || +ATOM CA3 CG2R61 -0.115 ! HA5--CA5 CA3--HA3 +ATOM HA3 HGR61 0.115 ! \\ / +GROUP ! CA4 +ATOM CA4 CG2R61 -0.115 ! | +ATOM HA4 HGR61 0.115 ! HA4 +GROUP +ATOM CA5 CG2R61 -0.115 +ATOM HA5 HGR61 0.115 +GROUP +ATOM CA6 CG2R61 -0.21 +ATOM HA6 HGR61 0.21 +BOND S O1 S O2 S O3 +BOND S CA1 +BOND CA1 CA2 CA2 HA2 +BOND CA3 HA3 CA3 CA4 +BOND CA4 HA4 +BOND CA5 HA5 CA5 CA6 +BOND CA6 HA6 +DOUBLE CA6 CA1 CA4 CA5 CA2 CA3 +ACCEPTOR O1 S +ACCEPTOR O2 S +ACCEPTOR O3 S +IC O1 CA1 *S O2 1.4520 103.94 119.83 106.18 1.4544 +IC O1 CA1 *S O3 1.4520 103.94 -119.70 105.93 1.4543 +IC O1 S CA1 CA6 1.4520 103.94 -90.93 121.85 1.4195 +IC CA6 S *CA1 CA2 1.4195 121.85 177.84 121.53 1.4194 +IC S CA1 CA2 CA3 1.6322 121.53 -178.93 121.60 1.3982 +IC CA3 CA1 *CA2 HA2 1.3982 121.60 -179.91 119.41 1.0825 +IC CA1 CA2 CA3 CA4 1.4194 121.60 0.43 120.92 1.4029 +IC CA4 CA2 *CA3 HA3 1.4029 120.92 179.85 119.25 1.0788 +IC S CA1 CA6 CA5 1.6322 121.85 178.93 121.61 1.3985 +IC CA5 CA1 *CA6 HA6 1.3985 121.61 179.93 119.45 1.0824 +IC CA4 CA6 *CA5 HA5 1.4036 120.87 -179.85 119.09 1.0786 +IC CA5 CA3 *CA4 HA4 1.4036 118.40 179.75 120.23 1.0800 +PATCHING FIRST NONE LAST NONE +!End special project, og, feb2008 + +!Polli's bile acids, chayan, feb2008 +RESI 2MPA 1.00 ! C8H17N2O 2-Methyl Piperidine Amide +! Made in order to build Polli's compounds (Pablo) +GROUP +ATOM CG1 CG314 0.29 +ATOM HG1 HGA1 0.09 ! HG21 HG22 +ATOM NG2 NG3P2 -0.40 ! \ / +ATOM HG21 HGP2 0.32 ! OG HT (+1)NG2--CG3 +ATOM HG22 HGP2 0.32 ! || | / \ +ATOM CG3 CG324 0.20 ! CG---NT--CGT--CG1 CG4 +ATOM HG31 HGA2 0.09 ! / \ / +ATOM HG32 HGA2 0.09 ! HM1--CM--HM3 CG6--CG5 +GROUP ! | +ATOM CG4 CG321 -0.18 ! HM2 +ATOM HG41 HGA2 0.09 +ATOM HG42 HGA2 0.09 ! 2MPA +GROUP +ATOM CG5 CG321 -0.18 +ATOM HG51 HGA2 0.09 +ATOM HG52 HGA2 0.09 +GROUP +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 +GROUP +ATOM CM CG331 -0.27 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 +ATOM HT HGP1 0.47 +GROUP +ATOM CGT CG321 -0.18 +ATOM HGT1 HGA2 0.09 +ATOM HGT2 HGA2 0.09 + +BOND CM HM1 CM HM2 CM HM3 CM CG +BOND CG OG CG NT NT HT +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 NG2 +BOND NG2 HG21 NG2 HG22 NG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +IMPR CG CM NT OG + +IC CM CG NT CGT 1.4784 116.17 178.50 125.70 1.4627 +IC CG NT CGT HGT1 1.3412 125.70 -174.52 107.65 1.1160 +IC HGT1 NT *CGT HGT2 1.1160 107.65 114.70 109.82 1.1155 +IC HGT1 NT *CGT CG1 1.1160 107.65 -119.46 116.84 1.5494 +IC NT CG CM HM1 1.3412 116.17 -62.83 110.69 1.1111 +IC HM1 CG *CM HM2 1.1111 110.69 -119.06 109.32 1.1131 +IC HM1 CG *CM HM3 1.1111 110.69 121.66 110.83 1.1107 +IC CM NT *CG OG 1.4784 116.17 170.21 122.13 1.2240 +IC OG CG NT HT 1.2240 122.13 175.26 115.36 0.9985 +IC CG NT CGT CG1 1.3412 125.70 66.02 116.84 1.5494 +IC NT CGT CG1 HG1 1.4627 116.84 36.30 109.99 1.1056 +IC HG1 CGT *CG1 NG2 1.1056 109.99 -114.94 109.74 1.5010 +IC HG1 CGT *CG1 CG6 1.1056 109.99 124.49 113.69 1.5350 +IC CGT CG1 NG2 CG3 1.5494 109.74 176.09 115.30 1.5001 +IC CG3 CG1 *NG2 HG21 1.5001 115.30 122.39 107.69 1.0058 +IC CG3 CG1 *NG2 HG22 1.5001 115.30 -125.48 107.03 1.0184 +IC CG1 NG2 CG3 CG4 1.5010 115.30 59.26 108.63 1.5313 +IC CG4 NG2 *CG3 HG31 1.5313 108.63 122.04 105.77 1.1032 +IC CG4 NG2 *CG3 HG32 1.5313 108.63 -121.53 105.49 1.1034 +IC NG2 CG3 CG4 CG5 1.5001 108.63 -54.12 110.88 1.5394 +IC CG5 CG3 *CG4 HG41 1.5394 110.88 120.82 109.89 1.1138 +IC CG5 CG3 *CG4 HG42 1.5394 110.88 -121.31 109.72 1.1134 +IC CG3 CG4 CG5 CG6 1.5313 110.88 54.58 111.72 1.5411 +IC CG6 CG4 *CG5 HG51 1.5411 111.72 121.65 109.56 1.1147 +IC CG6 CG4 *CG5 HG52 1.5411 111.72 -121.21 109.32 1.1144 +IC CG5 CG1 *CG6 HG61 1.5411 110.92 -121.44 110.01 1.1127 +IC CG5 CG1 *CG6 HG62 1.5411 110.92 120.54 109.46 1.1130 + + + +!Pablo's Compounds +RESI BPIP 1.00 ! C12H18N Model compound for N-benzyl piperidine, cacha +GROUP +ATOM CB CG324 0.15 +ATOM HB1 HGA2 0.09 ! C3---C2 CD1--CE1 +ATOM HB2 HGA2 0.09 ! / \ // \\ +ATOM N1 NG3P1 -0.40 ! C4 N1--CB--CZ CP +ATOM H1 HGP2 0.32 ! \ / \ __ / +ATOM C2 CG324 0.15 ! C5---C6 CD2--CE2 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 ! BPIP +ATOM C6 CG324 0.15 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 +GROUP +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +GROUP +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 +GROUP +ATOM C5 CG321 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.090 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND N1 H1 N1 C2 C2 H21 C2 H22 +BOND C2 C3 C3 H31 C3 H32 +BOND C3 C4 C4 H41 C4 H42 +BOND C4 C5 C5 H51 C5 H52 +BOND C5 C6 C6 H61 C6 H62 C6 N1 +BOND N1 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 +BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 +BOND CE1 CP CP HP CP CE2 + +IC C6 N1 C2 C3 1.5157 110.13 -60.42 110.11 1.5319 +IC N1 C2 C3 C4 1.5157 110.11 57.37 110.44 1.5362 +IC C2 C3 C4 C5 1.5319 110.44 -54.84 111.24 1.5362 +IC C3 C4 C5 C6 1.5362 111.24 54.84 110.44 1.5319 +IC C2 C6 *N1 CB 1.5157 110.13 135.82 116.61 1.5015 +IC HB1 N1 *CB HB2 1.1028 107.08 -120.06 107.08 1.1028 +IC HB1 N1 *CB CZ 1.1028 107.08 119.97 107.59 1.4889 +IC HB1 CB N1 C6 1.1028 107.08 173.55 116.61 1.5157 +IC C6 CB *N1 C2 1.5157 116.61 132.96 116.61 1.5157 +IC C2 CB *N1 H1 1.5157 116.61 113.52 105.15 1.0496 +IC C3 N1 *C2 H21 1.5319 110.11 121.51 105.72 1.1025 +IC H21 N1 *C2 H22 1.1025 105.72 116.75 105.78 1.1018 +IC C5 N1 *C6 H61 1.5319 110.11 121.75 105.78 1.1018 +IC C5 N1 *C6 H62 1.5319 110.11 -121.51 105.72 1.1025 +IC C4 C2 *C3 H31 1.5362 110.44 120.70 109.65 1.1137 +IC H31 C2 *C3 H32 1.1137 109.65 118.12 110.23 1.1131 +IC C5 C3 *C4 H41 1.5362 111.24 -121.82 109.83 1.1145 +IC H41 C3 *C4 H42 1.1145 109.83 -117.39 109.30 1.1147 +IC C4 C6 *C5 H51 1.5362 110.44 121.18 110.23 1.1131 +IC C4 C6 *C5 H52 1.5362 110.44 -120.70 109.65 1.1137 +IC C2 N1 CB CZ 1.5157 116.61 66.48 107.59 1.4889 +IC N1 CB CZ CD2 1.5015 107.59 -92.75 120.51 1.4109 +IC N1 CB CZ CD1 1.5015 107.59 92.75 120.51 1.4109 +IC CD1 CD2 *CZ CB 1.4109 118.75 -174.60 120.51 1.4889 +IC CD2 CZ CB HB1 1.4109 120.51 24.38 111.50 1.1028 +IC CD2 CZ CB HB2 1.4109 120.51 150.12 111.50 1.1028 +IC CB CZ CD1 CE1 1.4889 120.51 177.83 120.52 1.4001 +IC CB CZ CD2 CE2 1.4889 120.51 -177.83 120.52 1.4001 +IC CZ CD1 CE1 CP 1.4109 120.52 -1.31 120.00 1.3993 +IC CD1 CE1 CP CE2 1.4001 120.00 -0.66 120.12 1.3993 +IC CE1 CP CE2 CD2 1.3993 120.12 0.66 120.00 1.4001 +IC CE1 CZ *CD1 HD1 1.4001 120.52 -179.79 120.55 1.0802 +IC CE2 CZ *CD2 HD2 1.4001 120.52 179.79 120.55 1.0802 +IC CP CD1 *CE1 HE1 1.3993 120.00 -179.18 120.30 1.0822 +IC CP CD2 *CE2 HE2 1.3993 120.00 179.18 120.30 1.0822 +IC CE1 CE2 *CP HP 1.3993 120.12 178.89 119.94 1.0821 + + +PRES BPAB 1.00 ! C22H26N2O3 Gamma N-benzyl piperidine, alpha benzyl CDCA amide (010201P), cacha +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP ! OG CG3--CG3 CJ1--CK1 +ATOM CG CG2O1 0.51 ! || / \ // \\ +ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ +ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ / +ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2 +GROUP ! \ +ATOM CG4 CG311 -0.09 ! O24 CC2 +ATOM HG4 HGA1 0.09 ! || / +GROUP ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \ // \\ +ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP +ATOM HG32 HGA2 0.09 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OA1 CD2--CE2 +ATOM CG2 CG324 0.15 ! Me19 | | | +ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HG22 HGA2 0.09 ! / \|/ \ / \ / +ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15 +ATOM HG1 HGP2 0.32 ! | | | +ATOM CBG CG324 0.15 ! C3 C5 C7 +ATOM HBG1 HGA2 0.09 ! / \ / \ / \ +ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH +ATOM CG6 CG324 0.15 +ATOM HG61 HGA2 0.09 ! BPAB (010201P) +ATOM HG62 HGA2 0.09 +GROUP +ATOM CG5 CG321 -0.18 +ATOM HG51 HGA2 0.09 +ATOM HG52 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.090 +GROUP +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +GROUP +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +GROUP +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +GROUP +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +GROUP +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CG4 CG4 HG4 CG4 CG3 +BOND CG3 HG31 CG3 HG32 CG3 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG1 +BOND NG1 HG1 NG1 CBG NG1 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG4 +BOND CBG HBG1 CBG HBG2 CBG CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND OA2 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5234 109.38 -153.04 116.99 1.4484 +IC HB1 CB OA2 CA 1.1167 112.82 -38.66 116.99 1.3347 +IC HB2 CB OA2 CA 1.1142 108.54 -155.51 116.99 1.3347 +IC CZ CB OA2 CA 1.5069 113.23 86.00 116.99 1.3347 +IC CD2 CZ CB OA2 1.4041 120.59 -99.33 113.23 1.4484 +IC CD1 CZ CB OA2 1.4045 119.58 76.21 113.23 1.4484 +IC CD1 CD2 *CZ CB 1.4045 119.68 175.54 120.59 1.5069 +IC CD2 CZ CB HB1 1.4041 120.59 27.27 109.20 1.1167 +IC CD2 CZ CB HB2 1.4041 120.59 141.22 106.86 1.1142 +IC CB CZ CD1 CE1 1.5069 119.58 -176.05 120.14 1.4008 +IC CB CZ CD2 CE2 1.5069 120.59 175.62 120.15 1.4011 +IC CZ CD1 CE1 CP 1.4045 120.14 0.56 119.98 1.4008 +IC CD1 CE1 CP CE2 1.4008 119.98 -0.25 120.07 1.4012 +IC CE1 CP CE2 CD2 1.4008 120.07 -0.13 119.97 1.4011 +IC CE1 CZ *CD1 HD1 1.4008 120.14 179.88 120.03 1.0802 +IC CE2 CZ *CD2 HD2 1.4011 120.15 -179.36 120.10 1.0785 +IC CP CD1 *CE1 HE1 1.4008 119.98 -179.84 120.09 1.0803 +IC CP CD2 *CE2 HE2 1.4012 119.97 179.92 120.22 1.0812 +IC CE1 CE2 *CP HP 1.4008 120.07 179.63 119.91 1.0813 +IC HT1 CG *NT CG4 1.0054 116.40 -172.83 124.61 1.4381 +IC CG NT CG4 CG3 1.3416 124.61 170.00 110.67 1.5378 +IC CG3 NT *CG4 HG4 1.5378 110.67 -117.93 107.34 1.1204 +IC CG3 NT *CG4 CG5 1.5378 110.67 122.73 112.97 1.5408 +IC NT CG4 CG3 CG2 1.4381 110.67 70.05 111.85 1.5352 +IC CG4 CG2 *CG3 HG31 1.5378 111.85 121.71 109.54 1.1122 +IC CG4 CG2 *CG3 HG32 1.5378 111.85 -120.95 109.60 1.1132 +IC CG4 CG3 CG2 NG1 1.5378 111.85 55.34 111.06 1.5202 +IC NG1 CG3 *CG2 HG21 1.5202 111.06 118.37 110.41 1.1001 +IC NG1 CG3 *CG2 HG22 1.5202 111.06 -118.11 113.59 1.1007 +IC CG3 CG2 NG1 CG6 1.5352 111.06 -56.33 110.73 1.5109 +IC CG6 CG2 *NG1 HG1 1.5109 110.73 112.39 104.22 1.0469 +IC CG6 CG2 *NG1 CBG 1.5109 110.73 -129.60 117.47 1.4972 +IC CG2 CG3 CG4 CG5 1.5352 111.85 -54.87 109.15 1.5408 +IC CG5 NG1 *CG6 HG61 1.5266 110.48 121.09 105.90 1.1028 +IC CG5 NG1 *CG6 HG62 1.5266 110.48 -122.70 105.64 1.1023 +IC CG6 CG4 *CG5 HG51 1.5266 111.10 121.26 109.77 1.1128 +IC CG6 CG4 *CG5 HG52 1.5266 111.10 -122.01 109.21 1.1123 +IC CG6 NG1 CBG HBG1 1.5109 111.45 -69.57 107.08 1.1032 +IC HBG1 NG1 *CBG HBG2 1.1032 107.08 121.43 107.67 1.1023 +IC CG2 NG1 CBG CY 1.5202 117.47 -60.45 105.98 1.4862 +IC NG1 CBG CY CJ2 1.4972 105.98 -74.47 120.62 1.4104 +IC NG1 CBG CY CJ1 1.4972 105.98 108.23 120.17 1.4090 +IC CBG CY CJ1 CK1 1.4862 120.17 179.26 120.32 1.4003 +IC CBG CY CJ2 CK2 1.4862 120.62 -179.21 120.29 1.4003 +IC CY CJ1 CK1 CQ 1.4090 120.32 -0.80 120.02 1.3998 +IC CJ1 CK1 CQ CK2 1.4003 120.02 -0.38 120.16 1.3998 +IC CK1 CQ CK2 CJ2 1.3998 120.16 0.42 120.02 1.4003 +IC CK1 CY *CJ1 HJ1 1.4003 120.32 179.90 120.54 1.0806 +IC CK2 CY *CJ2 HJ2 1.4003 120.29 179.62 120.62 1.0803 +IC CQ CJ1 *CK1 HK1 1.3998 120.02 -179.40 120.26 1.0821 +IC CQ CJ2 *CK2 HK2 1.3998 120.02 179.37 120.29 1.0822 +IC CK1 CK2 *CQ HQ 1.3998 120.16 179.20 119.92 1.0821 + + +PRES BPAT 1.00 ! C19H28N2O3 Gamma N-benzyl piperidine, alpha tert.butyl CDCA amide (010101P), cacha +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP ! OG CG3--CG3 CJ1--CK1 +ATOM CG CG2O1 0.51 ! || / \ // \\ +ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ +ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ / +ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2 +GROUP ! \ +ATOM CG4 CG311 -0.09 ! O24 CC2 +ATOM HG4 HGA1 0.09 ! || / +GROUP ! H Me21 C22 C24 CC1 CT1 +ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \ / +ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2---CT--CT2 +ATOM HG32 HGA2 0.09 ! / \ | / || \ +GROUP ! C11 C13---C17 OA1 CT3 +ATOM CG2 CG324 0.15 ! Me19 | | | +ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HG22 HGA2 0.09 ! / \|/ \ / \ / +ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15 +ATOM HG1 HGP2 0.32 ! | | | +ATOM CBG CG324 0.15 ! C3 C5 C7 +ATOM HBG1 HGA2 0.09 ! / \ / \ / \ +ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH +ATOM CG6 CG324 0.15 +ATOM HG61 HGA2 0.09 ! BPAT (010101P) +ATOM HG62 HGA2 0.09 +GROUP +ATOM CG5 CG321 -0.18 +ATOM HG51 HGA2 0.09 +ATOM HG52 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.090 +GROUP +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +GROUP +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +GROUP +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +GROUP +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +GROUP +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CT CG301 -0.04 +ATOM CT1 CG331 -0.27 +ATOM HT11 HGA3 0.09 +ATOM HT12 HGA3 0.09 +ATOM HT13 HGA3 0.09 +ATOM CT2 CG331 -0.27 +ATOM HT21 HGA3 0.09 +ATOM HT22 HGA3 0.09 +ATOM HT23 HGA3 0.09 +ATOM CT3 CG331 -0.27 +ATOM HT31 HGA3 0.09 +ATOM HT32 HGA3 0.09 +ATOM HT33 HGA3 0.09 + +BOND NT CG4 +BOND CG4 HG4 CG4 CG3 +BOND CG3 HG31 CG3 HG32 CG3 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG1 +BOND NG1 HG1 NG1 CBG NG1 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG4 +BOND CBG HBG1 CBG HBG2 CBG CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND OA2 CT +BOND CT CT1 CT1 HT11 CT1 HT12 CT1 HT13 +BOND CT CT2 CT2 HT21 CT2 HT22 CT2 HT23 +BOND CT CT3 CT3 HT31 CT3 HT32 CT3 HT33 +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CT 1.5234 109.10 -173.96 122.03 1.4239 +IC CT1 CT OA2 CA 1.5352 110.85 62.78 122.03 1.3222 +IC CT2 CT OA2 CA 1.5347 111.07 -62.73 122.03 1.3222 +IC CT3 CT OA2 CA 1.5307 105.00 179.91 122.03 1.3222 +IC HT11 CT1 CT OA2 1.1112 109.61 171.34 110.85 1.4239 +IC HT12 CT1 CT OA2 1.1067 111.59 -69.34 110.85 1.4239 +IC HT13 CT1 CT OA2 1.1101 110.52 52.23 110.85 1.4239 +IC HT21 CT2 CT OA2 1.1108 109.79 -171.93 111.07 1.4239 +IC HT22 CT2 CT OA2 1.1080 111.70 68.38 111.07 1.4239 +IC HT23 CT2 CT OA2 1.1104 110.28 -52.79 111.07 1.4239 +IC HT31 CT3 CT OA2 1.1107 110.25 179.66 105.00 1.4239 +IC HT32 CT3 CT OA2 1.1106 110.46 60.01 105.00 1.4239 +IC HT33 CT3 CT OA2 1.1099 110.69 -60.47 105.00 1.4239 +IC HT1 CG *NT CG4 1.0045 117.45 -173.12 124.06 1.4390 +IC CG NT CG4 CG3 1.3436 124.06 168.56 110.90 1.5381 +IC CG3 NT *CG4 HG4 1.5381 110.90 -117.89 107.42 1.1207 +IC CG3 NT *CG4 CG5 1.5381 110.90 122.85 112.85 1.5408 +IC NT CG4 CG3 CG2 1.4390 110.90 70.34 111.99 1.5350 +IC CG4 CG2 *CG3 HG31 1.5381 111.99 121.82 109.60 1.1121 +IC CG4 CG2 *CG3 HG32 1.5381 111.99 -120.93 109.55 1.1133 +IC CG4 CG3 CG2 NG1 1.5381 111.99 55.21 111.05 1.5200 +IC NG1 CG3 *CG2 HG21 1.5200 111.05 118.37 110.38 1.1001 +IC NG1 CG3 *CG2 HG22 1.5200 111.05 -118.12 113.66 1.1004 +IC CG3 CG2 NG1 CG6 1.5350 111.05 -56.35 110.70 1.5109 +IC CG6 CG2 *NG1 HG1 1.5109 110.70 112.41 104.22 1.0468 +IC CG6 CG2 *NG1 CBG 1.5109 110.70 -129.56 117.44 1.4972 +IC CG2 CG3 CG4 CG5 1.5350 111.99 -54.61 109.17 1.5408 +IC CG5 NG1 *CG6 HG61 1.5267 110.50 121.09 105.89 1.1029 +IC CG5 NG1 *CG6 HG62 1.5267 110.50 -122.70 105.62 1.1023 +IC CG6 CG4 *CG5 HG51 1.5267 111.14 121.28 109.72 1.1128 +IC CG6 CG4 *CG5 HG52 1.5267 111.14 -122.01 109.20 1.1124 +IC CG6 NG1 CBG HBG1 1.5109 111.46 -69.49 107.08 1.1032 +IC HBG1 NG1 *CBG HBG2 1.1032 107.08 121.42 107.67 1.1023 +IC CG2 NG1 CBG CY 1.5200 117.44 -60.42 105.99 1.4862 +IC NG1 CBG CY CJ2 1.4972 105.99 -74.52 120.62 1.4104 +IC NG1 CBG CY CJ1 1.4972 105.99 108.18 120.17 1.4090 +IC CBG CY CJ1 CK1 1.4862 120.17 179.26 120.32 1.4003 +IC CBG CY CJ2 CK2 1.4862 120.62 -179.21 120.29 1.4003 +IC CY CJ1 CK1 CQ 1.4090 120.32 -0.80 120.02 1.3998 +IC CJ1 CK1 CQ CK2 1.4003 120.02 -0.38 120.16 1.3998 +IC CK1 CQ CK2 CJ2 1.3998 120.16 0.42 120.02 1.4003 +IC CK1 CY *CJ1 HJ1 1.4003 120.32 179.88 120.54 1.0806 +IC CK2 CY *CJ2 HJ2 1.4003 120.29 179.63 120.62 1.0803 +IC CQ CJ1 *CK1 HK1 1.3998 120.02 -179.41 120.26 1.0821 +IC CQ CJ2 *CK2 HK2 1.3998 120.02 179.38 120.29 1.0822 +IC CK1 CK2 *CQ HQ 1.3998 120.16 179.21 119.92 1.0821 + + +PRES GBP 1.00 ! C13H18N2O Gamma N-benzyl piperidine CDCA amide (01OH01), cacha +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP ! OG CG3--CG3 CJ1--CK1 +ATOM CG CG2O1 0.51 ! || / \ // \\ +ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ +ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ / +ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2 +GROUP ! \ +ATOM CG4 CG311 -0.09 ! O24 CC2 +ATOM HG4 HGA1 0.09 ! || / +GROUP ! H Me21 C22 C24 CC1 +ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \ +ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2 +ATOM HG32 HGA2 0.09 ! / \ | / || +GROUP ! C11 C13---C17 OA1 +ATOM CG2 CG324 0.15 ! Me19 | | | +ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HG22 HGA2 0.09 ! / \|/ \ / \ / +ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15 +ATOM HG1 HGP2 0.32 ! | | | +ATOM CBG CG324 0.15 ! C3 C5 C7 +ATOM HBG1 HGA2 0.09 ! / \ / \ / \ +ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH +ATOM CG6 CG324 0.15 +ATOM HG61 HGA2 0.09 ! GBP (01OH01) +ATOM HG62 HGA2 0.09 +GROUP +ATOM CG5 CG321 -0.18 +ATOM HG51 HGA2 0.09 +ATOM HG52 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.090 +GROUP +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +GROUP +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +GROUP +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +GROUP +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +GROUP +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND NT CG4 +BOND CG4 HG4 CG4 CG3 +BOND CG3 HG31 CG3 HG32 CG3 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG1 +BOND NG1 HG1 NG1 CBG NG1 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG4 +BOND CBG HBG1 CBG HBG2 CBG CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY + +IC HT1 CG *NT CG4 1.0266 118.64 -178.12 121.63 1.4492 +IC CG NT CG4 CG3 1.3473 121.63 69.87 112.24 1.5369 +IC CG3 NT *CG4 HG4 1.5369 112.24 -119.04 107.41 1.1206 +IC CG3 NT *CG4 CG5 1.5369 112.24 122.72 113.59 1.5392 +IC NT CG4 CG3 CG2 1.4492 112.24 63.89 110.04 1.5253 +IC CG4 CG2 *CG3 HG31 1.5369 110.04 120.66 109.41 1.1118 +IC CG4 CG2 *CG3 HG32 1.5369 110.04 -121.42 110.77 1.1110 +IC CG4 CG3 CG2 NG1 1.5369 110.04 61.26 111.15 1.5205 +IC NG1 CG3 *CG2 HG21 1.5205 111.15 118.11 110.13 1.0998 +IC NG1 CG3 *CG2 HG22 1.5205 111.15 -118.76 113.26 1.0984 +IC CG3 CG2 NG1 CG6 1.5253 111.15 -51.59 113.22 1.5195 +IC CG6 CG2 *NG1 HG1 1.5195 113.22 114.22 104.34 1.0416 +IC CG6 CG2 *NG1 CBG 1.5195 113.22 -126.12 117.02 1.4977 +IC CG2 CG3 CG4 CG5 1.5253 110.04 -62.01 107.88 1.5392 +IC CG5 NG1 *CG6 HG61 1.5363 113.88 122.63 105.32 1.1016 +IC CG5 NG1 *CG6 HG62 1.5363 113.88 -123.87 104.60 1.0916 +IC CG6 CG4 *CG5 HG51 1.5363 113.37 121.63 109.05 1.1130 +IC CG6 CG4 *CG5 HG52 1.5363 113.37 -121.40 108.53 1.1122 +IC CG6 NG1 CBG HBG1 1.5195 107.66 -53.18 106.80 1.1054 +IC HBG1 NG1 *CBG HBG2 1.1054 106.80 120.32 107.39 1.1012 +IC CG2 NG1 CBG CY 1.5205 117.02 -43.82 108.23 1.4811 +IC NG1 CBG CY CJ2 1.4977 108.23 -74.54 121.06 1.4098 +IC NG1 CBG CY CJ1 1.4977 108.23 108.39 119.67 1.4082 +IC CBG CY CJ1 CK1 1.4811 119.67 177.88 120.36 1.3993 +IC CBG CY CJ2 CK2 1.4811 121.06 -178.43 120.27 1.4006 +IC CY CJ1 CK1 CQ 1.4082 120.36 0.02 120.02 1.4003 +IC CJ1 CK1 CQ CK2 1.3993 120.02 -0.22 120.13 1.4003 +IC CK1 CQ CK2 CJ2 1.4003 120.13 -0.37 120.00 1.4006 +IC CK1 CY *CJ1 HJ1 1.3993 120.36 -179.98 119.89 1.0829 +IC CK2 CY *CJ2 HJ2 1.4006 120.27 179.99 120.44 1.0799 +IC CQ CJ1 *CK1 HK1 1.4003 120.02 179.98 119.90 1.0816 +IC CQ CJ2 *CK2 HK2 1.4003 120.00 179.79 119.85 1.0816 +IC CK1 CK2 *CQ HQ 1.4003 120.13 -179.96 120.17 1.0809 + + +PRES 3MSB 1.00 ! C16H22N2O3 (010206(S)D), cacha +! This compound has 3-methylamine piperidine at gamma position +! and benzyl at alpha position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 +ATOM HT1 HGP1 0.47 ! HG31 HG32 +GROUP ! \ / +ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1) +ATOM HGT1 HGA2 0.09 ! || / \ +ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 +GROUP ! / HT1 \ / +ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 +ATOM HG1 HGA1 0.09 ! \ +GROUP ! O24 CC2 +ATOM CG2 CG324 0.20 ! || / +ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\ +ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP +ATOM HG31 HGP2 0.32 ! / \ | / || \ __ / +ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 CD2--CE2 +ATOM CG4 CG324 0.20 ! Me19 | | | +ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HG42 HGA2 0.09 ! / \|/ \ / \ / +GROUP ! C2 C10 C8 C15 +ATOM CG5 CG321 -0.18 ! | | | +ATOM HG51 HGA2 0.09 ! C3 C5 C7 +ATOM HG52 HGA2 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 ! 3MSB (010206(S)D) +ATOM HG62 HGA2 0.09 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG3 +BOND NG3 HG31 NG3 HG32 NG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +BOND OA2 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5242 109.43 -175.98 116.64 1.4476 +IC CA OA2 CB HB1 1.3349 116.64 -66.79 110.19 1.1154 +IC CA OA2 CB CZ 1.3349 116.64 173.93 113.76 1.5066 +IC CA OA2 CB HB2 1.3349 116.64 52.26 110.81 1.1160 +IC OA2 CB CZ CD2 1.4476 113.76 -121.85 121.23 1.4061 +IC OA2 CB CZ CD1 1.4476 113.76 58.24 119.30 1.4048 +IC CD1 CD2 *CZ CB 1.4048 119.46 -179.91 121.23 1.5066 +IC CD2 CZ CB HB1 1.4061 121.23 116.69 106.33 1.1154 +IC CD2 CZ CB HB2 1.4061 121.23 1.46 107.82 1.1160 +IC CB CZ CD1 CE1 1.5066 119.30 179.43 120.30 1.4015 +IC CB CZ CD2 CE2 1.5066 121.23 -179.39 120.20 1.4017 +IC CZ CD1 CE1 CP 1.4048 120.30 -0.06 119.94 1.4007 +IC CD1 CE1 CP CE2 1.4015 119.94 0.59 120.09 1.4005 +IC CE1 CP CE2 CD2 1.4007 120.09 -0.55 120.00 1.4017 +IC CE1 CZ *CD1 HD1 1.4015 120.30 -179.46 119.80 1.0800 +IC CE2 CZ *CD2 HD2 1.4017 120.20 179.33 120.22 1.0796 +IC CP CD1 *CE1 HE1 1.4007 119.94 -179.52 120.13 1.0809 +IC CP CD2 *CE2 HE2 1.4005 120.00 179.30 120.26 1.0816 +IC CE1 CE2 *CP HP 1.4007 120.09 -179.58 119.77 1.0816 +IC OG CG NT CGT 1.2239 122.72 8.77 127.00 1.4536 +IC CG NT CGT HGT1 1.3478 127.00 -166.41 108.33 1.1149 +IC HGT1 NT *CGT HGT2 1.1149 108.33 -115.07 108.53 1.1163 +IC HGT1 NT *CGT CG1 1.1149 108.33 122.64 117.09 1.5521 +IC NT CGT CG1 HG1 1.4536 117.09 69.36 107.48 1.1153 +IC HG1 CGT *CG1 CG2 1.1153 107.48 -120.14 111.66 1.5358 +IC HG1 CGT *CG1 CG6 1.1153 107.48 117.07 111.60 1.5466 +IC CGT CG1 CG2 NG3 1.5521 111.66 179.38 109.85 1.5116 +IC NG3 CG1 *CG2 HG21 1.5116 109.85 117.59 112.64 1.1015 +IC NG3 CG1 *CG2 HG22 1.5116 109.85 -116.95 113.19 1.1017 +IC CG1 CG2 NG3 CG4 1.5358 109.85 58.38 113.58 1.5084 +IC CG4 CG2 *NG3 HG31 1.5084 113.58 124.95 110.23 1.0062 +IC CG4 CG2 *NG3 HG32 1.5084 113.58 -119.78 107.15 1.0101 +IC CG2 NG3 CG4 CG5 1.5116 113.58 -56.76 109.83 1.5314 +IC CG5 NG3 *CG4 HG41 1.5314 109.83 121.43 105.28 1.1036 +IC CG5 NG3 *CG4 HG42 1.5314 109.83 -122.30 105.71 1.1029 +IC NG3 CG4 CG5 CG6 1.5084 109.83 54.36 110.96 1.5395 +IC CG6 CG4 *CG5 HG51 1.5395 110.96 121.27 109.75 1.1134 +IC CG6 CG4 *CG5 HG52 1.5395 110.96 -120.76 109.94 1.1139 +IC CG5 CG1 *CG6 HG61 1.5395 111.48 -121.73 109.49 1.1129 +IC CG5 CG1 *CG6 HG62 1.5395 111.48 120.99 109.18 1.1142 + + +PRES 3MPS 1.00 ! C7H14N2O (01OH06(S)D), cacha +! This compound has 3-methylamine piperidine at gamma position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 +ATOM HT1 HGP1 0.47 ! HG31 HG32 +GROUP ! \ / +ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1) +ATOM HGT1 HGA2 0.09 ! || / \ +ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 +GROUP ! / HT1 \ / +ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 +ATOM HG1 HGA1 0.09 ! \ +GROUP ! O24 CC2 +ATOM CG2 CG324 0.20 ! || / +ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 +ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ +ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2 +ATOM HG31 HGP2 0.32 ! / \ | / || +ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 +ATOM CG4 CG324 0.20 ! Me19 | | | +ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HG42 HGA2 0.09 ! / \|/ \ / \ / +GROUP ! C2 C10 C8 C15 +ATOM CG5 CG321 -0.18 ! | | | +ATOM HG51 HGA2 0.09 ! C3 C5 C7 +ATOM HG52 HGA2 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 ! 3MPS (01OH06(S)D) +ATOM HG62 HGA2 0.09 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG3 +BOND NG3 HG31 NG3 HG32 NG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 + +IC OG CG NT CGT 1.2256 121.47 0.79 124.59 1.4530 +IC CG NT CGT HGT1 1.3392 124.59 149.80 107.85 1.1137 +IC HGT1 NT *CGT HGT2 1.1137 107.85 -116.73 111.18 1.1160 +IC HGT1 NT *CGT CG1 1.1137 107.85 120.07 112.47 1.5501 +IC NT CGT CG1 HG1 1.4530 112.47 83.79 108.38 1.1140 +IC HG1 CGT *CG1 CG2 1.1140 108.38 -117.58 107.80 1.5302 +IC HG1 CGT *CG1 CG6 1.1140 108.38 121.37 112.80 1.5449 +IC CGT CG1 CG2 NG3 1.5501 107.80 -170.55 116.62 1.5027 +IC NG3 CG1 *CG2 HG21 1.5027 116.62 118.47 110.90 1.1061 +IC NG3 CG1 *CG2 HG22 1.5027 116.62 -118.49 111.67 1.1051 +IC CG1 CG2 NG3 CG4 1.5302 116.62 51.23 112.51 1.4981 +IC CG4 CG2 *NG3 HG31 1.4981 112.51 122.69 105.66 1.0135 +IC CG4 CG2 *NG3 HG32 1.4981 112.51 -123.39 108.44 1.0051 +IC CG2 NG3 CG4 CG5 1.5027 112.51 -54.57 109.73 1.5348 +IC CG5 NG3 *CG4 HG41 1.5348 109.73 121.15 105.11 1.1047 +IC CG5 NG3 *CG4 HG42 1.5348 109.73 -122.63 105.65 1.1024 +IC NG3 CG4 CG5 CG6 1.4981 109.73 58.52 111.11 1.5422 +IC CG6 CG4 *CG5 HG51 1.5422 111.11 120.57 109.36 1.1130 +IC CG6 CG4 *CG5 HG52 1.5422 111.11 -121.30 110.16 1.1129 +IC CG5 CG1 *CG6 HG61 1.5422 112.06 -120.86 108.98 1.1136 +IC CG5 CG1 *CG6 HG62 1.5422 112.06 122.05 109.12 1.1131 + + +PRES 2MRB 1.00 ! C16H22N2O3 (010207(R)D), cacha +! This compound has 2-methylamine piperidine at gamma position +! and benzyl at alpha position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 ! HG21 HG22 +ATOM OG OG2D1 -0.51 ! \ / +ATOM NT NG2S1 -0.47 ! OG (+1)NG2--CG3 +ATOM HT1 HGP1 0.47 ! || / \ +GROUP ! CG---NT--CGT--CG1 CG4 +ATOM CGT CG321 -0.18 ! / HT1 \ / +ATOM HGT1 HGA2 0.09 ! CC3 CG6--CG5 +ATOM HGT2 HGA2 0.09 ! \ +GROUP ! O24 CC2 +ATOM CG1 CG314 0.29 ! || / +ATOM HG1 HGA1 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM NG2 NG3P2 -0.40 ! | \ / \ / \ / \ // \\ +ATOM HG21 HGP2 0.32 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP +ATOM HG22 HGP2 0.32 ! / \ | / || \ __ / +ATOM CG3 CG324 0.20 ! C11 C13---C17 OA1 CD2--CE2 +ATOM HG31 HGA2 0.09 ! Me19 | | | +ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CG4 CG321 -0.18 ! C2 C10 C8 C15 +ATOM HG41 HGA2 0.09 ! | | | +ATOM HG42 HGA2 0.09 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CG5 CG321 -0.18 ! HO C4 C6 OH +ATOM HG51 HGA2 0.09 +ATOM HG52 HGA2 0.09 ! 2MRB (010207(R)D) +GROUP +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 NG2 +BOND NG2 HG21 NG2 HG22 NG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +BOND OA2 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5251 109.19 -176.53 116.84 1.4475 +IC CA OA2 CB HB1 1.3348 116.84 -68.03 110.09 1.1153 +IC CA OA2 CB CZ 1.3348 116.84 172.79 113.76 1.5068 +IC CA OA2 CB HB2 1.3348 116.84 51.08 110.88 1.1157 +IC OA2 CB CZ CD2 1.4475 113.76 -124.12 121.29 1.4063 +IC OA2 CB CZ CD1 1.4475 113.76 56.05 119.26 1.4048 +IC CD1 CD2 *CZ CB 1.4048 119.45 -179.83 121.29 1.5068 +IC CD2 CZ CB HB1 1.4063 121.29 114.56 106.29 1.1153 +IC CD2 CZ CB HB2 1.4063 121.29 -0.72 107.81 1.1157 +IC CB CZ CD1 CE1 1.5068 119.26 179.46 120.31 1.4013 +IC CB CZ CD2 CE2 1.5068 121.29 -179.43 120.20 1.4018 +IC CZ CD1 CE1 CP 1.4048 120.31 -0.08 119.94 1.4006 +IC CD1 CE1 CP CE2 1.4013 119.94 0.52 120.09 1.4005 +IC CE1 CP CE2 CD2 1.4006 120.09 -0.49 119.99 1.4018 +IC CE1 CZ *CD1 HD1 1.4013 120.31 -179.47 119.81 1.0801 +IC CE2 CZ *CD2 HD2 1.4018 120.20 179.31 120.24 1.0794 +IC CP CD1 *CE1 HE1 1.4006 119.94 -179.52 120.12 1.0810 +IC CP CD2 *CE2 HE2 1.4005 119.99 179.29 120.29 1.0816 +IC CE1 CE2 *CP HP 1.4006 120.09 -179.60 119.79 1.0814 +IC OG CG NT CGT 1.2258 121.77 -9.07 126.25 1.4608 +IC CG NT CGT HGT1 1.3453 126.25 -63.13 109.68 1.1149 +IC HGT1 NT *CGT HGT2 1.1149 109.68 -114.42 107.29 1.1157 +IC HGT1 NT *CGT CG1 1.1149 109.68 125.80 116.89 1.5520 +IC NT CGT CG1 HG1 1.4608 116.89 35.97 109.62 1.1148 +IC HG1 CGT *CG1 NG2 1.1148 109.62 -115.37 110.19 1.4997 +IC HG1 CGT *CG1 CG6 1.1148 109.62 123.79 114.12 1.5387 +IC CGT CG1 NG2 CG3 1.5520 110.19 177.33 115.54 1.5017 +IC CG3 CG1 *NG2 HG21 1.5017 115.54 122.50 107.57 1.0057 +IC CG3 CG1 *NG2 HG22 1.5017 115.54 -125.48 106.76 1.0184 +IC CG1 NG2 CG3 CG4 1.4997 115.54 58.81 109.20 1.5329 +IC CG4 NG2 *CG3 HG31 1.5329 109.20 122.16 105.67 1.1031 +IC CG4 NG2 *CG3 HG32 1.5329 109.20 -121.59 105.38 1.1034 +IC NG2 CG3 CG4 CG5 1.5017 109.20 -54.65 110.62 1.5388 +IC CG5 CG3 *CG4 HG41 1.5388 110.62 120.78 109.91 1.1136 +IC CG5 CG3 *CG4 HG42 1.5388 110.62 -121.22 109.75 1.1132 +IC CG3 CG4 CG5 CG6 1.5329 110.62 54.76 111.04 1.5388 +IC CG6 CG4 *CG5 HG51 1.5388 111.04 121.50 109.70 1.1146 +IC CG6 CG4 *CG5 HG52 1.5388 111.04 -121.04 109.48 1.1142 +IC CG5 CG1 *CG6 HG61 1.5388 112.23 -121.77 109.64 1.1131 +IC CG5 CG1 *CG6 HG62 1.5388 112.23 120.96 109.15 1.1133 + + +PRES 2MPR 1.00 ! C7H14N2O (01OH07(R)D), cacha +! This compound has 3-methylamine piperidine at gamma position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 ! HG31 HG32 +ATOM HT1 HGP1 0.47 ! \ / +GROUP ! OG (+1) NG2--CG3 +ATOM CGT CG321 -0.18 ! || / \ +ATOM HGT1 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 +ATOM HGT2 HGA2 0.09 ! / HT1 \ / +GROUP ! CC3 CG6--CG5 +ATOM CG1 CG314 0.29 ! \ +ATOM HG1 HGA1 0.09 ! O24 CC2 +ATOM NG2 NG3P2 -0.40 ! || / +ATOM HG21 HGP2 0.32 ! H Me21 C22 C24 CC1 +ATOM HG22 HGP2 0.32 ! | \ / \ / \ / \ +ATOM CG3 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2 +ATOM HG31 HGA2 0.09 ! / \ | / || +ATOM HG32 HGA2 0.09 ! C11 C13---C17 OA1 +GROUP ! Me19 | | | +ATOM CG4 CG321 -0.18 ! C1 | C9 C14 C16 +ATOM HG41 HGA2 0.09 ! / \|/ \ / \ / +ATOM HG42 HGA2 0.09 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM CG5 CG321 -0.18 ! C3 C5 C7 +ATOM HG51 HGA2 0.09 ! / \ / \ / \ +ATOM HG52 HGA2 0.09 ! HO C4 C6 OH +GROUP +ATOM CG6 CG321 -0.18 ! 2MPR (01OH07(R)D) +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 NG2 +BOND NG2 HG21 NG2 HG22 NG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 + +IC OG CG NT CGT 1.2249 120.85 2.25 124.27 1.4568 +IC CG NT CGT HGT1 1.3396 124.27 30.47 110.37 1.1163 +IC HGT1 NT *CGT HGT2 1.1163 110.37 -116.64 108.59 1.1139 +IC HGT1 NT *CGT CG1 1.1163 110.37 122.29 114.28 1.5472 +IC NT CGT CG1 HG1 1.4568 114.28 59.06 109.88 1.1157 +IC HG1 CGT *CG1 NG2 1.1157 109.88 -114.17 109.66 1.4973 +IC HG1 CGT *CG1 CG6 1.1157 109.88 124.35 113.41 1.5401 +IC CGT CG1 NG2 CG3 1.5472 109.66 -178.06 116.32 1.5005 +IC CG3 CG1 *NG2 HG21 1.5005 116.32 127.76 109.81 1.0015 +IC CG3 CG1 *NG2 HG22 1.5005 116.32 -119.58 107.88 1.0283 +IC CG1 NG2 CG3 CG4 1.4973 116.32 55.95 110.16 1.5319 +IC CG4 NG2 *CG3 HG31 1.5319 110.16 123.18 105.12 1.1032 +IC CG4 NG2 *CG3 HG32 1.5319 110.16 -121.78 104.60 1.1046 +IC NG2 CG3 CG4 CG5 1.5005 110.16 -54.81 110.24 1.5379 +IC CG5 CG3 *CG4 HG41 1.5379 110.24 120.63 109.71 1.1131 +IC CG5 CG3 *CG4 HG42 1.5379 110.24 -121.15 109.61 1.1124 +IC CG3 CG4 CG5 CG6 1.5319 110.24 56.12 110.68 1.5379 +IC CG6 CG4 *CG5 HG51 1.5379 110.68 121.42 109.84 1.1137 +IC CG6 CG4 *CG5 HG52 1.5379 110.68 -120.66 109.46 1.1142 +IC CG5 CG1 *CG6 HG61 1.5379 112.67 -121.48 109.11 1.1130 +IC CG5 CG1 *CG6 HG62 1.5379 112.67 121.55 108.86 1.1125 + + + +!End of Pablo's compounds +!Start of Rana's and Swan's compounds + +RESI 2AMP 0.00 ! C7H8N2O 2-acetamide pyridine, cacha +! Made in order to build Polli's compounds (Rana & Swan) +GROUP +ATOM NZ NG2R60 -0.600 +GROUP +ATOM CE1 CG2R64 0.600 ! O NZ---CE2 +GROUP ! || // \\ +ATOM CD1 CG2R61 -0.115 ! CM--C--NE--CE1 CD2 +ATOM HD1 HGR61 0.115 ! | \ ___ / +GROUP ! HE CD1---CG +ATOM CE2 CG2R61 0.180 +ATOM HE2 HGR62 0.120 ! 2AMP +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 +GROUP +ATOM NE NG2S1 -0.620 +ATOM HE HGP1 0.320 +ATOM C CG2O1 0.550 +ATOM O OG2D1 -0.550 +ATOM CM CG331 -0.27 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 + +BOND CG HG CG CD1 CD1 HD1 CD1 CE1 CE1 NZ +BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CG +BOND CE1 NE NE HE NE C C O +BOND C CM CM HM1 CM HM2 CM HM3 +IMPR C CM NE O +IMPR CE1 CD1 NZ NE + +IC CG CD1 CE1 NZ 1.4062 118.77 0.00 121.31 1.3330 +IC CD1 CE1 NZ CE2 1.4051 121.31 0.00 120.60 1.3284 +IC CE1 NZ CE2 CD2 1.3330 120.60 0.00 122.45 1.4013 +IC CD1 CD2 *CG HG 1.4062 118.83 -180.00 120.71 1.0807 +IC CE1 CG *CD1 HD1 1.4051 118.77 180.00 119.96 1.0752 +IC CE2 CG *CD2 HD2 1.4013 118.04 -180.00 121.24 1.0783 +IC NZ CD1 *CE1 NE 1.3330 121.31 -180.00 127.83 1.3987 +IC NZ CD2 *CE2 HE2 1.3284 122.45 -180.00 122.15 1.0814 +IC CD1 CE1 NE C 1.4051 127.83 0.00 128.89 1.3256 +IC C CE1 *NE HE 1.3256 128.89 180.00 109.18 0.9866 +IC CE1 NE C CM 1.3987 128.89 180.00 115.52 1.4775 +IC CM NE *C O 1.4775 115.52 -180.00 123.87 1.2197 +IC O C CM HM1 1.2197 120.61 119.56 110.14 1.1102 +IC O C CM HM2 1.2197 120.61 0.00 109.25 1.1117 +IC O C CM HM3 1.2197 120.61 -119.56 110.14 1.1102 + +RESI 3AMP 0.00 ! C7H8N2O 3-acetamide pyridine, cacha +! Made in order to build Polli's compounds (Rana & Swan) +! Taken from Acetamide and 4-Amino pyridine +GROUP +ATOM NZ NG2R60 -0.600 +GROUP +ATOM CE1 CG2R61 0.180 +ATOM HE1 HGR62 0.120 ! O CE1--NZ +GROUP ! || // \\ +ATOM CE2 CG2R61 0.180 ! CM--C--ND--CD1 CE2 +ATOM HE2 HGR62 0.120 ! | \ ___ / +GROUP ! HD CG---CD2 +ATOM CD1 CG2R61 0.300 +GROUP ! 3AMP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 +GROUP +ATOM ND NG2S1 -0.620 +ATOM HD HGP1 0.320 +ATOM C CG2O1 0.550 +ATOM O OG2D1 -0.550 +ATOM CM CG331 -0.27 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 + +BOND CG HG CG CD1 CD1 CE1 CE1 HE1 CE1 NZ +BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CG +BOND CD1 ND ND HD ND C C O +BOND C CM CM HM1 CM HM2 CM HM3 +IMPR C CM ND O + +IC CG CD1 CE1 NZ 1.4078 116.24 0.00 123.96 1.3381 +IC CD1 CE1 NZ CE2 1.4129 123.96 0.00 118.93 1.3292 +IC CE1 NZ CE2 CD2 1.3381 118.93 0.00 122.82 1.4035 +IC CD1 CD2 *CG HG 1.4078 120.04 -180.00 120.23 1.0783 +IC CE1 CG *CD1 ND 1.4129 116.24 -180.00 116.49 1.4213 +IC CE2 CG *CD2 HD2 1.4035 118.00 180.00 121.42 1.0782 +IC NZ CD1 *CE1 HE1 1.3381 123.96 180.00 121.22 1.0791 +IC NZ CD2 *CE2 HE2 1.3292 122.82 -180.00 122.14 1.0813 +IC CE1 CD1 ND C 1.4129 127.27 0.00 126.90 1.3351 +IC C CD1 *ND HD 1.3351 126.90 -180.00 115.12 0.9890 +IC CD1 ND C CM 1.4213 126.90 -180.00 115.67 1.4776 +IC CM ND *C O 1.4776 115.67 180.00 123.60 1.2198 +IC O C CM HM1 1.2198 120.73 119.43 110.22 1.1101 +IC O C CM HM2 1.2198 120.73 0.00 109.14 1.1120 +IC O C CM HM3 1.2198 120.73 -119.43 110.22 1.1101 + +RESI 2AMF 0.00 ! C8H9NO2 2-acetamide phenol, cacha +! Made in order to build Polli's compounds (Rana & Swan) + +GROUP +ATOM CM CG331 -0.27 ! O CD2--CE2 +ATOM HM1 HGA3 0.09 ! || // \\ +ATOM HM2 HGA3 0.09 ! CM--C--N---CZ CP +ATOM HM3 HGA3 0.09 ! | \ ___ / +GROUP ! H CD1---CE2 +ATOM C CG2O1 0.52 ! | +ATOM O OG2D1 -0.52 ! OH(D) +GROUP +ATOM N NG2S1 -0.47 ! 2AMF +ATOM H HGP1 0.33 +ATOM CZ CG2R61 0.14 +GROUP +ATOM CD1 CG2R61 0.11 +ATOM OD OG311 -0.53 +ATOM HOD HGP1 0.42 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 + +BOND CM HM1 CM HM2 CM HM3 CM C +BOND C O C N N H N CZ +BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP +BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +IMPR C CM N O + +IC N C CM HM1 1.3407 115.20 180.00 109.20 1.1118 +IC HM1 C *CM HM2 1.1118 109.20 119.48 110.20 1.1102 +IC HM1 C *CM HM3 1.1118 109.20 -119.48 110.20 1.1102 +IC N CM *C O 1.3407 115.20 -180.00 119.94 1.2226 +IC CM C N CZ 1.4807 115.20 -180.00 130.65 1.4232 +IC CZ C *N H 1.4232 130.65 180.00 118.72 0.9928 +IC C N CZ CD1 1.3407 130.65 180.00 115.77 1.4149 +IC CD1 N *CZ CD2 1.4149 115.77 -180.00 125.20 1.4017 +IC N CZ CD1 CE1 1.4232 115.77 -180.00 120.37 1.4002 +IC CE1 CZ *CD1 OD 1.4002 120.37 180.00 120.75 1.4188 +IC CZ CD1 OD HOD 1.4149 120.75 -180.00 107.60 0.9602 +IC CZ CD1 CE1 CP 1.4149 120.37 0.00 120.00 1.4013 +IC CP CD1 *CE1 HE1 1.4013 120.00 180.00 120.56 1.0796 +IC CD1 CE1 CP CE2 1.4002 120.00 0.00 119.97 1.3995 +IC CE2 CE1 *CP HP 1.3995 119.97 180.00 120.14 1.0810 +IC CD2 CP *CE2 HE2 1.4022 120.11 180.00 120.11 1.0811 +IC CE2 CZ *CD2 HD2 1.4022 120.52 180.00 120.79 1.0784 +IC HM1 C *CM HM2 1.1118 109.20 119.48 110.20 1.1102 +IC HM1 C *CM HM3 1.1118 109.20 -119.48 110.20 1.1102 +IC HM1 CM C N 1.1118 109.20 180.00 115.20 1.3407 +IC N CM *C O 1.3407 115.20 -180.00 119.94 1.2226 +IC CM C N CZ 1.4807 115.20 -180.00 130.65 1.4232 +IC CZ C *N H 1.4232 130.65 180.00 118.72 0.9928 +IC C N CZ CD1 1.3407 130.65 180.00 115.77 1.4149 +IC CD1 N *CZ CD2 1.4149 115.77 -180.00 125.20 1.4017 +IC N CZ CD1 CE1 1.4232 115.77 -180.00 120.37 1.4002 +IC CE1 CZ *CD1 OD 1.4002 120.37 180.00 120.75 1.4188 +IC CZ CD1 OD HOD 1.4149 120.75 -180.00 107.60 0.9602 +IC CZ CD1 CE1 CP 1.4149 120.37 0.00 120.00 1.4013 +IC CP CD1 *CE1 HE1 1.4013 120.00 180.00 120.56 1.0796 +IC CD1 CE1 CP CE2 1.4002 120.00 0.00 119.97 1.3995 +IC CE2 CE1 *CP HP 1.3995 119.97 180.00 120.14 1.0810 +IC CD2 CP *CE2 HE2 1.4022 120.11 180.00 120.11 1.0811 +IC CE2 CZ *CD2 HD2 1.4022 120.52 180.00 120.79 1.0784 + + + +PRES 2APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-2-Amino Pyridine GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 ! CJ1--CK1 +ATOM HC3B HGA2 0.09 ! // \\ +GROUP ! OA1 CY CJ +ATOM CG CG2O1 0.52 ! | / \ __ / +ATOM OG OG2D1 -0.52 ! O24 CA--OA2---CB CJ2--CK2 +GROUP ! || | +ATOM NG NG2S1 -0.47 ! OH Me21 C22 C24 CC1 CC3 NG NZ---CE2 +ATOM HG HGP1 0.33 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM CZ CG2R64 0.44 ! C12 Me18 C20 C23 NH CC2 CG CZ CP +GROUP ! / \ | / || \ __ / +ATOM CD1 CG2R61 -0.115 ! C11 C13---C17 OG CD1--CE1 +ATOM HD1 HGR61 0.115 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CE1 CG2R61 -0.115 ! / \|/ \ / \ / +ATOM HE1 HGR61 0.115 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM NZ NG2R60 -0.600 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CE2 CG2R61 0.180 ! HO C4 C6 OH +ATOM HE2 HGR62 0.120 +GROUP ! 2APP +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CG OG CG NG NG HG NG CZ +BOND CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 NG OG +IMPR CZ CD1 NZ NG + +IC CC1 CA OA2 CB 1.5262 109.01 178.05 116.10 1.4465 +IC HB1 CB OA2 CA 1.1154 110.02 65.56 116.10 1.3439 +IC HB2 CB OA2 CA 1.1163 110.83 -53.21 116.10 1.3439 +IC CY CB OA2 CA 1.5059 113.59 -172.68 116.10 1.3439 +IC CJ2 CY CB OA2 1.4053 121.33 -117.38 113.59 1.4465 +IC CJ1 CY CB OA2 1.4046 119.17 62.26 113.59 1.4465 +IC CJ1 CJ2 *CY CB 1.4046 119.50 179.63 121.33 1.5059 +IC CJ2 CY CB HB1 1.4053 121.33 5.26 108.43 1.1154 +IC CJ2 CY CB HB2 1.4053 121.33 120.54 106.20 1.1163 +IC CB CY CJ1 CK1 1.5059 119.17 180.00 120.30 1.4013 +IC CB CY CJ2 CK2 1.5059 121.33 -179.83 120.18 1.4021 +IC CY CJ1 CK1 CQ 1.4046 120.30 -0.04 119.97 1.4011 +IC CJ1 CK1 CQ CK2 1.4013 119.97 0.26 120.01 1.4014 +IC CK1 CQ CK2 CJ2 1.4011 120.01 -0.08 120.03 1.4021 +IC CK1 CY *CJ1 HJ1 1.4013 120.30 -179.72 119.65 1.0800 +IC CK2 CY *CJ2 HJ2 1.4021 120.18 179.57 120.00 1.0798 +IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0806 +IC CQ CJ2 *CK2 HK2 1.4014 120.03 179.68 120.00 1.0809 +IC CK1 CK2 *CQ HQ 1.4011 120.01 179.51 120.01 1.0810 +IC CC2 CC3 CG NG 1.5506 112.89 -51.60 116.27 1.3339 +IC NG CC3 *CG OG 1.3339 116.27 -171.32 119.51 1.2231 +IC CG CZ *NG HG 1.3339 129.72 179.61 108.48 0.9872 +IC CC3 CG NG CZ 1.4983 116.27 -177.09 129.72 1.4019 +IC CG NG CZ CD1 1.3339 129.72 -1.35 127.25 1.4046 +IC NG CZ CD1 CE1 1.4019 127.25 -179.67 118.62 1.4059 +IC CZ CD1 CE1 CP 1.4046 118.62 0.11 118.91 1.4033 +IC CD1 CE1 CP CE2 1.4059 118.91 0.05 118.00 1.4015 +IC CE1 CP CE2 NZ 1.4033 118.00 0.00 122.46 1.3291 +IC CZ CE1 *CD1 HD1 1.4046 118.62 -179.85 120.00 1.0758 +IC CD1 CP *CE1 HE1 1.4059 118.91 -179.93 120.66 1.0804 +IC CE1 CE2 *CP HP 1.4033 118.00 -179.93 120.73 1.0781 +IC CP NZ *CE2 HE2 1.4015 122.46 -179.90 115.36 1.0811 + + +PRES 3APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-3-Amino Pyridine GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! CJ1--CK1 +ATOM HC3A HGA2 0.09 ! // \\ +ATOM HC3B HGA2 0.09 ! OA1 CY CJ +GROUP ! | / \ __ / +ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 +ATOM OG OG2D1 -0.52 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OG CD1--CE1 +ATOM CD1 CG2R61 -0.115 ! Me19 | | | +ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15 +ATOM HE1 HGR61 0.115 ! | | | +GROUP ! C3 C5 C7 +ATOM CP CG2R61 0.180 ! / \ / \ / \ +ATOM HP HGR62 0.120 ! HO C4 C6 OH +GROUP +ATOM NZ NG2R60 -0.600 ! 3APP +GROUP +ATOM CD2 CG2R61 0.180 +ATOM HD2 HGR62 0.120 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 NG OG + +IC CC1 CA OA2 CB 1.5266 108.91 178.06 116.23 1.4463 +IC HC1 CC1 CA OA2 1.1142 106.59 -130.75 108.91 1.3434 +IC HB1 CB OA2 CA 1.1155 110.00 65.28 116.23 1.3434 +IC HB2 CB OA2 CA 1.1162 110.85 -53.55 116.23 1.3434 +IC CY CB OA2 CA 1.5060 113.54 -173.02 116.23 1.3434 +IC CJ2 CY CB OA2 1.4052 121.32 -119.04 113.54 1.4463 +IC CJ1 CY CB OA2 1.4048 119.18 60.58 113.54 1.4463 +IC CJ1 CJ2 *CY CB 1.4048 119.50 179.62 121.32 1.5060 +IC CJ2 CY CB HB1 1.4052 121.32 3.54 108.43 1.1155 +IC CJ2 CY CB HB2 1.4052 121.32 118.88 106.21 1.1162 +IC CB CY CJ1 CK1 1.5060 119.18 -179.91 120.31 1.4013 +IC CB CY CJ2 CK2 1.5060 121.32 -179.85 120.18 1.4020 +IC CY CJ1 CK1 CQ 1.4048 120.31 -0.14 119.96 1.4010 +IC CJ1 CK1 CQ CK2 1.4013 119.96 0.31 120.01 1.4014 +IC CK1 CQ CK2 CJ2 1.4010 120.01 -0.07 120.03 1.4020 +IC CK1 CY *CJ1 HJ1 1.4013 120.31 -179.69 119.67 1.0799 +IC CK2 CY *CJ2 HJ2 1.4020 120.18 179.59 120.02 1.0799 +IC CQ CJ1 *CK1 HK1 1.4010 119.96 -179.53 120.06 1.0806 +IC CQ CJ2 *CK2 HK2 1.4014 120.03 179.71 119.99 1.0809 +IC CK1 CK2 *CQ HQ 1.4010 120.01 179.51 120.00 1.0810 +IC CC2 CC3 CG NG 1.5518 114.60 -1.21 117.28 1.3433 +IC CG CZ *NG HG 1.3433 128.03 179.74 114.63 0.9895 +IC NG CC3 *CG OG 1.3433 117.28 179.83 119.35 1.2229 +IC CC3 CG NG CZ 1.5020 117.28 -180.00 128.03 1.4225 +IC CG NG CZ CD2 1.3433 128.03 0.97 126.45 1.4111 +IC NG CZ CD2 NZ 1.4225 126.45 -179.92 123.66 1.3358 +IC CZ CD2 NZ CP 1.4111 123.66 0.08 119.08 1.3292 +IC CD2 NZ CP CE1 1.3358 119.08 0.01 122.82 1.4031 +IC NZ CP CE1 CD1 1.3292 122.82 -0.03 118.00 1.4059 +IC CZ NZ *CD2 HD2 1.4111 123.66 179.94 114.79 1.0796 +IC CZ CE1 *CD1 HD1 1.4072 119.79 179.97 120.05 1.0788 +IC NZ CE1 *CP HP 1.3292 122.82 -179.97 122.13 1.0811 +IC CP CD1 *CE1 HE1 1.4031 118.00 -179.98 121.40 1.0780 + + +PRES 4APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-4-Amino Pyridine GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! CJ1--CK1 +ATOM HC3A HGA2 0.09 ! // \\ +ATOM HC3B HGA2 0.09 ! OA1 CY CJ +GROUP ! | / \ __ / +ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 +ATOM OG OG2D1 -0.52 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 +ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ NZ +ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OG CD1--CE1 +ATOM CD1 CG2R61 -0.115 ! Me19 | | | +ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CE1 CG2R61 0.180 ! C2 C10 C8 C15 +ATOM HE1 HGR62 0.120 ! | | | +GROUP ! C3 C5 C7 +ATOM NZ NG2R60 -0.600 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM CE2 CG2R61 0.180 +ATOM HE2 HGR62 0.120 ! 4APP +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 NZ +BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 NG OG + +IC CC1 CA OA2 CB 1.5239 109.11 -178.78 115.31 1.4471 +IC HC1 CC1 CA OA2 1.1142 106.36 -134.92 109.11 1.3428 +IC HB1 CB OA2 CA 1.1164 110.53 59.14 115.31 1.3428 +IC HB2 CB OA2 CA 1.1163 110.59 -59.32 115.31 1.3428 +IC CY CB OA2 CA 1.5039 113.58 179.91 115.31 1.3428 +IC CJ2 CY CB OA2 1.4046 120.24 -90.36 113.58 1.4471 +IC CJ1 CY CB OA2 1.4046 120.15 88.42 113.58 1.4471 +IC CJ1 CJ2 *CY CB 1.4046 119.59 178.79 120.24 1.5039 +IC CJ2 CY CB HB1 1.4046 120.24 32.16 107.39 1.1164 +IC CJ2 CY CB HB2 1.4046 120.24 147.07 107.36 1.1163 +IC CB CY CJ1 CK1 1.5039 120.15 -179.79 120.20 1.4015 +IC CB CY CJ2 CK2 1.5039 120.24 179.88 120.19 1.4014 +IC CY CJ1 CK1 CQ 1.4046 120.20 0.22 119.97 1.4011 +IC CJ1 CK1 CQ CK2 1.4015 119.97 0.48 120.05 1.4013 +IC CK1 CQ CK2 CJ2 1.4011 120.05 -0.39 119.98 1.4014 +IC CK1 CY *CJ1 HJ1 1.4015 120.20 -179.58 119.84 1.0799 +IC CK2 CY *CJ2 HJ2 1.4014 120.19 179.62 119.87 1.0801 +IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0807 +IC CQ CJ2 *CK2 HK2 1.4013 119.98 179.84 119.99 1.0807 +IC CK1 CK2 *CQ HQ 1.4011 120.05 -179.99 119.97 1.0807 +IC CC2 CC3 CG NG 1.5519 114.52 13.37 116.90 1.3446 +IC CG CZ *NG HG 1.3446 129.26 179.52 114.04 0.9891 +IC NG CC3 *CG OG 1.3446 116.90 179.10 119.13 1.2233 +IC CC3 CG NG CZ 1.5018 116.90 -179.26 129.26 1.4198 +IC CG NG CZ CD1 1.3446 129.26 13.81 125.21 1.4032 +IC NG CZ CD1 CE1 1.4198 125.21 -179.01 118.21 1.4006 +IC CZ CD1 CE1 NZ 1.4032 118.21 0.20 122.53 1.3294 +IC CD1 CE1 NZ CE2 1.4006 122.53 0.20 119.84 1.3282 +IC CE1 NZ CE2 CD2 1.3294 119.84 -0.22 122.41 1.4002 +IC CE1 CZ *CD1 HD1 1.4006 118.21 -179.44 122.09 1.0759 +IC CE2 CZ *CD2 HD2 1.4002 118.32 -179.68 121.19 1.0764 +IC NZ CD1 *CE1 HE1 1.3294 122.53 180.00 122.17 1.0810 +IC NZ CD2 *CE2 HE2 1.3282 122.41 -179.87 122.39 1.0812 + + +PRES 2APD 0.00 ! C7H7N2O Gamma-2-Amino Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CM3 NG NZ---CE2 +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CGP CZ CP +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OGP CD1--CE1 +ATOM CZ CG2R64 0.44 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM NZ NG2R60 -0.600 ! / \|/ \ / \ / +GROUP ! C2 C10 C8 C15 +ATOM CE2 CG2R61 0.180 ! | | | +ATOM HE2 HGR62 0.120 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 -0.115 ! HO C4 C6 OH +ATOM HP HGR61 0.115 +GROUP ! 2APD +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR62 0.115 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG +IMPR CZ CD1 NZ NG + +IC CC2 CC3 CG NG 1.5492 112.40 -59.01 115.58 1.3349 +IC CG CZ *NG HG 1.3349 129.91 179.75 110.72 0.9908 +IC NG CC3 *CG OG 1.3349 115.58 -178.53 120.70 1.2263 +IC CC3 CG NG CZ 1.4933 115.58 179.53 129.91 1.4027 +IC CG NG CZ CD1 1.3349 129.91 -0.74 126.80 1.4060 +IC NG CZ CD1 CE1 1.4027 126.80 -179.83 118.92 1.4057 +IC CZ CD1 CE1 CP 1.4060 118.92 0.05 118.91 1.4029 +IC CD1 CE1 CP CE2 1.4057 118.91 0.03 117.98 1.4010 +IC CE1 CP CE2 NZ 1.4029 117.98 0.00 122.23 1.3271 +IC CZ CE1 *CD1 HD1 1.4060 118.92 -179.87 119.87 1.0753 +IC CD1 CP *CE1 HE1 1.4057 118.91 -179.95 120.76 1.0796 +IC CE1 CE2 *CP HP 1.4029 117.98 -179.95 120.75 1.0774 +IC CP NZ *CE2 HE2 1.4010 122.23 -179.94 115.28 1.0808 + + +PRES 3APD 0.00 ! C7H7N2O Gamma-3-Amino Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CM3 NG CD2---NZ +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CGP CZ CP +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OGP CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ / +ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM NZ NG2R60 -0.600 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 0.180 ! HO C4 C6 OH +ATOM HP HGR62 0.120 +GROUP ! 3APD +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR62 0.115 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5535 114.91 -48.02 117.54 1.3422 +IC CG CZ *NG HG 1.3422 128.46 -179.57 113.64 1.0156 +IC NG CC3 *CG OG 1.3422 117.54 -179.06 119.46 1.2281 +IC CC3 CG NG CZ 1.5030 117.54 -179.13 128.46 1.4197 +IC CG NG CZ CD2 1.3422 128.46 -3.17 126.55 1.4108 +IC NG CZ CD2 NZ 1.4197 126.55 179.85 124.13 1.3390 +IC CZ CD2 NZ CP 1.4108 124.13 -0.43 118.24 1.3305 +IC CD2 NZ CP CE1 1.3390 118.24 0.10 123.37 1.4034 +IC NZ CP CE1 CD1 1.3305 123.37 0.07 117.85 1.4044 +IC CZ NZ *CD2 HD2 1.4108 124.13 -179.72 114.91 1.0790 +IC CZ CE1 *CD1 HD1 1.4056 119.87 -179.90 120.63 1.0809 +IC NZ CE1 *CP HP 1.3305 123.37 179.97 121.76 1.0804 +IC CP CD1 *CE1 HE1 1.4034 117.85 179.97 121.01 1.0770 + + +PRES 4APD 0.00 ! C7H7N2O Gamma-4-Amino Pyridine GA CDCA Amide (alpha-deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CD1 CG2R61 -0.115 ! / \|/ \ / \ / +ATOM HD1 HGR61 0.115 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM CE1 CG2R61 0.180 ! C3 C5 C7 +ATOM HE1 HGR62 0.120 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM NZ NG2R60 -0.600 +GROUP ! 4APD +ATOM CE2 CG2R61 0.180 +ATOM HE2 HGR62 0.120 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 NZ +BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5535 114.98 -47.60 117.27 1.3441 +IC CG CZ *NG HG 1.3441 129.78 -179.11 112.90 1.0148 +IC NG CC3 *CG OG 1.3441 117.27 -178.79 119.11 1.2283 +IC CC3 CG NG CZ 1.5032 117.27 -179.47 129.78 1.4177 +IC CG NG CZ CD1 1.3441 129.78 -75.00 125.48 1.4027 +IC NG CZ CD1 CE1 1.4177 125.48 178.96 118.11 1.4012 +IC CZ CD1 CE1 NZ 1.4027 118.11 -0.21 123.10 1.3307 +IC CD1 CE1 NZ CE2 1.4012 123.10 -0.04 118.95 1.3315 +IC CE1 NZ CE2 CD2 1.3307 118.95 -0.04 122.87 1.3990 +IC CE1 CZ *CD1 HD1 1.4012 118.11 179.50 121.85 1.0751 +IC CE2 CZ *CD2 HD2 1.3990 118.37 179.96 120.58 1.0785 +IC NZ CD1 *CE1 HE1 1.3307 123.10 -179.94 121.79 1.0804 +IC NZ CD2 *CE2 HE2 1.3315 122.87 179.77 121.77 1.0804 + +PRES 2AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-2-Amino Phenol GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! CJ1--CK1 +ATOM HC3A HGA2 0.09 ! // \\ +ATOM HC3B HGA2 0.09 ! OA1 CY CJ +GROUP ! | / \ __ / +ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 +ATOM OG OG2D1 -0.52 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 +ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OG CD1--CE1 +ATOM CD1 CG2R61 0.11 ! Me19 | | | | +ATOM OD OG311 -0.53 ! C1 | C9 C14 C16 OH(D) +ATOM HOD HGP1 0.42 ! / \|/ \ / \ / +GROUP ! C2 C10 C8 C15 +ATOM CE1 CG2R61 -0.115 ! | | | +ATOM HE1 HGR61 0.115 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 -0.115 ! HO C4 C6 OH +ATOM HP HGR61 0.115 +GROUP ! 2AFP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP +BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 NG OG + +IC CC1 CA OA2 CB 1.5213 109.18 176.21 116.81 1.4508 +IC HC1 CC1 CA OA2 1.1144 106.26 -147.37 109.18 1.3426 +IC HB1 CB OA2 CA 1.1133 108.22 148.39 116.81 1.3426 +IC HB2 CB OA2 CA 1.1175 112.74 32.40 116.81 1.3426 +IC CY CB OA2 CA 1.5072 114.91 -92.05 116.81 1.3426 +IC CJ2 CY CB OA2 1.4049 120.41 -89.66 114.91 1.4508 +IC CJ1 CY CB OA2 1.4040 119.97 89.00 114.91 1.4508 +IC CJ1 CJ2 *CY CB 1.4040 119.61 178.67 120.41 1.5072 +IC CJ2 CY CB HB1 1.4049 120.41 30.54 107.06 1.1133 +IC CJ2 CY CB HB2 1.4049 120.41 143.47 108.08 1.1175 +IC CB CY CJ1 CK1 1.5072 119.97 -179.11 120.21 1.4011 +IC CB CY CJ2 CK2 1.5072 120.41 179.16 120.17 1.4015 +IC CY CJ1 CK1 CQ 1.4040 120.21 0.12 119.97 1.4012 +IC CJ1 CK1 CQ CK2 1.4011 119.97 0.14 120.06 1.4013 +IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.07 119.97 1.4015 +IC CK1 CY *CJ1 HJ1 1.4011 120.21 179.64 119.77 1.0808 +IC CK2 CY *CJ2 HJ2 1.4015 120.17 179.97 119.92 1.0795 +IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.91 119.96 1.0806 +IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.99 120.08 1.0805 +IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.91 120.01 1.0806 +IC CC2 CC3 CG NG 1.5538 115.11 -15.46 117.38 1.3413 +IC CG CZ *NG HG 1.3413 130.29 178.93 113.17 0.9900 +IC HG NG CG OG 0.9900 116.53 176.72 123.61 1.2237 +IC CC3 CG NG CZ 1.5004 117.38 175.23 130.29 1.4278 +IC CG NG CZ CD1 1.3413 130.29 -22.14 127.51 1.4180 +IC NG CZ CD1 OD 1.4278 127.51 -0.04 124.65 1.4137 +IC CZ CD1 OD HOD 1.4180 124.65 20.40 106.30 0.9750 +IC NG CZ CD1 CE1 1.4278 127.51 -178.75 119.88 1.4002 +IC CZ CD1 CE1 CP 1.4180 119.88 -0.93 120.65 1.3996 +IC CD1 CE1 CP CE2 1.4002 120.65 0.22 119.87 1.3982 +IC CE1 CP CE2 CD2 1.3996 119.87 0.26 119.87 1.3997 +IC CD1 CD2 *CP HP 2.4326 60.10 179.91 150.25 1.0810 +IC CE2 CZ *CD2 HD2 1.3997 120.98 -179.92 119.69 1.0796 +IC CP CD1 *CE1 HE1 1.3996 120.65 -179.71 119.51 1.0809 +IC CP CD2 *CE2 HE2 1.3982 119.87 -179.89 120.17 1.0811 + +PRES 3AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-3-Amino Phenol GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! CJ1--CK1 +ATOM HC3A HGA2 0.09 ! // \\ +ATOM HC3B HGA2 0.09 ! OA1 CY CJ +GROUP ! | / \ __ / +ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 +ATOM OG OG2D1 -0.52 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 +ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OG CD1--CE1 +ATOM CD1 CG2R61 -0.115 ! Me19 | | | | +ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 OH(E) +GROUP ! / \|/ \ / \ / +ATOM CE1 CG2R61 0.11 ! C2 C10 C8 C15 +ATOM OE OG311 -0.53 ! | | | +ATOM HOE HGP1 0.42 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 -0.115 ! HO C4 C6 OH +ATOM HP HGR61 0.115 +GROUP ! 3AFP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 OE OE HOE CE1 CP +BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 NG OG + +IC CC1 CA OA2 CB 1.5213 109.19 176.53 116.82 1.4508 +IC HC1 CC1 CA OA2 1.1144 106.19 -147.97 109.19 1.3424 +IC HB1 CB OA2 CA 1.1133 108.20 148.28 116.82 1.3424 +IC HB2 CB OA2 CA 1.1175 112.72 32.34 116.82 1.3424 +IC CY CB OA2 CA 1.5073 114.94 -92.14 116.82 1.3424 +IC CJ2 CY CB OA2 1.4049 120.41 -89.70 114.94 1.4508 +IC CJ1 CY CB OA2 1.4040 119.97 89.00 114.94 1.4508 +IC CJ1 CJ2 *CY CB 1.4040 119.61 178.70 120.41 1.5073 +IC CJ2 CY CB HB1 1.4049 120.41 30.50 107.07 1.1133 +IC CJ2 CY CB HB2 1.4049 120.41 143.43 108.09 1.1175 +IC CB CY CJ1 CK1 1.5073 119.97 -179.14 120.22 1.4011 +IC CB CY CJ2 CK2 1.5073 120.41 179.20 120.17 1.4015 +IC CY CJ1 CK1 CQ 1.4040 120.22 0.11 119.97 1.4012 +IC CJ1 CK1 CQ CK2 1.4011 119.97 0.14 120.06 1.4013 +IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.08 119.97 1.4015 +IC CK1 CY *CJ1 HJ1 1.4011 120.22 179.64 119.75 1.0808 +IC CK2 CY *CJ2 HJ2 1.4015 120.17 179.98 119.90 1.0795 +IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.91 119.95 1.0806 +IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.99 120.07 1.0805 +IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.90 120.01 1.0806 +IC CC2 CC3 CG NG 1.5550 116.14 -6.99 117.40 1.3442 +IC CG CZ *NG HG 1.3442 129.55 175.98 113.63 0.9888 +IC HG NG CG OG 0.9888 116.71 177.69 124.09 1.2224 +IC CC3 CG NG CZ 1.5026 117.40 171.67 129.55 1.4221 +IC CG NG CZ CD1 1.3442 129.55 8.58 125.65 1.4019 +IC NG CZ CD1 CE1 1.4221 125.65 -176.91 120.47 1.3983 +IC CZ CD1 CE1 OE 1.4019 120.47 -179.93 119.61 1.4070 +IC CD1 CE1 OE HOE 1.3983 119.61 173.29 107.72 0.9583 +IC CZ CD1 CE1 CP 1.4019 120.47 0.29 120.28 1.3988 +IC CD1 CE1 CP CE2 1.3983 120.28 0.19 119.83 1.4012 +IC CE1 CP CE2 CD2 1.3988 119.83 -0.22 119.70 1.4012 +IC CD1 CD2 *CP HP 2.4258 59.83 -179.40 149.86 1.0795 +IC CE1 CZ *CD1 HD1 1.3983 120.47 -179.99 121.26 1.0774 +IC CE2 CZ *CD2 HD2 1.4012 120.77 -179.35 119.71 1.0794 +IC CP CD2 *CE2 HE2 1.4012 119.70 -179.76 120.15 1.0810 + + +PRES 4AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-4-Amino Phenol GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! CJ1--CK1 +ATOM HC3A HGA2 0.09 ! // \\ +ATOM HC3B HGA2 0.09 ! OA1 CY CJ +GROUP ! | / \ __ / +ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 +ATOM OG OG2D1 -0.52 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 +ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--OH(P) +ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OG CD1--CE1 +ATOM CD1 CG2R61 -0.115 ! Me19 | | | +ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15 +ATOM HE1 HGR61 0.115 ! | | | +GROUP ! C3 C5 C7 +ATOM CE2 CG2R61 -0.115 ! / \ / \ / \ +ATOM HE2 HGR61 0.115 ! HO C4 C6 OH +GROUP +ATOM CD2 CG2R61 -0.115 ! 4AFP +ATOM HD2 HGR61 0.115 +GROUP +ATOM CP CG2R61 0.11 +ATOM OP OG311 -0.53 +ATOM HOP HGP1 0.42 +GROUP +ATOM CC1 CG311 0.17 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.90 +ATOM OA1 OG2D1 -0.63 +ATOM OA2 OG302 -0.49 +ATOM CB CG321 -0.22 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +BOND CP OP OP HOP +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 NG OG + +IC CC1 CA OA2 CB 1.5236 109.09 -178.41 115.32 1.4470 +IC HC1 CC1 CA OA2 1.1142 106.35 -136.56 109.09 1.3425 +IC HB1 CB OA2 CA 1.1165 110.58 58.38 115.32 1.3425 +IC HB2 CB OA2 CA 1.1162 110.53 -60.09 115.32 1.3425 +IC CY CB OA2 CA 1.5038 113.57 178.93 115.32 1.3425 +IC CJ2 CY CB OA2 1.4045 120.04 -86.50 113.57 1.4470 +IC CJ1 CY CB OA2 1.4046 120.35 92.29 113.57 1.4470 +IC CJ1 CJ2 *CY CB 1.4046 119.60 178.79 120.04 1.5038 +IC CJ2 CY CB HB1 1.4045 120.04 35.94 107.19 1.1165 +IC CJ2 CY CB HB2 1.4045 120.04 150.86 107.55 1.1162 +IC CB CY CJ1 CK1 1.5038 120.35 -179.80 120.19 1.4015 +IC CB CY CJ2 CK2 1.5038 120.04 179.88 120.20 1.4014 +IC CY CJ1 CK1 CQ 1.4046 120.19 0.22 119.97 1.4011 +IC CJ1 CK1 CQ CK2 1.4015 119.97 0.49 120.06 1.4013 +IC CK1 CQ CK2 CJ2 1.4011 120.06 -0.40 119.97 1.4014 +IC CK1 CY *CJ1 HJ1 1.4015 120.19 -179.59 119.87 1.0799 +IC CK2 CY *CJ2 HJ2 1.4014 120.20 179.63 119.84 1.0802 +IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.64 120.03 1.0807 +IC CQ CJ2 *CK2 HK2 1.4013 119.97 179.84 119.99 1.0807 +IC CK1 CK2 *CQ HQ 1.4011 120.06 -179.97 119.97 1.0807 +IC CC2 CC3 CG NG 1.5522 114.66 9.31 116.85 1.3446 +IC CG CZ *NG HG 1.3446 129.70 -179.80 113.69 0.9886 +IC NG CC3 *CG OG 1.3446 116.85 179.97 118.95 1.2231 +IC CC3 CG NG CZ 1.5020 116.85 178.94 129.70 1.4209 +IC CG NG CZ CD1 1.3446 129.70 -12.00 125.34 1.4023 +IC NG CZ CD1 CE1 1.4209 125.34 179.30 120.44 1.4040 +IC CZ CD1 CE1 CP 1.4023 120.44 -0.30 120.10 1.3974 +IC CD1 CE1 CP OP 1.4040 120.10 -179.94 119.57 1.4076 +IC CE1 CP OP HOP 1.3974 119.57 179.31 107.83 0.9582 +IC CD1 CE1 CP CE2 1.4040 120.10 0.00 120.00 1.3995 +IC CE1 CP CE2 CD2 1.3974 120.00 0.08 119.77 1.4034 +IC CE1 CZ *CD1 HD1 1.4040 120.44 179.44 120.86 1.0783 +IC CE2 CZ *CD2 HD2 1.4034 120.68 179.81 119.68 1.0792 +IC CP CD1 *CE1 HE1 1.3974 120.10 -179.87 120.20 1.0802 +IC CP CD2 *CE2 HE2 1.3995 119.77 179.92 119.80 1.0794 + + +PRES 2AFD 0.00 ! C8H8NO2 Gamma-2-Amino Phenol GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 ! OA1 (-0.5) +GROUP ! | +ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5) +ATOM OG OG2D1 -0.52 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 +ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OG CD1--CE1 +ATOM CD1 CG2R61 0.11 ! Me19 | | | | +ATOM OD OG311 -0.53 ! C1 | C9 C14 C16 OH(D) +ATOM HOD HGP1 0.42 ! / \|/ \ / \ / +GROUP ! C2 C10 C8 C15 +ATOM CE1 CG2R61 -0.115 ! | | | +ATOM HE1 HGR61 0.115 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 -0.115 ! HO C4 C6 OH +ATOM HP HGR61 0.115 +GROUP ! 2AFD +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP +BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5527 114.79 -49.84 117.53 1.3436 +IC CG CZ *NG HG 1.3436 131.49 -179.00 112.13 1.0158 +IC HG NG CG OG 1.0158 116.38 178.36 123.50 1.2277 +IC CC3 CG NG CZ 1.5021 117.53 -179.31 131.49 1.4281 +IC CG NG CZ CD1 1.3436 131.49 -17.12 128.16 1.4178 +IC NG CZ CD1 OD 1.4281 128.16 -0.87 124.84 1.4130 +IC CZ CD1 OD HOD 1.4178 124.84 13.21 105.74 0.9771 +IC NG CZ CD1 CE1 1.4281 128.16 -180.00 120.02 1.4012 +IC CZ CD1 CE1 CP 1.4178 120.02 -0.79 120.69 1.3997 +IC CD1 CE1 CP CE2 1.4012 120.69 0.09 119.77 1.3979 +IC CE1 CP CE2 CD2 1.3997 119.77 0.21 119.83 1.3990 +IC CD1 CD2 *CP HP 2.4340 59.99 -179.98 150.22 1.0801 +IC CE2 CZ *CD2 HD2 1.3990 121.28 -179.74 119.14 1.0814 +IC CP CD1 *CE1 HE1 1.3997 120.69 -179.78 119.40 1.0802 +IC CP CD2 *CE2 HE2 1.3979 119.83 -179.85 119.73 1.0805 + + +PRES 3AFD 0.00 ! C8H8NO2 Gamma-3-Amino Phenol GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 ! OA1 (-0.5) +GROUP ! | +ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5) +ATOM OG OG2D1 -0.52 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 +ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OG CD1--CE1 +ATOM CD1 CG2R61 -0.115 ! Me19 | | | | +ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 OH(E) +GROUP ! / \|/ \ / \ / +ATOM CE1 CG2R61 0.11 ! C2 C10 C8 C15 +ATOM OE OG311 -0.53 ! | | | +ATOM HOE HGP1 0.42 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 -0.115 ! HO C4 C6 OH +ATOM HP HGR61 0.115 +GROUP ! 3AFD +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 OE OE HOE CE1 CP +BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5535 114.97 -47.53 117.22 1.3441 +IC CG CZ *NG HG 1.3441 129.77 -178.97 112.88 1.0143 +IC HG NG CG OG 1.0143 117.35 177.56 123.74 1.2279 +IC CC3 CG NG CZ 1.5033 117.22 -179.94 129.77 1.4190 +IC CG NG CZ CD1 1.3441 129.77 -14.90 125.45 1.4020 +IC NG CZ CD1 CE1 1.4190 125.45 179.05 120.37 1.3993 +IC CZ CD1 CE1 OE 1.4020 120.37 179.48 120.07 1.4087 +IC CD1 CE1 OE HOE 1.3993 120.07 179.46 107.22 0.9566 +IC CZ CD1 CE1 CP 1.4020 120.37 -0.43 120.24 1.4003 +IC CD1 CE1 CP CE2 1.3993 120.24 0.04 119.87 1.4014 +IC CE1 CP CE2 CD2 1.4003 119.87 0.07 119.63 1.4004 +IC CD1 CD2 *CP HP 2.4274 59.83 -179.94 149.75 1.0785 +IC CE1 CZ *CD1 HD1 1.3993 120.37 179.29 120.63 1.0774 +IC CE2 CZ *CD2 HD2 1.4004 120.84 -179.99 119.02 1.0816 +IC CP CD2 *CE2 HE2 1.4014 119.63 179.99 119.74 1.0802 + + +PRES 4AFD 0.00 ! C8H8NO2 Gamma-4-Amino Phenol GA CDCA Amide, cacha +! patch combination: +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 ! OA1 (-0.5) +GROUP ! | +ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5) +ATOM OG OG2D1 -0.52 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 +ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--OH(P) +ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / +GROUP ! C11 C13---C17 OG CD1--CE1 +ATOM CD1 CG2R61 -0.115 ! Me19 | | | +ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15 +ATOM HE1 HGR61 0.115 ! | | | +GROUP ! C3 C5 C7 +ATOM CE2 CG2R61 -0.115 ! / \ / \ / \ +ATOM HE2 HGR61 0.115 ! HO C4 C6 OH +GROUP +ATOM CD2 CG2R61 -0.115 ! 4AFP +ATOM HD2 HGR61 0.115 +GROUP +ATOM CP CG2R61 0.11 +ATOM OP OG311 -0.53 +ATOM HOP HGP1 0.42 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +BOND CP OP OP HOP +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5534 114.96 -47.72 117.22 1.3442 +IC CG CZ *NG HG 1.3442 129.81 -179.00 112.85 1.0143 +IC NG CC3 *CG OG 1.3442 117.22 -178.69 119.03 1.2282 +IC CC3 CG NG CZ 1.5032 117.22 -179.68 129.81 1.4190 +IC CG NG CZ CD1 1.3442 129.81 -13.97 125.44 1.4028 +IC NG CZ CD1 CE1 1.4190 125.44 178.96 120.46 1.4048 +IC CZ CD1 CE1 CP 1.4028 120.46 -0.32 120.02 1.3982 +IC CD1 CE1 CP OP 1.4048 120.02 -179.99 120.03 1.4082 +IC CE1 CP OP HOP 1.3982 120.03 -179.80 106.81 0.9579 +IC CD1 CE1 CP CE2 1.4048 120.02 -0.03 120.03 1.3994 +IC CE1 CP CE2 CD2 1.3982 120.03 0.06 119.74 1.4022 +IC CE1 CZ *CD1 HD1 1.4048 120.46 179.35 120.40 1.0778 +IC CE2 CZ *CD2 HD2 1.4022 120.80 179.99 119.04 1.0815 +IC CP CD1 *CE1 HE1 1.3982 120.02 -179.92 120.17 1.0792 +IC CP CD2 *CE2 HE2 1.3994 119.74 179.94 119.33 1.0788 + + +RESI GABD -1.00 ! C35H51N2O6 Gamma amino benzene glutamic acid CDCA amide, cacha +GROUP +ATOM C3 CG311 0.14 ! OG CD1--CE1 +ATOM O3 OG311 -0.65 ! || // \\ +ATOM HO3 HGP1 0.42 ! CG--NG--CZ CP +ATOM H3 HGA1 0.09 ! / HG \ __ / +GROUP ! CC3 CD2--CE2 +ATOM C4 CG321 -0.18 ! \ +ATOM H4A HGA2 0.09 ! O24 CC2 +ATOM H4B HGA2 0.09 ! || / +GROUP ! H Me21 C22 C24 CC1 +ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ +ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) +GROUP ! / \ | / | +ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5) +ATOM H6A HGA2 0.09 ! Me19 | | | +ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C7 CG311 0.14 ! C2 C10 C8 C15 +ATOM O7 OG311 -0.65 ! | | | +ATOM HO7 HGP1 0.42 ! C3 C5 C7 +ATOM H7 HGA1 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM C8 CG311 -0.09 +ATOM H8 HGA1 0.09 ! GABD +GROUP +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 +GROUP +ATOM C18 CG331 -0.27 !methyl at c13 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 +GROUP +ATOM C19 CG331 -0.27 !methyl at c10 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM C24 CG2O1 0.51 +ATOM O24 OG2D1 -0.51 +ATOM N NG2S1 -0.47 +ATOM HN HGP1 0.47 +GROUP +ATOM CC1 CG311 -0.19 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O3 0.62 +ATOM OA1 OG2D2 -0.76 +ATOM OA2 OG2D2 -0.76 +GROUP +ATOM CC2 CG321 -0.18 +ATOM HC2A HGA2 0.09 +ATOM HC2B HGA2 0.09 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 +GROUP +ATOM CG CG2O1 0.52 +ATOM OG OG2D1 -0.52 +GROUP +ATOM NG NG2S1 -0.47 +ATOM HG HGP1 0.33 +ATOM CZ CG2R61 0.14 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 + +BOND C3 O3 C3 H3 O3 HO3 +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7 C7 O7 O7 HO7 +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 C24 C24 O24 +BOND C24 N N HN +BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 +BOND CC2 HC2A CC2 HC2B CC2 CC3 +BOND CC3 HC3A CC3 HC3B CC3 CG +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +IMPR C24 C23 N O24 +IMPR CA OA2 OA1 CC1 +IMPR CG CC3 NG OG + +! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) +!ICs based on arbitrary CHARMM optimized structure +IC C1 C2 C3 C4 1.5325 111.68 -49.44 111.84 1.5383 +IC C2 C3 C4 C5 1.5339 111.84 43.92 115.68 1.5598 +IC C3 C4 C5 C6 1.5383 115.68 -175.08 109.02 1.5521 +IC C4 C5 C6 C7 1.5598 109.02 85.48 114.98 1.5441 +IC C5 C6 C7 C8 1.5521 114.98 39.05 113.05 1.5291 +IC C7 C8 C9 C10 1.5291 114.07 58.27 109.47 1.5439 +IC C8 C9 C10 C1 1.5323 109.47 179.67 111.99 1.5563 +IC C9 C10 C1 C2 1.5439 111.99 63.32 113.83 1.5325 +IC O3 C3 C4 C5 1.4163 109.09 162.16 115.68 1.5598 +IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163 +IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144 +IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 +IC C2 C3 O3 HO3 1.5339 107.07 70.15 104.87 0.9608 +IC C5 C3 *C4 H4A 1.5598 115.68 122.76 108.69 1.1111 +IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113 +IC C10 C4 *C5 H5 1.5279 114.71 116.72 105.03 1.1175 +IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113 +IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112 +IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137 +IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091 +IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113 +IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128 +IC C6 C7 C8 C14 1.5441 113.05 -166.97 108.56 1.5542 +IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.07 1.5323 +IC C7 C8 C14 C13 1.5291 108.56 -174.23 113.13 1.5425 +IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285 +IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435 +IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5532 +IC C17 C14 *C13 C12 1.5731 98.17 119.81 107.46 1.5340 +IC C14 C13 C12 C11 1.5425 107.46 55.27 111.17 1.5431 +IC C8 C6 *C7 O7 1.5291 113.05 -126.94 107.98 1.4218 +IC O7 C6 *C7 H7 1.4218 107.98 -113.62 107.19 1.1164 +IC C6 C7 O7 HO7 1.5441 107.98 178.15 105.27 0.9614 +IC C9 C7 *C8 H8 1.5323 114.07 122.48 107.18 1.1067 +IC C10 C8 *C9 H9 1.5439 109.47 -117.09 106.55 1.1138 +IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090 +IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111 +IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.87 1.1059 +IC H12A C13 *C12 H12B 1.1059 111.87 119.48 108.83 1.1125 +IC C13 C8 *C14 H14 1.5425 113.13 -118.31 108.46 1.1150 +IC C16 C14 *C15 H15A 1.5435 103.56 119.14 111.17 1.1002 +IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988 +IC C17 C15 *C16 H16A 1.5532 106.91 121.49 110.78 1.0992 +IC H16A C15 *C16 H16B 1.0992 110.78 117.18 110.97 1.0998 +IC C13 C16 *C17 H17 1.5731 98.41 -112.88 110.39 1.1009 +IC C12 C14 *C13 C18 1.5340 107.46 121.96 114.21 1.5526 +IC C14 C13 C18 H18A 1.5425 114.21 116.77 111.39 1.1064 +IC H18A C13 *C18 H18B 1.1064 111.39 119.05 110.59 1.1085 +IC H18A C13 *C18 H18C 1.1064 111.39 -120.16 111.91 1.1058 +IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 +IC C5 C10 C19 H19A 1.5279 109.53 5.11 111.17 1.1079 +IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1062 +IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093 +IC C13 C16 *C17 C20 1.5731 98.41 127.02 111.84 1.5649 +IC C16 C17 C20 C22 1.5532 111.84 71.76 108.71 1.5518 +IC C22 C17 *C20 C21 1.5518 108.71 122.37 112.90 1.5396 +IC C21 C17 *C20 H20 1.5396 112.90 120.80 108.91 1.1119 +IC C17 C20 C21 H21A 1.5649 112.90 71.89 110.45 1.1079 +IC H21A C20 *C21 H21B 1.1079 110.45 -121.56 110.44 1.1103 +IC H21A C20 *C21 H21C 1.1079 110.45 118.40 110.88 1.1089 +IC C17 C20 C22 C23 1.5649 108.71 -163.91 113.72 1.5524 +IC C23 C20 *C22 H22A 1.5524 113.72 119.83 108.17 1.1129 +IC H22A C20 *C22 H22B 1.1129 108.17 116.47 108.28 1.1132 +IC C20 C22 C23 C24 1.5518 113.72 174.68 113.87 1.5026 +IC C24 C22 *C23 H23A 1.5026 113.87 120.96 110.57 1.1095 +IC H23A C22 *C23 H23B 1.1095 110.57 118.91 109.38 1.1114 +IC C22 C23 C24 N 1.5524 113.87 6.38 116.55 1.3359 +IC N C23 *C24 O24 1.3359 116.55 -179.98 120.03 1.2265 +IC C23 C24 N CC1 1.5026 116.55 -179.82 130.34 1.4436 +IC CC1 C24 *N HN 1.4436 130.34 -176.24 124.18 1.0134 +IC C24 N CC1 CA 1.3359 130.34 -166.57 103.53 1.5637 +IC CA N *CC1 HC1 1.5637 103.53 115.21 109.79 1.1100 +IC HC1 N *CC1 CC2 1.1100 109.79 123.30 112.57 1.5529 +IC N CC1 CA OA1 1.4436 103.53 -162.71 117.28 1.2563 +IC OA1 CC1 *CA OA2 1.2563 117.28 152.11 113.14 1.2722 +IC N CC1 CC2 CC3 1.4436 112.57 56.12 114.17 1.5540 +IC CC3 CC1 *CC2 HC2A 1.5540 114.17 126.04 108.53 1.1120 +IC HC2A CC1 *CC2 HC2B 1.1120 108.53 114.46 107.25 1.1137 +IC CC1 CC2 CC3 CG 1.5529 114.17 119.76 114.11 1.4995 +IC CG CC2 *CC3 HC3A 1.4995 114.11 120.83 109.21 1.1109 +IC HC3A CC2 *CC3 HC3B 1.1109 109.21 118.15 110.34 1.1107 +IC CC2 CC3 CG NG 1.5540 114.11 -53.86 116.06 1.3423 +IC NG CC3 *CG OG 1.3423 116.06 -178.54 119.61 1.2286 +IC CC3 CG NG HG 1.4995 116.06 0.87 115.97 1.0167 +IC CC3 CG NG CZ 1.4995 116.06 -179.02 130.53 1.4189 +IC CG NG CZ CD1 1.3423 130.53 -7.10 125.50 1.4022 +IC NG CZ CD1 CE1 1.4189 125.50 179.36 120.55 1.4034 +IC CZ CD1 CE1 CP 1.4022 120.55 -0.19 119.96 1.4008 +IC CD1 CE1 CP CE2 1.4034 119.96 0.01 119.92 1.4004 +IC CE1 CP CE2 CD2 1.4008 119.92 0.02 119.80 1.4007 +IC CE1 CZ *CD1 HD1 1.4034 120.55 179.64 120.41 1.0774 +IC CE2 CZ *CD2 HD2 1.4007 120.81 179.97 119.00 1.0814 +IC CP CD1 *CE1 HE1 1.4008 119.96 -179.93 119.80 1.0798 +IC CP CD2 *CE2 HE2 1.4004 119.80 179.93 119.74 1.0797 +IC CE1 CE2 *CP HP 1.4008 119.92 179.95 119.93 1.0796 + + +PRES 4FBD 0.00 ! C3H2F Gamma 4-Fluoro amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HP +ATOM CE1 CG2R61 -0.100 +ATOM HE1 HGR62 0.150 +ATOM CP CG2R66 0.110 +ATOM FP FGR1 -0.210 +ATOM CE2 CG2R61 -0.100 +ATOM HE2 HGR62 0.150 +BOND CP FP +IC CE1 CE2 *CP FP 1.4008 119.92 179.96 119.93 1.0796 + + +PRES 3FBD 0.00 ! C3H2F Gamma 3-Fluoro amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HE1 +ATOM CD1 CG2R61 -0.100 +ATOM HD1 HGR62 0.150 +ATOM CE1 CG2R66 0.110 +ATOM FE1 FGR1 -0.210 +ATOM CP CG2R61 -0.100 +ATOM HP HGR62 0.150 +BOND CE1 FE1 +IC CP CD1 *CE1 FE1 1.4008 119.96 -179.93 119.80 1.0798 + + +PRES 2FBD 0.14 ! C3HF Gamma 2-Fluoro amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HD1 +ATOM CE1 CG2R61 -0.100 +ATOM HE1 HGR62 0.150 +ATOM CD1 CG2R66 0.110 +ATOM FD1 FGR1 -0.210 +ATOM CZ CG2R61 0.190 +BOND CD1 FD1 +IC CE1 CZ *CD1 FD1 1.3985 122.02 176.60 121.03 1.3368 + + +PRES 4FBP 0.00 ! C12H10FO2 Alpha benzyl, Gamma 4-Fluoro amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HP +GROUP ! OG CD1--CE1 +ATOM CC1 CG311 0.17 ! || // \\ +ATOM HC1 HGA1 0.09 ! CG--NG--CZ CP--FP +ATOM CA CG2O2 0.90 ! / HG \ __ / +ATOM OA1 OG2D1 -0.63 ! CC3 CD2--CE2 +ATOM OA2 OG302 -0.49 ! \ +ATOM CB CG321 -0.22 ! O24 CC2 +ATOM HB1 HGA2 0.09 ! || / +ATOM HB2 HGA2 0.09 ! H Me21 C22 C24 CC1 +GROUP ! | \ / \ / \ / \ __ +ATOM CY CG2R61 0.00 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1 +ATOM CJ1 CG2R61 -0.115 ! / \ | / | // \\ +ATOM HJ1 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ +ATOM CJ2 CG2R61 -0.115 ! Me19 | | | \ __ / +ATOM HJ2 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2 +ATOM CK1 CG2R61 -0.115 ! / \|/ \ / \ / +ATOM HK1 HGR61 0.115 ! C2 C10 C8 C15 +ATOM CK2 CG2R61 -0.115 ! | | | +ATOM HK2 HGR61 0.115 ! C3 C5 C7 +ATOM CQ CG2R61 -0.115 ! / \ / \ / \ +ATOM HQ HGR61 0.115 ! HO C4 C6 OH +GROUP +ATOM CE1 CG2R61 -0.100 ! 4FBP +ATOM HE1 HGR62 0.150 +ATOM CP CG2R66 0.110 +ATOM FP FGR1 -0.210 +ATOM CE2 CG2R61 -0.100 +ATOM HE2 HGR62 0.150 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CP FP +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5349 110.60 -171.93 114.63 1.4514 +IC HB1 CB OA2 CA 1.1146 109.86 61.07 114.63 1.3430 +IC HB2 CB OA2 CA 1.1156 110.43 -57.63 114.63 1.3430 +IC CA OA2 CB CY 1.3430 114.63 -177.12 115.21 1.5061 +IC CJ1 CY CB OA2 1.4037 119.63 48.09 115.21 1.4514 +IC CB CY CJ1 CK1 1.5061 119.63 177.33 120.28 1.4016 +IC CY CJ1 CK1 CQ 1.4037 120.28 0.19 119.99 1.4012 +IC CJ1 CK1 CQ CK2 1.4016 119.99 -0.03 120.04 1.4009 +IC CK1 CQ CK2 CJ2 1.4012 120.04 -0.22 119.92 1.4012 +IC CB CY CJ2 CK2 1.5061 120.87 -177.55 120.33 1.4012 +IC CK1 CY *CJ1 HJ1 1.4016 120.28 -179.34 119.52 1.0802 +IC CK2 CY *CJ2 HJ2 1.4012 120.33 179.00 119.92 1.0789 +IC CQ CJ1 *CK1 HK1 1.4012 119.99 -179.93 119.95 1.0805 +IC CQ CJ2 *CK2 HK2 1.4009 119.92 179.15 120.02 1.0814 +IC CK1 CK2 *CQ HQ 1.4012 120.04 179.61 119.92 1.0812 +IC CE1 CE2 *CP FP 1.3937 122.13 178.58 118.94 1.3320 + +PRES 3FBP 0.00 ! C12H10FO2 Alpha benzyl, Gamma 3-Fluoro amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HE1 +GROUP ! OG CD1--CE1--FE1 +ATOM CC1 CG311 0.17 ! || // \\ +ATOM HC1 HGA1 0.09 ! CG--NG--CZ CP +ATOM CA CG2O2 0.90 ! / HG \ __ / +ATOM OA1 OG2D1 -0.63 ! CC3 CD2--CE2 +ATOM OA2 OG302 -0.49 ! \ +ATOM CB CG321 -0.22 ! O24 CC2 +ATOM HB1 HGA2 0.09 ! || / +ATOM HB2 HGA2 0.09 ! H Me21 C22 C24 CC1 +GROUP ! | \ / \ / \ / \ __ +ATOM CY CG2R61 0.00 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1 +ATOM CJ1 CG2R61 -0.115 ! / \ | / | // \\ +ATOM HJ1 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ +ATOM CJ2 CG2R61 -0.115 ! Me19 | | | \ __ / +ATOM HJ2 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2 +ATOM CK1 CG2R61 -0.115 ! / \|/ \ / \ / +ATOM HK1 HGR61 0.115 ! C2 C10 C8 C15 +ATOM CK2 CG2R61 -0.115 ! | | | +ATOM HK2 HGR61 0.115 ! C3 C5 C7 +ATOM CQ CG2R61 -0.115 ! / \ / \ / \ +ATOM HQ HGR61 0.115 ! HO C4 C6 OH +GROUP +ATOM CD1 CG2R61 -0.100 ! 3FBP +ATOM HD1 HGR62 0.150 +ATOM CE1 CG2R66 0.110 +ATOM FE1 FGR1 -0.210 +ATOM CP CG2R61 -0.100 +ATOM HP HGR62 0.150 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CE1 FE1 +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5310 110.63 -175.15 114.31 1.4534 +IC HB1 CB OA2 CA 1.1151 110.56 55.87 114.31 1.3407 +IC HB2 CB OA2 CA 1.1156 109.57 -63.30 114.31 1.3407 +IC CA OA2 CB CY 1.3407 114.31 175.76 116.12 1.5054 +IC CJ1 CY CB OA2 1.4053 119.56 164.70 116.12 1.4534 +IC CB CY CJ1 CK1 1.5054 119.56 177.79 120.29 1.4017 +IC CY CJ1 CK1 CQ 1.4053 120.29 -0.37 119.95 1.4010 +IC CJ1 CK1 CQ CK2 1.4017 119.95 0.24 119.94 1.4000 +IC CK1 CQ CK2 CJ2 1.4010 119.94 0.14 120.12 1.4002 +IC CB CY CJ2 CK2 1.5054 120.97 -177.38 120.26 1.4002 +IC CK1 CY *CJ1 HJ1 1.4017 120.29 -179.60 119.80 1.0797 +IC CK2 CY *CJ2 HJ2 1.4002 120.26 178.59 119.81 1.0794 +IC CQ CJ1 *CK1 HK1 1.4010 119.95 -179.67 120.07 1.0804 +IC CQ CJ2 *CK2 HK2 1.4000 120.12 178.86 119.82 1.0784 +IC CK1 CK2 *CQ HQ 1.4010 119.94 179.70 119.90 1.0807 +IC CD1 CP *CE1 FE1 1.3934 122.09 178.24 118.96 1.3332 + + +PRES 2FBP 0.14 ! C12H9FO2 Alpha benzyl, Gamma 2-Fluoro amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HD1 +GROUP ! FD1 +ATOM CC1 CG311 0.17 ! | +ATOM HC1 HGA1 0.09 ! OG CD1--CE1 +ATOM CA CG2O2 0.90 ! || // \\ +ATOM OA1 OG2D1 -0.63 ! CG--NG--CZ CP +ATOM OA2 OG302 -0.49 ! / HG \ __ / +ATOM CB CG321 -0.22 ! CC3 CD2--CE2 +ATOM HB1 HGA2 0.09 ! \ +ATOM HB2 HGA2 0.09 ! O24 CC2 +GROUP ! || / +ATOM CY CG2R61 0.00 ! H Me21 C22 C24 CC1 +ATOM CJ1 CG2R61 -0.115 ! | \ / \ / \ / \ __ +ATOM HJ1 HGR61 0.115 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1 +ATOM CJ2 CG2R61 -0.115 ! / \ | / | // \\ +ATOM HJ2 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ +ATOM CK1 CG2R61 -0.115 ! Me19 | | | \ __ / +ATOM HK1 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2 +ATOM CK2 CG2R61 -0.115 ! / \|/ \ / \ / +ATOM HK2 HGR61 0.115 ! C2 C10 C8 C15 +ATOM CQ CG2R61 -0.115 ! | | | +ATOM HQ HGR61 0.115 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CE1 CG2R61 -0.100 ! HO C4 C6 OH +ATOM HE1 HGR62 0.150 +ATOM CD1 CG2R66 0.110 ! 2FBP +ATOM FD1 FGR1 -0.210 +ATOM CZ CG2R61 0.190 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CD1 FD1 +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5324 110.58 -171.81 114.58 1.4510 +IC HB1 CB OA2 CA 1.1152 109.67 65.73 114.58 1.3429 +IC HB2 CB OA2 CA 1.1162 110.77 -52.90 114.58 1.3429 +IC CA OA2 CB CY 1.3429 114.58 -172.25 114.95 1.5055 +IC CJ1 CY CB OA2 1.4051 121.08 -129.13 114.95 1.4510 +IC CB CY CJ1 CK1 1.5055 121.08 -177.36 120.29 1.4015 +IC CY CJ1 CK1 CQ 1.4051 120.29 0.38 119.93 1.4010 +IC CJ1 CK1 CQ CK2 1.4015 119.93 -0.45 120.04 1.4010 +IC CK1 CQ CK2 CJ2 1.4010 120.04 0.10 119.98 1.4014 +IC CB CY CJ2 CK2 1.5055 119.39 177.05 120.28 1.4014 +IC CK1 CY *CJ1 HJ1 1.4015 120.29 179.02 119.81 1.0790 +IC CK2 CY *CJ2 HJ2 1.4014 120.28 -179.17 119.50 1.0802 +IC CQ CJ1 *CK1 HK1 1.4010 119.93 179.08 120.10 1.0810 +IC CQ CJ2 *CK2 HK2 1.4010 119.98 -179.89 119.95 1.0805 +IC CK1 CK2 *CQ HQ 1.4010 120.04 -179.60 120.00 1.0812 +IC CZ CE1 *CD1 FD1 1.4058 122.69 179.26 117.93 1.3368 +!End Polli's bile acids, chayan, feb2008 + +!Shapiro's Fatty acid Binding protein Inhibitors, chayan, feb2008 +!Model compound to optimize aromatic-aliphatic ether +RESI MEOB 0.00 ! C7H8O Methoxybenzene (aka anisole, phenyl-methyl ether), cacha +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 ! CD1--CE1 +ATOM HD1 HGR61 0.115 ! / \ +GROUP ! HG--CG CZ--OZ--CM +ATOM CD2 CG2R61 -0.115 ! \ / +ATOM HD2 HGR61 0.115 ! CD2--CE2 +GROUP ! | | +ATOM CE1 CG2R61 -0.115 ! HD2 HE2 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of +ATOM OZ OG301 -0.39 ! RESI C36 and Igor's ethers should +ATOM CM CG331 -0.10 ! be better than analogy to phenol! +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ OZ OZ CM +BOND CM HM1 CM HM2 CM HM3 + +IC CG CD1 CE1 CZ 1.3999 119.78 0.00 121.00 1.3997 +IC CD1 CE1 CZ CE2 1.4007 121.00 0.00 118.94 1.4128 +IC CE1 CZ CE2 CD2 1.3997 118.94 0.00 120.14 1.4039 +IC CD1 CD2 *CG HG 1.3999 119.98 180.00 120.06 1.0805 +IC CE1 CG *CD1 HD1 1.4007 119.78 180.00 120.21 1.0804 +IC CE2 CG *CD2 HD2 1.4039 120.17 -180.00 119.86 1.0805 +IC CZ CD1 *CE1 HE1 1.3997 121.00 -180.00 120.31 1.0797 +IC CZ CD2 *CE2 HE2 1.4128 120.14 -180.00 117.62 1.0763 +IC CE1 CE2 *CZ OZ 1.3997 118.94 -180.00 123.32 1.4094 +IC CE2 CZ OZ CM 1.4128 123.32 0.00 117.32 1.4272 +IC CZ OZ CM HM1 1.4094 117.32 -61.22 110.78 1.1121 +IC HM1 OZ *CM HM2 1.1121 110.78 122.45 110.78 1.1121 +IC HM1 OZ *CM HM3 1.1121 110.78 -118.78 108.75 1.1112 + +RESI ETOB 0.00 ! C8H10O Ethoxybenzene (aka phenetole, phenyl-ethyl ether), cacha +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 ! CD1--CE1 +ATOM HD1 HGR61 0.115 ! / \ +GROUP ! HG--CG CZ--OZ--C1--C2(Me) +ATOM CD2 CG2R61 -0.115 ! \ / +ATOM HD2 HGR61 0.115 ! CD2--CE2 +GROUP ! | | +ATOM CE1 CG2R61 -0.115 ! HD2 HE2 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of +ATOM OZ OG301 -0.39 ! RESI C36 and Igor's ethers should +ATOM C1 CG321 -0.01 ! be better than analogy to phenol! +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG331 -0.27 +ATOM H2A HGA3 0.09 +ATOM H2B HGA3 0.09 +ATOM H2C HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ OZ OZ C1 +BOND C1 H1A C1 H1B C1 C2 +BOND C2 H2A C2 H2B C2 H2C + +IC CG CD1 CE1 CZ 1.4001 119.79 0.00 120.95 1.3995 +IC CD1 CE1 CZ CE2 1.4009 120.95 0.00 118.98 1.4120 +IC CE1 CZ CE2 CD2 1.3995 118.98 0.00 120.18 1.4036 +IC CD1 CD2 *CG HG 1.4001 119.98 -180.00 120.05 1.0805 +IC CE1 CG *CD1 HD1 1.4009 119.79 180.00 120.21 1.0804 +IC CE2 CG *CD2 HD2 1.4036 120.12 -180.00 119.88 1.0805 +IC CZ CD1 *CE1 HE1 1.3995 120.95 180.00 120.34 1.0797 +IC CZ CD2 *CE2 HE2 1.4120 120.18 180.00 117.95 1.0763 +IC CE1 CE2 *CZ OZ 1.3995 118.98 -180.00 123.18 1.4086 +IC CE2 CZ OZ C1 1.4120 123.18 0.00 117.39 1.4239 +IC CZ OZ C1 H1A 1.4086 117.39 -60.67 110.26 1.1142 +IC H1A OZ *C1 H1B 1.1142 110.26 121.34 110.26 1.1142 +IC H1A OZ *C1 C2 1.1142 110.26 -119.33 107.48 1.5257 +IC OZ C1 C2 H2A 1.4239 107.48 180.00 110.94 1.1094 +IC H2A C1 *C2 H2B 1.1094 110.94 120.60 109.82 1.1110 +IC H2A C1 *C2 H2C 1.1094 110.94 -120.60 109.82 1.1110 + + +PRES FBID 0.00 ! C3H6O Fatty acid Binding protein Inhibitor D, cacha +! This is a phenyl-methyl ether derivative having +! methyl at 2 and ethyl acetate at 4 position +! patch combination: +! core residue Compound "FBIB" >> Compound "FBID" + +DELETE ATOM CC ! HD1 HE1 +DELETE ATOM HC ! | | +DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1 +DELETE ATOM H1A ! \ | | // \\ +DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH +DELETE ATOM H1C ! / | | \ __ / \ +DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 CN(Me) +DELETE ATOM H2A ! | | +DELETE ATOM H2B ! HD2 CM(Me) +DELETE ATOM H2C +DELETE ATOM HH +GROUP +ATOM CM CG331 -0.27 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 +GROUP +ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of +ATOM OH OG301 -0.39 ! RESI C36 and Igor's ethers should +ATOM CN CG331 -0.10 ! be better than analogy to phenol! +ATOM HN1 HGA3 0.09 +ATOM HN2 HGA3 0.09 +ATOM HN3 HGA3 0.09 + +BOND CE2 CM CM HM1 CM HM2 CM HM3 +BOND OH CN CN HN1 CN HN2 CN HN3 + +IC CZ CD2 *CE2 CM 1.4150 119.45 178.47 118.38 1.5035 +IC CD2 CE2 CM HM1 1.4035 118.38 -73.69 108.56 1.1101 +IC HM1 CE2 *CM HM2 1.1101 108.56 120.14 109.17 1.1105 +IC HM1 CE2 *CM HM3 1.1101 108.56 -119.98 109.71 1.1110 +IC CE1 CZ OH CN 1.4096 121.48 33.49 115.06 1.4278 +IC CZ OH CN HN1 1.4137 115.06 -76.12 110.63 1.1113 +IC HN1 OH *CN HN2 1.1113 110.63 122.41 111.24 1.1132 +IC HN1 OH *CN HN3 1.1113 110.63 -118.58 108.69 1.1108 + + +PRES FBIE 0.00 ! C2H4O Fatty acid Binding protein Inhibitor D, cacha +! This is a phenyl-methyl ether derivative having +! ethyl acetate at 4 position +! patch combination: +! core residue Compound "FBIB" >> Compound "FBIE" + +DELETE ATOM CC ! HD1 HE1 +DELETE ATOM HC ! | | +DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1 +DELETE ATOM H1A ! \ | | // \\ +DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH +DELETE ATOM H1C ! / | | \ __ / \ +DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 CM(Me) +DELETE ATOM H2A ! | | +DELETE ATOM H2B ! HD2 HE2 +DELETE ATOM H2C +DELETE ATOM HH +GROUP +ATOM HE2 HGR61 0.00 +GROUP +ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of +ATOM OH OG301 -0.39 ! RESI C36 and Igor's ethers should +ATOM CM CG331 -0.10 ! be better than analogy to phenol! +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 + +BOND CE2 HE2 +BOND OH CM CM HM1 CM HM2 CM HM3 + +IC CZ CD2 *CE2 HE2 1.4159 120.13 -179.81 117.32 1.0785 +IC CE1 CZ OH CM 1.4005 117.83 171.75 116.32 1.4272 +IC CZ OH CM HM1 1.4145 116.32 -56.84 110.84 1.1126 +IC HM1 OH *CM HM2 1.1126 110.84 122.15 110.67 1.1120 +IC HM1 OH *CM HM3 1.1126 110.84 -118.98 108.83 1.1108 + +PRES FBIFR -0.10 ! C7H14 Fatty acid Binding protein Inhibitor, R-isomer, cacha +! This is IBUPROFEN (phenyl derivative having +! 2-methyl ethyl acetate at 4 position) +! core residue "FBIB" >> Compound "FBIFR" +! Orientation of the methyl group on ehtyl acetate dictates R/S configuration +DELETE ATOM CA +DELETE ATOM HA1 +DELETE ATOM HA2 +DELETE ATOM CB +DELETE ATOM HB1 +DELETE ATOM HB2 ! HD1 HE1 +DELETE ATOM CC ! | | +DELETE ATOM HC ! (-0.5)OD1 CMG CD1--CE1 CN1 +DELETE ATOM C1 ! \ | // \\ / +DELETE ATOM H1A ! CD--CBG--CG CZM--CM1--CM2 +DELETE ATOM H1B ! / | \ __ / \ +DELETE ATOM H1C ! (-0.5)OD2 HBG CD2--CE2 CN2 +DELETE ATOM C2 ! | | +DELETE ATOM H2A ! HD2 HE2 +DELETE ATOM H2B +DELETE ATOM H2C ! COMPOUND "FBIFR" OR "FBIFS" +DELETE ATOM CZ +DELETE ATOM OH +DELETE ATOM HH +GROUP +ATOM HE2 HGR61 0.00 +GROUP +ATOM CBG CG311 -0.19 +ATOM HBG HGA1 0.09 +ATOM CMG CG331 -0.27 +ATOM HMG1 HGA3 0.09 +ATOM HMG2 HGA3 0.09 +ATOM HMG3 HGA3 0.09 +GROUP +ATOM CZM CG2R61 0.00 +GROUP +ATOM CM1 CG321 -0.18 +ATOM HM1A HGA2 0.09 +ATOM HM1B HGA2 0.09 +GROUP +ATOM CM2 CG311 -0.09 +ATOM HM2 HGA1 0.09 +GROUP +ATOM CN1 CG331 -0.27 +ATOM HN1A HGA3 0.09 +ATOM HN1B HGA3 0.09 +ATOM HN1C HGA3 0.09 +GROUP +ATOM CN2 CG331 -0.27 +ATOM HN2A HGA3 0.09 +ATOM HN2B HGA3 0.09 +ATOM HN2C HGA3 0.09 + +BOND CE2 HE2 +BOND CG CBG CBG CD CBG HBG CBG CMG CMG HMG1 CMG HMG2 CMG HMG3 +BOND CE1 CZM CE2 CZM CZM CM1 CM1 HM1A CM1 HM1B +BOND CM1 CM2 CM2 HM2 CM2 CN1 CN1 HN1A CN1 HN1B CN1 HN1C +BOND CM2 CN2 CN2 HN2A CN2 HN2B CN2 HN2C +IMPR CD OD1 OD2 CBG + +IC CG CD1 CE1 CZM 1.4074 121.22 0.25 120.04 1.4018 +IC CZM CD2 *CE2 HE2 1.4038 120.33 -179.97 119.65 1.0800 +IC CE2 CD2 CG CBG 1.4008 120.74 178.69 123.82 1.5308 +IC CD2 CG CBG CMG 1.4107 123.82 -15.87 111.99 1.5638 +IC CD2 CG CBG HBG 1.4107 123.82 -132.75 108.39 1.1103 +IC CG CBG CMG HMG1 1.5308 111.99 68.31 110.42 1.1099 +IC HMG1 CBG *CMG HMG2 1.1099 110.42 118.37 109.28 1.1117 +IC HMG1 CBG *CMG HMG3 1.1099 110.42 -121.91 110.96 1.1084 +IC CMG CG *CBG CD 1.5638 111.99 126.26 113.97 1.5510 +IC CG CBG CD OD1 1.5308 113.97 1.93 120.65 1.2585 +IC OD1 CBG *CD OD2 1.2585 120.65 172.14 115.78 1.2623 +IC CE1 CE2 CZM CM1 2.4229 30.26 178.92 120.81 1.5097 +IC CE1 CZM CM1 HM1A 1.4018 119.74 50.63 107.54 1.1109 +IC HM1A CZM *CM1 HM1B 1.1109 107.54 117.28 109.24 1.1111 +IC HM1A CZM *CM1 CM2 1.1109 107.54 -120.94 111.69 1.5467 +IC CZM CM1 CM2 HM2 1.5097 111.69 56.61 108.58 1.1171 +IC HM2 CM1 *CM2 CN1 1.1171 108.58 117.56 110.34 1.5373 +IC HM2 CM1 *CM2 CN2 1.1171 108.58 -119.29 112.25 1.5383 +IC CM1 CM2 CN1 HN1A 1.5467 110.34 61.99 110.14 1.1105 +IC HN1A CM2 *CN1 HN1B 1.1105 110.14 119.99 110.39 1.1102 +IC HN1A CM2 *CN1 HN1C 1.1105 110.14 -119.88 110.33 1.1105 +IC CM1 CM2 CN2 HN2A 1.5467 112.25 60.91 110.56 1.1111 +IC HN2A CM2 *CN2 HN2B 1.1111 110.56 119.90 110.46 1.1099 +IC HN2A CM2 *CN2 HN2C 1.1111 110.56 -119.87 110.24 1.1101 + + +PRES FBIFS -0.10 ! C7H14 Fatty acid Binding protein Inhibitor, S-isomer, cacha +! This is IBUPROFEN (phenyl derivative having +! 2-methyl ethyl acetate at 4 position) +! core residue "FBIB" >> Compound "FBIFS" +! Orientation of the methyl group on ehtyl acetate dictates R/S configuration +DELETE ATOM CA +DELETE ATOM HA1 +DELETE ATOM HA2 +DELETE ATOM CB +DELETE ATOM HB1 +DELETE ATOM HB2 +DELETE ATOM CC ! HD1 HE1 +DELETE ATOM HC ! | | +DELETE ATOM C1 ! (-0.5)OD1 CMG CD1--CE1 CN1 +DELETE ATOM H1A ! \ | // \\ / +DELETE ATOM H1B ! CD--CBG--CG CZM--CM1--CM2 +DELETE ATOM H1C ! / | \ __ / \ +DELETE ATOM C2 ! (-0.5)OD2 HBG CD2--CE2 CN2 +DELETE ATOM H2A ! | | +DELETE ATOM H2B ! HD2 HE2 +DELETE ATOM H2C +DELETE ATOM CZ ! COMPOUND "FBIFR" OR "FBIFS" +DELETE ATOM OH +DELETE ATOM HH +GROUP +ATOM HE2 HGR61 0.00 +GROUP +ATOM CBG CG311 -0.19 +ATOM HBG HGA1 0.09 +ATOM CMG CG331 -0.27 +ATOM HMG1 HGA3 0.09 +ATOM HMG2 HGA3 0.09 +ATOM HMG3 HGA3 0.09 +GROUP +ATOM CZM CG2R61 0.00 +GROUP +ATOM CM1 CG321 -0.18 +ATOM HM1A HGA2 0.09 +ATOM HM1B HGA2 0.09 +GROUP +ATOM CM2 CG311 -0.09 +ATOM HM2 HGA1 0.09 +GROUP +ATOM CN1 CG331 -0.27 +ATOM HN1A HGA3 0.09 +ATOM HN1B HGA3 0.09 +ATOM HN1C HGA3 0.09 +GROUP +ATOM CN2 CG331 -0.27 +ATOM HN2A HGA3 0.09 +ATOM HN2B HGA3 0.09 +ATOM HN2C HGA3 0.09 + +BOND CE2 HE2 +BOND CG CBG CBG HBG CBG CD CBG CMG CMG HMG1 CMG HMG2 CMG HMG3 +BOND CE1 CZM CE2 CZM CZM CM1 CM1 HM1A CM1 HM1B +BOND CM1 CM2 CM2 HM2 CM2 CN1 CN1 HN1A CN1 HN1B CN1 HN1C +BOND CM2 CN2 CN2 HN2A CN2 HN2B CN2 HN2C +IMPR CD OD1 OD2 CBG + +IC CG CD1 CE1 CZM 1.4067 120.82 0.59 120.10 1.4030 +IC CZM CD2 *CE2 HE2 1.4050 120.15 -179.82 119.75 1.0799 +IC CE2 CD2 CG CBG 1.3998 120.76 178.17 119.92 1.5233 +IC CD2 CG CBG CMG 1.4058 119.92 -112.06 107.62 1.5610 ! S-isomer +IC CD2 CG CBG HBG 1.4058 119.92 5.06 110.49 1.1095 ! S-isomer +IC CG CBG CMG HMG1 1.5233 107.62 55.81 110.88 1.1088 +IC HMG1 CBG *CMG HMG2 1.1088 110.88 119.89 109.40 1.1116 +IC HMG1 CBG *CMG HMG3 1.1088 110.88 -121.32 110.59 1.1099 +IC CMG CG *CBG CD 1.5610 107.62 -124.32 115.01 1.5504 +IC CG CBG CD OD1 1.5233 115.01 -1.31 120.84 1.2583 +IC OD1 CBG *CD OD2 1.2583 120.84 -175.49 115.85 1.2621 +IC CE1 CE2 CZM CM1 2.4256 30.23 179.20 120.79 1.5096 +IC CE1 CZM CM1 HM1A 1.4030 119.71 50.70 107.54 1.1109 +IC HM1A CZM *CM1 HM1B 1.1109 107.54 117.31 109.24 1.1110 +IC HM1A CZM *CM1 CM2 1.1109 107.54 -120.92 111.68 1.5467 +IC CZM CM1 CM2 HM2 1.5096 111.68 56.65 108.57 1.1172 +IC HM2 CM1 *CM2 CN1 1.1172 108.57 117.56 110.34 1.5373 +IC HM2 CM1 *CM2 CN2 1.1172 108.57 -119.28 112.26 1.5383 +IC CM1 CM2 CN1 HN1A 1.5467 110.34 62.00 110.14 1.1105 +IC HN1A CM2 *CN1 HN1B 1.1105 110.14 119.98 110.39 1.1103 +IC HN1A CM2 *CN1 HN1C 1.1105 110.14 -119.89 110.33 1.1105 +IC CM1 CM2 CN2 HN2A 1.5467 112.26 60.95 110.56 1.1111 +IC HN2A CM2 *CN2 HN2B 1.1111 110.56 119.89 110.46 1.1099 +IC HN2A CM2 *CN2 HN2C 1.1111 110.56 -119.88 110.25 1.1101 +!End Shapiro's Fatty acid Binding protein Inhibitors, chayan, feb2008 + +!Fundamental functional groups, kevo, feb2008 +RESI ACN 0.000 ! C2H3N acetonitrile, kevo +GROUP +ATOM C1 CG331 -0.17 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM C2 CG1N1 0.36 +ATOM N3 NG1T1 -0.46 + +BOND C1 C2 C2 N3 +BOND C1 H11 C1 H12 C1 H13 +IC N3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000 +IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000 + +!End fundamental functional groups, kevo, feb2008 + +!Continuation of Maybridge list, kevo, feb2008 +RESI 3HPR 0.000 ! C4H5N 3H-pyrrole, kevo +GROUP +ATOM N1 NG2R50 -0.60 +ATOM C2 CG2R52 0.10 +ATOM H2 HGR52 0.13 ! H31 H4 +ATOM C3 CG3C52 0.05 ! \ / +ATOM H31 HGA2 0.09 ! H32--C3---C4 +ATOM H32 HGA2 0.09 ! | || +ATOM C4 CG2R51 -0.30 ! C2 C5 +ATOM H4 HGR51 0.18 ! / \\ / \ +ATOM C5 CG2R51 0.12 ! H2 N1 H5 +ATOM H5 HGR52 0.14 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 +BOND C2 H2 C3 H31 C3 H32 C4 H4 C5 H5 +IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 + +RESI 3HIN 0.000 ! C8H7N 3H-indole, kevo +GROUP +ATOM N1 NG2R50 -0.61 +ATOM C2 CG2R52 0.18 +ATOM H2 HGR52 0.11 +ATOM C3 CG3C52 -0.09 ! H5 +ATOM H31 HGA2 0.09 ! | +ATOM H32 HGA2 0.09 ! H31 C5 +ATOM C4 CG2RC0 0.25 ! \ / \\ +ATOM C5 CG2R61 -0.36 ! H32--C3---C4 C6--H6 +ATOM H5 HGR61 0.20 ! | || | +ATOM C6 CG2R61 -0.22 ! C2 C9 C7--H7 +ATOM H6 HGR61 0.21 ! / \\ / \ // +ATOM C7 CG2R61 -0.21 ! H2 N1 C8 +ATOM H7 HGR61 0.21 ! | +ATOM C8 CG2R61 -0.34 ! H8 +ATOM H8 HGR61 0.26 +ATOM C9 CG2RC0 0.23 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 N1 C4 C9 +BOND C2 H2 C3 H31 C3 H32 +BOND C5 H5 C6 H6 C7 H7 C8 H8 +IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000 + +RESI INDI 0.000 ! C8H9N indoline, kevo +GROUP +ATOM N1 NG3C51 -0.68 +ATOM H1 HGP1 0.33 +ATOM C2 CG3C52 0.00 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 ! H5 +ATOM C3 CG3C52 -0.12 ! | +ATOM H31 HGA2 0.09 ! H31 C5 +ATOM H32 HGA2 0.09 ! \ / \\ +ATOM C4 CG2RC0 0.11 ! H32--C3---C4 C6--H6 +ATOM C5 CG2R61 -0.40 ! | || | +ATOM H5 HGR61 0.24 ! H22--C2 C9 C7--H7 +ATOM C6 CG2R61 -0.27 ! / \ / \ // +ATOM H6 HGR61 0.22 ! H21 N1 C8 +ATOM C7 CG2R61 -0.20 ! | | +ATOM H7 HGR61 0.20 ! H1 H8 +ATOM C8 CG2R61 -0.29 +ATOM H8 HGR61 0.21 +ATOM C9 CG2RC0 0.29 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 N1 C4 C9 +BOND N1 H1 C2 H21 C2 H22 C3 H31 C3 H32 +BOND C5 H5 C6 H6 C7 H7 C8 H8 +IC N1 C2 C3 C4 0.0000 0.00 330.00 0.00 0.0000 +IC C2 C3 C4 C9 0.0000 0.00 20.00 0.00 0.0000 +IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C2 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000 + +RESI ZFUR 0.000 ! C8H6O benzofuran (there's only 1 benzofuran), kevo +GROUP +ATOM O1 OG2R50 -0.28 +ATOM C2 CG2R51 0.02 +ATOM H2 HGR52 0.18 ! H5 +ATOM C3 CG2R51 -0.40 ! | +ATOM H3 HGR51 0.25 ! H3 C5 +ATOM C4 CG2RC0 0.15 ! \ / \\ +ATOM C5 CG2R61 -0.33 ! C3---C4 C6--H6 +ATOM H5 HGR61 0.24 ! || || | +ATOM C6 CG2R61 -0.28 ! C2 C9 C7--H7 +ATOM H6 HGR61 0.23 ! / \ / \ // +ATOM C7 CG2R61 -0.21 ! H2 O1 C8 +ATOM H7 HGR61 0.22 ! | +ATOM C8 CG2R61 -0.34 ! H8 +ATOM H8 HGR61 0.24 +ATOM C9 CG2RC0 0.31 + +BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 O1 C4 C9 +BOND C2 H2 C3 H3 +BOND C5 H5 C6 H6 C7 H7 C8 H8 +IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C3 O1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 + +RESI ZTHP 0.000 ! C8H6S benzothiophene (there's only 1 benzothiophene), kevo +GROUP +ATOM S1 SG2R50 -0.16 +ATOM C2 CG2R51 -0.09 +ATOM H2 HGR52 0.18 ! H5 +ATOM C3 CG2R51 -0.28 ! | +ATOM H3 HGR51 0.21 ! H3 C5 +ATOM C4 CG2RC0 0.17 ! \ / \\ +ATOM C5 CG2R61 -0.34 ! C3---C4 C6--H6 +ATOM H5 HGR61 0.24 ! || || | +ATOM C6 CG2R61 -0.29 ! C2 C9 C7--H7 +ATOM H6 HGR61 0.24 ! / \ / \ // +ATOM C7 CG2R61 -0.21 ! H2 S1 C8 +ATOM H7 HGR61 0.21 ! | +ATOM C8 CG2R61 -0.23 ! H8 +ATOM H8 HGR61 0.24 +ATOM C9 CG2RC0 0.11 + +BOND S1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 S1 C4 C9 +BOND C2 H2 C3 H3 +BOND C5 H5 C6 H6 C7 H7 C8 H8 +IC S1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C3 S1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 + +RESI ZTHZ 0.000 ! C7H5NS benzothiazole, kevo +GROUP +ATOM S1 SG2R50 -0.25 +ATOM C2 CG2R53 0.16 +ATOM H2 HGR52 0.18 ! H5 +ATOM N3 NG2R50 -0.69 ! | +ATOM C4 CG2RC0 0.64 ! C5 +ATOM C5 CG2R61 -0.46 ! / \\ +ATOM H5 HGR61 0.26 ! N3---C4 C6--H6 +ATOM C6 CG2R61 -0.29 ! || || | +ATOM H6 HGR61 0.26 ! C2 C9 C7--H7 +ATOM C7 CG2R61 -0.38 ! / \ / \ // +ATOM H7 HGR61 0.26 ! H2 S1 C8 +ATOM C8 CG2R61 -0.24 ! | +ATOM H8 HGR61 0.22 ! H8 +ATOM C9 CG2RC0 0.33 + +BOND S1 C2 C2 N3 N3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 S1 C4 C9 +BOND C2 H2 +BOND C5 H5 C6 H6 C7 H7 C8 H8 +IC S1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C9 N3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC N3 S1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 + +RESI PUR9 0.00 ! C5H4N4 purine (N9H-tautomer), kevo +GROUP +ATOM C5 CG2RC0 0.30 +ATOM N7 NG2R50 -0.73 +ATOM C8 CG2R53 0.37 ! H6 +ATOM H8 HGR52 0.09 ! | +ATOM N9 NG2R51 -0.19 ! C6 +ATOM H9 HGP1 0.29 ! // \ +ATOM N1 NG2R62 -0.73 ! N1 C5--N7\\ +ATOM C2 CG2R64 0.50 ! | || C8-H8 +ATOM H2 HGR62 0.14 ! C2 C4--N9/ +ATOM N3 NG2R62 -0.77 ! / \\ / \ +ATOM C4 CG2RC0 0.44 ! H2 N3 H9 +ATOM C6 CG2R61 0.09 ! Was: CG2R64. See: PYRM. +ATOM H6 HGR62 0.20 + +BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 +BOND C5 N7 N7 C8 C8 N9 N9 C4 +BOND C2 H2 C6 H6 C8 H8 N9 H9 +IC N7 C8 N9 C4 0.0000 0.00 0.00 0.00 0.0000 +IC N9 C8 N7 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C8 N7 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 N7 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C4 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 + +RESI PUR7 0.00 ! C5H4N4 purine (N7H-tautomer), kevo +GROUP +ATOM C5 CG2RC0 0.23 +ATOM N7 NG2R51 -0.22 +ATOM H7 HGP1 0.26 ! H6 +ATOM C8 CG2R53 0.32 ! | +ATOM H8 HGR52 0.12 ! C6 H7 +ATOM N9 NG2R50 -0.57 ! // \ / +ATOM N1 NG2R62 -0.78 ! N1 C5--N7\ +ATOM C2 CG2R64 0.48 ! | || C8-H8 +ATOM H2 HGR62 0.13 ! C2 C4--N9// +ATOM N3 NG2R62 -0.58 ! / \\ / +ATOM C4 CG2RC0 0.21 ! H2 N3 +ATOM C6 CG2R61 0.31 +ATOM H6 HGR62 0.09 + +BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 +BOND C5 N7 N7 C8 C8 N9 N9 C4 +BOND C2 H2 C6 H6 C8 H8 N7 H7 +IC N7 C8 N9 C4 0.0000 0.00 0.00 0.00 0.0000 +IC N9 C8 N7 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C8 N7 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 N7 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C8 *N7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC N7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +!End continuation of Maybridge list, kevo, feb2008 + +!Continuation of Maybridge list, kevo and erh, jun2008 +RESI CPDE 0.000 ! C5H6 cyclopentadiene, kevo +ATOM C1 CG3C52 0.10 +ATOM H11 HGA2 0.09 ! H3 H4 +ATOM H12 HGA2 0.09 ! \ / +ATOM C2 CG2R51 -0.36 ! C3----C4 +ATOM H2 HGR51 0.22 ! || || +ATOM C3 CG2R51 -0.22 ! C2 C5 +ATOM H3 HGR51 0.22 ! / \ / \ +ATOM C4 CG2R51 -0.22 ! H2 C1 H5 +ATOM H4 HGR51 0.22 ! /\ +ATOM C5 CG2R51 -0.36 ! H11 H12 +ATOM H5 HGR51 0.22 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C1 C1 H11 C1 H12 +BOND C2 H2 C3 H3 C4 H4 C5 H5 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C2 *C1 H12 0.0000 0.00 240.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 + +RESI INDE 0.00 ! C9H8 indene, kevo +GROUP +ATOM C1 CG3C52 0.02 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM C2 CG2R51 -0.30 ! H5 +ATOM H2 HGR51 0.22 ! | +ATOM C3 CG2R51 -0.43 ! H3 C5 +ATOM H3 HGR51 0.26 ! \ / \\ +ATOM C4 CG2RC0 0.24 ! C3----C4 C6 -H6 +ATOM C5 CG2R61 -0.33 ! || || | +ATOM H5 HGR61 0.22 ! C2 C9 C7 -H7 +ATOM C6 CG2R61 -0.19 ! / \ / \ // +ATOM H6 HGR61 0.20 ! H2 C1 C8 +ATOM C7 CG2R61 -0.22 ! /\ | +ATOM H7 HGR61 0.21 ! H11 H12 H8 +ATOM C8 CG2R61 -0.36 +ATOM H8 HGR61 0.22 +ATOM C9 CG2RC0 0.06 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C4 C9 C9 C1 +BOND C1 H11 C1 H12 C2 H2 C3 H3 +BOND C5 H5 C6 H6 C7 H7 C8 H8 +IC C9 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C9 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C9 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C1 *C9 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C9 C8 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C9 C2 *C1 H12 0.0000 0.00 240.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 + +RESI CRBZ 0.00 ! C12H9N Carbazole, erh +GROUP +ATOM C1 CG2R61 -0.180 +ATOM H1 HGR61 0.180 +ATOM C2 CG2R61 -0.180 +ATOM H2 HGR61 0.180 +ATOM C3 CG2R61 -0.180 +ATOM H3 HGR61 0.180 +ATOM C4 CG2R61 -0.270 ! H4 H7 +ATOM H4 HGR61 0.270 ! | | +ATOM C5 CG2R67 -0.200 ! C4 C7 +ATOM C6 CG2R67 -0.200 ! // \ / \\ +ATOM C7 CG2R61 -0.270 ! H3--C3 C5----C6 C8--H8 +ATOM H7 HGR61 0.270 ! | || || | +ATOM C8 CG2R61 -0.180 ! H2--C2 C13 C11 C9--H9 +ATOM H8 HGR61 0.180 ! \\ / \ / \ // +ATOM C9 CG2R61 -0.180 ! C1 N12 C10 +ATOM H9 HGR61 0.180 ! | | | +ATOM C10 CG2R61 -0.180 ! H1 H12 H10 +ATOM H10 HGR61 0.180 +ATOM C11 CG2RC0 0.200 +ATOM N12 NG2R51 -0.300 +ATOM H12 HGP1 0.300 +ATOM C13 CG2RC0 0.200 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 +BOND C11 N12 N12 C13 C13 C1 C5 C13 C6 C11 +BOND C1 H1 C2 H2 C3 H3 C4 H4 C7 H7 +BOND C8 H8 C9 H9 C10 H10 N12 H12 +IC C5 C13 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C13 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C13 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C13 N12 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C13 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C5 C6 C11 0.0000 0.00 0.00 0.00 0.0000 +IC N12 C6 *C11 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C11 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C11 C10 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C13 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C13 *N12 H12 0.0000 0.00 180.00 0.00 0.0000 + +RESI FLRN 0.00 ! C13H10 Fluorene, erh +GROUP +ATOM C1 CG2R61 -0.140 +ATOM H1 HGR61 0.140 +ATOM C2 CG2R61 -0.170 +ATOM H2 HGR61 0.170 +ATOM C3 CG2R61 -0.190 +ATOM H3 HGR61 0.190 +ATOM C4 CG2R61 -0.280 ! H4 H7 +ATOM H4 HGR61 0.280 ! | | +ATOM C5 CG2R67 -0.240 ! C4 C7 +ATOM C6 CG2R67 -0.240 ! // \ / \\ +ATOM C7 CG2R61 -0.280 ! H3--C3 C5----C6 C8--H8 +ATOM H7 HGR61 0.280 ! | || || | +ATOM C8 CG2R61 -0.190 ! H2--C2 C13 C11 C9--H9 +ATOM H8 HGR61 0.190 ! \\ / \ / \ // +ATOM C9 CG2R61 -0.170 ! C1 C12 C10 +ATOM H9 HGR61 0.170 ! | / \ | +ATOM C10 CG2R61 -0.140 ! H1 H21 H22 H10 +ATOM H10 HGR61 0.140 +ATOM C11 CG2RC0 0.240 +ATOM C12 CG3C52 -0.180 +ATOM H21 HGA2 0.090 +ATOM H22 HGA2 0.090 +ATOM C13 CG2RC0 0.240 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 +BOND C11 C12 C12 C13 C13 C1 C5 C13 C6 C11 +BOND C1 H1 C2 H2 C3 H3 C4 H4 C7 H7 +BOND C8 H8 C9 H9 C10 H10 C12 H21 C12 H22 +IC C5 C13 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C13 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C13 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C13 C12 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C13 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C5 C6 C11 0.0000 0.00 5.00 0.00 0.0000 ! Deliberate distorsion! +IC C5 C11 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 ! Deviating def to make above work +IC C7 C6 C11 C10 0.0000 0.00 0.00 0.00 0.0000 ! Deviating def to make above work +IC C11 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C11 C10 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C13 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C13 *C12 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C11 C13 *C12 H22 0.0000 0.00 -120.00 0.00 0.0000 + +RESI NAFT 0.00 ! C10H8 Naphtalene, kevo +GROUP +ATOM C1 CG2R61 -0.115 +ATOM H1 HGR61 0.115 +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM C3 CG2R61 -0.115 ! H4 H6 +ATOM H3 HGR61 0.115 ! | | +ATOM C4 CG2R61 -0.115 ! C4 C6 +ATOM H4 HGR61 0.115 ! // \ / \\ +ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7 +ATOM C6 CG2R61 -0.115 ! | || | +ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8 +ATOM C7 CG2R61 -0.115 ! \\ / \ // +ATOM H7 HGR61 0.115 ! C1 C9 +ATOM C8 CG2R61 -0.115 ! | | +ATOM H8 HGR61 0.115 ! H1 H9 +ATOM C9 CG2R61 -0.115 +ATOM H9 HGR61 0.115 +ATOM C10 CG2R61 0.000 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 C1 C10 +BOND C1 H1 C2 H2 C3 H3 C4 H4 +BOND C6 H6 C7 H7 C8 H8 C9 H9 +IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI QINL 0.00 ! C9H7N Quinoline, kevo and erh +GROUP +ATOM N1 NG2R60 -0.640 +ATOM C2 CG2R61 0.160 +ATOM H2 HGR62 0.140 +ATOM C3 CG2R61 -0.115 ! H4 H6 +ATOM H3 HGR61 0.115 ! | | +ATOM C4 CG2R61 -0.115 ! C4 C6 +ATOM H4 HGR61 0.115 ! // \ / \\ +ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7 +ATOM C6 CG2R61 -0.115 ! | || | +ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8 +ATOM C7 CG2R61 -0.115 ! \\ / \ // +ATOM H7 HGR61 0.115 ! N1 C9 +ATOM C8 CG2R61 -0.115 ! | +ATOM H8 HGR61 0.115 ! H9 +ATOM C9 CG2R61 -0.115 +ATOM H9 HGR61 0.115 +ATOM C10 CG2R61 0.340 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 N1 C10 +BOND C2 H2 C3 H3 C4 H4 +BOND C6 H6 C7 H7 C8 H8 C9 H9 +IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI IQIN 0.00 ! C9H7N Isoquinoline, erh +GROUP +ATOM C1 CG2R61 0.17 +ATOM H1 HGR62 0.15 +ATOM N2 NG2R60 -0.61 +ATOM C3 CG2R61 0.12 ! H4 H6 +ATOM H3 HGR62 0.14 ! | | +ATOM C4 CG2R61 -0.115 ! C4 C6 +ATOM H4 HGR61 0.115 ! // \ / \\ +ATOM C5 CG2R61 0.05 ! H3--C3 C5 C7--H7 +ATOM C6 CG2R61 -0.115 ! | || | +ATOM H6 HGR61 0.115 ! N2 C10 C8--H8 +ATOM C7 CG2R61 -0.115 ! \\ / \ // +ATOM H7 HGR61 0.115 ! C1 C9 +ATOM C8 CG2R61 -0.115 ! | | +ATOM H8 HGR61 0.115 ! H1 H9 +ATOM C9 CG2R61 -0.115 +ATOM H9 HGR61 0.115 +ATOM C10 CG2R61 -0.02 + +BOND C1 N2 N2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 C1 C10 +BOND C1 H1 C3 H3 C4 H4 +BOND C6 H6 C7 H7 C8 H8 C9 H9 +IC C5 C10 C1 N2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C10 N2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI CINL 0.00 ! C8H6N2 Cinnoline, erh +GROUP +ATOM N1 NG2R62 -0.500 +ATOM N2 NG2R62 -0.450 +ATOM C3 CG2R61 0.350 ! H4 H6 +ATOM H3 HGR62 0.070 ! | | +ATOM C4 CG2R61 -0.160 ! C4 C6 +ATOM H4 HGR61 0.180 ! // \ / \\ +ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7 +ATOM C6 CG2R61 -0.115 ! | || | +ATOM H6 HGR61 0.115 ! N2 C10 C8--H8 +ATOM C7 CG2R61 -0.115 ! \\ / \ // +ATOM H7 HGR61 0.115 ! N1 C9 +ATOM C8 CG2R61 -0.115 ! | +ATOM H8 HGR61 0.115 ! H9 +ATOM C9 CG2R61 -0.160 +ATOM H9 HGR61 0.180 +ATOM C10 CG2R61 0.490 + +BOND N1 N2 N2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 N1 C10 +BOND C3 H3 C4 H4 C6 H6 +BOND C7 H7 C8 H8 C9 H9 +IC C5 C10 N1 N2 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI FTAZ 0.00 ! C8H6N2 Phthalazine, erh +GROUP +ATOM C1 CG2R61 0.340 +ATOM H1 HGR62 0.080 +ATOM N2 NG2R62 -0.490 +ATOM N3 NG2R62 -0.490 ! H4 H6 +ATOM C4 CG2R61 0.340 ! | | +ATOM H4 HGR62 0.080 ! C4 C6 +ATOM C5 CG2R61 0.070 ! // \ / \\ +ATOM C6 CG2R61 -0.115 ! N3 C5 C7--H7 +ATOM H6 HGR61 0.115 ! | || | +ATOM C7 CG2R61 -0.115 ! N2 C10 C8--H8 +ATOM H7 HGR61 0.115 ! \\ / \ // +ATOM C8 CG2R61 -0.115 ! C1 C9 +ATOM H8 HGR61 0.115 ! | | +ATOM C9 CG2R61 -0.115 ! H1 H9 +ATOM H9 HGR61 0.115 +ATOM C10 CG2R61 0.070 + +BOND C1 N2 N2 N3 N3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 C1 C10 +BOND C1 H1 C4 H4 C6 H6 +BOND C7 H7 C8 H8 C9 H9 +IC C5 C10 C1 N2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C10 N2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI QINZ 0.00 ! C8H6N2 Quinazoline, erh +GROUP +ATOM N1 NG2R62 -0.810 +ATOM C2 CG2R64 0.520 +ATOM H2 HGR62 0.140 +ATOM N3 NG2R62 -0.750 ! H4 H6 +ATOM C4 CG2R61 0.280 ! | | +ATOM H4 HGR62 0.130 ! C4 C6 +ATOM C5 CG2R61 0.020 ! // \ / \\ +ATOM C6 CG2R61 -0.115 ! N3 C5 C7--H7 +ATOM H6 HGR61 0.115 ! | || | +ATOM C7 CG2R61 -0.115 ! H2--C2 C10 C8--H8 +ATOM H7 HGR61 0.115 ! \\ / \ // +ATOM C8 CG2R61 -0.115 ! N1 C9 +ATOM H8 HGR61 0.115 ! | +ATOM C9 CG2R61 -0.115 ! H9 +ATOM H9 HGR61 0.115 +ATOM C10 CG2R61 0.470 + +BOND N1 C2 C2 N3 N3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 N1 C10 +BOND C2 H2 C4 H4 C6 H6 +BOND C7 H7 C8 H8 C9 H9 +IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC N1 N3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI QINX 0.00 ! C8H6N2 Quinoxaline, erh +GROUP +ATOM N1 NG2R60 -0.580 +ATOM C2 CG2R61 0.090 +ATOM H2 HGR62 0.160 +ATOM C3 CG2R61 0.090 ! H6 +ATOM H3 HGR62 0.160 ! | +ATOM N4 NG2R60 -0.580 ! N4 C6 +ATOM C5 CG2R61 0.330 ! // \ / \\ +ATOM C6 CG2R61 -0.115 ! H3--C3 C5 C7--H7 +ATOM H6 HGR61 0.115 ! | || | +ATOM C7 CG2R61 -0.115 ! H2--C2 C10 C8--H8 +ATOM H7 HGR61 0.115 ! \\ / \ // +ATOM C8 CG2R61 -0.115 ! N1 C9 +ATOM H8 HGR61 0.115 ! | +ATOM C9 CG2R61 -0.115 ! H9 +ATOM H9 HGR61 0.115 +ATOM C10 CG2R61 0.330 + +BOND N1 C2 C2 C3 C3 N4 N4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 N1 C10 +BOND C2 H2 C3 H3 C6 H6 +BOND C7 H7 C8 H8 C9 H9 +IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C10 C5 N4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 N4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 N4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI 18NFD 0.00 ! C8H6N2 1,8-naphthyridine, erh +GROUP +ATOM N1 NG2R62 -0.660 +ATOM C2 CG2R61 0.330 +ATOM H2 HGR62 0.090 +ATOM C3 CG2R61 -0.115 ! H4 H6 +ATOM H3 HGR61 0.115 ! | | +ATOM C4 CG2R61 -0.115 ! C4 C6 +ATOM H4 HGR61 0.115 ! // \ / \\ +ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7 +ATOM C6 CG2R61 -0.115 ! | || | +ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8 +ATOM C7 CG2R61 -0.115 ! \\ / \ // +ATOM H7 HGR61 0.115 ! N1 N9 +ATOM C8 CG2R61 0.330 +ATOM H8 HGR62 0.090 +ATOM N9 NG2R62 -0.660 +ATOM C10 CG2R64 0.480 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 N9 +BOND N9 C10 C5 C10 N1 C10 +BOND C2 H2 C3 H3 C4 H4 +BOND C6 H6 C7 H7 C8 H8 +IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C5 *C10 N9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 N9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 + +RESI PTID 0.00 ! C6H4N4 pteridine, erh +GROUP +ATOM N1 NG2R62 -0.710 +ATOM C2 CG2R64 0.500 +ATOM H2 HGR62 0.140 +ATOM N3 NG2R62 -0.700 ! H4 +ATOM C4 CG2R61 0.110 ! | +ATOM H4 HGR62 0.180 ! C4 N6 +ATOM C5 CG2R61 0.450 ! // \ / \\ +ATOM N6 NG2R60 -0.640 ! N3 C5 C7--H7 +ATOM C7 CG2R61 0.185 ! | || | +ATOM H7 HGR62 0.105 ! H2--C2 C10 C8--H8 +ATOM C8 CG2R61 0.320 ! \\ / \ // +ATOM H8 HGR62 0.090 ! N1 N9 +ATOM N9 NG2R62 -0.650 +ATOM C10 CG2R64 0.620 +! Manual init guess (analogy to PYZN, PYRM, PUR9 and PUR7) + +BOND N1 C2 C2 N3 N3 C4 C4 C5 +BOND C5 N6 N6 C7 C7 C8 C8 N9 +BOND N9 C10 C5 C10 N1 C10 +BOND C2 H2 C4 H4 C7 H7 C8 H8 +IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000 +IC N1 C5 *C10 N9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 N6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 N6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 N9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC N1 N3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 + +RESI ANTR 0.00 ! C14H10 Anthracene, kevo and erh +GROUP +ATOM C1 CG2R61 -0.115 +ATOM H1 HGR61 0.115 +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM C3 CG2R61 -0.115 +ATOM H3 HGR61 0.115 +ATOM C4 CG2R61 -0.115 +ATOM H4 HGR61 0.115 ! H4 H6 H8 +ATOM C5 CG2R61 0.000 ! | | | +ATOM C6 CG2R61 -0.115 ! C4 C6 C8 +ATOM H6 HGR61 0.115 ! // \ / \\ / \\ +ATOM C7 CG2R61 0.000 ! H3--C3 C5 C7 C9--H9 +ATOM C8 CG2R61 -0.115 ! | || | | +ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 +ATOM C9 CG2R61 -0.115 ! \\ / \ // \ // +ATOM H9 HGR61 0.115 ! C1 C13 C11 +ATOM C10 CG2R61 -0.115 ! | | | +ATOM H10 HGR61 0.115 ! H1 H13 H11 +ATOM C11 CG2R61 -0.115 +ATOM H11 HGR61 0.115 +ATOM C12 CG2R61 0.000 +ATOM C13 CG2R61 -0.115 +ATOM H13 HGR61 0.115 +ATOM C14 CG2R61 0.000 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 +BOND C11 C12 C12 C13 C13 C14 C14 C1 C5 C14 C7 C12 +BOND C1 H1 C2 H2 C3 H3 C4 H4 C6 H6 +BOND C8 H8 C9 H9 C10 H10 C11 H11 C13 H13 +IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C14 C13 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C14 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C14 C13 C12 0.0000 0.00 0.00 0.00 0.0000 +IC C13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C14 *C13 H13 0.0000 0.00 180.00 0.00 0.0000 + +RESI ACRD 0.00 ! C13H9N Acridine, erh +GROUP +ATOM C1 CG2R61 -0.115 +ATOM H1 HGR61 0.115 +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM C3 CG2R61 -0.115 +ATOM H3 HGR61 0.115 +ATOM C4 CG2R61 -0.115 +ATOM H4 HGR61 0.115 ! H4 H6 H8 +ATOM C5 CG2R61 0.000 ! | | | +ATOM C6 CG2R61 -0.115 ! C4 C6 C8 +ATOM H6 HGR61 0.115 ! // \ / \\ / \\ +ATOM C7 CG2R61 0.000 ! H3--C3 C5 C7 C9--H9 +ATOM C8 CG2R61 -0.115 ! | || | | +ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 +ATOM C9 CG2R61 -0.115 ! \\ / \ // \ // +ATOM H9 HGR61 0.115 ! C1 N13 C11 +ATOM C10 CG2R61 -0.115 ! | | +ATOM H10 HGR61 0.115 ! H1 H11 +ATOM C11 CG2R61 -0.115 +ATOM H11 HGR61 0.115 +ATOM C12 CG2R61 0.345 +ATOM N13 NG2R60 -0.690 +ATOM C14 CG2R61 0.345 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 +BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 +BOND C1 H1 C2 H2 C3 H3 C4 H4 C6 H6 +BOND C8 H8 C9 H9 C10 H10 C11 H11 +IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C14 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C14 N13 C12 0.0000 0.00 0.00 0.00 0.0000 +IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 + +RESI FENZ 0.00 ! C12H8N2 Phenazine, erh +GROUP +ATOM C1 CG2R61 -0.115 +ATOM H1 HGR61 0.115 +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM C3 CG2R61 -0.115 +ATOM H3 HGR61 0.115 +ATOM C4 CG2R61 -0.115 ! H4 H8 +ATOM H4 HGR61 0.115 ! | | +ATOM C5 CG2R61 0.320 ! C4 N6 C8 +ATOM N6 NG2R60 -0.640 ! // \ / \\ / \\ +ATOM C7 CG2R61 0.320 ! H3--C3 C5 C7 C9--H9 +ATOM C8 CG2R61 -0.115 ! | || | | +ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 +ATOM C9 CG2R61 -0.115 ! \\ / \ // \ // +ATOM H9 HGR61 0.115 ! C1 N13 C11 +ATOM C10 CG2R61 -0.115 ! | | +ATOM H10 HGR61 0.115 ! H1 H11 +ATOM C11 CG2R61 -0.115 +ATOM H11 HGR61 0.115 +ATOM C12 CG2R61 0.320 +ATOM N13 NG2R60 -0.640 +ATOM C14 CG2R61 0.320 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 N6 +BOND N6 C7 C7 C8 C8 C9 C9 C10 C10 C11 +BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 +BOND C1 H1 C2 H2 C3 H3 C4 H4 +BOND C8 H8 C9 H9 C10 H10 C11 H11 +IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C14 *C5 N6 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C5 N6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C14 N13 C12 0.0000 0.00 0.00 0.00 0.0000 +IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 +IC N6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 + +RESI FEOZ 0.00 ! C12H9NO Phenoxazine, erh & kevo +GROUP +ATOM C1 CG2R61 -0.115 +ATOM H1 HGR61 0.115 +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM C3 CG2R61 -0.115 +ATOM H3 HGR61 0.115 +ATOM C4 CG2R61 -0.115 ! H4 H8 +ATOM H4 HGR61 0.115 ! | | +ATOM C5 CG2R61 0.130 ! C4 O6 C8 +ATOM O6 OG3R60 -0.260 ! // \ / \ / \\ +ATOM C7 CG2R61 0.130 ! H3--C3 C5 C7 C9--H9 +ATOM C8 CG2R61 -0.115 ! | || || | +ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 +ATOM C9 CG2R61 -0.115 ! \\ / \ / \ // +ATOM H9 HGR61 0.115 ! C1 N13 C11 +ATOM C10 CG2R61 -0.115 ! | | | +ATOM H10 HGR61 0.115 ! H1 H13 H11 +ATOM C11 CG2R61 -0.115 +ATOM H11 HGR61 0.115 +ATOM C12 CG2R61 0.040 +ATOM N13 NG311 -0.470 +ATOM H13 HGPAM1 0.390 +ATOM C14 CG2R61 0.040 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 O6 +BOND O6 C7 C7 C8 C8 C9 C9 C10 C10 C11 +BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 +BOND C1 H1 C2 H2 C3 H3 C4 H4 +BOND C8 H8 C9 H9 C10 H10 C11 H11 N13 H13 +IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C14 *C5 O6 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C5 O6 C7 0.0000 0.00 -30.00 0.00 0.0000 +IC C5 C14 N13 C12 0.0000 0.00 30.00 0.00 0.0000 +IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 +IC O6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C14 *N13 H13 0.0000 0.00 120.00 0.00 0.0000 + +RESI FETZ 0.00 ! C12H9NS Phenothiazine, erh +GROUP +ATOM C1 CG2R61 -0.115 +ATOM H1 HGR61 0.115 +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM C3 CG2R61 -0.115 +ATOM H3 HGR61 0.115 +ATOM C4 CG2R61 -0.115 ! H4 H8 +ATOM H4 HGR61 0.115 ! | | +ATOM C5 CG2R61 0.130 ! C4 S6 C8 +ATOM S6 SG311 -0.240 ! // \ / \ / \\ +ATOM C7 CG2R61 0.130 ! H3--C3 C5 C7 C9--H9 +ATOM C8 CG2R61 -0.115 ! | || || | +ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 +ATOM C9 CG2R61 -0.115 ! \\ / \ / \ // +ATOM H9 HGR61 0.115 ! C1 N13 C11 +ATOM C10 CG2R61 -0.115 ! | | | +ATOM H10 HGR61 0.115 ! H1 H13 H11 +ATOM C11 CG2R61 -0.115 +ATOM H11 HGR61 0.115 +ATOM C12 CG2R61 -0.010 +ATOM N13 NG311 -0.360 +ATOM H13 HGPAM1 0.360 +ATOM C14 CG2R61 -0.010 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 S6 +BOND S6 C7 C7 C8 C8 C9 C9 C10 C10 C11 +BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 +BOND C1 H1 C2 H2 C3 H3 C4 H4 +BOND C8 H8 C9 H9 C10 H10 C11 H11 N13 H13 +IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 1.4300 +IC C4 C14 *C5 S6 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C5 S6 C7 0.0000 0.00 -30.00 99.00 0.0000 +IC C5 C14 N13 C12 0.0000 0.00 30.00 114.00 1.4300 +IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C12 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C14 *N13 H13 0.0000 0.00 120.00 0.00 0.0000 + +RESI DIOL 0.000 ! C3H6O2 1,3-Dioxolane, erh +GROUP +ATOM O1 OG3C51 -0.40 +ATOM C2 CG3C52 0.16 ! H42 +ATOM H21 HGA2 0.09 ! / +ATOM H22 HGA2 0.09 ! O3----C4--H41 +ATOM O3 OG3C51 -0.40 ! | | +ATOM C4 CG3C52 0.05 ! H21--C2 C5--H51 +ATOM H41 HGA2 0.09 ! / \ / \ +ATOM H42 HGA2 0.09 ! H22 O1 H52 +ATOM C5 CG3C52 0.05 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND O1 C2 C2 O3 O3 C4 +BOND C4 C5 C5 O1 +BOND C2 H21 C2 H22 C4 H41 C4 H42 +BOND C5 H51 C5 H52 +IC C4 C5 O1 C2 0.0000 0.00 30.00 0.00 0.0000 +IC O1 C5 C4 O3 0.0000 0.00 0.00 0.00 0.0000 +IC O1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC O3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC O3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC O1 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 + +RESI IMDP 1.000 ! C3H9N2 Imidazolidine protonated, erh and kevo +GROUP +ATOM N1 NG3C51 -0.89 !>=.89 +ATOM H1 HGP1 0.50 !<=.50 +ATOM C2 CG3C54 0.16 +ATOM H21 HGA2 0.28 ! H32 H42 +ATOM H22 HGA2 0.28 ! \(+) / +ATOM N3 NG3P2 -0.89 ! H31--N3----C4--H41 +ATOM H31 HGP2 0.54 !x | | +ATOM H32 HGP2 0.54 !xH21--C2 C5--H51 +ATOM C4 CG3C54 -0.22 ! / \ / \ +ATOM H41 HGA2 0.28 ! H22 N1 H52 +ATOM H42 HGA2 0.28 ! | +ATOM C5 CG3C52 -0.04 ! H1 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND N1 H1 C2 H21 C2 H22 N3 H31 N3 H32 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 C2 C2 N3 C4 C5 C5 N1 N3 C4 +IC C2 N3 C4 C5 0.0000 0.00 -20.00 0.00 0.0000 +IC N3 C4 C5 N1 0.0000 0.00 40.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *N3 H31 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *N3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC N3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC N3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 N3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC N1 N3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 + +RESI PRZP 1.000 ! C3H9N2 Pyrazolidine protonated, kevo +GROUP +ATOM N1 NG3C51 -0.47 +ATOM H1 HGP1 0.35 +ATOM N2 NG3P2 -0.18 ! H32 H42 +ATOM H21 HGP2 0.37 ! \ / +ATOM H22 HGP2 0.37 ! H31--C3----C4--H41 +ATOM C3 CG3C54 -0.30 ! | | +ATOM H31 HGA2 0.28 ! H21--N2(+) C5--H51 +ATOM H32 HGA2 0.28 ! / \ / \ +ATOM C4 CG3C52 -0.18 ! H22 N1 H52 +ATOM H41 HGA2 0.09 ! | +ATOM H42 HGA2 0.09 ! H1 +ATOM C5 CG3C52 0.12 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND N1 H1 N2 H21 N2 H22 C3 H31 C3 H32 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +BOND N1 N2 N2 C3 C4 C5 C5 N1 C3 C4 +IC N2 C3 C4 C5 0.0000 0.00 -20.00 0.00 0.0000 +IC C3 C4 C5 N1 0.0000 0.00 40.00 0.00 0.0000 +IC N2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC C4 N2 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 N2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C3 *N2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C3 *N2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 + +RESI QINU 1.00 ! C7H14N Quinuclidine, kevo +GROUP +ATOM N1 NG3P1 0.13 +ATOM H1 HGP2 0.19 +ATOM C2 CG324 0.03 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C6 CG324 0.03 +ATOM H61 HGA2 0.09 ! C5---C6 +ATOM H62 HGA2 0.09 ! / \ (+) +ATOM C7 CG324 0.03 ! H4--C4--C8-C7--N1--H1 +ATOM H71 HGA2 0.09 ! \ / +ATOM H72 HGA2 0.09 ! C3---C2 +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG311 -0.04 +ATOM H4 HGA1 0.09 +ATOM C5 CG321 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +ATOM C8 CG321 -0.18 +ATOM H81 HGA2 0.09 +ATOM H82 HGA2 0.09 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 N1 N1 C7 C7 C8 C8 C4 +BOND N1 H1 C4 H4 +BOND C2 H21 C2 H22 C3 H31 C3 H32 +BOND C5 H51 C5 H52 C6 H61 C6 H62 +BOND C7 H71 C7 H72 C8 H81 C8 H82 +IC C6 N1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 +IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N1 C6 C5 0.0000 0.00 -60.00 0.00 0.0000 +IC C2 C6 *N1 C7 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C6 *N1 H1 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 N1 C7 C8 0.0000 0.00 -60.00 0.00 0.0000 +IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 N1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 N1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 N1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C8 *C7 H71 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C8 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000 +IC C7 C4 *C8 H81 0.0000 0.00 120.00 0.00 0.0000 +IC C7 C4 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000 + +RESI NORB 0.00 ! C7H12 Norbornane, kevo +GROUP +ATOM C1 CG3RC1 -0.09 +ATOM H1 HGA1 0.09 +ATOM C2 CG3C52 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG3C52 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 ! C5---C6 +ATOM C4 CG3RC1 -0.09 ! / \ +ATOM H4 HGA1 0.09 ! H4--C4---C7---C1--H1 +ATOM C5 CG3C52 -0.18 ! \ / +ATOM H51 HGA2 0.09 ! C3---C2 +ATOM H52 HGA2 0.09 +ATOM C6 CG3C52 -0.18 +ATOM H61 HGA2 0.09 +ATOM H62 HGA2 0.09 +ATOM C7 CG3C52 -0.18 +ATOM H71 HGA2 0.09 +ATOM H72 HGA2 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C1 C1 C7 C7 C4 +BOND C1 H1 C4 H4 C7 H71 C7 H72 +BOND C2 H21 C2 H22 C3 H31 C3 H32 +BOND C5 H51 C5 H52 C6 H61 C6 H62 +IC C6 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C1 C6 C5 0.0000 0.00 -60.00 0.00 0.0000 +IC C2 C6 *C1 C7 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C6 *C1 H1 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C4 *C7 H71 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C4 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 + +RESI ADAM 0.00 ! C10H16 Adamantane, kevo and erh +GROUP +ATOM C1 CG311 -0.09 +ATOM H1 HGA1 0.09 +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG311 -0.09 +ATOM H3 HGA1 0.09 +ATOM C4 CG321 -0.18 +ATOM H41 HGA2 0.09 ! _C1_ +ATOM H42 HGA2 0.09 ! _- \ -_ +ATOM C5 CG311 -0.09 ! C2 \ C8 +ATOM H5 HGA1 0.09 ! | C10 | +ATOM C6 CG321 -0.18 ! | | | +ATOM H61 HGA2 0.09 ! C3_ |_C7 +ATOM H62 HGA2 0.09 ! \ -_ _+ \ +ATOM C7 CG311 -0.09 ! \ C9 | \ +ATOM H7 HGA1 0.09 ! \ C5_ \ +ATOM C8 CG321 -0.18 ! \ / -_ \ +ATOM H81 HGA2 0.09 ! C4 -C6 +ATOM H82 HGA2 0.09 +ATOM C9 CG321 -0.18 +ATOM H91 HGA2 0.09 +ATOM H92 HGA2 0.09 +ATOM C10 CG321 -0.18 +ATOM H101 HGA2 0.09 +ATOM H102 HGA2 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C1 +BOND C3 C9 C9 C7 C5 C10 C10 C1 +BOND C1 H1 C3 H3 C5 H5 C7 H7 +BOND C2 H21 C2 H22 C4 H41 C4 H42 +BOND C6 H61 C6 H62 C8 H81 C8 H82 +BOND C9 H91 C9 H92 C10 H101 C10 H102 +IC C1 C2 C3 C9 0.0000 0.00 -60.00 0.00 0.0000 +IC C3 C2 C1 C8 0.0000 0.00 60.00 0.00 0.0000 +IC C2 C1 C8 C7 0.0000 0.00 -60.00 0.00 0.0000 +IC C2 C9 *C3 C4 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C9 *C3 H3 0.0000 0.00 120.00 0.00 0.0000 +IC C9 C8 *C7 C6 0.0000 0.00 -120.00 0.00 0.0000 +IC C9 C8 *C7 H7 0.0000 0.00 120.00 0.00 0.0000 +IC C8 C2 *C1 C10 0.0000 0.00 -120.00 0.00 0.0000 +IC C8 C2 *C1 H1 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 -60.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 +IC C7 C1 *C8 H81 0.0000 0.00 120.00 0.00 0.0000 +IC C7 C1 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C7 *C9 H91 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C7 *C9 H92 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C1 *C10 H101 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C1 *C10 H102 0.0000 0.00 -120.00 0.00 0.0000 + +RESI AZUL 0.00 ! C10H8 azulene, kevo +!QM has exteremly low freq for 7-ring. In CHARMM, it's way too rigid, +!despite drastically pulling down all force constants. However, +!The final result is more or less in line with naftalene (NAFT). +GROUP +ATOM C1 CG2R51 -0.30 +ATOM H1 HGR51 0.20 +ATOM C2 CG2R51 -0.17 +ATOM H2 HGR51 0.20 +ATOM C3 CG2R51 -0.30 ! H5 +ATOM H3 HGR51 0.20 ! H3 | H6 +ATOM C4 CG2RC7 0.07 ! | C5-_ / +ATOM C5 CG2R71 -0.24 ! C3-_ // -C6 +ATOM H5 HGR71 0.23 ! // -C4 \\ +ATOM C6 CG2R71 -0.15 ! H2--C2 | C7--H7 +ATOM H6 HGR71 0.18 ! \ _=C10 / +ATOM C7 CG2R71 -0.22 ! C1=- \ _=C8 +ATOM H7 HGR71 0.21 ! | C9=- \ +ATOM C8 CG2R71 -0.15 ! H1 | H8 +ATOM H8 HGR71 0.18 ! H9 +ATOM C9 CG2R71 -0.24 +ATOM H9 HGR71 0.23 +ATOM C10 CG2RC7 0.07 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C10 C1 C4 C10 +BOND C1 H1 C2 H2 C3 H3 C5 H5 +BOND C6 H6 C7 H7 C8 H8 C9 H9 +IC C4 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C10 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C4 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C10 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +!End continuation of Maybridge list, kevo and erh, jun2008 + +!Team Sugar, og, jun2008 +RESI AMOL -1.00 ! C4H7O4 alpha-methoxy-lactic acid, og +GROUP +ATOM C1 CG301 0.30 ! CT1 HM1 HM2 HM3 +ATOM C2 CG2O3 0.30 ! CC \ | / +ATOM OH OG311 -0.65 ! OH1 CM +ATOM HO HGP1 0.42 ! H | +ATOM OM OG301 -0.34 ! ethers OM O1 (-) +ATOM CM CG331 -0.10 ! CT3 | / +ATOM HM1 HGA3 0.09 ! HA OH--C1--C2 +ATOM HM2 HGA3 0.09 ! HA / | \\ +ATOM HM3 HGA3 0.09 ! HA HO | O2 +ATOM O1 OG2D2 -0.60 ! OC H01--C0 +ATOM O2 OG2D2 -0.60 ! OC | \ +GROUP ! H02 H03 +ATOM C0 CG331 -0.27 ! CT3 +ATOM H01 HGA3 0.09 ! HA +ATOM H02 HGA3 0.09 ! HA +ATOM H03 HGA3 0.09 ! HA +BOND C1 OH OH HO C1 OM C1 C0 +BOND C1 C2 C2 O1 +BOND C0 H01 C0 H02 C0 H03 +BOND OM CM +BOND CM HM1 CM HM2 CM HM3 +BOND C2 O2 +IMPR C2 O2 O1 C1 +IC C2 C1 OM CM 1.5530 103.90 -179.96 113.60 1.4233 +IC OM C2 *C1 C0 1.4292 103.90 120.03 110.17 1.5625 +IC OM C2 *C1 OH 1.4292 103.90 -122.26 107.58 1.4253 +IC C2 C1 OH HO 1.5530 107.58 -175.04 105.92 0.9600 +IC C1 OM CM HM1 1.4292 113.60 51.98 110.67 1.1100 +IC HM1 OM *CM HM2 1.1100 110.67 -121.80 110.69 1.1095 +IC HM1 OM *CM HM3 1.1100 110.67 119.24 109.06 1.1099 +IC OH C1 C2 O1 1.4253 107.58 116.60 118.67 1.2616 +IC O1 C1 *C2 O2 1.2616 118.67 -179.94 118.34 1.2627 +IC OH C1 C0 H01 1.4253 108.18 -61.82 109.95 1.1112 +IC H01 C1 *C0 H02 1.1112 109.95 -118.40 109.70 1.1104 +IC H01 C1 *C0 H03 1.1112 109.95 120.36 111.60 1.1074 +PATC FIRS NONE LAST NONE +!End team Sugar, og, jun2008 + +!Opioid preparation, kevo, jun2008 +RESI CHXE 0.00 ! C6H10 cyclohexene, kevo +GROUP ! Based on RESI TMCH . +ATOM C1 CG321 -0.18 ! We don't really want to optimize it. +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM C2 CG321 -0.18 ! H11 H12 +ATOM H21 HGA2 0.09 ! \ / +ATOM H22 HGA2 0.09 ! H21 C1 H6 +ATOM C3 CG321 -0.18 ! \ / \ / +ATOM H31 HGA2 0.09 ! H22-C2 C6 +ATOM H32 HGA2 0.09 ! | || +ATOM C4 CG321 -0.18 ! H31-C3 C5 +ATOM H41 HGA2 0.09 ! / \ / \ +ATOM H42 HGA2 0.09 ! H32 C4 H5 +ATOM C5 CG2D1 -0.15 ! / \ +ATOM H5 HGA4 0.15 ! H41 H42 +ATOM C6 CG2D1 -0.15 +ATOM H6 HGA4 0.15 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 +BOND C6 H6 C1 H11 C1 H12 C2 H21 C2 H22 +BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H5 + +IC C1 C2 C3 C4 0.00 0.00 -63.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 46.0 0.00 0.00 +IC C3 C4 C5 C6 0.00 0.00 -13.0 0.00 0.00 +IC C6 C2 *C1 H11 0.00 0.00 120.0 0.00 0.00 +IC C6 C2 *C1 H12 0.00 0.00 -120.0 0.00 0.00 +IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 +IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 +IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00 +IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 +IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00 +IC C4 C6 *C5 H5 0.00 0.00 180.0 0.00 0.00 +IC C1 C5 *C6 H6 0.00 0.00 180.0 0.00 0.00 +PATCH FIRST NONE LAST NONE + +RESI 2DHF 0.000 ! C4H6O 2,3-dihydrofuran, kevo +GROUP +ATOM O1 OG3C51 -0.33 +ATOM C2 CG2R51 -0.06 +ATOM H2 HGR52 0.20 ! H3 H41 H42 +ATOM C3 CG2R51 -0.41 ! \ | / +ATOM H3 HGR51 0.24 ! C3----C4 +ATOM C4 CG3C52 -0.08 ! || | +ATOM H41 HGA2 0.09 ! C2 C5--H51 +ATOM H42 HGA2 0.09 ! / \ / \ +ATOM C5 CG3C52 0.08 ! H2 O1 H52 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 O1 +BOND C2 H2 C3 H3 +BOND C4 H41 C4 H42 C5 H51 C5 H52 +IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 +IC C3 O1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 +IC O1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC O1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 +!End opioid preparation, kevo, jun2008 + +!Compounds for GSK/IBM collaboration, kevo, jun2008 +RESI 9MAD 0.00 ! C6H7N5 9-Methyl-Adenine, kevo for gsk/ibm +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +GROUP +ATOM N9 NG2R51 -0.05 ! H61 H62 +ATOM C5 CG2RC0 0.28 ! \ / +ATOM N7 NG2R50 -0.71 ! N6 +ATOM C8 CG2R53 0.34 ! | +ATOM H8 HGR52 0.12 ! C6 +ATOM N1 NG2R62 -0.74 ! // \ +ATOM C2 CG2R64 0.50 ! N1 C5--N7\\ +ATOM H2 HGR62 0.13 ! | || C8-H8 +ATOM N3 NG2R62 -0.75 ! C2 C4--N9/ +ATOM C4 CG2RC0 0.43 ! / \\ / \ +ATOM C6 CG2R64 0.46 ! H2 N3 C1--H13 +ATOM N6 NG2S3 -0.77 ! / \ +ATOM H61 HGP4 0.38 ! H11 H12 +ATOM H62 HGP4 0.38 + +BOND C1 N9 C1 H11 C1 H12 C1 H13 +BOND N9 C4 N9 C8 C4 N3 +BOND C2 N1 C6 N6 +BOND N6 H61 N6 H62 C6 C5 C5 N7 +BOND C8 H8 C2 H2 +DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 +IMPR C6 C5 N1 N6 +IMPR N6 H62 H61 C6 +IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 +IC C4 C8 *N9 C1 0.0 0.0 180.0 0.0 0.0 +IC C4 N9 C1 H11 0.0 0.0 180.0 0.0 0.0 +IC N9 H11 *C1 H12 0.0 0.0 120.0 0.0 0.0 +IC N9 H11 *C1 H13 0.0 0.0 -120.0 0.0 0.0 +IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 +IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 +IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 +IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 +IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 +IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 +IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 +IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 +IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 +IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 +IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 + +RESI 1MTH 0.00 ! C6H8N2O2 1-Methyl-Thymine, kevo for gsk/ibm +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +GROUP +ATOM N1 NG2R61 -0.34 ! H51 O4 +ATOM C6 CG2R62 0.17 ! | || +ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 +ATOM C2 CG2R63 0.51 ! | \ / \ / +ATOM O2 OG2D4 -0.41 ! H53 C5 N3 +ATOM N3 NG2R61 -0.46 ! || | +ATOM H3 HGP1 0.36 ! H6-C6 C2 +ATOM C4 CG2R63 0.50 ! \ / \\ +ATOM O4 OG2D4 -0.45 ! N1 O2 +ATOM C5 CG2R62 -0.15 ! | +ATOM C5M CG331 -0.11 ! H11--C1--H13 +ATOM H51 HGA3 0.07 ! | +ATOM H52 HGA3 0.07 ! H12 +ATOM H53 HGA3 0.07 + +BOND C1 N1 C1 H11 C1 H12 C1 H13 +BOND N1 C2 N1 C6 +BOND C2 N3 N3 H3 N3 C4 C4 C5 C6 H6 +BOND C5 C5M C5M H51 C5M H52 C5M H53 +DOUBLE C2 O2 C4 O4 C5 C6 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 +IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 +IC C2 C6 *N1 C1 0.0 0.0 180.0 0.0 0.0 +IC C2 N1 C1 H11 0.0 0.0 180.0 0.0 0.0 +IC N1 H11 *C1 H12 0.0 0.0 120.0 0.0 0.0 +IC N1 H11 *C1 H13 0.0 0.0 -120.0 0.0 0.0 +IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 +IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 +IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 +IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 +IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 +IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 +IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 +IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 +IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 +IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 + +RESI PROH 0.00 ! C3H8O n-propanol, kevo for gsk/ibm +GROUP +ATOM O1 OG311 -0.65 +ATOM HO1 HGP1 0.42 +ATOM C1 CG321 0.05 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND O1 HO1 O1 C1 C1 H11 C1 H12 +BOND C1 C2 C2 H21 C2 H22 +BOND C2 C3 C3 H31 C3 H32 C3 H33 +IC C1 C2 C3 H33 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000 +IC O1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC O1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 + +RESI PRSH 0.00 ! C3H8S n-thiopropanol, kevo for gsk/ibm +GROUP +ATOM S1 SG311 -0.23 +ATOM HS1 HGP3 0.16 +ATOM C1 CG321 -0.11 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND S1 HS1 S1 C1 C1 H11 C1 H12 +BOND C1 C2 C2 H21 C2 H22 +BOND C2 C3 C3 H31 C3 H32 C3 H33 +IC C1 C2 C3 H33 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C2 C1 S1 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C1 S1 HS1 0.0000 0.00 180.00 0.00 0.0000 +IC S1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC S1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 + +RESI 2BOH 0.00 ! C4H10O (S)-2-butanol, kevo for gsk/ibm +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +GROUP +ATOM O2 OG311 -0.65 +ATOM HO2 HGP1 0.42 +ATOM C2 CG311 0.14 +ATOM H2 HGA1 0.09 +GROUP +ATOM C3 CG321 -0.18 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 C2 C1 H11 C1 H12 C1 H13 +BOND O2 HO2 O2 C2 C2 H2 +BOND C2 C3 C3 H31 C3 H32 +BOND C3 C4 C4 H41 C4 H42 C4 H43 +IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C2 C1 H13 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 O2 0.0000 0.00 -120.00 0.00 0.0000 ! S +IC C1 C3 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 ! S +IC C3 C2 O2 HO2 0.0000 0.00 180.00 0.00 0.0000 +IC H13 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC H13 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 + +RESI NEOP 0.00 ! C5H12 neopentane, kevo for gsk/ibm +GROUP +ATOM C CG301 0.00 +ATOM C1 CG331 -0.27 +ATOM C2 CG331 -0.27 +ATOM C3 CG331 -0.27 ! H32 +ATOM C4 CG331 -0.27 ! | +ATOM H11 HGA3 0.09 ! H31-C3-H33 +ATOM H12 HGA3 0.09 ! H23 | H41 +ATOM H13 HGA3 0.09 ! | | | +ATOM H21 HGA3 0.09 ! H22-C2------C------C4-H42 +ATOM H22 HGA3 0.09 ! | | | +ATOM H23 HGA3 0.09 ! H21 | H43 +ATOM H31 HGA3 0.09 ! H11-C1-H13 +ATOM H32 HGA3 0.09 ! | +ATOM H33 HGA3 0.09 ! H12 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C C1 C C2 C C3 C C4 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 H43 +IC C2 C C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C2 C1 *C C3 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C2 C1 *C C4 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C3 C C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C4 C C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C1 C C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI MCPE 0.00 ! C6H12 methylcyclopentane, kevo for gsk/ibm +GROUP +ATOM C1 CG3C52 -0.18 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM C2 CG3C52 -0.18 ! H61 H62 +ATOM H21 HGA2 0.09 ! \ / +ATOM H22 HGA2 0.09 ! H51 C6--H63 +ATOM C3 CG3C52 -0.18 ! \ / +ATOM H31 HGA2 0.09 ! H41 C5 H11 +ATOM H32 HGA2 0.09 ! \ / \ / +ATOM C4 CG3C52 -0.18 ! H42--C4 C1--H12 +ATOM H41 HGA2 0.09 ! | | +ATOM H42 HGA2 0.09 ! H31--C3----C2--H21 +ATOM C5 CG3C51 -0.09 ! | | +ATOM H51 HGA1 0.09 ! H32 H22 +GROUP +ATOM C6 CG331 -0.27 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 +BOND C1 H11 C1 H12 C2 H21 C2 H22 +BOND C3 H31 C3 H32 C4 H41 C4 H42 +BOND C5 H51 C5 C6 C6 H61 C6 H62 C6 H63 +IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 -20.0 0.00 0.0000 ! equatorial +IC C3 C4 C5 C1 0.0000 0.00 40.0 0.00 0.0000 ! equatorial +IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 +IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 +IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C1 *C5 C6 0.0000 0.00 240.0 0.00 0.0000 +IC C4 C5 C6 H63 0.0000 0.00 180.0 0.00 0.0000 +IC C5 H63 *C6 H61 0.0000 0.00 120.0 0.00 0.0000 +IC C5 H63 *C6 H62 0.0000 0.00 240.0 0.00 0.0000 + +RESI DMTF 0.00 ! C6H12O (S,R)-dimethyl-tetrahydrofuran +GROUP +ATOM O4' OG3C51 -0.40 +ATOM C1' CG3C51 0.11 +ATOM C2' CG3C52 -0.18 ! H52 H53 H11 H12 +ATOM C3' CG3C52 -0.18 ! \ / \ / +ATOM C4' CG3C51 0.11 ! H51--C5 O4' C1--H13 +ATOM H11' HGA1 0.09 ! \ / \ / +ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H11' +ATOM H22' HGA2 0.09 ! | | +ATOM H31' HGA2 0.09 ! H31'--C3'----C2'--H21' +ATOM H32' HGA2 0.09 ! / \ +ATOM H42' HGA1 0.09 ! H32' H22' +GROUP +ATOM C5 CG331 -0.27 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5 +BOND C1' H11' C2' H21' C2' H22' C3' H31' C3' H32' +BOND C4' H42' C5 H51 C5 H52 C5 H53 +BOND C1' C1 C1 H11 C1 H12 C1 H13 +IC C4' O4' C1' C2' 0.0000 0.00 -40.00 0.00 0.0000 ! equatorial +IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 ! S +IC C2' O4' *C1' C1 0.0000 0.00 -120.00 0.00 0.0000 ! S +IC O4' C1' C2' C3' 0.0000 0.00 20.00 0.00 0.0000 ! equatorial +IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 +IC C4' C2' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 +IC C4' C2' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000 +IC C3' O4' *C4' C5 0.0000 0.00 120.00 0.00 0.0000 ! R +IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 ! R +IC O4' C4' C5 H51 0.0000 0.00 180.00 0.00 0.0000 +IC H51 C4' *C5 H52 0.0000 0.00 120.00 0.00 0.0000 +IC H51 C4' *C5 H53 0.0000 0.00 -120.00 0.00 0.0000 +IC O4' C1' C1 H13 0.0000 0.00 180.00 0.00 0.0000 +IC C1' H13 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C1' H13 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 + +RESI TOLU 0.00 ! C7H8 toluene, copied from pedro/toppar_aromatics.str for gsk/ibm +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 +ATOM CD1 CG2R61 -0.115 ! HD1 HE1 +ATOM HD1 HGR61 0.115 ! | | +ATOM CD2 CG2R61 -0.115 ! CD1--CE1 H11 +ATOM HD2 HGR61 0.115 ! / \ / +ATOM CE1 CG2R61 -0.115 ! HG--CG CZ--CT--H12 +ATOM HE1 HGR61 0.115 ! \ / \ +ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13 +ATOM HE2 HGR61 0.115 ! | | +ATOM CZ CG2R61 0.000 ! HD2 HE2 +ATOM CT CG331 -0.270 +ATOM H11 HGA3 0.090 +ATOM H12 HGA3 0.090 +ATOM H13 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ CT +BOND CT H11 CT H12 CT H13 +IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 +IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000 +IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100 +IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100 +IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100 + +RESI BBEN 0.00 ! C10H14 butylbenzene, kevo for gsk/ibm +GROUP +ATOM CG CG2R61 0.000 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CZ CG2R61 -0.115 +ATOM HZ HGR61 0.115 +GROUP +ATOM C1 CG321 -0.18 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 ! HD1 HE1 +ATOM C2 CG321 -0.18 ! | | +ATOM H21 HGA2 0.09 ! H41 H31 H21 H11 CD1--CE1 +ATOM H22 HGA2 0.09 ! | | | | / \ +ATOM C3 CG321 -0.18 ! H43--C4---C3---C2---C1---CG CZ--HZ +ATOM H31 HGA2 0.09 ! | | | | \ / +ATOM H32 HGA2 0.09 ! H42 H32 H22 H12 CD2--CE2 +ATOM C4 CG331 -0.27 ! | | +ATOM H41 HGA3 0.09 ! HD2 HE2 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG C1 C1 C2 C2 C3 C3 C4 +BOND CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ +BOND C1 H11 C1 H12 C2 H21 C2 H22 +BOND C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 +IC CG CD1 CE1 CZ 0.0000 0.00 0.00 0.00 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.00 0.00 0.00 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 +IC CD1 CD2 *CG C1 0.0000 0.00 180.00 0.00 0.0000 +IC CD2 CG C1 C2 0.0000 0.00 90.00 0.00 0.0000 +IC CG C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 +IC CE1 CE2 *CZ HZ 0.0000 0.00 180.00 0.00 0.0000 +IC CG C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC CG C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 + +RESI OXYL 0.00 ! C8H10 o-xylene, kevo for gsk/ibm +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 ! HD1 HE1 +ATOM HD2 HGR61 0.115 ! | | +ATOM CE1 CG2R61 -0.115 ! CD1--CE1 H11 +ATOM HE1 HGR61 0.115 ! / \ / +ATOM CE2 CG2R61 0.000 ! HG--CG CZ--C1--H12 +ATOM CZ CG2R61 0.000 ! \ / \ +ATOM C1 CG331 -0.270 ! CD2--CE2 H13 +ATOM H11 HGA3 0.090 ! | \ +ATOM H12 HGA3 0.090 ! HD2 C2--H21 +ATOM H13 HGA3 0.090 ! | \ +ATOM C2 CG331 -0.270 ! H23 H22 +ATOM H21 HGA3 0.090 +ATOM H22 HGA3 0.090 +ATOM H23 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 C2 CZ C1 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 +IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 C2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 +IC CE1 CZ C1 H11 1.4000 120.00 0.00 109.50 1.1100 +IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 +IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 +IC CZ CE2 C2 H21 1.4000 120.00 180.00 109.50 1.1100 +IC CE2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100 +IC CE2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100 + +RESI MXYL 0.00 ! C8H10 m-xylene, kevo for gsk/ibm +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 0.000 ! HD1 HE1 +ATOM CE1 CG2R61 -0.115 ! | | +ATOM HE1 HGR61 0.115 ! CD1--CE1 H11 +ATOM CE2 CG2R61 -0.115 ! / \ / +ATOM HE2 HGR61 0.115 ! HG--CG CZ--C1--H12 +ATOM CZ CG2R61 0.000 ! \ / \ +ATOM C1 CG331 -0.270 ! CD2--CE2 H13 +ATOM H11 HGA3 0.090 ! / \ +ATOM H12 HGA3 0.090 ! H21--C2 HE2 +ATOM H13 HGA3 0.090 ! / | +ATOM C2 CG331 -0.270 ! H22 H23 +ATOM H21 HGA3 0.090 +ATOM H22 HGA3 0.090 +ATOM H23 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 C2 CE1 HE1 +BOND CE2 HE2 CZ C1 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 +IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 C2 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 +IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100 +IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 +IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 +IC CE2 CD2 C2 H21 1.4000 120.00 -90.00 109.50 1.1100 +IC CD2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100 +IC CD2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100 + +RESI PXYL 0.00 ! C8H10 p-xylene, kevo for gsk/ibm +GROUP +ATOM CG CG2R61 0.000 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 ! HD1 HE1 +ATOM HE1 HGR61 0.115 ! | | +ATOM CE2 CG2R61 -0.115 ! H21 CD1--CE1 H11 +ATOM HE2 HGR61 0.115 ! \ / \ / +ATOM CZ CG2R61 0.000 ! H22--C2--CG CZ--C1--H12 +ATOM C1 CG331 -0.270 ! / \ / \ +ATOM H11 HGA3 0.090 ! H23 CD2--CE2 H13 +ATOM H12 HGA3 0.090 ! | | +ATOM H13 HGA3 0.090 ! HD2 HE2 +ATOM C2 CG331 -0.270 +ATOM H21 HGA3 0.090 +ATOM H22 HGA3 0.090 +ATOM H23 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG C2 CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ C1 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 +IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CD2 *CG C2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 +IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100 +IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 +IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 +IC CD2 CG C2 H21 1.4000 120.00 -90.00 109.50 1.1100 +IC CG H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100 +IC CG H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100 + +RESI PSCU 0.00 ! C9H12 pseudocumene (1,2,4-trimethylbenzene), kevo for gsk/ibm +GROUP +ATOM CG CG2R61 0.000 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 ! HD1 HE1 +ATOM HE1 HGR61 0.115 ! | | +ATOM CE2 CG2R61 0.000 ! H31 CD1--CE1 H11 +ATOM CZ CG2R61 0.000 ! \ / \ / +ATOM C1 CG331 -0.270 ! H32--C3--CG CZ--C1--H12 +ATOM H11 HGA3 0.090 ! / \ / \ +ATOM H12 HGA3 0.090 ! H33 CD2--CE2 H13 +ATOM H13 HGA3 0.090 ! | \ +ATOM C2 CG331 -0.270 ! HD2 C2--H21 +ATOM H21 HGA3 0.090 ! | \ +ATOM H22 HGA3 0.090 ! H23 H22 +ATOM H23 HGA3 0.090 +ATOM C3 CG331 -0.270 +ATOM H31 HGA3 0.090 +ATOM H32 HGA3 0.090 +ATOM H33 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG C3 CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 C2 CZ C1 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 +IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CD2 *CG C3 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 C2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 +IC CE1 CZ C1 H11 1.4000 120.00 0.00 109.50 1.1100 +IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 +IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 +IC CZ CE2 C2 H21 1.4000 120.00 180.00 109.50 1.1100 +IC CE2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100 +IC CE2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100 +IC CD2 CG C3 H31 1.4000 120.00 90.00 109.50 1.1100 +IC CG H31 *C3 H32 1.5000 109.50 120.00 109.50 1.1100 +IC CG H31 *C3 H33 1.5000 109.50 -120.00 109.50 1.1100 + +RESI PCRO 0.00 ! C7H8O p-cresol, kevo for gsk/ibm +GROUP +ATOM CG CG2R61 0.110 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 ! HD1 HE1 +ATOM HE1 HGR61 0.115 ! | | +ATOM CE2 CG2R61 -0.115 ! CD1--CE1 H11 +ATOM HE2 HGR61 0.115 ! / \ / +ATOM CZ CG2R61 0.000 ! H2--O2--CG CZ--C1--H12 +ATOM C1 CG331 -0.270 ! \ / \ +ATOM H11 HGA3 0.090 ! CD2--CE2 H13 +ATOM H12 HGA3 0.090 ! | | +ATOM H13 HGA3 0.090 ! HD2 HE2 +ATOM O2 OG311 -0.530 +ATOM H2 HGP1 0.420 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG O2 CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ C1 O2 H2 +BOND C1 H11 C1 H12 C1 H13 +IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 +IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CD2 *CG O2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 +IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100 +IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 +IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 +IC CD2 CG O2 H2 1.4000 120.00 0.00 109.50 0.9600 + +RESI PNPO 0.000 ! C6H5NO3 p-nitrophenol, kevo for gsk/ibm +GROUP +ATOM C1 CG2R61 -0.18 +ATOM H1 HGR61 0.16 +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 ! H5 H4 +ATOM C3 CG2R61 0.110 ! \ ___ / +ATOM O3 OG311 -0.53 ! O6A C5---C4 +ATOM H3 HGP1 0.42 ! \ + / \ +ATOM C4 CG2R61 -0.115 ! - N6--C6 C3--O3--H3 +ATOM H4 HGR61 0.115 ! / \\ // +ATOM C5 CG2R61 -0.18 ! O6B C1---C2 +ATOM H5 HGR61 0.16 ! / \ +ATOM C6 CG2R61 0.32 ! H1 H2 +ATOM N6 NG2O1 0.40 +ATOM O6A OG2N1 -0.34 +ATOM O6B OG2N1 -0.34 + +BOND C1 H1 C1 C2 C2 H2 C2 C3 C3 O3 +BOND O3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 +BOND C6 C1 C6 N6 N6 O6A N6 O6B +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 O3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C1 *C6 N6 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C6 N6 O6A 0.0000 0.00 180.00 0.00 0.0000 +IC O6A C6 *N6 O6B 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 O3 H3 0.0000 0.00 0.00 0.00 0.0000 + +RESI PCLT 0.00 ! C7H7Cl p-chlorotoluene, kevo for gsk/ibm +GROUP +ATOM CG CG2R61 0.03 +ATOM CL CLGR1 -0.13 +ATOM CD1 CG2R61 -0.10 ! HD1 HE1 +ATOM HD1 HGR62 0.15 ! | | +ATOM CD2 CG2R61 -0.10 ! CD1--CE1 H11 +ATOM HD2 HGR62 0.15 ! / \ / +ATOM CE1 CG2R61 -0.115 ! CL--CG CZ--CT--H12 +ATOM HE1 HGR61 0.115 ! \ / \ +ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13 +ATOM HE2 HGR61 0.115 ! | | +ATOM CZ CG2R61 0.000 ! HD2 HE2 +ATOM CT CG331 -0.270 +ATOM H11 HGA3 0.090 +ATOM H12 HGA3 0.090 +ATOM H13 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG CL CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ CT +BOND CT H11 CT H12 CT H13 +IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 +IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CD2 *CG CL 1.4000 120.00 180.00 120.00 1.7400 +IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000 +IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100 +IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100 +IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100 + +RESI 34MP 0.00 ! C7H9N 3,4-dimethylpyridine, kevo for gsk/ibm +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 0.000 +ATOM CG CG2R61 0.000 ! H32 H33 +ATOM CD2 CG2R61 -0.115 ! \ / +ATOM CE2 CG2R61 0.180 ! H31--CD3 HE1 +ATOM HE1 HGR62 0.120 ! \ | +ATOM HD2 HGR61 0.115 ! H21 CD1--CE1 +ATOM HE2 HGR62 0.120 ! \ / \ +ATOM C3 CG331 -0.270 ! H22--C2--CG NZ +ATOM H31 HGA3 0.090 ! / \ / +ATOM H32 HGA3 0.090 ! H23 CD2--CE2 +ATOM H33 HGA3 0.090 ! | | +ATOM C2 CG331 -0.270 ! HD2 HE2 +ATOM H21 HGA3 0.090 +ATOM H22 HGA3 0.090 +ATOM H23 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG C2 CD1 C3 CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 + +IC CG CD1 CE1 NZ 0.0000 0.00 0.00 0.00 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.00 0.00 0.00 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 +IC CD1 CD2 *CG C2 0.0000 0.00 180.00 0.00 0.0000 +IC CE1 CG *CD1 C3 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 +IC CD2 CG C2 H21 0.0000 0.00 0.00 0.00 0.0000 +IC CG H21 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC CG H21 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +IC CG CD1 C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC CD1 H31 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC CD1 H31 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 + +RESI 4MEP 0.00 ! C6H7N 4-methylpyridine, kevo for gsk/ibm +GROUP +ATOM NZ NG2R60 -0.600 +ATOM CE1 CG2R61 0.180 +ATOM CD1 CG2R61 -0.115 +ATOM CG CG2R61 0.000 ! HD1 HE1 +ATOM CD2 CG2R61 -0.115 ! | | +ATOM CE2 CG2R61 0.180 ! H21 CD1--CE1 +ATOM HE1 HGR62 0.120 ! \ / \ +ATOM HD1 HGR61 0.115 ! H22--C2--CG NZ +ATOM HD2 HGR61 0.115 ! / \ / +ATOM HE2 HGR62 0.120 ! H23 CD2--CE2 +ATOM C2 CG331 -0.270 ! | | +ATOM H21 HGA3 0.090 ! HD2 HE2 +ATOM H22 HGA3 0.090 +ATOM H23 HGA3 0.090 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 NZ CE1 NZ CE2 +BOND CG C2 CD1 HD1 CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND C2 H21 C2 H22 C2 H23 + +IC CG CD1 CE1 NZ 0.0000 0.00 0.00 0.00 0.0000 +IC CD1 CE1 NZ CE2 0.0000 0.00 0.00 0.00 0.0000 +IC CE1 NZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 +IC CD1 CD2 *CG C2 0.0000 0.00 180.00 0.00 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 +IC NZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 +IC NZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 +IC CD2 CG C2 H21 0.0000 0.00 90.00 0.00 0.0000 +IC CG H21 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC CG H21 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 + +RESI 23MN 0.00 ! C12H12 2,3-dimethylnaphtalene, kevo for gsk/ibm +GROUP +ATOM C1 CG2R61 -0.115 +ATOM H1 HGR61 0.115 +ATOM C2 CG2R61 0.000 +ATOM C3 CG2R61 0.000 +ATOM C4 CG2R61 -0.115 +ATOM H4 HGR61 0.115 +ATOM C5 CG2R61 0.000 +ATOM C6 CG2R61 -0.115 ! H4 H6 +ATOM H6 HGR61 0.115 ! | | +ATOM C7 CG2R61 -0.115 ! H312 H311 C4 C6 +ATOM H7 HGR61 0.115 ! \ | // \ / \\ +ATOM C8 CG2R61 -0.115 ! H313--C31---C3 C5 C7--H7 +ATOM H8 HGR61 0.115 ! | || | +ATOM C9 CG2R61 -0.115 ! H211--C21---C2 C10 C8--H8 +ATOM H9 HGR61 0.115 ! / | \\ / \ // +ATOM C10 CG2R61 0.000 ! H212 H213 C1 C9 +ATOM C21 CG331 -0.270 ! | | +ATOM H211 HGA3 0.090 ! H1 H9 +ATOM H212 HGA3 0.090 +ATOM H213 HGA3 0.090 +ATOM C31 CG331 -0.270 +ATOM H311 HGA3 0.090 +ATOM H312 HGA3 0.090 +ATOM H313 HGA3 0.090 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 C1 C10 +BOND C1 H1 C2 C21 C3 C31 C4 H4 +BOND C6 H6 C7 H7 C8 H8 C9 H9 +BOND C21 H211 C21 H212 C21 H213 +BOND C31 H311 C31 H312 C31 H313 +IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 C21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 C31 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C21 H211 0.0000 0.00 0.00 0.00 0.0000 +IC C2 H211 *C21 H212 0.0000 0.00 120.00 0.00 0.0000 +IC C2 H211 *C21 H213 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C3 C31 H311 0.0000 0.00 180.00 0.00 0.0000 +IC C3 H311 *C31 H312 0.0000 0.00 120.00 0.00 0.0000 +IC C3 H311 *C31 H313 0.0000 0.00 -120.00 0.00 0.0000 + +RESI 14MN 0.00 ! C12H12 1,4-dimethylnaphtalene, kevo for gsk/ibm +GROUP +ATOM C1 CG2R61 0.000 +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM C3 CG2R61 -0.115 +ATOM H3 HGR61 0.115 +ATOM C4 CG2R61 0.000 ! H412 H411 +ATOM C5 CG2R61 0.000 ! \ | +ATOM C6 CG2R61 -0.115 ! H413--C41 H6 +ATOM H6 HGR61 0.115 ! | | +ATOM C7 CG2R61 -0.115 ! C4 C6 +ATOM H7 HGR61 0.115 ! // \ / \\ +ATOM C8 CG2R61 -0.115 ! H3--C3 C5 C7--H7 +ATOM H8 HGR61 0.115 ! | || | +ATOM C9 CG2R61 -0.115 ! H2--C2 C10 C8--H8 +ATOM H9 HGR61 0.115 ! \\ / \ // +ATOM C10 CG2R61 0.000 ! C1 C9 +ATOM C11 CG331 -0.270 ! | | +ATOM H111 HGA3 0.090 ! H111--C11 H9 +ATOM H112 HGA3 0.090 ! / | +ATOM H113 HGA3 0.090 ! H112 H113 +ATOM C41 CG331 -0.270 +ATOM H411 HGA3 0.090 +ATOM H412 HGA3 0.090 +ATOM H413 HGA3 0.090 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 +BOND C5 C6 C6 C7 C7 C8 C8 C9 +BOND C9 C10 C5 C10 C1 C10 +BOND C1 C11 C2 H2 C3 H3 C4 C41 +BOND C6 H6 C7 H7 C8 H8 C9 H9 +BOND C11 H111 C11 H112 C11 H113 +BOND C41 H411 C41 H412 C41 H413 +IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C2 *C1 C11 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 C41 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C1 C11 H111 0.0000 0.00 180.00 0.00 0.0000 +IC C1 H111 *C11 H112 0.0000 0.00 120.00 0.00 0.0000 +IC C1 H111 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C4 C41 H411 0.0000 0.00 0.00 0.00 0.0000 +IC C4 H411 *C41 H412 0.0000 0.00 120.00 0.00 0.0000 +IC C4 H411 *C41 H413 0.0000 0.00 -120.00 0.00 0.0000 +!End compounds for GSK/IBM collaboration, kevo, jun2008 + +!Drug-like molecules, S. Zhong, jun2008 + +RESI FORA -1.00 ! CHO2 formate, from acetate, sz & kevo +GROUP +ATOM C1 CG2O3 0.52 ! H +ATOM O2 OG2D2 -0.76 ! C +ATOM O3 OG2D2 -0.76 ! / \\ +ATOM H4 HGR52 0.00 ! -O O + +BOND C1 H4 +BOND C1 O2 C1 O3 +IMPR C1 O2 O3 H4 +IC O3 O2 *C1 H4 0.00 0.00 180.0 0.0 0.0 +IC H4 O3 *C1 O2 0.00 0.00 180.0 0.0 0.0 !redundant definition needed to enable seeding. + +RESI PMHA 0.00 ! C25H20ClN3O2 3-(N-(3-chloroPhenyl)carnoMoyl)propionyl +GROUP ! Anthracene-9-carbaldehyde Hydrazone, sz +ATOM C1 CG2R61 0.10 +ATOM C2 CG2R61 -0.14 ! H49 H47 +ATOM H3 HGR62 0.22 ! \ / +ATOM C4 CG2R61 0.10 ! H9 C48--C46 +ATOM CL5 CLGR1 -0.18 ! | // \\ +ATOM C6 CG2R61 -0.16 ! C8 H11 H51-C50 C44-H45 +ATOM H7 HGR62 0.19 ! / \\ / \ / +ATOM C8 CG2R61 -0.12 ! H7--C6 C10 O15 H20 H21 H25 H28 C30--C31 +ATOM H9 HGR61 0.12 ! || | || \ / | | // \\ +ATOM C10 CG2R61 -0.16 ! Cl5-C4 C1 C14 C19 N24 C27--C29 C32-H33 +ATOM H11 HGR61 0.19 ! \ // \ / \ / \ / \ // \ / +ATOM N12 NG2S1 -0.47 ! C2 N12 C16 C22 N26 C35==C34 +ATOM H13 HGP1 0.31 ! | | / \ || / \ +ATOM C14 CG2O1 0.51 ! H3 H13 H17 H18 O23 H37-C36 C42-H43 +ATOM O15 OG2D1 -0.51 ! \\ // +ATOM C16 CG321 -0.18 ! Group 2 C38--C40 +ATOM H17 HGA2 0.09 ! / \ +ATOM H18 HGA2 0.09 ! H39 H41 +ATOM C19 CG321 -0.18 +ATOM H20 HGA2 0.09 +ATOM H21 HGA2 0.09 +ATOM C22 CG2O1 0.58 ! Group 3 +ATOM O23 OG2D1 -0.49 +ATOM N24 NG2S1 -0.34 +ATOM H25 HGP1 0.31 +ATOM N26 NG2D1 -0.31 +ATOM C27 CG2DC1 -0.24 +ATOM H28 HGA4 0.24 +ATOM C29 CG2R61 0.25 +ATOM C30 CG2R61 0.00 ! Group 4 +ATOM C31 CG2R61 0.00 +ATOM C32 CG2R61 -0.115 +ATOM H33 HGR61 0.115 +ATOM C34 CG2R61 0.00 +ATOM C35 CG2R61 0.00 +ATOM C36 CG2R61 -0.115 +ATOM H37 HGR61 0.115 +ATOM C38 CG2R61 -0.115 +ATOM H39 HGR61 0.115 +ATOM C40 CG2R61 -0.115 +ATOM H41 HGR61 0.115 +ATOM C42 CG2R61 -0.115 +ATOM H43 HGR61 0.115 +ATOM C44 CG2R61 -0.115 +ATOM H45 HGR61 0.115 +ATOM C46 CG2R61 -0.115 +ATOM H47 HGR61 0.115 +ATOM C48 CG2R61 -0.115 +ATOM H49 HGR61 0.115 +ATOM C50 CG2R61 -0.115 +ATOM H51 HGR61 0.115 + +BOND C1 C2 C2 H3 C2 C4 C4 CL5 +BOND C4 C6 C6 H7 C6 C8 C8 H9 +BOND C8 C10 C10 H11 C10 C1 C1 N12 +BOND N12 H13 N12 C14 C14 O15 C14 C16 +BOND C16 H17 C16 H18 C16 C19 C19 H20 C19 H21 C19 C22 +BOND C22 O23 C22 N24 N24 H25 N24 N26 N26 C27 C27 H28 +BOND C27 C29 +BOND C29 C30 C30 C31 C31 C32 C32 H33 C32 C34 C34 C35 C35 C29 +BOND C30 C50 C50 H51 C50 C48 C48 H49 C48 C46 +BOND C31 C44 C44 H45 C44 C46 C46 H47 +BOND C34 C42 C42 H43 C42 C40 C40 H41 C40 C38 +BOND C35 C36 C36 H37 C36 C38 C38 H39 +IMPR C14 C16 N12 O15 +IMPR C22 C19 N24 O23 +IMPR C27 C29 N26 H28 +IC C1 C2 C4 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C4 C6 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C6 C8 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C8 C10 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C8 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C1 C2 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C4 *C2 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C4 CL5 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C8 *C6 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C10 *C8 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C1 *C10 H11 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C2 *C1 N12 0.0000 0.00 180.00 0.00 0.0000 +IC C14 N12 C1 C10 0.0000 0.00 90.00 0.00 0.0000 +IC C14 C1 *N12 H13 0.0000 0.00 180.00 0.00 0.0000 +IC O15 C14 N12 H13 0.0000 0.00 180.00 0.00 0.0000 +IC O15 N12 *C14 C16 0.0000 0.00 180.00 0.00 0.0000 +IC C19 C16 C14 O15 0.0000 0.00 0.00 0.00 0.0000 +IC C19 C14 *C16 H17 0.0000 0.00 120.00 0.00 0.0000 +IC C19 C14 *C16 H18 0.0000 0.00 -120.00 0.00 0.0000 +IC C22 C19 C16 C14 0.0000 0.00 180.00 0.00 0.0000 +IC C16 C22 *C19 H20 0.0000 0.00 -120.00 0.00 0.0000 +IC C16 C22 *C19 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O23 C22 C19 C16 0.0000 0.00 0.00 0.00 0.0000 +IC N24 O23 *C22 C19 0.0000 0.00 180.00 0.00 0.0000 +IC N26 C22 *N24 H25 0.0000 0.00 180.00 0.00 0.0000 +IC N26 N24 C22 O23 0.0000 0.00 0.00 0.00 0.0000 +IC C27 N26 N24 C22 0.0000 0.00 180.00 0.00 0.0000 +IC C29 N26 *C27 H28 0.0000 0.00 180.00 0.00 0.0000 +IC C29 C27 N26 N24 0.0000 0.00 180.00 0.00 0.0000 +IC C30 C29 C27 N26 0.0000 0.00 90.00 0.00 0.0000 +IC C31 C30 C29 C27 0.0000 0.00 180.00 0.00 0.0000 +IC C32 C31 C30 C29 0.0000 0.00 0.00 0.00 0.0000 +IC C34 C32 C31 C30 0.0000 0.00 0.00 0.00 0.0000 +IC C31 C34 *C32 H33 0.0000 0.00 180.00 0.00 0.0000 +IC C35 C34 C32 C31 0.0000 0.00 0.00 0.00 0.0000 +IC C31 C29 *C30 C50 0.0000 0.00 180.00 0.00 0.0000 +IC C32 C30 *C31 C44 0.0000 0.00 180.00 0.00 0.0000 +IC C48 C50 C30 C31 0.0000 0.00 0.00 0.00 0.0000 +IC C46 C44 C31 C30 0.0000 0.00 0.00 0.00 0.0000 +IC C48 C30 *C50 H51 0.0000 0.00 180.00 0.00 0.0000 +IC C46 C50 *C48 H49 0.0000 0.00 180.00 0.00 0.0000 +IC C44 C48 *C46 H47 0.0000 0.00 180.00 0.00 0.0000 +IC C31 C46 *C44 H45 0.0000 0.00 180.00 0.00 0.0000 +IC C34 C29 *C35 C36 0.0000 0.00 180.00 0.00 0.0000 +IC C32 C35 *C34 C42 0.0000 0.00 180.00 0.00 0.0000 +IC C38 C36 C35 C34 0.0000 0.00 0.00 0.00 0.0000 +IC C40 C42 C34 C35 0.0000 0.00 0.00 0.00 0.0000 +IC C38 C35 *C36 H37 0.0000 0.00 180.00 0.00 0.0000 +IC C40 C36 *C38 H39 0.0000 0.00 180.00 0.00 0.0000 +IC C42 C38 *C40 H41 0.0000 0.00 180.00 0.00 0.0000 +IC C34 C40 *C42 H43 0.0000 0.00 180.00 0.00 0.0000 +!End drug-like molecules, S. Zhong, jun2008 + +!Hydrazine, E. Darian, jun2008 +RESI HDZN 0.00 ! N2H4 Hydrazine neutral, ed +GROUP +ATOM N1 NG3N1 -0.78 +ATOM H11 HGP1 0.39 ! H11 H21 +ATOM H12 HGP1 0.39 ! \ / +GROUP ! N1--N2 +ATOM N2 NG3N1 -0.78 ! / \ +ATOM H21 HGP1 0.39 ! H12 H22 +ATOM H22 HGP1 0.39 + +BOND N1 H11 N1 H12 N1 N2 N2 H21 N2 H22 +IC H11 N1 N2 H21 0.0000 0.0000 60.0000 0.0000 0.0000 +IC N2 H11 *N1 H12 0.0000 0.0000 130.0000 0.0000 0.0000 +IC H21 N1 *N2 H22 0.0000 0.0000 -120.0000 0.0000 0.0000 +!End hydrazine, E. Darian, jun2008 + +!halogenated ethanes, Nov08, adm +RESI CLET 0.00 ! C2H5Cl chloroethane, adm jr. +GROUP +ATOM C1 CG321 0.07 ! CL11 H12 H13 +ATOM CL11 CLGA1 -0.10 ! \ | / +ATOM H12 HGA2 0.14 ! C1 +ATOM H13 HGA2 0.14 ! | +ATOM C2 CG331 -0.52 ! C2 +ATOM H21 HGA3 0.09 ! / | \ +ATOM H22 HGA3 0.09 ! H21 H22 H23 +ATOM H23 HGA3 0.09 + +BOND C1 CL11 C1 H12 C1 H13 +BOND C1 C2 +BOND C2 H21 C2 H22 C2 H23 +IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 CL11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 CL11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI DCLE 0.00 ! C2H4Cl2 1,1-dichloroethane, adm jr. +GROUP +ATOM C1 CG311 0.12 ! CL11 CL12 H13 +ATOM CL11 CLGA1 -0.04 ! \ | / +ATOM CL12 CLGA1 -0.04 ! C1 +ATOM H13 HGA1 0.22 ! | +ATOM C2 CG331 -0.53 ! C2 +ATOM H21 HGA3 0.09 ! / | \ +ATOM H22 HGA3 0.09 ! H21 H22 H23 +ATOM H23 HGA3 0.09 + +BOND C1 CL11 C1 CL12 C1 H13 +BOND C1 C2 +BOND C2 H21 C2 H22 C2 H23 +IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 CL11 *C1 CL12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 CL11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI TCLE 0.00 ! C2H3Cl3 1,1,1-trichloroethane, adm jr. +GROUP +ATOM C1 CG301 -0.24 ! CL11 CL12 CL13 +ATOM CL11 CLGA3 0.14 ! \ | / +ATOM CL12 CLGA3 0.14 ! C1 +ATOM CL13 CLGA3 0.14 ! | +ATOM C2 CG331 -0.45 ! C2 +ATOM H21 HGA3 0.09 ! / | \ +ATOM H22 HGA3 0.09 ! H21 H22 H23 +ATOM H23 HGA3 0.09 + +BOND C1 CL11 C1 CL12 C1 CL13 +BOND C1 C2 +BOND C2 H21 C2 H22 C2 H23 +IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 CL11 *C1 CL12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 CL11 *C1 CL13 0.0000 0.00 -120.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + + +RESI BRET 0.00 ! C2H5Br bromoethane, adm jr. +GROUP +ATOM C1 CG321 0.07 ! BR11 H12 H13 +ATOM BR11 BRGA1 -0.10 ! \ | / +ATOM H12 HGA2 0.14 ! C1 +ATOM H13 HGA2 0.14 ! | +ATOM C2 CG331 -0.52 ! C2 +ATOM H21 HGA3 0.09 ! / | \ +ATOM H22 HGA3 0.09 ! H21 H22 H23 +ATOM H23 HGA3 0.09 + +BOND C1 BR11 C1 H12 C1 H13 +BOND C1 C2 +BOND C2 H21 C2 H22 C2 H23 +IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 BR11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 BR11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI DBRE 0.00 ! C2H4Br2 1,1-dibromoethane, adm jr. +GROUP +ATOM C1 CG311 0.10 ! BR11 BR12 H13 +ATOM BR11 BRGA2 -0.04 ! \ | / +ATOM BR12 BRGA2 -0.04 ! C1 +ATOM H13 HGA1 0.22 ! | +ATOM C2 CG331 -0.51 ! C2 +ATOM H21 HGA3 0.09 ! / | \ +ATOM H22 HGA3 0.09 ! H21 H22 H23 +ATOM H23 HGA3 0.09 + +BOND C1 BR11 C1 BR12 C1 H13 +BOND C1 C2 +BOND C2 H21 C2 H22 C2 H23 +IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 BR11 *C1 BR12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 BR11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +RESI TBRE 0.00 ! C2H3Br3 1,1,1-tribromoethane, adm jr. +GROUP +ATOM C1 CG301 -0.12 ! BR11 BR12 BR13 +ATOM BR11 BRGA3 -0.01 ! \ | / +ATOM BR12 BRGA3 -0.01 ! C1 +ATOM BR13 BRGA3 -0.01 ! | +ATOM C2 CG331 -0.12 ! C2 +ATOM H21 HGA3 0.09 ! / | \ +ATOM H22 HGA3 0.09 ! H21 H22 H23 +ATOM H23 HGA3 0.09 + +BOND C1 BR11 C1 BR12 C1 BR13 +BOND C1 C2 +BOND C2 H21 C2 H22 C2 H23 +IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 BR11 *C1 BR12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 BR11 *C1 BR13 0.0000 0.00 -120.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +PATC FIRS NONE LAST NONE + +!New compounds by "team CGenFF", Dec 09 +RESI CYIN 0.000 ! C9H6N2 5-cyanoindole, alr +GROUP +ATOM N1 NG2R51 -0.45 ! H6 +ATOM H1 HGP1 0.37 ! | +ATOM C2 CG2RC0 0.23 ! H8 C6 +ATOM C3 CG2R61 -0.29 ! \ / \\ __ +ATOM H3 HGR61 0.17 ! C8-----C7 C5--C10==N10 +ATOM C4 CG2R61 -0.13 ! || || | +ATOM H4 HGR61 0.16 ! C9 C2 C4 +ATOM C5 CG2R61 -0.08 ! / \ / \ // \ +ATOM C6 CG2R61 -0.28 ! H9 N1 C3 H4 +ATOM H6 HGR61 0.20 ! | | +ATOM C7 CG2RC0 0.26 ! H1 H3 +ATOM C8 CG2R51 -0.40 +ATOM H8 HGR51 0.18 +ATOM C9 CG2R51 -0.02 +ATOM H9 HGR52 0.16 +ATOM C10 CG1N1 0.39 +ATOM N10 NG1T1 -0.47 + +BOND N1 C2 C2 C3 +DOUBLE C3 C4 +BOND C4 C5 +DOUBLE C5 C6 +BOND C6 C7 C7 C8 +DOUBLE C7 C2 C8 C9 +BOND C9 N1 +BOND N1 H1 C3 H3 C4 H4 +BOND C5 C10 +TRIPLE C10 N10 +BOND C6 H6 C8 H8 C9 H9 +IC C8 C9 N1 C2 1.3650 110.50 0.00 112.00 1.3700 +IC C9 C8 C7 C2 1.3650 106.40 0.00 108.00 1.3850 +IC C7 C8 C9 N1 1.4300 106.40 0.00 110.50 1.3700 +IC C2 C8 *C7 C6 1.3850 108.00 180.00 133.50 1.3600 +IC C2 C7 C6 C5 1.3850 110.00 0.00 113.20 1.3750 +IC C7 C6 C5 C4 1.3600 113.20 0.00 120.00 1.3750 +IC C6 C5 C4 C3 1.3750 120.00 0.00 120.00 1.3750 +IC C5 C7 *C6 H6 1.3750 113.20 180.00 122.00 1.0800 +IC C4 C6 *C5 C10 1.3750 120.00 180.00 120.00 1.3750 +IC C4 C5 C10 N10 1.3750 120.00 0.00 120.00 1.2800 +IC C3 C5 *C4 H4 1.3750 120.00 180.00 120.00 1.0800 +IC C2 C4 *C3 H3 1.3600 113.20 180.00 120.00 1.0800 +IC C9 C2 *N1 H1 1.3700 112.00 180.00 126.00 0.9760 +IC C8 N1 *C9 H9 1.3650 110.50 180.00 125.00 1.0800 +IC C9 C7 *C8 H8 1.3650 106.40 180.00 126.40 1.0800 + +RESI PHHZ 0.00 ! C6H8N2 Phenylhydrazine (neutral), ed +GROUP +ATOM CG CG2R61 -0.115 ! HG +ATOM HG HGR61 0.115 ! CG +GROUP ! // \ +ATOM CD1 CG2R61 -0.115 ! HD1--CD1 CD2--HD2 +ATOM HD1 HGR61 0.115 ! | || +GROUP ! | || +ATOM CD2 CG2R61 -0.115 ! HE1--CE1 CE2--HE2 +ATOM HD2 HGR61 0.115 ! \\ / +GROUP ! C6 +ATOM CE1 CG2R61 -0.115 ! | +ATOM HE1 HGR61 0.115 ! N7--H71 +GROUP ! / +ATOM CE2 CG2R61 -0.115 ! N8 +ATOM HE2 HGR61 0.115 ! / \ +GROUP ! H81 H82 +ATOM C6 CG2R61 0.24 +ATOM N7 NG3N1 -0.74 +ATOM H71 HGP1 0.48 +ATOM N8 NG3N1 -0.74 +ATOM H81 HGP1 0.38 +ATOM H82 HGP1 0.38 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 C6 CE1 C6 CE2 +BOND CG HG CD1 HD1 CD2 HD2 +BOND CE1 HE1 CE2 HE2 +BOND C6 N7 N7 H71 N7 N8 N8 H81 N8 H82 +IC CG CD1 CE1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CD1 CG CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CG CD2 CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CE1 *C6 N7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 C6 N7 N8 0.0000 0.0000 30.0000 0.0000 0.0000 +IC N8 C6 *N7 H71 0.0000 0.0000 130.0000 0.0000 0.0000 +IC C6 N7 N8 H81 0.0000 0.0000 -150.0000 0.0000 0.0000 +IC H81 N7 *N8 H82 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI THF2 0.00 ! C5H10O2 THF-2'OME, delete H22'->OM neutral, ed +GROUP +ATOM O4' OG3C51 -0.40 ! Change C2' and H21' type +ATOM C4' CG3C52 0.02 +ATOM C3' CG3C52 -0.18 ! H41' O4' H11' +ATOM C1' CG3C52 0.02 ! \ / \ / +ATOM H11' HGA2 0.09 ! H42'--C4' C1'--H12' +ATOM H12' HGA2 0.09 ! | | +ATOM H31' HGA2 0.09 ! H31'--C3'--C2'--H21' +ATOM H32' HGA2 0.09 ! / | +ATOM H41' HGA2 0.09 ! H32' OM (changed OM to O2') +ATOM H42' HGA2 0.09 ! | +GROUP ! CM +ATOM C2' CG3C51 0.08 ! / | \ +ATOM H21' HGA1 0.09 ! HM1 HM2 HM3 +ATOM O2' OG301 -0.34 +ATOM CM CG331 -0.10 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 + +BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' +BOND C1' H11' C1' H12' C3' H31' C3' H32' +BOND C4' H41' C4' H42' +BOND C2' H21' O2' C2' O2' CM +BOND CM HM1 CM HM2 CM HM3 +IC C1' O4' C4' C3' 0.0000 0.00 36.00 0.00 0.0000 +IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000 +IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 +IC C4' O4' C1' C2' 0.0000 0.00 -19.00 0.00 0.0000 +IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 +IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 +IC C3' C1' *C2' H21' 0.0000 0.00 -120.00 0.00 0.0000 +IC C3' C1' *C2' O2' 0.0000 0.00 120.00 0.00 0.0000 +IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 +IC C2' C4' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000 +IC O2' C2' C1' O4' 0.0000 0.00 105.00 0.00 0.0000 +IC C1' C2' O2' CM 0.0000 0.00 -165.00 0.00 0.0000 +IC C2' O2' CM HM1 0.0000 0.00 55.00 0.00 0.0000 +IC C1' O2' *C2' H21' 0.0000 0.00 -120.00 0.00 0.0000 +IC HM1 O2' *CM HM2 0.0000 0.00 118.00 0.00 0.0000 +IC HM3 O2' *CM HM2 0.0000 0.00 -120.00 0.00 0.0000 + +RESI AMCP 1.00 ! C4H10N Aminomethyl Cyclopropane, jhs +ATOM C1 CG3C31 -0.09 ! C6 +ATOM H2 HGA1 0.09 ! / \ +ATOM C3 CG3C31 -0.18 ! C3__C1 +ATOM H4 HGA2 0.09 ! \ +ATOM H5 HGA2 0.09 ! C9 +ATOM C6 CG3C31 -0.18 ! \ +ATOM H7 HGA2 0.09 ! N12+ +ATOM H8 HGA2 0.09 +ATOM C9 CG324 0.21 +ATOM H10 HGA2 0.05 +ATOM H11 HGA2 0.05 +ATOM N12 NG3P3 -0.30 ! from ethylammonium +ATOM H13 HGP2 0.33 +ATOM H14 HGP2 0.33 +ATOM H15 HGP2 0.33 + +BOND C1 C3 C1 C6 C1 C9 C1 H2 +BOND C3 C6 C3 H4 C3 H5 +BOND C6 H7 C6 H8 +BOND C9 N12 C9 H10 C9 H11 +BOND N12 H13 N12 H14 N12 H15 +IC C3 C9 *C1 C6 0.0000 0.00 -60.00 0.00 0.0000 +IC C3 C9 *C1 H2 0.0000 0.00 150.00 0.00 0.0000 +IC C6 C1 *C3 H4 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C1 *C3 H5 0.0000 0.00 100.00 0.00 0.0000 +IC C3 C1 *C6 H7 0.0000 0.00 100.00 0.00 0.0000 +IC C3 C1 *C6 H8 0.0000 0.00 -100.00 0.00 0.0000 +IC C3 C1 C9 N12 0.0000 0.00 150.00 0.00 0.0000 +IC N12 C1 *C9 H10 0.0000 0.00 120.00 0.00 0.0000 +IC N12 C1 *C9 H11 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C9 N12 H13 0.0000 0.00 -60.00 0.00 0.0000 +IC H13 C9 *N12 H14 0.0000 0.00 -120.00 0.00 0.0000 +IC H13 C9 *N12 H15 0.0000 0.00 120.00 0.00 0.0000 +PATCH FIRST NONE LAST NONE + +RESI BTON 0.00 ! C4H8O Butanone, yapol +GROUP +ATOM O1 OG2D3 -0.48 +ATOM C1 CG2O5 0.40 +ATOM C2 CG331 -0.23 ! O1 H41 H42 +ATOM C3 CG321 -0.14 ! || | / +ATOM H21 HGA3 0.09 ! C1 C4--H43 +ATOM H22 HGA3 0.09 ! / \ / +ATOM H23 HGA3 0.09 ! H21--C2 C3--H31 +ATOM H31 HGA2 0.09 ! / | \ +ATOM H32 HGA2 0.09 ! H22 H23 H32 +GROUP +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 C2 C1 C3 C3 C4 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 +BOND C4 H41 C4 H42 C4 H43 +DOUBLE O1 C1 +IMPR C1 C3 C2 O1 +ACCE O1 +IC C2 C1 C3 H31 1.5366 116.31 56.91 107.51 1.1328 +IC O1 C1 C3 H31 1.2237 122.02 -123.36 107.51 1.1328 +IC O1 C1 C3 H32 1.2237 122.02 124.49 107.48 1.1325 +IC C3 C1 C2 H21 1.5233 110.58 -153.74 111.52 1.1204 +IC O1 C1 C2 H21 1.2237 126.42 23.85 111.52 1.1204 +IC O1 C1 C2 H22 1.2237 126.42 148.26 114.11 1.1296 +IC O1 C1 C2 H23 1.2237 126.42 -90.21 101.67 1.1375 +IC O1 C1 C3 C4 1.2237 122.02 0.50 114.19 1.5261 +IC C2 C1 C3 C4 1.5366 116.31 -179.21 114.19 1.5261 +IC C1 C3 C4 H41 1.5233 114.19 -60.64 111.01 1.0980 +IC C1 C3 C4 H42 1.5233 114.19 178.91 110.72 1.0989 +IC C1 C3 C4 H43 1.5233 114.19 58.43 111.02 1.0980 + +RESI CHON 0.00 ! C6H10O cyclohexanone, yapol +GROUP +ATOM O1 OG2D3 -0.48 +ATOM C1 CG2O5 0.40 +ATOM C6 CG321 -0.14 ! O1 +ATOM C2 CG321 -0.14 ! || +ATOM H6A HGA2 0.09 ! H6A C1 H2A +ATOM H6B HGA2 0.09 ! \ / \ / +ATOM H2A HGA2 0.09 ! H6B--C6 C2--H2B +ATOM H2B HGA2 0.09 ! | | + ! H5A--C5 C3--H3A +GROUP ! / \ / \ +ATOM C3 CG321 -0.18 ! H5B C4 H3B +ATOM H3A HGA2 0.09 ! / \ +ATOM H3B HGA2 0.09 ! H4A H4B +GROUP +ATOM C4 CG321 -0.18 +ATOM H4A HGA2 0.09 +ATOM H4B HGA2 0.09 +GROUP +ATOM C5 CG321 -0.18 +ATOM H5A HGA2 0.09 +ATOM H5B HGA2 0.09 + +BOND C1 C2 +BOND C2 H2A C2 H2B C2 C3 +BOND C3 H3A C3 H3B C3 C4 +BOND C4 H4A C4 H4B C4 C5 +BOND C5 H5A C5 H5B C5 C6 +BOND C6 H6A C6 H6B C6 C1 +DOUBLE O1 C1 +IMPR C1 C2 C6 O1 +ACCE O1 +IC C1 C2 C3 C4 0.0000 0.00 -60.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 60.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 +IC C6 C2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2A 0.0000 0.00 -120.00 0.00 0.0000 +IC H2A C1 *C2 H2B 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 C2 *C3 H3A 0.0000 0.00 -120.00 0.00 0.0000 +IC H3A C2 *C3 H3B 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C3 *C4 H4A 0.0000 0.00 -120.00 0.00 0.0000 +IC H4A C3 *C4 H4B 0.0000 0.00 -120.00 0.00 0.0000 +IC C6 C4 *C5 H5A 0.0000 0.00 -120.00 0.00 0.0000 +IC H5A C4 *C5 H5B 0.0000 0.00 -120.00 0.00 0.0000 +IC C5 C1 *C6 H6A 0.0000 0.00 120.00 0.00 0.0000 +IC C5 C1 *C6 H6B 0.0000 0.00 -120.00 0.00 0.0000 +patc firs none last none + +RESI DMTT 0.000 ! C3H6S3 dimethyl trithiocarbonate, kevo +GROUP +ATOM C1 CG331 -0.09 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM S1 SG311 -0.17 ! H11 S H21 +ATOM C CG2O6 0.22 ! | || | +ATOM S SG2D1 -0.24 ! H12--C1---S1---C---S2---C2--H22 +ATOM S2 SG311 -0.17 ! | | +ATOM C2 CG331 -0.09 ! H13 H23 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 + +BOND C1 S1 S1 C C S2 S2 C2 C S +BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 +IMPR C S1 S2 S +IC S1 C S2 C2 0.0000 0.00 185.00 0.00 0.0000 +IC S2 C S1 C1 0.0000 0.00 180.00 0.00 0.0000 +IC S1 S2 *C S 0.0000 0.00 185.00 0.00 0.0000 +IC C S1 C1 H11 0.0000 0.00 185.00 0.00 0.0000 +IC C S1 C1 H12 0.0000 0.00 65.00 0.00 0.0000 +IC C S1 C1 H13 0.0000 0.00 305.00 0.00 0.0000 +IC C S2 C2 H21 0.0000 0.00 185.00 0.00 0.0000 ! introduce +IC C S2 C2 H22 0.0000 0.00 65.00 0.00 0.0000 ! 5deg asymmetry +IC C S2 C2 H23 0.0000 0.00 305.00 0.00 0.0000 ! everywhere. + +PRES 3POMP -0.030 ! C8H8O 3-phenoxymethylpyrrolidine (aka alpha-(3-pyrrolidine)anisole), kevo +DELETE ATOM H31 +GROUP +ATOM C3 CG3C51 -0.12 +ATOM H32 HGA1 0.09 +GROUP +ATOM C31 CG321 -0.01 +ATOM H311 HGA2 0.09 +ATOM H312 HGA2 0.09 +ATOM O32 OG301 -0.39 +ATOM C1B CG2R61 -0.115 ! H5B H4B +ATOM H1B HGR61 0.115 ! \ ___ / +ATOM C2B CG2R61 -0.115 ! C5B---C4B H312 H32 H42 +ATOM H2B HGR61 0.115 ! / \ \ \ / +ATOM C3B CG2R61 0.22 ! H6B--C6B C3B---O32---C31----C3----C4--H41 +ATOM C4B CG2R61 -0.115 ! \\ // / | | +ATOM H4B HGR61 0.115 ! C1B---C2B H311 H21--C2 C5--H51 +ATOM C5B CG2R61 -0.115 ! / \ / \ / \ +ATOM H5B HGR61 0.115 ! H1B H2B H22 N1 H52 +ATOM C6B CG2R61 -0.115 ! | +ATOM H6B HGR61 0.115 ! H1 + +BOND C3 C31 C31 O32 C31 H311 C31 H312 O32 C3B +BOND C1B H1B C1B C2B C2B H2B C2B C3B +BOND C3B C4B C4B H4B C4B C5B C5B H5B C5B C6B +BOND C6B H6B C6B C1B +IC C4 C2 *C3 C31 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C3 C31 O32 0.0000 0.00 60.00 0.00 0.0000 ! folded (-120) is best for PES. 60="Axial" +IC C3 O32 *C31 H311 0.0000 0.00 120.00 0.00 0.0000 +IC C3 O32 *C31 H312 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C31 O32 C3B 0.0000 0.00 180.00 0.00 0.0000 ! folded (0) is best for PES. 180="Pointing away from ring" +IC C31 O32 C3B C2B 0.0000 0.00 0.00 0.00 0.0000 ! folded (90) is best for PES. 0="in-plane" like MEOB (unlike EBEN) +IC O32 C2B *C3B C4B 0.0000 0.00 180.00 0.00 0.0000 +IC C4B C3B C2B C1B 0.0000 0.00 0.00 0.00 0.0000 +IC C2B C3B C4B C5B 0.0000 0.00 0.00 0.00 0.0000 +IC C3B C4B C5B C6B 0.0000 0.00 0.00 0.00 0.0000 +IC C2B C6B *C1B H1B 0.0000 0.00 180.00 0.00 0.0000 +IC C3B C1B *C2B H2B 0.0000 0.00 180.00 0.00 0.0000 +IC C5B C3B *C4B H4B 0.0000 0.00 180.00 0.00 0.0000 +IC C6B C4B *C5B H5B 0.0000 0.00 180.00 0.00 0.0000 +IC C1B C5B *C6B H6B 0.0000 0.00 180.00 0.00 0.0000 + +RESI DMCB 0.00 ! C3H7NO2 dimethyl carbamate, kevo & xxwy +GROUP +ATOM C1 CG331 -0.04 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM N2 NG2S1 -0.38 +ATOM H2 HGP1 0.32 ! H11 O31 H41 +ATOM C3 CG2O6 0.20 ! | || | +ATOM O31 OG2D1 -0.39 ! H12--C1---N2---C3---O32---C4--H42 +ATOM O32 OG302 -0.32 ! | | | +ATOM C4 CG331 0.07 ! H13 H2 H43 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 C1 N2 +BOND N2 H2 N2 C3 +BOND C3 O31 C3 O32 O32 C4 +BOND C4 H41 C4 H42 C4 H43 +IMPR C3 N2 O31 O32 +IC C1 N2 C3 O32 0.0000 0.00 -170.00 0.00 0.0000 +IC C3 N2 C1 H11 0.0000 0.00 -150.00 0.00 0.0000 +IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C3 *N2 H2 0.0000 0.00 158.00 0.00 0.0000 +IC O32 N2 *C3 O31 0.0000 0.00 -180.00 0.00 0.0000 +IC N2 C3 O32 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C3 O32 C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC H41 O32 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 O32 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 + +RESI DECB 0.00 ! C5H11NO2 diethyl carbamate, kevo & xxwy +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM C2 CG321 0.05 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM N3 NG2S1 -0.38 +ATOM H3 HGP1 0.32 ! H11 H21 O41 H51 H61 +ATOM C4 CG2O6 0.20 ! | | || | | +ATOM O41 OG2D1 -0.39 ! H12--C1---C2---N3---C4---O42---C5---C6--H62 +ATOM O42 OG302 -0.32 ! | | | | | +ATOM C5 CG321 0.16 ! H13 H22 H3 H52 H63 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +ATOM C6 CG331 -0.27 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 H13 C1 C2 +BOND C2 H21 C2 H22 C2 N3 N3 H3 N3 C4 +BOND C4 O41 C4 O42 O42 C5 +BOND C5 H51 C5 H52 C5 C6 +BOND C6 H61 C6 H62 C6 H63 +IMPR C4 N3 O41 O42 +IC C1 C2 N3 C4 0.0000 0.00 80.00 0.00 0.0000 +IC N3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 N3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC H21 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C4 *N3 H3 0.0000 0.00 155.00 0.00 0.0000 +IC C2 N3 C4 O41 0.0000 0.00 0.00 0.00 0.0000 +IC O41 N3 *C4 O42 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C4 O42 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C4 O42 C5 C6 0.0000 0.00 -90.00 0.00 0.0000 +IC C6 O42 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C6 O42 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 +IC O42 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 +IC H61 C5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 +IC H61 C5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 + +RESI FORH 0.00 ! CH2O2 formic acid, xxwy +GROUP +ATOM C CG2O2 0.38 ! O2 +ATOM H HGR52 0.11 ! // +ATOM O2 OG2D1 -0.40 ! H--C +ATOM O1 OG311 -0.49 ! \ +ATOM HO1 HGP1 0.40 ! O1-HO1 + +BOND C O1 C H O1 HO1 +DOUBLE C O2 +IMPR C O2 O1 H +DONO BLNK HO1 ! O1 +ACCE O1 +ACCE O2 +IC O2 C O1 HO1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC O1 O2 *C H 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI DMA 0.00 ! C4H9NO Dimethylacetamide, xxwy +GROUP +ATOM C CG2O1 0.43 ! H33 +ATOM O OG2D1 -0.52 ! | +ATOM N NG2S0 -0.35 ! O C3--H32 +ATOM C1 CG331 -0.19 ! \\ / \ +ATOM H11 HGA3 0.09 ! C---N H31 +ATOM H12 HGA3 0.09 ! / \ +ATOM H13 HGA3 0.09 ! H11--C1 C2--H23 +ATOM C2 CG331 -0.09 ! / | / | +ATOM H21 HGA3 0.09 ! H12 H13 H21 H22 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 +ATOM C3 CG331 -0.09 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND H11 C1 H12 C1 H13 C1 +BOND H21 C2 H22 C2 H23 C2 +BOND H31 C3 H32 C3 H33 C3 +BOND C C1 C N N C2 N C3 +DOUBLE C O +IMPR C C1 N O +IC O C N C2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O N *C C1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C C2 *N C3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N C C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C N C2 H21 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C N C3 H31 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI DMF 0.00 ! C3H7NO Dimethylformamide, xxwy +GROUP +ATOM HA HGR52 0.08 +ATOM C CG2O1 0.43 ! HC3 +ATOM O OG2D1 -0.54 ! | +ATOM N NG2S0 -0.33 ! O CC--HC2 +ATOM CC CG331 -0.09 ! \\ / \ +ATOM HC1 HGA3 0.09 ! C--N HC1 +ATOM HC2 HGA3 0.09 ! / \ +ATOM HC3 HGA3 0.09 ! HA CT--HT3 +ATOM CT CG331 -0.09 ! / | +ATOM HT1 HGA3 0.09 ! HT1 HT2 +ATOM HT2 HGA3 0.09 +ATOM HT3 HGA3 0.09 + +BOND HT1 CT HT2 CT HT3 CT +BOND C HA C N N CC N CT +BOND HC1 CC HC2 CC HC3 CC +DOUBLE C O +IMPR C N O HA +IC O C N CT 0.0000 0.0000 180.0000 0.0000 0.0000 +IC O N *C HA 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C CT *N CC 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C N CC HC1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N HC1 *CC HC2 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N HC1 *CC HC3 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C N CT HT1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N HT1 *CT HT2 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N HT1 *CT HT3 0.0000 0.0000 -120.0000 0.0000 0.0000 +!IC O C N CT 1.2287 125.40 -180.0000 120.95 1.4495 +!IC O N *C HA 1.2287 125.40 180.0000 112.84 1.1003 +!IC C CT *N CC 1.3646 120.95 -179.0000 117.80 1.4514 +!IC C N CC HC1 1.3646 121.26 0.0000 110.77 1.1140 +!IC N HC1 *CC HC2 1.4514 110.77 118.6600 110.23 1.1108 +!IC N HC1 *CC HC3 1.4514 110.77 -118.6600 110.23 1.1108 +!IC C N CT HT1 1.3646 120.95 0.0000 110.56 1.1133 +!IC N HT1 *CT HT2 1.4495 110.56 118.5900 110.54 1.1115 +!IC N HT1 *CT HT3 1.4495 110.56 -118.5900 110.54 1.1115 + +RESI HEXD 0.00 ! C6H14O2 1,6-hexanediol, xxwy +GROUP +ATOM H11 HGA2 0.09 ! O1-HO1 +ATOM H12 HGA2 0.09 ! | +ATOM HO1 HGP1 0.42 ! H11-C1-H12 +ATOM C1 CG321 0.05 ! | +ATOM O1 OG311 -0.65 ! | +GROUP ! | +ATOM H21 HGA2 0.09 ! H21-C2-H22 +ATOM H22 HGA2 0.09 ! | +ATOM C2 CG321 -0.18 ! | +GROUP ! | +ATOM H31 HGA2 0.09 ! H31-C3-H32 +ATOM H32 HGA2 0.09 ! | +ATOM C3 CG321 -0.18 ! | +GROUP ! | +ATOM H41 HGA2 0.09 ! H41-C4-H42 +ATOM H42 HGA2 0.09 ! | +ATOM C4 CG321 -0.18 ! | +GROUP ! | +ATOM H51 HGA2 0.09 ! H51-C5-H152 +ATOM H52 HGA2 0.09 ! | +ATOM C5 CG321 -0.18 ! | +GROUP ! | +ATOM H61 HGA2 0.09 ! H61-C6-H62 +ATOM H62 HGA2 0.09 ! | +ATOM HO6 HGP1 0.42 ! O6-HO6 +ATOM C6 CG321 0.05 +ATOM O6 OG311 -0.65 + +BOND H11 C1 H12 C1 O1 C1 C1 C2 +BOND H21 C2 H22 C2 C2 C3 O1 HO1 +BOND H31 C3 H32 C3 C3 C4 +BOND H41 C4 H42 C4 C4 C5 +BOND H51 C5 H52 C5 C5 C6 +BOND H61 C6 H62 C6 C6 O6 O6 HO6 +IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 +IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 +IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00 +IC C3 C2 C1 O1 0.00 0.00 180.0 0.00 0.00 +IC C2 C1 O1 HO1 0.00 0.00 180.0 0.00 0.00 +IC O1 C2 *C1 H11 0.00 0.00 120.0 0.00 0.00 +IC O1 C2 *C1 H12 0.00 0.00 240.0 0.00 0.00 +IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 +IC C1 C3 *C2 H22 0.00 0.00 240.0 0.00 0.00 +IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 +IC C2 C4 *C3 H32 0.00 0.00 240.0 0.00 0.00 +IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 +IC C3 C5 *C4 H42 0.00 0.00 240.0 0.00 0.00 +IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00 +IC C4 C6 *C5 H52 0.00 0.00 240.0 0.00 0.00 +IC C4 C5 C6 O6 0.00 0.00 180.0 0.00 0.00 +IC C5 C6 O6 HO6 0.00 0.00 180.0 0.00 0.00 +IC O6 C5 *C6 H61 0.00 0.00 120.0 0.00 0.00 +IC O6 C5 *C6 H62 0.00 0.00 240.0 0.00 0.00 + +RESI TBOH 0.00 ! C4H10O t-butanol, xxwy +GROUP +ATOM C CG301 0.23 ! H12 H13 H33 H32 +ATOM O OG311 -0.65 ! \ / \ / +ATOM HO HGP1 0.42 ! H11--C1 C3--H31 +GROUP ! \ / +ATOM C1 CG331 -0.27 ! C +ATOM H11 HGA3 0.09 ! / \ +ATOM H12 HGA3 0.09 ! O C2--H23 +ATOM H13 HGA3 0.09 ! | | \ +GROUP ! HO H21 H22 +ATOM C2 CG331 -0.27 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 +GROUP +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND C1 C C2 C C3 C C O O HO +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +DONO HO O +ACCE O +IC C1 C C2 H21 0.0000 0.000 180.0000 0.000 0.0000 +IC C H21 *C2 H22 0.0000 0.000 120.0000 0.000 0.0000 +IC C H21 *C2 H23 0.0000 0.000 -120.0000 0.000 0.0000 +IC C2 C C1 H11 0.0000 0.000 180.0000 0.000 0.0000 +IC C H11 *C1 H12 0.0000 0.000 120.0000 0.000 0.0000 +IC C H11 *C1 H13 0.0000 0.000 -120.0000 0.000 0.0000 +IC C1 C C3 H31 0.0000 0.000 180.0000 0.000 0.0000 +IC C H31 *C3 H32 0.0000 0.000 120.0000 0.000 0.0000 +IC C H31 *C3 H33 0.0000 0.000 -120.0000 0.000 0.0000 +IC C1 C2 *C O 0.0000 0.000 120.0000 0.000 0.0000 +IC C1 C2 *C C3 0.0000 0.000 -120.0000 0.000 0.0000 +IC C3 C O HO 0.0000 0.000 180.0000 0.000 0.0000 + +RESI TMAOP 1.00 ! C3H10NO protonated trimethylammoniumoxide (TMAO) +GROUP ! (aka Hydroxy(trimethyl)Ammonium), xxwy +ATOM N NG3P0 -0.53 +ATOM C1 CG334 -0.35 ! H31 H32 +ATOM C2 CG334 -0.35 ! \ / +ATOM C3 CG334 -0.35 ! H11 C3-H33 +ATOM H11 HGP5 0.25 ! \ | +ATOM H12 HGP5 0.25 ! H12-C1---N---O-HO +ATOM H13 HGP5 0.25 ! / | +ATOM H21 HGP5 0.25 ! H1 C2-H23 +ATOM H22 HGP5 0.25 ! / \ +ATOM H23 HGP5 0.25 ! H21 H22 +ATOM H31 HGP5 0.25 +ATOM H32 HGP5 0.25 +ATOM H33 HGP5 0.25 +ATOM O OG311 -0.17 +ATOM HO HGP1 0.50 + +BOND N C1 N C2 N C3 N O O HO +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +IC C2 N C1 H11 0.00 0.00 180.0 0.0 0.0 +IC N H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 +IC N H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 +IC C1 N C2 H21 0.00 0.00 180.0 0.0 0.0 +IC N H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 +IC N H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 +IC C1 N C3 H31 0.00 0.00 180.0 0.0 0.0 +IC N H31 *C3 H32 0.00 0.00 120.0 0.0 0.0 +IC N H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0 +IC C1 C2 *N C3 0.00 0.00 120.0 0.0 0.0 +IC C1 C2 *N O 0.00 0.00 -120.0 0.0 0.0 +IC C3 N O HO 0.00 0.00 180.0 0.0 0.0 + +RESI MRDN 0.000 ! C4H3NOS2 methylidene rhodanine, kevo & xxwy +GROUP +ATOM S1 SG311 -0.14 ! H3 S2 +ATOM C2 CG2R53 0.26 ! \ // +ATOM S2 SG2D1 -0.27 ! N3----C2 +ATOM N3 NG2R53 -0.25 ! | | +ATOM H3 HGP1 0.32 ! C4 S1 +ATOM C4 CG2R53 0.29 ! // \ / +ATOM O4 OG2D1 -0.39 ! O4 C5 +ATOM C5 CG252O 0.10 ! || +ATOM C6 CG2DC3 -0.49 ! C6 +ATOM H61 HGA5 0.24 ! / \ +ATOM H62 HGA5 0.33 ! H61 H62 + +BOND S1 C2 C2 N3 N3 C4 C4 C5 +BOND C5 S1 C2 S2 N3 H3 C4 O4 +BOND C5 C6 C6 H61 C6 H62 +IMPR C2 N3 S2 S1 +IMPR C4 C5 N3 O4 +IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C4 N3 C2 S1 0.0000 0.00 0.00 0.00 0.0000 +IC N3 S1 *C2 S2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000 +IC S1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000 +IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000 + +RESI MEOI 0.000 ! C9H7NO methyleneoxindole, kevo & xxwy +GROUP +ATOM C5 CG2DC3 -0.52 +ATOM H51 HGA5 0.29 +ATOM H52 HGA5 0.24 +ATOM C6 CG25C2 -0.10 ! H51 H52 +ATOM C7 CG2R53 0.67 ! \ / +ATOM O7 OG2D1 -0.57 ! H13 C5 +ATOM N8 NG2R51 -0.45 ! | || +ATOM H8 HGP1 0.32 ! C13 C6 O7 +ATOM C9 CG2RC0 0.25 ! // \ / \ // +ATOM C10 CG2R61 -0.34 ! H12--C12 C14 C7 +ATOM H10 HGR61 0.24 ! | || | +ATOM C11 CG2R61 -0.20 ! H11--C11 C9----N8 +ATOM H11 HGR61 0.22 ! \\ / \ +ATOM C12 CG2R61 -0.23 ! C10 H8 +ATOM H12 HGR61 0.21 ! | +ATOM C13 CG2R61 -0.32 ! H10 +ATOM H13 HGR61 0.28 +ATOM C14 CG2RC0 0.01 + +BOND C6 C7 C7 N8 N8 C9 C9 C10 C10 C11 +BOND C11 C12 C12 C13 C13 C14 C14 C6 C9 C14 +BOND C7 O7 N8 H8 C10 H10 C11 H11 C12 H12 +BOND C13 H13 C6 C5 C5 H51 C5 H52 +IMPR C7 C6 N8 O7 +IC C6 C14 C9 N8 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C9 N8 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C9 *C14 C13 0.0000 0.00 180.00 0.00 0.0000 +IC C14 N8 *C9 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C14 C13 C12 0.0000 0.00 0.00 0.00 0.0000 +IC N8 C6 *C7 O7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *N8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C12 C10 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 +IC C13 C11 *C12 H12 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C12 *C13 H13 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C14 *C6 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C14 C6 C5 H51 0.0000 0.00 0.00 0.00 0.0000 +IC H51 C6 *C5 H52 0.0000 0.00 180.00 0.00 0.0000 + +RESI BAB2 -1.00 ! C29H47N2O6 Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha +! Based on Glu-UDCA Amide +GROUP +ATOM C3 CG311 0.14 ! OG +ATOM O3 OG311 -0.65 ! || +ATOM H3' HGP1 0.42 ! CG--NT--HT2 +ATOM H3 HGA1 0.09 ! / HT1 +GROUP ! CC3 +ATOM C4 CG321 -0.18 ! \ +ATOM H4A HGA2 0.09 ! O24 CC2 +ATOM H4B HGA2 0.09 ! || / +GROUP ! H Me21 C22 C24 CC1 +ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ +ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) +GROUP ! / \ | / | +ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5) +ATOM H6A HGA2 0.09 ! Me19 | | | +ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM C7 CG311 0.14 ! C2 C10 C8 C15 +ATOM O7 OG311 -0.65 ! | | | +ATOM H7' HGP1 0.42 ! C3 C5 C7 +ATOM H7 HGA1 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM C8 CG311 -0.09 +ATOM H8 HGA1 0.09 ! BAB2 +GROUP +ATOM C14 CG3RC1 -0.09 +ATOM H14 HGA1 0.09 +GROUP +ATOM C15 CG3C52 -0.18 +ATOM H15A HGA2 0.09 +ATOM H15B HGA2 0.09 +GROUP +ATOM C16 CG3C52 -0.18 +ATOM H16A HGA2 0.09 +ATOM H16B HGA2 0.09 +GROUP +ATOM C17 CG3C51 -0.09 +ATOM H17 HGA1 0.09 +GROUP +ATOM C13 CG3RC1 0.00 +GROUP +ATOM C18 CG331 -0.27 +ATOM H18A HGA3 0.09 +ATOM H18B HGA3 0.09 +ATOM H18C HGA3 0.09 +GROUP +ATOM C12 CG321 -0.18 +ATOM H12A HGA2 0.09 +ATOM H12B HGA2 0.09 +GROUP +ATOM C11 CG321 -0.18 +ATOM H11A HGA2 0.09 +ATOM H11B HGA2 0.09 +GROUP +ATOM C9 CG311 -0.09 +ATOM H9 HGA1 0.09 +GROUP +ATOM C10 CG301 0.00 +GROUP +ATOM C19 CG331 -0.27 +ATOM H19A HGA3 0.09 +ATOM H19B HGA3 0.09 +ATOM H19C HGA3 0.09 +GROUP +ATOM C1 CG321 -0.18 +ATOM H1A HGA2 0.09 +ATOM H1B HGA2 0.09 +GROUP +ATOM C2 CG321 -0.18 +ATOM H2A HGA2 0.09 +ATOM H2B HGA2 0.09 +GROUP +ATOM C20 CG311 -0.09 +ATOM H20 HGA1 0.09 +GROUP +ATOM C21 CG331 -0.27 +ATOM H21A HGA3 0.09 +ATOM H21B HGA3 0.09 +ATOM H21C HGA3 0.09 +GROUP +ATOM C22 CG321 -0.18 +ATOM H22A HGA2 0.09 +ATOM H22B HGA2 0.09 +GROUP +ATOM C23 CG321 -0.18 +ATOM H23A HGA2 0.09 +ATOM H23B HGA2 0.09 +GROUP +ATOM C24 CG2O1 0.51 +ATOM O24 OG2D1 -0.51 +ATOM N NG2S1 -0.47 +ATOM HN HGP1 0.47 +GROUP +ATOM CC1 CG311 -0.19 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O3 0.62 +ATOM OA1 OG2D2 -0.76 +ATOM OA2 OG2D2 -0.76 +GROUP +ATOM CC2 CG321 -0.18 +ATOM HC2A HGA2 0.09 +ATOM HC2B HGA2 0.09 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 +GROUP +ATOM CG CG2O1 0.55 +ATOM OG OG2D1 -0.55 +ATOM NT NG2S2 -0.62 +ATOM HT1 HGP1 0.32 +ATOM HT2 HGP1 0.30 +BOND C3 O3 C3 H3 O3 H3' +BOND C3 C4 C4 H4A C4 H4B +BOND C4 C5 C5 H5 +BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C +BOND C10 C1 C1 H1A C1 H1B +BOND C1 C2 C2 H2A C2 H2B +BOND C2 C3 +BOND C5 C6 C6 H6A C6 H6B +BOND C6 C7 C7 H7 C7 O7 O7 H7' +BOND C7 C8 C8 H8 +BOND C8 C9 C9 H9 +BOND C9 C10 +BOND C8 C14 C14 H14 +BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C +BOND C13 C12 C12 H12A C12 H12B +BOND C12 C11 C11 H11A C11 H11B +BOND C11 C9 +BOND C14 C15 C15 H15A C15 H15B +BOND C15 C16 C16 H16A C16 H16B +BOND C16 C17 C17 H17 +BOND C17 C13 +BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C +BOND C20 C22 C22 H22A C22 H22B +BOND C22 C23 C23 H23A C23 H23B +BOND C23 C24 C24 O24 +BOND C24 N N HN +BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 +BOND CC2 HC2A CC2 HC2B CC2 CC3 +BOND CC3 HC3A CC3 HC3B CC3 CG +BOND CG OG CG NT NT HT1 NT HT2 +IMPR C24 C23 N O24 +IMPR CA OA2 OA1 CC1 +IMPR CG CC3 NT OG +IC C1 C2 C3 C4 1.5325 111.68 -49.45 111.84 1.5383 +IC C2 C3 C4 C5 1.5339 111.84 43.93 115.68 1.5598 +IC C3 C4 C5 C6 1.5383 115.68 -175.10 109.02 1.5521 +IC C4 C5 C6 C7 1.5598 109.02 85.47 114.98 1.5441 +IC C5 C6 C7 C8 1.5521 114.98 39.04 113.05 1.5290 +IC C7 C8 C9 C10 1.5290 114.08 58.26 109.48 1.5439 +IC C8 C9 C10 C1 1.5323 109.48 179.67 111.99 1.5563 +IC C9 C10 C1 C2 1.5439 111.99 63.33 113.83 1.5325 +IC O3 C3 C4 C5 1.4163 109.09 162.18 115.68 1.5598 +IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163 +IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144 +IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 +IC C2 C3 O3 H3' 1.5339 107.07 70.05 104.87 0.9608 +IC C5 C3 *C4 H4A 1.5598 115.68 122.75 108.69 1.1111 +IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113 +IC C10 C4 *C5 H5 1.5279 114.70 116.72 105.03 1.1175 +IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113 +IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112 +IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137 +IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091 +IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113 +IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128 +IC C6 C7 C8 C14 1.5441 113.05 -166.95 108.56 1.5542 +IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.08 1.5323 +IC C7 C8 C14 C13 1.5290 108.56 -174.20 113.13 1.5425 +IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285 +IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435 +IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5533 +IC C17 C14 *C13 C12 1.5731 98.18 119.81 107.46 1.5340 +IC C14 C13 C12 C11 1.5425 107.46 55.26 111.18 1.5432 +IC C8 C6 *C7 O7 1.5290 113.05 119.58 107.98 1.4218 +IC O7 C6 *C7 H7 1.4218 107.98 118.83 107.19 1.1164 +IC C6 C7 O7 H7' 1.5441 107.98 178.44 105.26 0.9614 +IC C9 C7 *C8 H8 1.5323 114.08 122.47 107.18 1.1067 +IC C10 C8 *C9 H9 1.5439 109.48 -117.10 106.56 1.1138 +IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090 +IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111 +IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.88 1.1059 +IC H12A C13 *C12 H12B 1.1059 111.88 119.47 108.82 1.1125 +IC C13 C8 *C14 H14 1.5425 113.13 -118.30 108.46 1.1150 +IC C16 C14 *C15 H15A 1.5435 103.56 119.15 111.17 1.1002 +IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988 +IC C17 C15 *C16 H16A 1.5533 106.91 121.49 110.78 1.0992 +IC H16A C15 *C16 H16B 1.0992 110.78 117.20 110.97 1.0999 +IC C13 C16 *C17 H17 1.5731 98.41 -112.89 110.39 1.1009 +IC C12 C14 *C13 C18 1.5340 107.46 121.97 114.21 1.5526 +IC C14 C13 C18 H18A 1.5425 114.21 116.84 111.38 1.1064 +IC H18A C13 *C18 H18B 1.1064 111.38 119.04 110.59 1.1085 +IC H18A C13 *C18 H18C 1.1064 111.38 -120.17 111.91 1.1058 +IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 +IC C5 C10 C19 H19A 1.5279 109.53 5.08 111.17 1.1079 +IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1061 +IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093 +IC C13 C16 *C17 C20 1.5731 98.41 127.01 111.83 1.5649 +IC C16 C17 C20 C22 1.5533 111.83 71.96 108.75 1.5519 +IC C22 C17 *C20 C21 1.5519 108.75 122.38 112.90 1.5396 +IC C21 C17 *C20 H20 1.5396 112.90 120.78 108.89 1.1119 +IC C17 C20 C21 H21A 1.5649 112.90 71.88 110.45 1.1079 +IC H21A C20 *C21 H21B 1.1079 110.45 -121.55 110.43 1.1103 +IC H21A C20 *C21 H21C 1.1079 110.45 118.45 110.89 1.1089 +IC C17 C20 C22 C23 1.5649 108.75 -163.10 113.67 1.5524 +IC C23 C20 *C22 H22A 1.5524 113.67 119.92 108.15 1.1127 +IC H22A C20 *C22 H22B 1.1127 108.15 116.44 108.31 1.1133 +IC C20 C22 C23 C24 1.5519 113.67 176.63 114.01 1.5029 +IC C24 C22 *C23 H23A 1.5029 114.01 120.77 110.50 1.1097 +IC H23A C22 *C23 H23B 1.1097 110.50 118.82 109.42 1.1112 +IC C22 C23 C24 N 1.5524 114.01 0.05 116.58 1.3364 +IC N C23 *C24 O24 1.3364 116.58 -179.90 119.94 1.2265 +IC C23 C24 N CC1 1.5029 116.58 178.79 130.40 1.4446 +IC CC1 C24 *N HN 1.4446 130.40 -174.70 123.77 1.0138 +IC C24 N CC1 CA 1.3364 130.40 -170.40 102.83 1.5482 +IC CA N *CC1 HC1 1.5482 102.83 114.75 109.50 1.1102 +IC HC1 N *CC1 CC2 1.1102 109.50 123.68 113.47 1.5536 +IC N CC1 CA OA1 1.4446 102.83 178.79 119.90 1.2534 +IC OA1 CC1 *CA OA2 1.2534 119.90 177.56 115.53 1.2691 +IC N CC1 CC2 CC3 1.4446 113.47 60.10 115.05 1.5552 +IC CC3 CC1 *CC2 HC2A 1.5552 115.05 126.07 109.17 1.1118 +IC HC2A CC1 *CC2 HC2B 1.1118 109.17 114.51 106.60 1.1142 +IC CC1 CC2 CC3 CG 1.5536 115.05 107.73 115.32 1.5034 +IC CG CC2 *CC3 HC3A 1.5034 115.32 119.05 108.25 1.1125 +IC HC3A CC2 *CC3 HC3B 1.1125 108.25 117.32 110.47 1.1095 +IC CC2 CC3 CG NT 1.5552 115.32 -46.42 118.71 1.3503 +IC NT CC3 *CG OG 1.3503 118.71 -179.05 119.96 1.2327 +IC CC3 CG NT HT2 1.5034 118.71 -177.78 118.60 0.9905 +IC HT2 CG *NT HT1 0.9905 118.60 177.52 119.35 1.0169 + +PRES 3MRB 1.00 ! C16H22N2O3 (010206(R)D), cacha +! This compound has 3-methylamine piperidine at gamma position (R-isomer) +! and benzyl at alpha position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 +ATOM HT1 HGP1 0.47 ! HG31 HG32 +GROUP ! \ / +ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1) +ATOM HGT1 HGA2 0.09 ! || / \ +ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 +GROUP ! / HT1 \ / +ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 +ATOM HG1 HGA1 0.09 ! \ +GROUP ! O24 CC2 +ATOM CG2 CG324 0.20 ! || / +ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\ +ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP +ATOM HG31 HGP2 0.32 ! / \ | / || \ __ / +ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 CD2--CE2 +ATOM CG4 CG324 0.20 ! Me19 | | | +ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HG42 HGA2 0.09 ! / \|/ \ / \ / +GROUP ! C2 C10 C8 C15 +ATOM CG5 CG321 -0.18 ! | | | +ATOM HG51 HGA2 0.09 ! C3 C5 C7 +ATOM HG52 HGA2 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 ! 3MRB (010206(R)D) +ATOM HG62 HGA2 0.09 +GROUP +ATOM CC1 CG311 -0.01 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.63 +ATOM OA1 OG2D1 -0.51 +ATOM OA2 OG302 -0.33 +ATOM CB CG321 -0.05 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG3 +BOND NG3 HG31 NG3 HG32 NG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +BOND OA2 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5303 108.41 178.95 117.49 1.4423 +IC CA OA2 CB HB1 1.3389 117.49 -63.60 110.30 1.1151 +IC CA OA2 CB CZ 1.3389 117.49 175.38 113.51 1.5040 +IC CA OA2 CB HB2 1.3389 117.49 55.90 110.62 1.1128 +IC OA2 CB CZ CD2 1.4423 113.51 -83.20 119.67 1.4050 +IC OA2 CB CZ CD1 1.4423 113.51 96.00 120.74 1.4052 +IC CD1 CD2 *CZ CB 1.4052 119.59 179.22 119.67 1.5040 +IC CD2 CZ CB HB1 1.4050 119.67 154.34 107.75 1.1151 +IC CD2 CZ CB HB2 1.4050 119.67 38.67 106.37 1.1128 +IC CB CZ CD1 CE1 1.5040 120.74 179.42 120.16 1.4019 +IC CB CZ CD2 CE2 1.5040 119.67 -179.26 120.19 1.4014 +IC CZ CD1 CE1 CP 1.4052 120.16 0.10 119.97 1.4007 +IC CD1 CE1 CP CE2 1.4019 119.97 1.03 120.10 1.4008 +IC CE1 CP CE2 CD2 1.4007 120.10 -0.88 119.97 1.4014 +IC CE1 CZ *CD1 HD1 1.4019 120.16 -179.61 120.14 1.0798 +IC CE2 CZ *CD2 HD2 1.4014 120.19 179.65 119.92 1.0808 +IC CP CD1 *CE1 HE1 1.4007 119.97 -179.69 120.14 1.0811 +IC CP CD2 *CE2 HE2 1.4008 119.97 179.52 120.22 1.0812 +IC CE1 CE2 *CP HP 1.4007 120.10 -179.21 119.80 1.0818 +IC OG CG NT CGT 1.2255 122.02 -7.42 126.12 1.4473 +IC CG NT CGT CG1 1.3372 126.12 -120.45 106.50 1.5345 +IC CG1 NT *CGT HGT1 1.5345 106.50 -118.61 109.21 1.1138 +IC CG1 NT *CGT HGT2 1.5345 106.50 121.47 112.52 1.1152 +IC NT CGT CG1 HG1 1.4473 106.50 -49.08 105.00 1.1195 +IC HG1 CGT *CG1 CG2 1.1195 105.00 117.96 109.91 1.5332 +IC HG1 CGT *CG1 CG6 1.1195 105.00 -116.91 117.24 1.5386 +IC CGT CG1 CG2 NG3 1.5345 109.91 -165.05 107.18 1.5040 +IC NG3 CG1 *CG2 HG21 1.5040 107.18 115.15 114.00 1.1022 +IC NG3 CG1 *CG2 HG22 1.5040 107.18 -117.58 113.73 1.0992 +IC CG1 CG2 NG3 CG4 1.5332 107.18 -58.17 114.03 1.5040 +IC CG4 CG2 *NG3 HG31 1.5040 114.03 121.47 103.04 1.0297 +IC CG4 CG2 *NG3 HG32 1.5040 114.03 -128.31 110.60 1.0023 +IC CG2 NG3 CG4 CG5 1.5040 114.03 49.95 112.77 1.5402 +IC CG5 NG3 *CG4 HG41 1.5402 112.77 123.21 105.30 1.1028 +IC CG5 NG3 *CG4 HG42 1.5402 112.77 -121.26 104.50 1.1039 +IC NG3 CG4 CG5 CG6 1.5040 112.77 -47.23 111.99 1.5433 +IC CG6 CG4 *CG5 HG51 1.5433 111.99 119.26 108.44 1.1152 +IC CG6 CG4 *CG5 HG52 1.5433 111.99 -123.11 110.16 1.1110 +IC CG5 CG1 *CG6 HG61 1.5433 108.29 -119.60 109.57 1.1132 +IC CG5 CG1 *CG6 HG62 1.5433 108.29 121.59 110.16 1.1111 + +PRES 3MPR 1.00 ! C7H14N2O (01OH06(R)D), cacha +! This compound has 3-methylamine piperidine at gamma position (R-isomer) +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 +ATOM HT1 HGP1 0.47 ! HG31 HG32 +GROUP ! \ / +ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1) +ATOM HGT1 HGA2 0.09 ! || / \ +ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 +GROUP ! / HT1 \ / +ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 +ATOM HG1 HGA1 0.09 ! \ +GROUP ! O24 CC2 +ATOM CG2 CG324 0.20 ! || / +ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 +ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ +ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2 +ATOM HG31 HGP2 0.32 ! / \ | / || +ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 +ATOM CG4 CG324 0.20 ! Me19 | | | +ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16 +ATOM HG42 HGA2 0.09 ! / \|/ \ / \ / +GROUP ! C2 C10 C8 C15 +ATOM CG5 CG321 -0.18 ! | | | +ATOM HG51 HGA2 0.09 ! C3 C5 C7 +ATOM HG52 HGA2 0.09 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 ! 3MPR (01OH06(R)D) +ATOM HG62 HGA2 0.09 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 CG2 +BOND CG2 HG21 CG2 HG22 CG2 NG3 +BOND NG3 HG31 NG3 HG32 NG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 + +IC OG CG NT CGT 1.2255 122.02 -7.42 126.12 1.4473 +IC CG NT CGT CG1 1.3372 126.12 -120.45 106.50 1.5345 +IC CG1 NT *CGT HGT1 1.5345 106.50 -118.61 109.21 1.1138 +IC CG1 NT *CGT HGT2 1.5345 106.50 121.47 112.52 1.1152 +IC NT CGT CG1 HG1 1.4473 106.50 -49.08 105.00 1.1195 +IC HG1 CGT *CG1 CG2 1.1195 105.00 117.96 109.91 1.5332 +IC HG1 CGT *CG1 CG6 1.1195 105.00 -116.91 117.24 1.5386 +IC CGT CG1 CG2 NG3 1.5345 109.91 -165.05 107.18 1.5040 +IC NG3 CG1 *CG2 HG21 1.5040 107.18 115.15 114.00 1.1022 +IC NG3 CG1 *CG2 HG22 1.5040 107.18 -117.58 113.73 1.0992 +IC CG1 CG2 NG3 CG4 1.5332 107.18 -58.17 114.03 1.5040 +IC CG4 CG2 *NG3 HG31 1.5040 114.03 121.47 103.04 1.0297 +IC CG4 CG2 *NG3 HG32 1.5040 114.03 -128.31 110.60 1.0023 +IC CG2 NG3 CG4 CG5 1.5040 114.03 49.95 112.77 1.5402 +IC CG5 NG3 *CG4 HG41 1.5402 112.77 123.21 105.30 1.1028 +IC CG5 NG3 *CG4 HG42 1.5402 112.77 -121.26 104.50 1.1039 +IC NG3 CG4 CG5 CG6 1.5040 112.77 -47.23 111.99 1.5433 +IC CG6 CG4 *CG5 HG51 1.5433 111.99 119.26 108.44 1.1152 +IC CG6 CG4 *CG5 HG52 1.5433 111.99 -123.11 110.16 1.1110 +IC CG5 CG1 *CG6 HG61 1.5433 108.29 -119.60 109.57 1.1132 +IC CG5 CG1 *CG6 HG62 1.5433 108.29 121.59 110.16 1.1111 + +PRES 2MSB 1.00 ! C16H22N2O3 (010207(S)D), cacha +! This compound has 2-methylamine piperidine at gamma position (S-isomer) +! and benzyl at alpha position +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 ! HG21 HG22 +ATOM OG OG2D1 -0.51 ! \ / +ATOM NT NG2S1 -0.47 ! OG (+1)NG2--CG3 +ATOM HT1 HGP1 0.47 ! || / \ +GROUP ! CG---NT--CGT--CG1 CG4 +ATOM CGT CG321 -0.18 ! / HT1 \ / +ATOM HGT1 HGA2 0.09 ! CC3 CG6--CG5 +ATOM HGT2 HGA2 0.09 ! \ +GROUP ! O24 CC2 +ATOM CG1 CG314 0.29 ! || / +ATOM HG1 HGA1 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 +ATOM NG2 NG3P2 -0.40 ! | \ / \ / \ / \ // \\ +ATOM HG21 HGP2 0.32 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP +ATOM HG22 HGP2 0.32 ! / \ | / || \ __ / +ATOM CG3 CG324 0.20 ! C11 C13---C17 OA1 CD2--CE2 +ATOM HG31 HGA2 0.09 ! Me19 | | | +ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CG4 CG321 -0.18 ! C2 C10 C8 C15 +ATOM HG41 HGA2 0.09 ! | | | +ATOM HG42 HGA2 0.09 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CG5 CG321 -0.18 ! HO C4 C6 OH +ATOM HG51 HGA2 0.09 +ATOM HG52 HGA2 0.09 ! 2MSB (010207(S)D) +GROUP +ATOM CG6 CG321 -0.18 +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 +GROUP +ATOM CC1 CG311 -0.01 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.63 +ATOM OA1 OG2D1 -0.51 +ATOM OA2 OG302 -0.33 +ATOM CB CG321 -0.05 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CZ CG2R61 0.00 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 NG2 +BOND NG2 HG21 NG2 HG22 NG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 +BOND OA2 CB CB HB1 CB HB2 CB CZ +BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP +BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 + +IC CC1 CA OA2 CB 1.5236 109.54 -177.42 116.65 1.4465 +IC CA OA2 CB HB1 1.3366 116.65 -64.52 110.23 1.1158 +IC CA OA2 CB CZ 1.3366 116.65 176.07 113.61 1.5060 +IC CA OA2 CB HB2 1.3366 116.65 54.51 110.79 1.1153 +IC OA2 CB CZ CD2 1.4465 113.61 -112.74 121.20 1.4061 +IC OA2 CB CZ CD1 1.4465 113.61 66.81 119.31 1.4047 +IC CD1 CD2 *CZ CB 1.4047 119.49 179.56 121.20 1.5060 +IC CD2 CZ CB HB1 1.4061 121.20 125.73 106.48 1.1158 +IC CD2 CZ CB HB2 1.4061 121.20 10.45 107.83 1.1153 +IC CB CZ CD1 CE1 1.5060 119.31 179.64 120.28 1.4014 +IC CB CZ CD2 CE2 1.5060 121.20 -179.62 120.19 1.4018 +IC CZ CD1 CE1 CP 1.4047 120.28 0.05 119.95 1.4006 +IC CD1 CE1 CP CE2 1.4014 119.95 0.67 120.10 1.4005 +IC CE1 CP CE2 CD2 1.4006 120.10 -0.64 119.99 1.4018 +IC CE1 CZ *CD1 HD1 1.4014 120.28 -179.54 119.86 1.0801 +IC CE2 CZ *CD2 HD2 1.4018 120.19 179.49 120.24 1.0792 +IC CP CD1 *CE1 HE1 1.4006 119.95 -179.62 120.12 1.0810 +IC CP CD2 *CE2 HE2 1.4005 119.99 179.44 120.33 1.0815 +IC CE1 CE2 *CP HP 1.4006 120.10 -179.39 119.77 1.0816 +IC OG CG NT CGT 1.2228 120.84 -7.65 123.20 1.4570 +IC CG NT CGT CG1 1.3449 123.20 96.54 115.15 1.5486 +IC CG1 NT *CGT HGT1 1.5486 115.15 -123.43 109.82 1.1176 +IC CG1 NT *CGT HGT2 1.5486 115.15 121.48 107.78 1.1146 +IC NT CGT CG1 HG1 1.4570 115.15 68.02 110.07 1.1142 +IC HG1 CGT *CG1 NG2 1.1142 110.07 114.89 108.81 1.5039 +IC HG1 CGT *CG1 CG6 1.1142 110.07 -124.38 114.33 1.5405 +IC CGT CG1 NG2 CG3 1.5486 108.81 179.78 115.31 1.5090 +IC CG3 CG1 *NG2 HG21 1.5090 115.31 125.72 109.31 1.0053 +IC CG3 CG1 *NG2 HG22 1.5090 115.31 -120.05 106.24 1.0090 +IC CG1 NG2 CG3 CG4 1.5039 115.31 -57.58 110.01 1.5313 +IC CG4 NG2 *CG3 HG31 1.5313 110.01 121.64 105.32 1.1035 +IC CG4 NG2 *CG3 HG32 1.5313 110.01 -122.17 105.62 1.1031 +IC NG2 CG3 CG4 CG5 1.5090 110.01 55.45 110.22 1.5360 +IC CG5 CG3 *CG4 HG41 1.5360 110.22 121.05 109.87 1.1134 +IC CG5 CG3 *CG4 HG42 1.5360 110.22 -120.70 110.12 1.1138 +IC CG3 CG4 CG5 CG6 1.5313 110.22 -55.61 110.75 1.5369 +IC CG6 CG4 *CG5 HG51 1.5369 110.75 121.23 109.73 1.1140 +IC CG6 CG4 *CG5 HG52 1.5369 110.75 -121.10 109.70 1.1150 +IC CG5 CG1 *CG6 HG61 1.5369 112.98 -121.21 109.26 1.1128 +IC CG5 CG1 *CG6 HG62 1.5369 112.98 122.27 109.31 1.1139 + + +PRES 2MPS 1.00 ! C7H14N2O (01OH07(S)D), cacha +! This compound has 3-methylamine piperidine at gamma position (S-isomer) +! core residue Bile Acid Basic moiety 1 (BAB1) +DELETE ATOM HT2 +GROUP +ATOM CG CG2O1 0.51 +ATOM OG OG2D1 -0.51 +ATOM NT NG2S1 -0.47 ! HG31 HG32 +ATOM HT1 HGP1 0.47 ! \ / +GROUP ! OG (+1) NG2--CG3 +ATOM CGT CG321 -0.18 ! || / \ +ATOM HGT1 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 +ATOM HGT2 HGA2 0.09 ! / HT1 \ / +GROUP ! CC3 CG6--CG5 +ATOM CG1 CG314 0.29 ! \ +ATOM HG1 HGA1 0.09 ! O24 CC2 +ATOM NG2 NG3P2 -0.40 ! || / +ATOM HG21 HGP2 0.32 ! H Me21 C22 C24 CC1 +ATOM HG22 HGP2 0.32 ! | \ / \ / \ / \ +ATOM CG3 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2 +ATOM HG31 HGA2 0.09 ! / \ | / || +ATOM HG32 HGA2 0.09 ! C11 C13---C17 OA1 +GROUP ! Me19 | | | +ATOM CG4 CG321 -0.18 ! C1 | C9 C14 C16 +ATOM HG41 HGA2 0.09 ! / \|/ \ / \ / +ATOM HG42 HGA2 0.09 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM CG5 CG321 -0.18 ! C3 C5 C7 +ATOM HG51 HGA2 0.09 ! / \ / \ / \ +ATOM HG52 HGA2 0.09 ! HO C4 C6 OH +GROUP +ATOM CG6 CG321 -0.18 ! 2MPS (01OH07(S)D) +ATOM HG61 HGA2 0.09 +ATOM HG62 HGA2 0.09 + +BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 +BOND CG1 HG1 CG1 NG2 +BOND NG2 HG21 NG2 HG22 NG2 CG3 +BOND CG3 HG31 CG3 HG32 CG3 CG4 +BOND CG4 HG41 CG4 HG42 CG4 CG5 +BOND CG5 HG51 CG5 HG52 CG5 CG6 +BOND CG6 HG61 CG6 HG62 CG6 CG1 + +IC OG CG NT CGT 1.2255 120.76 -0.11 124.20 1.4535 +IC CG NT CGT CG1 1.3396 124.20 89.00 113.92 1.5472 +IC CG1 NT *CGT HGT1 1.5472 113.92 -122.19 110.38 1.1160 +IC CG1 NT *CGT HGT2 1.5472 113.92 121.49 108.57 1.1134 +IC NT CGT CG1 HG1 1.4535 113.92 -58.25 109.55 1.1156 +IC HG1 CGT *CG1 NG2 1.1156 109.55 114.51 110.44 1.4973 +IC HG1 CGT *CG1 CG6 1.1156 109.55 -123.47 112.81 1.5409 +IC CGT CG1 NG2 CG3 1.5472 110.44 175.74 117.06 1.5009 +IC CG3 CG1 *NG2 HG21 1.5009 117.06 121.42 108.94 1.0280 +IC CG3 CG1 *NG2 HG22 1.5009 117.06 -127.82 109.50 1.0039 +IC CG1 NG2 CG3 CG4 1.4973 117.06 -54.19 110.53 1.5314 +IC CG4 NG2 *CG3 HG31 1.5314 110.53 121.79 104.60 1.1041 +IC CG4 NG2 *CG3 HG32 1.5314 110.53 -123.22 105.06 1.1033 +IC NG2 CG3 CG4 CG5 1.5009 110.53 54.50 110.14 1.5371 +IC CG5 CG3 *CG4 HG41 1.5371 110.14 121.18 109.65 1.1124 +IC CG5 CG3 *CG4 HG42 1.5371 110.14 -120.57 109.68 1.1132 +IC CG3 CG4 CG5 CG6 1.5314 110.14 -56.74 110.53 1.5373 +IC CG6 CG4 *CG5 HG51 1.5373 110.53 120.76 109.61 1.1141 +IC CG6 CG4 *CG5 HG52 1.5373 110.53 -121.25 109.83 1.1138 +IC CG5 CG1 *CG6 HG61 1.5373 112.98 -121.67 108.73 1.1128 +IC CG5 CG1 *CG6 HG62 1.5373 112.98 121.47 109.00 1.1129 + +PRES 3A2MPD 0.00 ! C8H9N2O Gamma-3-Amino-2-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 Me(CM) +GROUP ! || | | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CD2 CG2R61 0.300 ! / \|/ \ / \ / +ATOM CM CG331 -0.270 ! C2 C10 C8 C15 +ATOM HM1 HGA3 0.090 ! | | | +ATOM HM2 HGA3 0.090 ! C3 C5 C7 +ATOM HM3 HGA3 0.090 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM NZ NG2R60 -0.600 +GROUP ! 3A2MPD +ATOM CP CG2R61 0.180 +ATOM HP HGR62 0.120 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR62 0.115 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 CM CM HM1 CM HM2 CM HM3 +BOND CD2 NZ NZ CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5543 115.92 -36.64 118.00 1.3402 +IC CG CZ *NG HG 1.3402 127.24 -172.12 113.52 1.0153 +IC NG CC3 *CG OG 1.3402 118.00 -178.84 119.23 1.2279 +IC CC3 CG NG CZ 1.5047 118.00 -177.11 127.24 1.4173 +IC CG NG CZ CD2 1.3402 127.24 -53.74 126.63 1.4232 +IC NG CZ CD2 NZ 1.4173 126.63 -179.11 121.18 1.3371 +IC CZ CD2 NZ CP 1.4232 121.18 1.08 120.70 1.3284 +IC CD2 NZ CP CE1 1.3371 120.70 0.72 122.63 1.3997 +IC NZ CP CE1 CD1 1.3284 122.63 -1.05 117.83 1.4014 +IC CZ NZ *CD2 CM 1.4232 121.18 -177.19 115.74 1.4939 +IC CZ CD2 CM HM1 1.4232 123.02 84.73 108.13 1.1092 +IC HM1 CD2 *CM HM2 1.1092 108.13 119.79 109.25 1.1096 +IC HM1 CD2 *CM HM3 1.1092 108.13 -120.01 109.21 1.1094 +IC CZ CE1 *CD1 HD1 1.4045 119.82 179.62 121.08 1.0815 +IC NZ CE1 *CP HP 1.3284 122.63 -178.98 122.17 1.0800 +IC CP CD1 *CE1 HE1 1.3997 117.83 179.97 121.02 1.0771 + + +PRES 3A2MPP 0.00 ! C17H17N2O3 Gamma-3-Amino-2-methyl Pyridine GA CDCA Amide (alpha protected), cacha +! core residue Glutamic Acid CDCA Amide (GA) + ! CJ1--CK1 +DELETE ATOM OG1 ! // \\ +DELETE ATOM OG2 ! CY CQ +GROUP ! / \ __ / +ATOM CC3 CG321 -0.18 ! OA2--CB CJ2--CK2 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA1 Me(CM) +GROUP ! || | | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CD2 CG2R61 0.300 ! / \|/ \ / \ / +ATOM CM CG331 -0.270 ! C2 C10 C8 C15 +ATOM HM1 HGA3 0.090 ! | | | +ATOM HM2 HGA3 0.090 ! C3 C5 C7 +ATOM HM3 HGA3 0.090 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM NZ NG2R60 -0.600 +GROUP ! 3A2MPP +ATOM CP CG2R61 0.180 +ATOM HP HGR62 0.120 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR62 0.115 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +GROUP +ATOM CC1 CG311 -0.01 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.63 +ATOM OA1 OG2D1 -0.51 +ATOM OA2 OG302 -0.33 +ATOM CB CG321 -0.05 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 CM CM HM1 CM HM2 CM HM3 +BOND CD2 NZ NZ CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 NG OG + +IC CC1 CA OA2 CB 1.5221 108.68 -175.12 115.77 1.4469 +IC HC1 CC1 CA OA2 1.1139 106.96 -144.03 108.68 1.3393 +IC HB1 CB OA2 CA 1.1164 110.99 52.62 115.77 1.3393 +IC HB2 CB OA2 CA 1.1155 110.08 -66.34 115.77 1.3393 +IC CY CB OA2 CA 1.5032 113.31 171.98 115.77 1.3393 +IC CJ2 CY CB OA2 1.4045 119.10 -63.26 113.31 1.4469 +IC CJ1 CY CB OA2 1.4049 121.26 115.57 113.31 1.4469 +IC CJ1 CJ2 *CY CB 1.4049 119.63 178.85 119.10 1.5032 +IC CJ2 CY CB HB1 1.4045 119.10 58.82 106.19 1.1164 +IC CJ2 CY CB HB2 1.4045 119.10 174.18 108.48 1.1155 +IC CB CY CJ1 CK1 1.5032 121.26 -179.06 120.12 1.4017 +IC CB CY CJ2 CK2 1.5032 119.10 179.04 120.23 1.4010 +IC CY CJ1 CK1 CQ 1.4049 120.12 0.13 120.01 1.4014 +IC CJ1 CK1 CQ CK2 1.4017 120.01 0.02 120.07 1.4012 +IC CK1 CQ CK2 CJ2 1.4014 120.07 -0.07 119.94 1.4010 +IC CK1 CY *CJ1 HJ1 1.4017 120.12 179.89 120.04 1.0798 +IC CK2 CY *CJ2 HJ2 1.4010 120.23 -179.86 119.77 1.0802 +IC CQ CJ1 *CK1 HK1 1.4014 120.01 -179.98 120.02 1.0806 +IC CQ CJ2 *CK2 HK2 1.4012 119.94 179.88 120.03 1.0807 +IC CK1 CK2 *CQ HQ 1.4014 120.07 179.94 119.96 1.0807 +IC CC2 CC3 CG NG 1.5542 114.91 -16.91 117.82 1.3394 +IC CG CZ *NG HG 1.3394 123.27 -179.51 116.62 0.9904 +IC NG CC3 *CG OG 1.3394 117.82 179.62 119.61 1.2236 +IC CC3 CG NG CZ 1.4992 117.82 177.13 123.27 1.4197 +IC CG NG CZ CD2 1.3394 123.27 -69.73 124.04 1.4247 +IC NG CZ CD2 NZ 1.4197 124.04 -176.97 120.97 1.3327 +IC CZ CD2 NZ CP 1.4247 120.97 0.50 121.13 1.3277 +IC CD2 NZ CP CE1 1.3327 121.13 1.14 122.26 1.4005 +IC NZ CP CE1 CD1 1.3277 122.26 -0.91 118.06 1.4035 +IC CZ NZ *CD2 CM 1.4247 120.97 -178.59 116.57 1.4945 +IC CZ CD2 CM HM1 1.4247 122.45 71.53 108.26 1.1096 +IC HM1 CD2 *CM HM2 1.1096 108.26 119.36 109.30 1.1107 +IC HM1 CD2 *CM HM3 1.1096 108.26 -120.51 109.27 1.1089 +IC CZ CE1 *CD1 HD1 1.4037 119.50 -179.00 120.49 1.0791 +IC NZ CE1 *CP HP 1.3277 122.26 -179.11 122.38 1.0810 +IC CP CD1 *CE1 HE1 1.4005 118.06 179.76 121.28 1.0781 + + +PRES 3A4MPD 0.00 ! C8H9N2O Gamma-3-Amino-4-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP ! OA1 +ATOM CC3 CG321 -0.18 ! | +ATOM HC3A HGA2 0.09 ! O24 CA--OA2 +ATOM HC3B HGA2 0.09 ! || | +GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +ATOM CG CG2O1 0.52 ! | \ / \ / \ / \ / \ / \ // \\ +ATOM OG OG2D1 -0.52 ! C12 Me18 C20 C23 NH CC2 CG CZ CP +GROUP ! / \ | / || \ __ / +ATOM NG NG2S1 -0.47 ! C11 C13---C17 OG CD1--CE1 +ATOM HG HGP1 0.33 ! Me19 | | | | +ATOM CZ CG2R61 0.14 ! C1 | C9 C14 C16 Me(CM) +GROUP ! / \|/ \ / \ / +ATOM CD2 CG2R61 0.180 ! C2 C10 C8 C15 +ATOM HD2 HGR62 0.120 ! | | | +GROUP ! C3 C5 C7 +ATOM NZ NG2R60 -0.600 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM CP CG2R61 0.180 +ATOM HP HGR62 0.120 ! 3A4MPD +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR62 0.115 +GROUP +ATOM CD1 CG2R61 0.000 +ATOM CM CG331 -0.270 +ATOM HM1 HGA3 0.090 +ATOM HM2 HGA3 0.090 +ATOM HM3 HGA3 0.090 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 +BOND CD2 NZ NZ CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 CM +BOND CM HM1 CM HM2 CM HM3 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5525 114.66 -48.60 118.08 1.3462 +IC CG CZ *NG HG 1.3462 126.54 -178.10 115.39 1.0162 +IC NG CC3 *CG OG 1.3462 118.08 -179.48 119.23 1.2283 +IC CC3 CG NG CZ 1.5020 118.08 -178.29 126.54 1.4265 +IC CG NG CZ CD2 1.3462 126.54 26.39 123.95 1.4120 +IC NG CZ CD2 NZ 1.4265 123.95 -179.67 124.64 1.3366 +IC CZ CD2 NZ CP 1.4120 124.64 1.51 118.03 1.3276 +IC CD2 NZ CP CE1 1.3366 118.03 0.27 123.29 1.3997 +IC NZ CP CE1 CD1 1.3276 123.29 -0.52 118.73 1.4069 +IC CZ NZ *CD2 HD2 1.4120 124.64 178.81 114.94 1.0798 +IC NZ CE1 *CP HP 1.3276 123.29 -179.59 121.83 1.0808 +IC CP CD1 *CE1 HE1 1.3997 118.73 -179.92 120.40 1.0767 +IC CZ NZ *CD1 CM 1.4166 60.12 161.97 177.14 1.5012 +IC CZ CD1 CM HM1 1.4166 122.60 -76.39 108.52 1.1122 +IC HM1 CD1 *CM HM2 1.1122 108.52 118.88 109.64 1.1117 +IC HM1 CD1 *CM HM3 1.1122 108.52 -120.43 110.64 1.1100 + + +PRES 3A5MPD 0.00 ! C8H9N2O Gamma-3-Amino-5-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | | +GROUP ! C1 | C9 C14 C16 Me(CM) +ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ / +ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM NZ NG2R60 -0.600 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 0.180 ! HO C4 C6 OH +ATOM HP HGR62 0.120 +GROUP ! 3A5MPD +ATOM CE1 CG2R61 0.000 +ATOM CM CG331 -0.270 +ATOM HM1 HGA3 0.090 +ATOM HM2 HGA3 0.090 +ATOM HM3 HGA3 0.090 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP +BOND CP CE1 CE1 CM CM HM1 CM HM2 CM HM3 +BOND CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5534 114.93 -46.79 117.53 1.3423 +IC CG CZ *NG HG 1.3423 128.66 -179.60 113.69 1.0157 +IC NG CC3 *CG OG 1.3423 117.53 -179.09 119.44 1.2280 +IC CC3 CG NG CZ 1.5029 117.53 -179.23 128.66 1.4204 +IC CG NG CZ CD2 1.3423 128.66 -3.33 126.46 1.4112 +IC NG CZ CD2 NZ 1.4204 126.46 -179.70 123.49 1.3393 +IC CZ CD2 NZ CP 1.4112 123.49 -0.17 118.65 1.3332 +IC CD2 NZ CP CE1 1.3393 118.65 -0.04 123.55 1.4122 +IC NZ CP CE1 CD1 1.3332 123.55 0.33 116.91 1.4049 +IC CZ NZ *CD2 HD2 1.4112 123.49 -179.82 117.24 1.0814 +IC CZ CE1 *CD1 HD1 1.4037 120.52 -179.76 120.10 1.0806 +IC NZ CE1 *CP HP 1.3332 123.55 179.99 119.15 1.0821 +IC CP CD1 *CE1 CM 1.4122 116.91 -179.23 120.70 1.5005 +IC CD1 CE1 CM HM1 1.4049 120.70 82.83 108.60 1.1108 +IC HM1 CE1 *CM HM2 1.1108 108.60 120.58 109.86 1.1106 +IC HM1 CE1 *CM HM3 1.1108 108.60 -119.40 109.06 1.1121 + + +PRES 3A6MPD 0.00 ! C8H9N2O Gamma-3-Amino-6-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP--Me(CM) +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ / +ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM NZ NG2R60 -0.600 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 0.300 ! HO C4 C6 OH +ATOM CM CG331 -0.270 +ATOM HM1 HGA3 0.090 ! 3A6MPD +ATOM HM2 HGA3 0.090 +ATOM HM3 HGA3 0.090 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR62 0.115 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 +BOND CD2 NZ NZ CP CP CM CM HM1 CM HM2 CM HM3 +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5536 114.92 -47.92 117.56 1.3422 +IC CG CZ *NG HG 1.3422 128.44 -179.56 113.65 1.0157 +IC NG CC3 *CG OG 1.3422 117.56 -179.06 119.47 1.2281 +IC CC3 CG NG CZ 1.5031 117.56 -179.10 128.44 1.4197 +IC CG NG CZ CD2 1.3422 128.44 -3.17 126.56 1.4088 +IC NG CZ CD2 NZ 1.4197 126.56 179.85 123.64 1.3373 +IC CZ CD2 NZ CP 1.4088 123.64 -0.45 119.84 1.3272 +IC CD2 NZ CP CE1 1.3373 119.84 0.10 121.50 1.4077 +IC NZ CP CE1 CD1 1.3272 121.50 0.08 118.83 1.4038 +IC CZ NZ *CD2 HD2 1.4088 123.64 -179.72 115.15 1.0789 +IC CZ CE1 *CD1 HD1 1.4042 119.69 -179.90 120.71 1.0810 +IC CP CD1 *CE1 HE1 1.4077 118.83 179.98 120.81 1.0765 +IC NZ CE1 *CP CM 1.3272 121.50 179.95 121.15 1.4853 +IC CE1 CP CM HM1 1.4077 121.15 120.74 108.01 1.1094 +IC HM1 CD2 *CM HM2 1.1094 97.28 111.25 97.26 1.1094 +IC HM1 CD2 *CM HM3 1.1094 97.28 -124.39 129.99 1.1093 + + +PRES 4A2MPD 0.00 ! C8H9N2O Gamma-4-Amino-2-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---CE2 +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | | +GROUP ! C1 | C9 C14 C16 Me(CM) +ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ / +ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM CE2 CG2R61 0.180 ! C3 C5 C7 +ATOM HE2 HGR62 0.120 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM NZ NG2R60 -0.600 +GROUP ! 4A2MPD +ATOM CE1 CG2R61 0.300 +ATOM CM CG331 -0.270 +ATOM HM1 HGA3 0.090 +ATOM HM2 HGA3 0.090 +ATOM HM3 HGA3 0.090 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 CE2 NZ +BOND NZ CE1 CE1 CM CM HM1 CM HM2 CM HM3 +BOND CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5535 114.99 -47.53 117.29 1.3441 +IC CG CZ *NG HG 1.3441 129.75 -179.09 112.92 1.0149 +IC NG CC3 *CG OG 1.3441 117.29 -178.78 119.12 1.2283 +IC CC3 CG NG CZ 1.5032 117.29 -179.46 129.75 1.4176 +IC CG NG CZ CD2 1.3441 129.75 -11.88 125.49 1.4013 +IC NG CZ CD2 CE2 1.4176 125.49 178.88 118.08 1.3986 +IC CZ CD2 CE2 NZ 1.4013 118.08 -0.21 122.51 1.3287 +IC CD2 CE2 NZ CE1 1.3986 122.51 0.05 120.56 1.3285 +IC CE2 NZ CE1 CD1 1.3287 120.56 -0.23 121.12 1.4025 +IC CZ CE2 *CD2 HD2 1.4013 118.08 -179.53 120.08 1.0753 +IC CZ CE1 *CD1 HD1 1.4024 119.20 -179.99 120.55 1.0781 +IC NZ CD2 *CE2 HE2 1.3287 122.51 -179.90 122.11 1.0803 +IC NZ CD1 *CE1 CM 1.3285 121.12 179.43 121.32 1.4855 +IC CD1 CE1 CM HM1 1.4025 121.32 126.89 108.18 1.1092 +IC HM1 CE1 *CM HM2 1.1092 108.18 119.25 108.09 1.1089 +IC HM1 CE1 *CM HM3 1.1092 108.18 -120.30 109.96 1.1104 + + +PRES 4A2MPP 0.00 ! C17H17N2O3 Gamma-4-Amino-2-methyl Pyridine GA CDCA Amide (alpha protected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 ! CJ1--CK1 +GROUP ! // \\ +ATOM CC3 CG321 -0.18 ! OA1 CY CQ +ATOM HC3A HGA2 0.09 ! | / \ __ / +ATOM HC3B HGA2 0.09 ! O24 CA--OA2--CB CJ2--CK2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---CE2 +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | | +GROUP ! C1 | C9 C14 C16 Me(CM) +ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ / +ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM CE2 CG2R61 0.180 ! C3 C5 C7 +ATOM HE2 HGR62 0.120 ! / \ / \ / \ +GROUP ! HO C4 C6 OH +ATOM NZ NG2R60 -0.600 +GROUP ! 4A2MPP +ATOM CE1 CG2R61 0.300 +ATOM CM CG331 -0.270 +ATOM HM1 HGA3 0.090 +ATOM HM2 HGA3 0.090 +ATOM HM3 HGA3 0.090 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +GROUP +ATOM CC1 CG311 -0.01 +ATOM HC1 HGA1 0.09 +ATOM CA CG2O2 0.63 +ATOM OA1 OG2D1 -0.51 +ATOM OA2 OG302 -0.33 +ATOM CB CG321 -0.05 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 + +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 CE2 NZ +BOND NZ CE1 CE1 CM CM HM1 CM HM2 CM HM3 +BOND CE1 CD1 CD1 HD1 CD1 CZ +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CG CC3 NG OG + +IC CC1 CA OA2 CB 1.5239 109.11 -178.78 115.31 1.4471 +IC HC1 CC1 CA OA2 1.1142 106.36 -134.87 109.11 1.3428 +IC HB1 CB OA2 CA 1.1164 110.53 59.15 115.31 1.3428 +IC HB2 CB OA2 CA 1.1163 110.59 -59.31 115.31 1.3428 +IC CY CB OA2 CA 1.5039 113.58 179.93 115.31 1.3428 +IC CJ2 CY CB OA2 1.4046 120.25 -90.46 113.58 1.4471 +IC CJ1 CY CB OA2 1.4046 120.15 88.33 113.58 1.4471 +IC CJ1 CJ2 *CY CB 1.4046 119.59 178.79 120.25 1.5039 +IC CJ2 CY CB HB1 1.4046 120.25 32.06 107.40 1.1164 +IC CJ2 CY CB HB2 1.4046 120.25 146.97 107.35 1.1163 +IC CB CY CJ1 CK1 1.5039 120.15 -179.79 120.20 1.4015 +IC CB CY CJ2 CK2 1.5039 120.25 179.88 120.19 1.4014 +IC CY CJ1 CK1 CQ 1.4046 120.20 0.22 119.97 1.4011 +IC CJ1 CK1 CQ CK2 1.4015 119.97 0.48 120.05 1.4013 +IC CK1 CQ CK2 CJ2 1.4011 120.05 -0.38 119.98 1.4014 +IC CK1 CY *CJ1 HJ1 1.4015 120.20 -179.58 119.84 1.0799 +IC CK2 CY *CJ2 HJ2 1.4014 120.19 179.61 119.87 1.0801 +IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0807 +IC CQ CJ2 *CK2 HK2 1.4013 119.98 179.84 119.99 1.0807 +IC CK1 CK2 *CQ HQ 1.4011 120.05 -179.99 119.97 1.0807 +IC CC2 CC3 CG NG 1.5519 114.50 13.96 116.90 1.3446 +IC CG CZ *NG HG 1.3446 129.24 179.51 114.07 0.9892 +IC NG CC3 *CG OG 1.3446 116.90 179.09 119.15 1.2233 +IC CC3 CG NG CZ 1.5018 116.90 -179.29 129.24 1.4197 +IC CG NG CZ CD2 1.3446 129.24 13.84 125.26 1.4018 +IC NG CZ CD2 CE2 1.4197 125.26 -179.01 118.17 1.3982 +IC CZ CD2 CE2 NZ 1.4018 118.17 0.19 121.97 1.3275 +IC CD2 CE2 NZ CE1 1.3982 121.97 0.25 121.39 1.3249 +IC CE2 NZ CE1 CD1 1.3275 121.39 -0.27 120.72 1.4039 +IC CZ CE2 *CD2 HD2 1.4018 118.17 179.45 119.73 1.0761 +IC CZ CE1 *CD1 HD1 1.4037 119.12 179.72 120.00 1.0760 +IC NZ CD2 *CE2 HE2 1.3275 121.97 -179.97 122.47 1.0810 +IC NZ CD1 *CE1 CM 1.3249 120.72 -179.86 121.70 1.4852 +IC CD1 CE1 CM HM1 1.4039 121.70 120.68 108.10 1.1099 +IC HM1 CE1 *CM HM2 1.1099 108.10 118.69 108.12 1.1099 +IC HM1 CE1 *CM HM3 1.1099 108.10 -120.64 110.47 1.1094 + + +PRES 3A6BPD 0.00 ! C7H6BrN2O Gamma-3-Amino-6-bromo Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP--BR +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CD2 CG2R61 0.120 ! / \|/ \ / \ / +ATOM HD2 HGR62 0.270 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM NZ NG2R60 -0.600 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 -0.080 ! HO C4 C6 OH +ATOM BR BRGR1 -0.100 +GROUP ! 3A6BPD +ATOM CE1 CG2R61 0.120 +ATOM HE1 HGR62 0.270 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 +BOND CD2 NZ NZ CP CP BR +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5540 115.24 -45.81 117.72 1.3410 +IC CG CZ *NG HG 1.3410 128.42 -179.30 113.55 1.0153 +IC NG CC3 *CG OG 1.3410 117.72 -179.06 119.68 1.2286 +IC CC3 CG NG CZ 1.5034 117.72 -178.25 128.42 1.4176 +IC CG NG CZ CD2 1.3410 128.42 -3.63 126.12 1.4068 +IC NG CZ CD2 NZ 1.4176 126.12 179.74 123.57 1.3372 +IC CZ CD2 NZ CP 1.4068 123.57 -0.57 119.25 1.3290 +IC CD2 NZ CP CE1 1.3372 119.25 0.00 122.25 1.4059 +IC NZ CP CE1 CD1 1.3290 122.25 0.26 118.39 1.4018 +IC CZ NZ *CD2 HD2 1.4068 123.57 -179.82 116.18 1.0787 +IC CZ CE1 *CD1 HD1 1.4032 119.66 -179.83 120.65 1.0797 +IC CP CD1 *CE1 HE1 1.4059 118.39 -179.97 121.47 1.0746 +IC NZ CE1 *CP BR 1.3290 122.25 179.86 118.80 1.9014 + + +PRES 3A5BPD 0.00 ! C7H6BrN2O Gamma-3-Amino-5-bromo Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 ! OA1 +ATOM HC3A HGA2 0.09 ! | +ATOM HC3B HGA2 0.09 ! O24 CA--OA2 +GROUP ! || | +ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ +GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP +ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / +ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 +ATOM CZ CG2R61 0.14 ! Me19 | | | | +GROUP ! C1 | C9 C14 C16 Br +ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ / +ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM NZ NG2R60 -0.600 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CP CG2R61 0.120 ! HO C4 C6 OH +ATOM HP HGR62 0.270 +GROUP ! 3A5BPD +ATOM CE1 CG2R61 -0.080 +ATOM BR BRGR1 -0.100 +GROUP +ATOM CD1 CG2R61 -0.060 +ATOM HD1 HGR62 0.150 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 +BOND CD2 NZ NZ CP CP HP +BOND CP CE1 CE1 BR CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5539 114.93 -46.89 117.47 1.3414 +IC CG CZ *NG HG 1.3414 128.73 -179.59 113.40 1.0162 +IC NG CC3 *CG OG 1.3414 117.47 -179.17 119.56 1.2281 +IC CC3 CG NG CZ 1.5032 117.47 -179.42 128.73 1.4192 +IC CG NG CZ CD2 1.3414 128.73 -1.78 126.47 1.4101 +IC NG CZ CD2 NZ 1.4192 126.47 -179.99 124.16 1.3390 +IC CZ CD2 NZ CP 1.4101 124.16 -0.27 118.04 1.3323 +IC CD2 NZ CP CE1 1.3390 118.04 0.09 123.58 1.4040 +IC NZ CP CE1 CD1 1.3323 123.58 0.00 117.68 1.4046 +IC CZ NZ *CD2 HD2 1.4101 124.16 -179.81 114.91 1.0791 +IC CZ CE1 *CD1 HD1 1.4055 119.88 -179.96 120.93 1.0813 +IC CP CD1 *CE1 BR 1.4040 117.68 180.00 121.49 1.9030 +IC NZ CE1 *CP HP 1.3323 123.58 179.98 120.99 1.0802 + + +PRES 3CPD 0.00 ! C9H11N2O Gamma-3-Amide Pyridine Lysine CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM CG +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 +ATOM HC3B HGA2 0.09 +GROUP ! OA1 +ATOM CC4 CG321 -0.18 ! | +ATOM HC4A HGA2 0.09 ! O24 CA--OA2 OC +ATOM HC4B HGA2 0.09 ! || | || +GROUP ! OH Me21 C22 C24 CC1 CC3 CC5 CC CD2---NZ +ATOM CC5 CG321 -0.02 ! | \ / \ / \ / \ / \ / \ / \ // \\ +ATOM HC5A HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CC4 NG CZ CP +ATOM HC5B HGA2 0.09 ! / \ | / \ __ / +ATOM NG NG2S1 -0.47 ! C11 C13---C17 CD1--CE1 +ATOM HG HGP1 0.31 ! Me19 | | | +GROUP ! C1 | C9 C14 C16 +ATOM CC CG2O1 0.52 ! / \|/ \ / \ / +ATOM OC OG2D1 -0.52 ! C2 C10 C8 C15 +GROUP ! | | | +ATOM CZ CG2R61 0.00 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CD2 CG2R61 0.180 ! HO C4 C6 OH +ATOM HD2 HGR62 0.120 +GROUP ! 3CPD +ATOM NZ NG2R60 -0.600 +GROUP +ATOM CP CG2R61 0.180 +ATOM HP HGR62 0.120 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CC3 CC4 CC4 HC4A CC4 HC4B CC4 CC5 +BOND CC5 HC5A CC5 HC5B CC5 NG NG HG +BOND NG CC CC OC CC CZ +BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +IMPR CC CZ NG OC + +IC CC1 CC2 CC3 CC4 1.5507 114.34 180.00 115.13 1.5423 +IC CC2 CC3 CC4 HC4A 1.5420 115.13 47.51 110.26 1.1108 +IC HC4A CC3 *CC4 HC4B 1.1108 110.26 116.79 107.05 1.1139 +IC CC2 CC3 CC4 CC5 1.5420 115.13 -77.09 115.20 1.5407 +IC CC3 CC4 CC5 HC5A 1.5423 115.20 -159.28 108.95 1.1153 +IC HC5A NG *CC5 HC5B 1.1153 110.83 -116.80 108.42 1.1148 +IC CC3 CC4 CC5 NG 1.5423 115.20 76.82 113.35 1.4396 +IC CC4 CC5 NG CC 1.5407 113.35 94.14 123.08 1.3465 +IC CC5 CC *NG HG 1.4396 123.08 180.00 123.02 1.0168 +IC CC5 NG CC CZ 1.4396 123.08 -179.48 120.02 1.4949 +IC NG CZ *CC OC 1.3465 120.02 -179.84 119.11 1.2317 +IC NG CC CZ CD2 1.3465 120.02 -0.44 123.04 1.4096 +IC CC CZ CD2 NZ 1.4949 123.04 179.89 122.97 1.3360 +IC CZ CD2 NZ CP 1.4096 122.97 -0.08 119.87 1.3266 +IC CD2 NZ CP CE1 1.3360 119.87 0.09 122.66 1.4001 +IC NZ CP CE1 CD1 1.3266 122.66 -0.04 117.99 1.4032 +IC CZ NZ *CD2 HD2 1.4096 122.97 -179.95 114.38 1.0801 +IC CZ CE1 *CD1 HD1 1.4162 119.80 -179.92 119.66 1.0810 +IC NZ CE1 *CP HP 1.3266 122.66 -179.97 122.30 1.0805 +IC CP CD1 *CE1 HE1 1.4001 117.99 179.95 121.24 1.0773 + +PRES 3A26PD 0.60 ! C4H6 Gamma-3-Amino-2,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! 1st patch Glutamic Acid CDCA Amide (GA); 2nd patch 3APD *** double patch *** +DELETE ATOM HD2 +DELETE ATOM HP +ATOM CD2 CG2R61 0.300 ! CM2 +ATOM CM1 CG331 -0.270 ! | +ATOM HM11 HGA3 0.090 ! NG CD2---NZ +ATOM HM12 HGA3 0.090 ! / \ // \\ +ATOM HM13 HGA3 0.090 ! -----CGP CZ CP--CM2 +ATOM CP CG2R61 0.300 ! || \ __ / +ATOM CM2 CG331 -0.270 ! OGP CD1--CE1 +ATOM HM21 HGA3 0.090 +ATOM HM22 HGA3 0.090 +ATOM HM23 HGA3 0.090 +BOND CD2 CM1 CM1 HM11 CM1 HM12 CM1 HM13 +BOND CP CM2 CM2 HM21 CM2 HM22 CM2 HM23 +IC CZ NZ *CD2 CM1 1.4232 120.79 -176.99 115.58 1.4943 +IC CZ CD2 CM1 HM11 1.4232 123.56 83.84 108.07 1.1092 +IC HM11 CD2 *CM1 HM12 1.1092 108.07 119.91 109.35 1.1096 +IC HM11 CD2 *CM1 HM13 1.1092 108.07 -119.82 109.06 1.1094 +IC NZ CE1 *CP CM2 1.3247 120.93 -179.02 120.29 1.4852 +IC NZ CP CM2 HM21 1.3247 118.78 121.68 108.66 1.1090 +IC HM21 CP *CM2 HM22 1.1090 108.66 120.57 108.58 1.1091 +IC HM21 CP *CM2 HM23 1.1090 108.66 -119.74 108.92 1.1105 + + +PRES 3A46PD 0.00 ! C9H11N2O Gamma-3-Amino-4,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 ! OA1 +ATOM HC3B HGA2 0.09 ! | +GROUP ! O24 CA--OA2 +ATOM CG CG2O1 0.52 ! || | +ATOM OG OG2D1 -0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ +GROUP ! | \ / \ / \ / \ / \ / \ // \\ +ATOM NG NG2S1 -0.47 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--CM2 +ATOM HG HGP1 0.33 ! / \ | / || \ __ / +ATOM CZ CG2R61 0.14 ! C11 C13---C17 OG CD1--CE1 +GROUP ! Me19 | | | | +ATOM CD2 CG2R61 0.180 ! C1 | C9 C14 C16 CM1 +ATOM HD2 HGR62 0.120 ! / \|/ \ / \ / +GROUP ! C2 C10 C8 C15 +ATOM NZ NG2R60 -0.600 ! | | | +GROUP ! C3 C5 C7 +ATOM CP CG2R61 0.300 ! / \ / \ / \ +ATOM CM2 CG331 -0.270 ! HO C4 C6 OH +ATOM HM21 HGA3 0.090 +ATOM HM22 HGA3 0.090 +ATOM HM23 HGA3 0.090 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR62 0.115 +GROUP +ATOM CD1 CG2R61 0.000 +ATOM CM1 CG331 -0.270 +ATOM HM11 HGA3 0.090 +ATOM HM12 HGA3 0.090 +ATOM HM13 HGA3 0.090 + +BOND CG OG CG NG NG HG NG CZ +BOND CZ CD2 CD2 HD2 +BOND CD2 NZ NZ CP CP CM2 CM2 HM21 CM2 HM22 CM2 HM23 +BOND CP CE1 CE1 HE1 CE1 CD1 +BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 +BOND CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5525 114.68 -48.50 118.09 1.3462 +IC CG CZ *NG HG 1.3462 126.53 -178.06 115.39 1.0163 +IC NG CC3 *CG OG 1.3462 118.09 -179.48 119.24 1.2283 +IC CC3 CG NG CZ 1.5020 118.09 -178.28 126.53 1.4265 +IC CG NG CZ CD2 1.3462 126.53 26.25 123.98 1.4099 +IC NG CZ CD2 NZ 1.4265 123.98 -179.65 124.10 1.3349 +IC CZ CD2 NZ CP 1.4099 124.10 1.50 119.63 1.3248 +IC CD2 NZ CP CE1 1.3349 119.63 0.31 121.47 1.4025 +IC NZ CP CE1 CD1 1.3248 121.47 -0.57 119.67 1.4057 +IC CP CD1 *CE1 HE1 1.4025 119.67 -179.96 120.27 1.0763 +IC CZ NZ *CD2 HD2 1.4099 124.10 178.82 115.20 1.0797 +IC CZ CE1 *CD1 CM1 1.4153 118.74 -179.91 118.59 1.5010 +IC CZ CD1 CM1 HM11 1.4153 122.67 42.43 109.65 1.1117 +IC HM11 CD1 *CM1 HM12 1.1117 109.65 120.69 110.64 1.1101 +IC HM11 CD1 *CM1 HM13 1.1117 109.65 -118.88 108.52 1.1122 +IC NZ CE1 *CP CM2 1.3248 121.47 -179.55 119.98 1.4855 +IC NZ CP CM2 HM21 1.3248 118.55 120.51 108.65 1.1091 +IC HM21 CP *CM2 HM22 1.1091 108.65 120.62 108.66 1.1090 +IC HM21 CP *CM2 HM23 1.1091 108.65 -119.67 108.93 1.1106 + + +PRES 2A46PD 0.30 ! C4H6 Gamma-2-Amino 4,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! double patch +! 1st patch Glutamic Acid CDCA Amide (GA); 2nd patch 2APD +DELETE ATOM HE1 +DELETE ATOM HE2 ! CM2 +ATOM CE1 CG2R61 0.000 ! | +ATOM CM1 CG331 -0.270 ! NG NZ---CE2 +ATOM HM11 HGA3 0.090 ! / \ // \\ +ATOM HM12 HGA3 0.090 ! ----CG CZ CP +ATOM HM13 HGA3 0.090 ! || \ __ / +ATOM CE2 CG2R61 0.300 ! OG CD1--CE1 +ATOM CM2 CG331 -0.270 ! | +ATOM HM21 HGA3 0.090 ! CM1 +ATOM HM22 HGA3 0.090 +ATOM HM23 HGA3 0.090 +BOND CE1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 +BOND CE2 CM2 CM2 HM21 CM2 HM22 CM2 HM23 +IC CD1 CP *CE1 CM1 1.4049 118.22 -179.92 120.32 1.4954 +IC CD1 CE1 CM1 HM11 1.4049 121.46 120.27 108.89 1.1107 +IC HM11 CE1 *CM1 HM12 1.1107 108.89 120.08 108.88 1.1108 +IC HM11 CE1 *CM1 HM13 1.1107 108.89 -119.97 109.96 1.1118 +IC CP NZ *CE2 CM2 1.4031 120.54 -179.86 117.53 1.4848 +IC CP CE2 CM2 HM21 1.4031 121.92 122.41 108.06 1.1100 +IC HM21 CE2 *CM2 HM22 1.1100 108.06 118.55 108.05 1.1099 +IC HM21 CE2 *CM2 HM23 1.1100 108.06 -120.69 110.40 1.1091 + + +PRES 2AEPD 0.00 ! C9H11N2O Gamma-2-Aminoehtyl Pyridine GA CDCA Amide (alpha deprotected), cacha +! core residue Glutamic Acid CDCA Amide (GA) +DELETE ATOM OG1 +DELETE ATOM OG2 +GROUP +ATOM CC3 CG321 -0.18 +ATOM HC3A HGA2 0.09 ! OA1 +ATOM HC3B HGA2 0.09 ! | +GROUP ! O24 CA--OA2 +ATOM CG CG2O1 0.52 ! || | +ATOM OG OG2D1 -0.52 ! OH Me21 C22 C24 CC1 CM3 NG CM2 NZ---CE2 +GROUP ! | \ / \ / \ / \ / \ / \ / \ // \\ +ATOM NG NG2S1 -0.47 ! C12 Me18 C20 C23 NH CC2 CG CM1 CZ CP +ATOM HG HGP1 0.33 ! / \ | / || \ __ / +ATOM CM1 CG321 -0.04 ! C11 C13---C17 OG CD1--CE1 +ATOM HM11 HGA2 0.09 ! Me19 | | | +ATOM HM12 HGA2 0.09 ! C1 | C9 C14 C16 +GROUP ! / \|/ \ / \ / +ATOM CM2 CG321 -0.18 ! C2 C10 C8 C15 +ATOM HM21 HGA2 0.09 ! | | | +ATOM HM22 HGA2 0.09 ! C3 C5 C7 +GROUP ! / \ / \ / \ +ATOM CZ CG2R61 0.300 ! HO C4 C6 OH +GROUP +ATOM NZ NG2R60 -0.600 +GROUP +ATOM CE2 CG2R61 0.180 +ATOM HE2 HGR62 0.120 +GROUP +ATOM CP CG2R61 -0.115 +ATOM HP HGR61 0.115 +GROUP +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 + +BOND CG OG CG NG NG HG NG CM1 +BOND CM1 HM11 CM1 HM12 CM1 CM2 CM2 HM21 CM2 HM22 +BOND CM2 CZ CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP +BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ +IMPR CG CC3 NG OG + +IC CC2 CC3 CG NG 1.5538 114.55 -50.29 117.81 1.3379 +IC CG CZ *NG HG 1.3379 146.97 179.36 93.64 1.0168 +IC NG CC3 *CG OG 1.3379 117.81 -179.31 120.32 1.2286 +IC CC3 CG NG CM1 1.5026 117.81 178.60 123.77 1.4341 +IC CG NG CM1 CM2 1.3379 123.77 166.12 110.08 1.5334 +IC NG CM2 *CM1 HM11 1.4341 110.08 121.55 109.20 1.1164 +IC HM11 CM2 *CM1 HM12 1.1164 109.20 118.53 110.55 1.1139 +IC NG CM1 CM2 CZ 1.4341 110.08 170.36 110.71 1.4960 +IC CZ CM1 *CM2 HM21 1.4960 110.71 120.16 110.22 1.1105 +IC HM21 CM1 *CM2 HM22 1.1105 110.22 119.17 110.33 1.1120 +IC CM1 CM2 CZ CD1 1.5334 110.71 -84.87 118.37 1.4085 +IC CM2 CZ CD1 CE1 1.4960 118.37 179.16 118.99 1.4033 +IC CZ CD1 CE1 CP 1.4085 118.99 -0.20 118.79 1.4032 +IC CD1 CE1 CP CE2 1.4033 118.79 -0.01 118.33 1.4035 +IC CE1 CP CE2 NZ 1.4032 118.33 -0.05 121.73 1.3296 +IC CZ CE1 *CD1 HD1 1.4085 118.99 -179.95 121.31 1.0780 +IC CD1 CP *CE1 HE1 1.4033 118.79 179.91 120.78 1.0797 +IC CE1 CE2 *CP HP 1.4032 118.33 179.95 120.52 1.0774 +IC CP NZ *CE2 HE2 1.4035 121.73 179.81 117.68 1.0828 + +PRES 2A3HPD 0.00 ! CHO 2-Amino 3-Hydroxy Pyridine CDCA Amide (alpha deprotected), cacha +! core residue GA and it is the second patch to 2APD (use of double patch) + ! NG NZ---CE2 +DELETE ATOM HD1 ! / \ // \\ +GROUP ! ----CG CZ CP +ATOM CD1 CG2R61 0.110 ! || \ __ / +ATOM OD1 OG311 -0.530 ! OG CD1--CE1 +ATOM HOD1 HGP1 0.420 ! | +BOND CD1 OD1 OD1 HOD1 ! OD1 +IC CZ CE1 *CD1 OD1 1.4299 117.44 -179.97 114.67 1.4209 +IC CZ CD1 OD1 HOD1 1.4299 127.89 0.53 106.95 0.9786 + +PRES 2MBD 0.00 ! C2H3 Gamma 2-methyl amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD + +DELETE ATOM HD1 ! CM--CD1--CE1 +ATOM CD1 CG2R61 0.000 ! // \ +ATOM CM CG331 -0.270 !--CG--NG--CZ CP +ATOM HM1 HGA3 0.090 ! || \ __ // +ATOM HM2 HGA3 0.090 ! OG CD2--CE2 +ATOM HM3 HGA3 0.090 +BOND CD1 CM CM HM1 CM HM2 CM HM3 +IC CZ CE1 *CD1 CM 1.4134 118.69 -178.93 119.09 1.5058 +IC CZ CD1 CM HM1 2.8050 42.16 78.76 114.26 1.1110 +IC HM1 CD1 *CM HM2 1.1110 114.26 112.67 91.29 1.1100 +IC HM1 CD1 *CM HM3 1.1110 114.26 -133.69 120.46 1.1114 + + +PRES 3MBD 0.00 ! C2H3 Gamma 3-methyl amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD + +DELETE ATOM HE1 ! CD1--CE1--CM +ATOM CE1 CG2R61 0.000 ! // \ +ATOM CM CG331 -0.270 !--CG--NG--CZ CP +ATOM HM1 HGA3 0.090 ! || \ __ // +ATOM HM2 HGA3 0.090 ! OG CD2--CE2 +ATOM HM3 HGA3 0.090 +BOND CE1 CM CM HM1 CM HM2 CM HM3 + +IC CD1 CP *CE1 CM 1.4042 119.12 -179.98 121.22 1.4967 +IC CD1 CE1 CM HM1 1.4042 119.66 58.53 108.62 1.1109 +IC HM1 CE1 *CM HM2 1.1109 121.07 108.19 81.88 1.1106 +IC HM1 CE1 *CM HM3 1.1109 121.07 -143.61 119.97 1.1108 + + +PRES 4MBD 0.00 ! C2H3 Gamma 4-methyl amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HP ! CD1--CE1 +ATOM CP CG2R61 0.000 ! // \ +ATOM CM CG331 -0.270 !--CG--NG--CZ CP--CM +ATOM HM1 HGA3 0.090 ! || \ __ // +ATOM HM2 HGA3 0.090 ! OG CD2--CE2 +ATOM HM3 HGA3 0.090 +BOND CP CM CM HM1 CM HM2 CM HM3 +IC CE1 CE2 *CP CM 1.4027 118.99 179.94 120.96 1.4962 +IC CE1 CP CM HM1 1.4027 120.05 60.06 108.73 1.1106 +IC HM1 CP *CM HM2 1.1106 108.73 120.04 109.93 1.1111 +IC HM1 CP *CM HM3 1.1106 108.73 -119.90 108.74 1.1106 + +PRES 2XBD -1.00 ! C2O2 Gamma 2-carboxy phenyl GA CDCA amide, cacha +! To be patched with residue GABD + ! OG CD1--CE1 +DELETE ATOM HD2 ! || // \\ +ATOM CD2 CG2R61 -0.100 ! | CG--NG--CZ CP +ATOM CX CG2O3 0.620 ! |\ / HG \ __ / +ATOM OX1 OG2D2 -0.760 ! CC3 CD2--CE2 +ATOM OX2 OG2D2 -0.760 ! | + ! (-0.5)OX1--CX--OX2(-0.5) +BOND CD2 CX CX OX1 CX OX2 +IMPR CX OX1 OX2 CD2 +IC CZ CE2 *CD2 CX 1.4234 118.49 179.85 118.42 1.5417 +IC CZ CD2 CX OX1 1.4234 123.10 90.24 120.07 1.2614 +IC OX1 CD2 *CX OX2 1.2614 120.07 178.02 118.47 1.2663 + + +PRES 3XBD -1.00 ! C2O2 Gamma 3-carboxy phenyl GA CDCA amide, cacha +! To be patched with residue GABD + ! (-0.5)OX1--CX--OX1(-0.5) +DELETE ATOM HE1 ! | +ATOM CE1 CG2R61 -0.100 ! OG CD1--CE1 +ATOM CX CG2O3 0.620 ! || // \\ +ATOM OX1 OG2D2 -0.760 ! | CG--NG--CZ CP +ATOM OX2 OG2D2 -0.760 ! |\ / HG \ __ / + ! CC3 CD2--CE2 +BOND CE1 CX CX OX1 CX OX2 +IMPR CX OX1 OX2 CE1 +IC CD1 CP *CE1 CX 1.4121 118.22 -175.98 121.14 1.5400 +IC CD1 CE1 CX OX1 1.4121 120.51 3.27 118.27 1.2608 +IC OX1 CE1 *CX OX2 1.2608 118.27 -167.99 118.42 1.2655 + + +PRES 4XBD -1.00 ! C2O2 Gamma 4-carboxy phenyl GA CDCA amide, cacha +! To be patched with residue GABD +DELETE ATOM HP ! OG CD1--CE1 OX1(-0.5) +ATOM CP CG2R61 -0.100 ! || // \\ / +ATOM CX CG2O3 0.620 ! | CG--NG--CZ CP--CX +ATOM OX1 OG2D2 -0.760 ! |\ / HG \ __ / \ +ATOM OX2 OG2D2 -0.760 ! CC3 CD2--CE2 OX2(-0.5) +BOND CP CX CX OX1 CX OX2 +IMPR CX OX1 OX2 CP +IC CE1 CE2 *CP CX 1.4118 118.05 179.99 120.66 1.5407 +IC CE1 CP CX OX1 1.4118 121.29 0.02 118.88 1.2647 +IC OX1 CP *CX OX2 1.2647 118.88 179.99 118.86 1.2643 + +PRES 4XEBD -0.86 ! C9H8O2 Gamma 4-carboxy ethyl phenyl GA CDCA amide, cacha +! To be patched with residue GABD +DELETE ATOM CZ +DELETE ATOM CD1 +DELETE ATOM HD1 +DELETE ATOM CE1 ! OG CJ1--CK1 OX1(-0.5) +DELETE ATOM HE1 ! || // \\ / +DELETE ATOM CD2 ! CG--NG--CM1--CM2--CY CQ--CX +DELETE ATOM HD2 ! / HG \ __ / \ +DELETE ATOM CE2 ! CC3 CJ2--CK2 OX2(-0.5) +DELETE ATOM HE2 +DELETE ATOM CP +DELETE ATOM HP +ATOM CM1 CG321 -0.04 +ATOM HM11 HGA2 0.09 +ATOM HM12 HGA2 0.09 +ATOM CM2 CG321 -0.18 +ATOM HM21 HGA2 0.09 +ATOM HM22 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.000 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CQ CG2R61 -0.100 +ATOM CX CG2O3 0.620 +ATOM OX1 OG2D2 -0.760 +ATOM OX2 OG2D2 -0.760 +BOND NG CM1 CM1 HM11 CM1 HM12 CM1 CM2 +BOND CM2 HM21 CM2 HM22 CM2 CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CQ CX CX OX1 CX OX2 +IMPR CX OX1 OX2 CQ +IC CC3 CG NG CM1 1.4988 116.82 -179.37 123.36 1.4381 +IC CG NG CM1 CM2 1.3386 123.36 -179.46 111.10 1.5340 +IC NG CM2 *CM1 HM11 1.4381 111.10 121.09 109.49 1.1152 +IC HM11 CM2 *CM1 HM12 1.1152 109.49 117.77 109.51 1.1153 +IC NG CM1 CM2 CY 1.4381 111.10 179.82 110.46 1.5095 +IC CM1 CY *CM2 HM21 1.5340 110.46 121.17 109.19 1.1118 +IC HM21 CY *CM2 HM22 1.1118 109.19 117.66 109.24 1.1120 +IC CM1 CM2 CY CJ1 1.5340 110.46 90.37 120.27 1.4016 +IC CM2 CY CJ1 CK1 1.5095 120.27 179.91 120.28 1.4008 +IC CY CJ1 CK1 CQ 1.4016 120.28 0.12 121.07 1.4150 +IC CJ1 CK1 CQ CK2 1.4008 121.07 0.22 117.79 1.4150 +IC CK1 CQ CK2 CJ2 1.4150 117.79 -0.22 121.07 1.4007 +IC CK1 CY *CJ1 HJ1 1.4008 120.28 -179.90 119.73 1.0789 +IC CK2 CY *CJ2 HJ2 1.4007 120.28 179.91 119.73 1.0788 +IC CQ CJ1 *CK1 HK1 1.4150 121.07 -179.94 119.81 1.0809 +IC CQ CJ2 *CK2 HK2 1.4150 121.07 179.95 119.81 1.0809 +IC CK1 CK2 *CQ CX 1.4150 117.79 179.95 121.10 1.5435 +IC CK1 CQ CX OX1 1.4150 121.11 0.13 116.99 1.2633 +IC OX1 CQ *CX OX2 1.2633 116.99 179.67 116.99 1.2633 + +PRES 3XBP -1.00 ! C11H8O4 Alpha benzyl, Gamma 3-carboxy phenyl GA CDCA amide, cacha +! To be patched with residue GABD +DELETE ATOM HE1 ! OG CD1--CE1--CX--OX1(-0.5) +ATOM CE1 CG2R61 -0.100 ! || // \\ \ +ATOM CX CG2O3 0.620 ! CG--NG--CZ CP \ +ATOM OX1 OG2D2 -0.760 ! / HG \ __ / OX2(-0.5) +ATOM OX2 OG2D2 -0.760 ! CC3 CD2--CE2 +GROUP ! \ +ATOM CC1 CG311 -0.01 ! CC2 CJ1--CK1 +ATOM HC1 HGA1 0.09 ! / // \\ +ATOM CA CG2O2 0.63 !-CC1--CA--OA2--CB--CY CQ +ATOM OA1 OG2D1 -0.51 ! | \ __ / +ATOM OA2 OG302 -0.33 ! OA1 CJ2--CK2 +ATOM CB CG321 -0.05 +ATOM HB1 HGA2 0.09 +ATOM HB2 HGA2 0.09 +GROUP +ATOM CY CG2R61 0.00 +ATOM CJ1 CG2R61 -0.115 +ATOM HJ1 HGR61 0.115 +ATOM CJ2 CG2R61 -0.115 +ATOM HJ2 HGR61 0.115 +ATOM CK1 CG2R61 -0.115 +ATOM HK1 HGR61 0.115 +ATOM CK2 CG2R61 -0.115 +ATOM HK2 HGR61 0.115 +ATOM CQ CG2R61 -0.115 +ATOM HQ HGR61 0.115 +BOND OA2 CB +BOND CB HB1 CB HB2 CB CY +BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ +BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY +BOND CE1 CX CX OX1 CX OX2 +DELETE IMPR CA OA2 OA1 CC1 +IMPR CA CC1 OA1 OA2 +IMPR CX OX1 OX2 CE1 +IC CC1 CA OA2 CB 1.5612 110.02 -169.48 113.80 1.4482 +IC HC1 CC1 CA OA2 1.1143 105.31 -138.17 110.02 1.3340 +IC HB1 CB OA2 CA 1.1146 109.13 70.79 113.80 1.3340 +IC HB2 CB OA2 CA 1.1139 110.51 -47.32 113.80 1.3340 +IC CY CB OA2 CA 1.5046 115.25 -167.09 113.80 1.3340 +IC CJ2 CY CB OA2 1.4041 119.47 52.44 115.25 1.4482 +IC CJ1 CY CB OA2 1.4047 120.95 -131.01 115.25 1.4482 +IC CJ1 CJ2 *CY CB 1.4047 119.49 176.60 119.47 1.5046 +IC CJ2 CY CB HB1 1.4041 119.47 174.99 108.34 1.1146 +IC CJ2 CY CB HB2 1.4041 119.47 -69.92 105.73 1.1139 +IC CB CY CJ1 CK1 1.5046 120.95 -176.57 120.28 1.4011 +IC CB CY CJ2 CK2 1.5046 119.47 176.36 120.27 1.4016 +IC CY CJ1 CK1 CQ 1.4047 120.28 0.43 119.97 1.4012 +IC CJ1 CK1 CQ CK2 1.4011 119.97 -0.59 120.02 1.4013 +IC CK1 CQ CK2 CJ2 1.4012 120.02 0.33 119.97 1.4016 +IC CK1 CY *CJ1 HJ1 1.4011 120.28 179.19 120.09 1.0813 +IC CK2 CY *CJ2 HJ2 1.4016 120.27 -179.48 119.40 1.0795 +IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.04 119.50 1.0814 +IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.73 120.01 1.0798 +IC CK1 CK2 *CQ HQ 1.4012 120.02 -179.42 120.05 1.0805 +IC CD1 CP *CE1 CX 1.4130 117.96 -179.80 121.26 1.5397 +IC CD1 CE1 CX OX1 1.4130 120.79 0.27 116.51 1.2620 +IC OX1 CE1 *CX OX2 1.2620 116.51 -179.55 116.84 1.2610 + +PRES 2AMFD 0.00 ! C2H3O Gamma-2-Amino Phenyl methyl ether GA CDCA Amide, cacha +! patch combination: +! core residue GABD +DELETE ATOM HD1 +GROUP +ATOM CD1 CG2R61 0.11 ! OG CD2--CE2 +ATOM OD OG301 -0.54 ! || // \\ +ATOM CM CG331 0.16 ! --CG--NG--CZ CP +ATOM HM1 HGA3 0.09 ! \ __ / +ATOM HM2 HGA3 0.09 ! CM--OD--CD1--CE1 +ATOM HM3 HGA3 0.09 +BOND CD1 OD OD CM CM HM1 CM HM2 CM HM3 +IC NG CZ CD1 OD 1.4205 124.52 -3.45 121.25 1.4058 +IC CZ CD1 OD CM 1.4163 121.25 115.89 111.85 1.4241 +IC CD1 OD CM HM1 1.4058 111.85 -165.29 108.54 1.1105 +IC HM1 OD *CM HM2 1.1105 108.54 118.63 111.53 1.1137 +IC HM1 OD *CM HM3 1.1105 108.54 -119.19 110.77 1.1105 + + +PRES 3AMFD 0.00 ! C2H3O Gamma-3-Amino Phenyl methyl ether GA CDCA Amide, cacha +! patch combination: +! core residue GABD +DELETE ATOM HE1 +GROUP +ATOM CE1 CG2R61 0.11 ! OG CD2--CE2 +ATOM OE OG301 -0.54 ! || // \\ +ATOM CM CG331 0.16 ! --CG--NG--CZ CP +ATOM HM1 HGA3 0.09 ! \ __ / +ATOM HM2 HGA3 0.09 ! CD1--CE1--OE--CM +ATOM HM3 HGA3 0.09 +BOND CE1 OE OE CM CM HM1 CM HM2 CM HM3 +IC CZ CD1 CE1 OE 1.4015 120.67 -179.85 123.17 1.4121 +IC CD1 CE1 OE CM 1.4124 123.17 4.14 116.52 1.4248 +IC CE1 OE CM HM1 1.4121 116.52 -63.56 110.72 1.1124 +IC HM1 OE *CM HM2 1.1124 110.72 122.02 110.86 1.1128 +IC HM1 OE *CM HM3 1.1124 110.72 -118.94 108.92 1.1105 + + +PRES 4AMFD 0.00 ! C2H3O Gamma-4-Amino Phenyl methyl ether GA CDCA Amide, cacha +! patch combination: +! core residue GABD +DELETE ATOM HP +GROUP +ATOM CP CG2R61 0.11 ! OG CD2--CE2 +ATOM OP OG301 -0.54 ! || // \\ +ATOM CM CG331 0.16 ! --CG--NG--CZ CP--OP--CM +ATOM HM1 HGA3 0.09 ! \ __ / +ATOM HM2 HGA3 0.09 ! CD1--CE1 +ATOM HM3 HGA3 0.09 +BOND CP OP OP CM CM HM1 CM HM2 CM HM3 +IC CD1 CE1 CP OP 1.4032 120.95 -179.94 117.95 1.4118 +IC CE1 CP OP CM 1.3994 117.95 179.23 116.73 1.4232 +IC CE1 OP CM HM1 2.4090 147.60 62.27 110.73 1.1123 +IC HM1 OP *CM HM2 1.1123 110.73 118.86 108.79 1.1108 +IC HM1 OP *CM HM3 1.1123 110.73 -122.28 110.75 1.1123 + +PRES 26MD 0.00 ! C4H6 Gamma 2,6-dimethyl amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HD2 +DELETE ATOM HD1 ! CM1--CD1--CE1 +ATOM CD1 CG2R61 0.000 ! // \ +ATOM CM1 CG331 -0.270 !--CG--NG--CZ CP +ATOM HM11 HGA3 0.090 ! || \ __ // +ATOM HM12 HGA3 0.090 ! OG CM2--CD2--CE2 +ATOM HM13 HGA3 0.090 +ATOM CD2 CG2R61 0.000 +ATOM CM2 CG331 -0.270 +ATOM HM21 HGA3 0.090 +ATOM HM22 HGA3 0.090 +ATOM HM23 HGA3 0.090 +BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 +BOND CD2 CM2 CM2 HM21 CM2 HM22 CM2 HM23 +IC CZ CE1 *CD1 CM1 1.4107 119.12 -179.77 120.02 1.5047 +IC CZ CD1 CM1 HM11 1.4107 120.86 60.39 108.71 1.1110 +IC HM11 CD1 *CM1 HM12 1.1110 108.71 120.79 110.66 1.1098 +IC HM11 CD1 *CM1 HM13 1.1110 108.71 -118.95 108.53 1.1134 +IC CZ CE2 *CD2 CM2 1.4123 118.93 179.40 119.49 1.5054 +IC CZ CD2 CM2 HM21 1.4123 121.57 52.53 108.64 1.1123 +IC HM21 CD2 *CM2 HM22 1.1123 108.64 120.32 110.67 1.1099 +IC HM21 CD2 *CM2 HM23 1.1123 108.64 -119.01 108.44 1.1111 + +PRES 23MD 0.00 ! C4H6 Gamma 2,3-dimethyl amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HE1 +DELETE ATOM HD1 ! CM1--CD1--CE1--CM2 +ATOM CD1 CG2R61 0.000 ! // \ +ATOM CM1 CG331 -0.270 ! --CG--NG--CZ CP +ATOM HM11 HGA3 0.090 ! || \ __ // +ATOM HM12 HGA3 0.090 ! OG CD2--CE2 +ATOM HM13 HGA3 0.090 +ATOM CE1 CG2R61 0.000 +ATOM CM2 CG331 -0.270 +ATOM HM21 HGA3 0.090 +ATOM HM22 HGA3 0.090 +ATOM HM23 HGA3 0.090 +BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 +BOND CE1 CM2 CM2 HM21 CM2 HM22 CM2 HM23 +IC CZ CE1 *CD1 CM1 1.4167 118.80 -179.20 119.49 1.5148 +IC CZ CD1 CM1 HM11 1.4167 121.71 95.98 108.42 1.1105 +IC HM11 CD1 *CM1 HM12 1.1105 108.42 121.46 110.56 1.1094 +IC HM11 CD1 *CM1 HM13 1.1105 108.42 -119.35 109.76 1.1108 +IC CD1 CP *CE1 CM2 1.4202 119.81 -179.88 118.34 1.5043 +IC CD1 CE1 CM2 HM21 1.4202 121.85 48.66 109.10 1.1108 +IC HM21 CE1 *CM2 HM22 1.1108 109.10 119.76 110.41 1.1118 +IC HM21 CE1 *CM2 HM23 1.1108 109.10 -120.08 108.64 1.1104 + +PRES 3CBD 0.00 ! C3H2Cl Gamma 3-Chloro amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HE1 +ATOM CD1 CG2R61 -0.100 ! CD1--CE1--CL +ATOM HD1 HGR62 0.150 ! // \ +ATOM CE1 CG2R61 0.030 ! --CG--NG--CZ CP +ATOM CL CLGR1 -0.130 ! || \ __ // +ATOM CP CG2R61 -0.100 ! OG CD2--CE2 +ATOM HP HGR62 0.150 +BOND CE1 CL +IC CP CD1 *CE1 CL 1.4002 119.96 179.97 120.18 1.7396 + +PRES 4CBD 0.00 ! C3H2Cl Gamma 4-Chloro amino benzene glutamic acid CDCA amide, cacha +!To be patched with residue GABD +DELETE ATOM HP +ATOM CE1 CG2R61 -0.100 ! CD1--CE1 +ATOM HE1 HGR62 0.150 ! // \ +ATOM CP CG2R61 0.030 ! --CG--NG--CZ CP--CL +ATOM CL CLGR1 -0.130 ! || \ __ // +ATOM CE2 CG2R61 -0.100 ! OG CD2--CE2 +ATOM HE2 HGR62 0.150 +BOND CP CL +IC CE1 CE2 *CP CL 1.3996 119.90 -179.82 120.09 1.7397 + +PRES 24MFD 0.00 ! C4H6O2 Gamma-2,4 Dimethoxy amino benzene GA CDCA Amide, cacha +! patch core residue GABD +DELETE ATOM HD1 +DELETE ATOM HP ! OG CD2--CE2 +GROUP ! || // \\ +ATOM CD1 CG2R61 0.11 ! --CG--NG--CZ CP--OP--CN +ATOM OD OG301 -0.54 ! \ __ / +ATOM CM CG331 0.16 ! CM--OD--CD1--CE1 +ATOM HM1 HGA3 0.09 +ATOM HM2 HGA3 0.09 +ATOM HM3 HGA3 0.09 +ATOM CP CG2R61 0.11 +ATOM OP OG301 -0.54 +ATOM CN CG331 0.16 +ATOM HN1 HGA3 0.09 +ATOM HN2 HGA3 0.09 +ATOM HN3 HGA3 0.09 +BOND CD1 OD OD CM CM HM1 CM HM2 CM HM3 +BOND CP OP OP CN CN HN1 CN HN2 CN HN3 +IC NG CZ CD1 OD 1.4201 124.87 -5.97 121.19 1.4059 +IC CZ CD1 OD CM 1.4156 121.19 118.27 111.90 1.4248 +IC CD1 OD CM HM1 1.4059 111.90 -164.26 108.54 1.1104 +IC HM1 OD *CM HM2 1.1104 108.54 118.60 111.54 1.1140 +IC HM1 OD *CM HM3 1.1104 108.54 -119.19 110.79 1.1105 +IC CD1 CE1 CP OP 1.4029 121.13 -177.79 118.46 1.4038 +IC CE1 CP OP CN 1.3967 118.46 -146.32 114.18 1.4295 +IC CE1 OP CN HN1 2.4063 137.70 21.69 111.50 1.1134 +IC HN1 OP *CN HN2 1.1134 111.50 119.29 108.75 1.1111 +IC HN1 OP *CN HN3 1.1134 111.50 -122.48 110.76 1.1123 + +PRES 35MFD 0.00 ! C4H6O2 Gamma-3,5 Dimethoxy amino benzene GA CDCA Amide, cacha +! patch core residue GABD +DELETE ATOM HE1 +DELETE ATOM HE2 ! OG CD1--CE1--OE1--CM1 +GROUP ! || // \\ +ATOM CE1 CG2R61 0.11 ! --CG--NG--CZ CP +ATOM OE1 OG301 -0.54 ! \ __ / +ATOM CM1 CG331 0.16 ! CD2--CE2--OE2-CM2 +ATOM HM11 HGA3 0.09 +ATOM HM12 HGA3 0.09 +ATOM HM13 HGA3 0.09 +ATOM CE2 CG2R61 0.11 +ATOM OE2 OG301 -0.54 +ATOM CM2 CG331 0.16 +ATOM HM21 HGA3 0.09 +ATOM HM22 HGA3 0.09 +ATOM HM23 HGA3 0.09 +BOND CE1 OE1 OE1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 +BOND CE2 OE2 OE2 CM2 CM2 HM21 CM2 HM22 CM2 HM23 +IC CZ CD1 CE1 OE1 1.3988 120.42 -179.28 123.08 1.4117 +IC CD1 CE1 OE1 CM1 1.4113 123.08 5.94 116.55 1.4244 +IC CE1 OE1 CM1 HM11 1.4117 116.55 57.38 110.88 1.1128 +IC HM11 OE1 *CM1 HM12 1.1128 110.88 119.03 108.87 1.1105 +IC HM11 OE1 *CM1 HM13 1.1128 110.88 -122.07 110.68 1.1123 +IC CZ CD2 CE2 OE2 1.3995 120.87 -179.50 122.96 1.4111 +IC CD2 CE2 OE2 CM2 1.4067 122.96 3.62 116.04 1.4273 +IC CE2 OE2 CM2 HM21 1.4111 116.04 58.51 111.01 1.1134 +IC HM21 OE2 *CM2 HM22 1.1134 111.01 119.14 109.03 1.1103 +IC HM21 OE2 *CM2 HM23 1.1134 111.01 -121.82 110.85 1.1129 + +!New compounds by "team CGenFF" (mainly xxwy), Jul 10 +RESI STYR 0.00 ! C8H8 styrene, xxwy & oashi +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 ! HD1 HE1 +GROUP ! | | +ATOM CD1 CG2R61 -0.115 ! CD1--CE1 H21 +ATOM HD1 HGR61 0.115 ! / \ / +GROUP ! HG--CG CZ----C1=C2 +ATOM CD2 CG2R61 -0.115 ! \ / / \ +ATOM HD2 HGR61 0.115 ! CD2--CE2 H1 H22 +GROUP ! | | +ATOM CE1 CG2R61 -0.115 ! HD2 HE2 +ATOM HE1 HGR61 0.115 +GROUP +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 +GROUP +ATOM CZ CG2R61 0.0 +GROUP +ATOM C1 CG2DC1 -0.15 +ATOM H1 HGA4 0.15 +GROUP +ATOM C2 CG2DC3 -0.42 +ATOM H21 HGA5 0.21 +ATOM H22 HGA5 0.21 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ C1 +BOND C1 C2 +BOND C1 H1 C2 H21 C2 H22 + +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ C1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CZ C1 C2 0.0000 0.0000 179.0000 0.0000 0.0000 ! Introduce asymmetry +IC C2 CZ *C1 H1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 +IC H21 C1 *C2 H22 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI DMCA 0.000 ! C3H6O3 dimethyl carbonate (CAS: 616-38-6), xxwy +GROUP +ATOM C1 CG331 0.05 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM O1 OG302 -0.24 ! H12 O H22 +ATOM C CG2O6 0.23 ! | || | +ATOM O OG2D1 -0.39 ! H11--C1---O1---C---O2---C2--H21 +ATOM O2 OG302 -0.24 ! | | +ATOM C2 CG331 0.05 ! H13 H23 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 +ATOM H23 HGA3 0.09 + +BOND C1 O1 O1 C C O2 O2 C2 C O +BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 +IMPR C O1 O2 O +IC O1 C O2 C2 0.0000 0.00 185.00 0.00 0.0000 +IC O2 C O1 C1 0.0000 0.00 180.00 0.00 0.0000 +IC O1 O2 *C O 0.0000 0.00 185.00 0.00 0.0000 +IC C O1 C1 H11 0.0000 0.00 185.00 0.00 0.0000 +IC H11 O1 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 O1 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C O2 C2 H21 0.0000 0.00 185.00 0.00 0.0000 ! introduce +IC H21 O2 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 ! 5deg asymmetry +IC H21 O2 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 + +RESI DECA 0.000 ! C5H10O3 diethyl carbonate (CAS: 105-58-8), xxwy +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM C2 CG321 0.14 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM O1 OG302 -0.24 ! H12 H21 O H31 H41 +ATOM C CG2O6 0.23 ! | | || | | +ATOM O OG2D1 -0.39 ! H11--C1---C2---O1---C---O2---C3---C4--H42 +ATOM O2 OG302 -0.24 ! | | | | +ATOM C3 CG321 0.14 ! H13 H22 H32 H43 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 C2 C2 O1 O1 C +BOND C O2 O2 C3 C3 C4 C O +BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 +BOND C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 +IMPR C O1 O2 O +IC C1 C2 O1 C 0.0000 0.00 80.00 0.00 0.0000 +IC O1 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 O1 C O2 0.0000 0.00 180.00 0.00 0.0000 +IC O1 C O2 C3 0.0000 0.00 185.00 0.00 0.0000 +IC O1 O2 *C O 0.0000 0.00 180.00 0.00 0.0000 +IC C O2 C3 C4 0.0000 0.00 -80.00 0.00 0.0000 +IC O2 C3 C4 H41 0.0000 0.00 185.00 0.00 0.0000 +IC C4 O2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 O2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 + +RESI URAC 0.000 ! C4H4N2O2 uracil, xxwy +GROUP +ATOM N1 NG2R61 -0.37 ! O4 +ATOM C6 CG2R62 0.11 ! || +ATOM H6 HGR62 0.18 ! C4 H3 +ATOM C2 CG2R63 0.44 ! / \ / +ATOM O2 OG2D4 -0.45 ! H5-C5 N3 +ATOM N3 NG2R61 -0.53 ! || | +ATOM H3 HGP1 0.38 ! H6-C6 C2 +ATOM C4 CG2R63 0.40 ! \ / \\ +ATOM O4 OG2D4 -0.46 ! N1 O2 +ATOM C5 CG2R62 -0.20 ! | +ATOM H5 HGR62 0.15 ! H1 +ATOM H1 HGP1 0.35 + +BOND N1 C2 C2 N3 N3 C4 C4 C5 C6 N1 +BOND N1 H1 N3 H3 C5 H5 C6 H6 +DOUBLE C2 O2 C4 O4 C5 C6 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 +IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC N3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C6 *N1 H1 0.0000 0.00 179.00 0.00 0.0000 ! deliberately distorted for test case +IC N1 N3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C5 *C4 O4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 + +RESI 2PYO 0.000 ! C5H5NO 2-Pyridone, xxwy +GROUP +ATOM N1 NG2R61 -0.13 ! H4 +ATOM H1 HGP1 0.28 ! | +ATOM C2 CG2R63 0.16 ! C4 +ATOM O2 OG2D4 -0.48 ! / \\ +ATOM C3 CG2R62 -0.26 ! H5-C5 C3-H3 +ATOM H3 HGR62 0.22 ! || | +ATOM C4 CG2R62 -0.22 ! H6-C6 C2 +ATOM H4 HGR62 0.22 ! \ / \\ +ATOM C5 CG2R62 -0.22 ! N1 O2 +ATOM H5 HGR62 0.15 ! | +ATOM C6 CG2R62 0.15 ! H1 +ATOM H6 HGR62 0.13 + +BOND N1 C2 C2 C3 C4 C5 C6 N1 +BOND N1 H1 C3 H3 C4 H4 C5 H5 C6 H6 +DOUBLE C2 O2 C3 C4 C5 C6 +IMPR C2 C3 N1 O2 +IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C6 *N1 H1 0.0000 0.00 179.00 0.00 0.0000 ! deliberately distorted for test case +IC N1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 + +RESI RSRF 0.00 ! C6H10O3 4,6-dioxabicyclo[3.3.0]octan-8-ol; CID9942150, xxwy +GROUP ! IUPAC: (3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-ol +ATOM C1 CG3RC1 0.07 +ATOM H11 HGA1 0.09 ! H11 +ATOM C2 CG3RC1 0.03 ! H41 O4 | O6 H61 +ATOM H21 HGA1 0.09 ! \ / \ | / \ / +ATOM O4 OG3C51 -0.34 ! H42--C4 C1 C6--H62 +ATOM C4 CG3C52 0.02 ! | | | +ATOM H41 HGA2 0.09 ! H31--C3----C2----C5--H51 +ATOM H42 HGA2 0.09 ! / | \ +ATOM O6 OG3C51 -0.34 ! O3 H21 H52 +ATOM C6 CG3C52 0.02 ! | +ATOM H61 HGA2 0.09 ! H32 +ATOM H62 HGA2 0.09 +ATOM C5 CG3C52 -0.18 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +!GROUP +ATOM C3 CG3C51 0.14 +ATOM H31 HGA1 0.09 +ATOM O3 OG311 -0.65 +ATOM H32 HGP1 0.42 + +BOND C1 O4 C1 C2 C2 C3 C3 C4 C4 O4 C3 O3 +BOND C1 H11 C1 O6 C2 H21 C2 C5 C3 H31 C4 H41 +BOND C4 H42 O3 H32 C5 C6 C6 O6 C5 H51 C5 H52 +BOND C6 H61 C6 H62 +IC C1 O4 C4 C3 0.0 0.0 15.00 0.0 0.0 +IC C3 O4 *C4 H41 0.0 0.0 120.00 0.0 0.0 +IC C3 O4 *C4 H42 0.0 0.0 -120.00 0.0 0.0 +IC C4 O4 C1 C2 0.0 0.0 10.00 0.0 0.0 +IC C2 O4 *C1 H11 0.0 0.0 120.00 0.0 0.0 +IC C2 O4 *C1 O6 0.0 0.0 -120.00 0.0 0.0 +IC C2 C1 O6 C6 0.0 0.0 43.00 0.0 0.0 +IC C1 O6 C6 C5 0.0 0.0 -35.00 0.0 0.0 +IC C5 O6 *C6 H61 0.0 0.0 120.00 0.0 0.0 +IC C5 O6 *C6 H62 0.0 0.0 -120.00 0.0 0.0 +IC C4 C2 *C3 H31 0.0 0.0 120.00 0.0 0.0 +IC C4 C2 *C3 O3 0.0 0.0 -120.00 0.0 0.0 +IC C4 C3 O3 H32 0.0 0.0 -60.00 0.0 0.0 +IC C6 C2 *C5 H51 0.0 0.0 120.00 0.0 0.0 +IC C6 C2 *C5 H52 0.0 0.0 -120.00 0.0 0.0 +IC C3 C5 *C2 H21 0.0 0.0 -120.00 0.0 0.0 + +RESI OXD4 0.000 ! C2H2N2O oxadiazole124, xxwy +GROUP ! H1 +ATOM C1 CG2R53 0.45 ! ____ / +ATOM H1 HGR52 0.17 ! N2----C1 +ATOM N2 NG2R50 -0.64 ! | \ +ATOM C3 CG2R53 0.49 ! | O5 +ATOM H3 HGR52 0.13 ! |____ / +ATOM N4 NG2R50 -0.42 ! C3----N4 +ATOM O5 OG2R50 -0.18 ! / + ! H3 + +BOND C1 H1 C1 N2 N2 C3 C3 H3 +BOND C3 N4 N4 O5 O5 C1 +IC C1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC N2 C3 N4 O5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 N4 O5 C1 0.0000 0.00 0.00 0.00 0.0000 +IC N2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N2 N4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 + +RESI TRZ4 0.00 ! C2H3N3 triazole124 +GROUP ! H1 +ATOM C1 CG2R53 0.23 ! ____ / +ATOM H1 HGR52 0.16 ! N2----C1 +ATOM N2 NG2R50 -0.66 ! | \ +ATOM C3 CG2R53 0.47 ! | N5--H5 +ATOM H3 HGR52 0.11 ! |____ / +ATOM N4 NG2R50 -0.58 ! C3----N4 +ATOM N5 NG2R51 -0.05 ! / +ATOM H5 HGP1 0.32 ! H3 + +BOND C1 H1 C1 N2 N2 C3 C3 H3 +BOND C3 N4 N4 N5 N5 H5 N5 C1 +IC C1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 +IC N2 C3 N4 N5 0.0000 0.00 0.00 0.00 0.0000 +IC N5 C1 N2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC N2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000 + +RESI HDZ1B 0.00 ! C9H10N2O Hydrazone model compound for comparison with styrene +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +GROUP +ATOM C2 CG2O1 0.58 ! C1 H3 +ATOM O2 OG2D1 -0.49 ! \ | +ATOM N3 NG2S1 -0.34 ! C2--N3 H5 +ATOM H3 HGP1 0.31 ! // \ / +ATOM N4 NG2D1 -0.31 ! O2 N4=C5 +ATOM C5 CG2DC1 -0.24 ! _______________\ +ATOM H5 HGA4 0.24 ! | +ATOM C6G CG2R61 0.25 ! | H6D1 H6E1 +GROUP ! | | | +ATOM C6D1 CG2R61 -0.115 ! | C6D1--C6E1 +ATOM H6D1 HGR61 0.115 ! | // \\ +GROUP ! |--C6G C6Z--H6Z +ATOM C6D2 CG2R61 -0.115 ! \ / +ATOM H6D2 HGR61 0.115 ! C6D2==C6E2 +GROUP ! | | +ATOM C6E1 CG2R61 -0.115 ! H6D2 H6E2 +ATOM H6E1 HGR61 0.115 +GROUP +ATOM C6E2 CG2R61 -0.115 +ATOM H6E2 HGR61 0.115 +GROUP +ATOM C6Z CG2R61 -0.115 +ATOM H6Z HGR61 0.115 + +BOND C1 H11 C1 H12 C1 H13 C1 C2 +BOND C2 O2 C2 N3 N3 H3 N3 N4 C5 H5 +BOND N4 C5 C5 C6G +BOND C6D2 C6G C6E1 C6D1 C6Z C6E2 +BOND C6D1 H6D1 C6D2 H6D2 C6E1 H6E1 +BOND C6E2 H6E2 C6Z H6Z +BOND C6D1 C6G C6E2 C6D2 C6Z C6E1 +IMPR C2 C1 N3 O2 +IMPR C5 C6G N4 H5 + +IC C1 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C1 C2 N3 0.0000 0.00 180.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC N3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC N3 N4 C5 C6G 0.0000 0.00 180.00 0.00 0.0000 +IC C6G N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C5 C6G C6D1 0.0000 0.00 179.00 0.00 0.0000 ! Introduce asymmetry +IC C6D1 C5 *C6G C6D2 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C6G C6D1 C6E1 0.0000 0.00 180.00 0.00 0.0000 +IC C6E1 C6G *C6D1 H6D1 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C6G C6D2 C6E2 0.0000 0.00 180.00 0.00 0.0000 +IC C6E2 C6G *C6D2 H6D2 0.0000 0.00 180.00 0.00 0.0000 +IC C6G C6D1 C6E1 C6Z 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0 +IC C6Z C6D1 *C6E1 H6E1 0.0000 0.00 180.00 0.00 0.0000 +IC C6Z C6D2 *C6E2 H6E2 0.0000 0.00 180.00 0.00 0.0000 +IC C6E2 C6E1 *C6Z H6Z 0.0000 0.00 180.00 0.00 0.0000 + +RESI METP -4.00 ! CH3O10P3 Methyl triphosphate, kevo +GROUP +ATOM C1 CG331 -0.17 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM O1 OG303 -0.62 +ATOM P2 PG1 1.50 +ATOM O21 OG2P1 -0.82 +ATOM O22 OG2P1 -0.82 +ATOM O2 OG304 -0.74 +ATOM P3 PG1 1.50 +ATOM O31 OG2P1 -0.82 +ATOM O32 OG2P1 -0.82 +ATOM O3 OG304 -0.86 +ATOM P4 PG2 1.10 +ATOM O41 OG2P1 -0.90 +ATOM O42 OG2P1 -0.90 +ATOM O43 OG2P1 -0.90 + +BOND C1 H11 C1 H12 C1 H13 C1 O1 +BOND O1 P2 P2 O21 P2 O22 P2 O2 +BOND O2 P3 P3 O31 P3 O32 P3 O3 +BOND O3 P4 P4 O41 P4 O42 P4 O43 +IC P3 O3 P4 O43 0.0000 0.00 0.00 0.00 0.0000 +IC P4 O3 P3 O2 0.0000 0.00 180.00 0.00 0.0000 +IC O3 P3 O2 P2 0.0000 0.00 180.00 0.00 0.0000 +IC P3 O2 P2 O1 0.0000 0.00 -90.00 0.00 0.0000 ! from QM +IC O2 P2 O1 C1 0.0000 0.00 180.00 0.00 0.0000 +IC P2 O1 C1 H13 0.0000 0.00 180.00 0.00 0.0000 +IC O1 H13 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC O1 H13 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC O1 O2 *P2 O21 0.0000 0.00 120.00 0.00 0.0000 +IC O1 O2 *P2 O22 0.0000 0.00 -120.00 0.00 0.0000 +IC O2 O3 *P3 O31 0.0000 0.00 120.00 0.00 0.0000 +IC O2 O3 *P3 O32 0.0000 0.00 -120.00 0.00 0.0000 +IC O3 O43 *P4 O41 0.0000 0.00 120.00 0.00 0.0000 +IC O3 O43 *P4 O42 0.0000 0.00 -120.00 0.00 0.0000 + +!New compounds by "team CGenFF", Dec 10 +RESI 4CYT 0.00 ! C8H7N p-cyanotoluene, alr +GROUP +ATOM CG CG2R61 0.10 +ATOM C3N CG1N1 0.36 +ATOM N3C NG1T1 -0.46 +ATOM CD1 CG2R61 -0.115 ! HD1 HE1 +ATOM HD1 HGR61 0.115 ! | | +ATOM CD2 CG2R61 -0.115 ! CD1--CE1 H11 +ATOM HD2 HGR61 0.115 ! __ / \ / +ATOM CE1 CG2R61 -0.115 ! N3C==C3N--CG CZ--CT--H12 +ATOM HE1 HGR61 0.115 ! \ / \ +ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13 +ATOM HE2 HGR61 0.115 ! | | +ATOM CZ CG2R61 0.00 ! HD2 HE2 +ATOM CT CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 +BOND CE2 CD2 CZ CE1 CZ CE2 +BOND CD1 HD1 CD2 HD2 CE1 HE1 +BOND CE2 HE2 CZ CT +BOND CT H11 CT H12 CT H13 +BOND CG C3N +BOND C3N N3C +IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 +IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 +IC CD1 CD2 *CG C3N 1.4000 120.00 180.00 120.00 1.2000 +IC N3C C3N CG CD1 1.1200 179.99 0.0000 120.00 1.4000 +IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 +IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 +IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 +IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000 +IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100 +IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100 +IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100 + +RESI TMAO 0.00 ! C3H9NO trimethylamine N-oxide, xxwy & ejd +GROUP +ATOM N NG3P0 -0.83 ! H32 +ATOM C1 CG334 -0.35 ! | +ATOM C2 CG334 -0.35 ! H31-C3-H33 +ATOM C3 CG334 -0.35 ! H23 | +ATOM O1 OG312 -0.37 ! | | (+) +ATOM H11 HGP5 0.25 ! H22-C2------N------O1 (-) +ATOM H12 HGP5 0.25 ! | | +ATOM H13 HGP5 0.25 ! H21 | +ATOM H21 HGP5 0.25 ! H11-C1-H13 +ATOM H22 HGP5 0.25 ! | +ATOM H23 HGP5 0.25 ! H12 +ATOM H31 HGP5 0.25 +ATOM H32 HGP5 0.25 +ATOM H33 HGP5 0.25 + +BOND N C1 N C2 N C3 N O1 +BOND C1 H11 C1 H12 C1 H13 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +IC C2 N C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C2 C1 *N C3 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C2 C1 *N O1 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC C3 N C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC O1 N C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 +!IC C1 N O1 H41 0.0000 0.0000 180.0000 0.0000 0.0000 +!IC N H41 *O1 H42 0.0000 0.0000 120.0000 0.0000 0.0000 +!IC N H41 *O1 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI PHMK 0.000 ! C8H8O phenyl methyl ketone, mcs +GROUP +ATOM C1 CG331 -0.23 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM C2 CG2O5 0.36 ! H8 O2 +ATOM O2 OG2D3 -0.47 ! | || +ATOM C3 CG2R61 0.07 ! H7 C8 C2 H11 +ATOM C4 CG2R61 -0.115 ! \ // \ / \ / +ATOM H4 HGR61 0.115 ! C7 C3 C1-H12 +ATOM C5 CG2R61 -0.115 ! | || \ +ATOM H5 HGR61 0.115 ! H6-C6 C4-H4 H13 +ATOM C6 CG2R61 -0.115 ! \\ / +ATOM H6 HGR61 0.115 ! C5 +ATOM C7 CG2R61 -0.115 ! | +ATOM H7 HGR61 0.115 ! H5 +ATOM C8 CG2R61 -0.115 +ATOM H8 HGR61 0.115 + +BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 +BOND C2 C3 C3 C4 C4 H4 C4 C5 C5 H5 +BOND C5 C6 C6 H6 C6 C7 C7 H7 C7 C8 C8 H8 C8 C3 +IMPR C2 C3 C1 O2 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C2 *C3 C4 0.0000 0.00 -180.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 -180.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 -180.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 -180.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 -180.00 0.00 0.0000 +IC C7 C3 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 + +RESI PHEK 0.000 ! C9H10O phenyl ethyl ketone, mcs +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM C2 CG321 -0.17 +ATOM H21 HGA2 0.09 +ATOM H22 HGA2 0.09 +ATOM C3 CG2O5 0.34 ! H9 O3 +ATOM O3 OG2D3 -0.47 ! | || +ATOM C4 CG2R61 0.12 ! H8 C9 C3 H21 H11 +ATOM C5 CG2R61 -0.115 ! \ // \ / \ | / +ATOM H5 HGR61 0.115 ! C8 C4 C2-C1-H12 +ATOM C6 CG2R61 -0.115 ! | || | \ +ATOM H6 HGR61 0.115 ! H7-C7 C5-H5 H22 H13 +ATOM C7 CG2R61 -0.115 ! \\ / +ATOM H7 HGR61 0.115 ! C6 +ATOM C8 CG2R61 -0.115 ! | +ATOM H8 HGR61 0.115 ! H6 +ATOM C9 CG2R61 -0.115 +ATOM H9 HGR61 0.115 + +BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C2 H22 C2 C3 C3 O3 +BOND C3 C4 C4 C5 C5 H5 C5 C6 C6 H6 C6 C7 C7 H7 +BOND C7 C8 C8 H8 C8 C9 C9 H9 C9 C4 +IMPR C3 C4 C2 O3 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H11 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 H21 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 O3 0.0000 0.00 -180.00 0.00 0.0000 +IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C3 *C4 C5 0.0000 0.00 -180.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C4 *C9 H9 0.0000 0.00 -180.00 0.00 0.0000 + +RESI BEON 0.00 ! C4H6O butenone (there can be only one), mcs & kevo +GROUP +ATOM C1 CG331 -0.23 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 +ATOM C2 CG2O5 0.38 ! H41 H3 O2 H11 +ATOM O2 OG2D3 -0.46 ! \ | || / +ATOM C3 CG2DC1 -0.11 ! C4 = C3- C2 - C1 -H12 +ATOM H3 HGA4 0.15 ! / \ +ATOM C4 CG2DC3 -0.42 ! H42 H13 +ATOM H41 HGA5 0.21 +ATOM H42 HGA5 0.21 + +BOND C1 H11 C1 H12 C1 H13 C1 C2 +BOND C2 O2 C2 C3 C3 H3 C3 C4 +BOND C4 H41 C4 H42 +IMPR C2 C3 C1 O2 +!IMPR C3 C4 C2 H3 ! Just a test! +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC H41 C3 *C4 H42 0.0000 0.00 180.00 0.00 0.0000 + +RESI DMPR 0.00 ! C5H11NO Dimethylpropanamide, mnoon +GROUP +ATOM C CG2O1 0.43 ! H33 +ATOM O OG2D1 -0.52 ! | +ATOM N NG2S0 -0.35 ! O C3--H32 +ATOM C1 CG321 -0.10 ! \\ / \ +ATOM H11 HGA2 0.09 ! C---N H31 +ATOM H12 HGA2 0.09 ! / \ +ATOM C2 CG331 -0.09 ! H11--C1 C2--H23 +ATOM H21 HGA3 0.09 ! / | / | +ATOM H22 HGA3 0.09 ! C4 H12 H21 H22 +ATOM H23 HGA3 0.09 ! /|\ +ATOM C3 CG331 -0.09 ! / | \ +ATOM H31 HGA3 0.09 ! H41 H42 H43 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 +GROUP +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 C4 +BOND C2 H21 C2 H22 C2 H23 +BOND C3 H31 C3 H32 C3 H33 +BOND C C1 C N N C2 N C3 +BOND C4 H41 C4 H42 C4 H43 +DOUBLE C O +IMPR C C1 N O +IC N C C1 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C C4 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C C4 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 N *C O 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C N C3 0.0000 0.00 180.00 0.00 0.0000 +IC C C3 *N C2 0.0000 0.00 180.00 0.00 0.0000 +IC C N C2 H23 0.0000 0.00 0.00 0.00 0.0000 +IC N H23 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC N H23 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C N C3 H33 0.0000 0.00 0.00 0.00 0.0000 +IC N H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC N H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C C1 C4 H43 0.0000 0.00 180.00 0.00 0.0000 +IC C1 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C1 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 + +RESI DMSO 0.00 ! C2H6OS dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz +GROUP +ATOM O1 OG2P1 -0.55 +ATOM S2 SG3O3 0.31 ! charges: ML Strader, SE Feller, JPC-A106(6),1074(2002) +ATOM C3 CG331 -0.15 +ATOM H4 HGA3 0.09 ! O1 +ATOM H5 HGA3 0.09 ! || +ATOM H6 HGA3 0.09 ! S2 +ATOM C7 CG331 -0.15 ! / \ +ATOM H8 HGA3 0.09 ! H4--C3 C7--H10 +ATOM H9 HGA3 0.09 ! / | | \ +ATOM H10 HGA3 0.09 ! H5 H6 H8 H9 + +BOND O1 S2 S2 C3 S2 C7 +BOND C3 H4 C3 H5 C3 H6 +BOND C7 H8 C7 H9 C7 H10 +!IMPR S2 C3 C7 O1 ! Just a test! +IC C3 S2 C7 H8 0.0000 0.00 180.00 0.00 0.0000 +IC S2 H8 *C7 H9 0.0000 0.00 120.00 0.00 0.0000 +IC S2 H8 *C7 H10 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C7 *S2 O1 0.0000 0.00 120.00 0.00 0.0000 +IC C7 S2 C3 H4 0.0000 0.00 180.00 0.00 0.0000 +IC S2 H4 *C3 H5 0.0000 0.00 120.00 0.00 0.0000 +IC S2 H4 *C3 H6 0.0000 0.00 -120.00 0.00 0.0000 + +RESI MESO 0.00 ! C3H8OS methylethylsulfoxide, xxwy & mnoon & kevo +GROUP +ATOM O OG2P1 -0.55 +ATOM S SG3O3 0.31 +ATOM C3 CG331 -0.15 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 ! O H11 +ATOM H33 HGA3 0.09 ! || / +ATOM C2 CG321 -0.06 ! S C1--H12 +ATOM H21 HGA2 0.09 ! / \ / \ +ATOM H22 HGA2 0.09 ! H31--C3 C2 H13 +ATOM C1 CG331 -0.27 ! / | | \ +ATOM H11 HGA3 0.09 ! H32 H33 H21 H22 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 + +BOND S C3 S C2 +BOND C3 H31 C3 H32 C3 H33 +BOND C2 H21 C2 H22 C2 C1 +BOND C1 H11 C1 H12 C1 H13 +DOUBLE O S +!IMPR S C2 C3 O ! Just a test! +IC C3 C2 *S O 0.0000 0.00 120.00 0.00 0.0000 +IC C2 S C3 H33 0.0000 0.00 180.00 0.00 0.0000 +IC H33 S *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC H33 S *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 S C2 C1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 S *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 S *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC S C2 C1 H13 0.0000 0.00 180.00 0.00 0.0000 +IC H13 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC H13 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 + +RESI AMDN 1.00 ! C2H7N2 amidinium cation, sz & pram +GROUP +ATOM C1 CG2N2 0.66 +ATOM C2 CG331 -0.15 ! H3 H4 H5 +ATOM H3 HGA3 0.09 ! \| / +ATOM H4 HGA3 0.09 ! C2 +ATOM H5 HGA3 0.09 ! | +ATOM N6 NG2P1 -0.69 ! +) C1 +ATOM H7 HGP2 0.40 ! // \ +ATOM H8 HGP2 0.40 ! H7-N6 N9-H10 +ATOM N9 NG2P1 -0.69 ! | | +ATOM H10 HGP2 0.40 ! H8 H11 +ATOM H11 HGP2 0.40 + +BOND C1 C2 C2 H3 C2 H4 C2 H5 +BOND C1 N6 N6 H7 N6 H8 +BOND C1 N9 N9 H10 N9 H11 +IMPR C1 N6 N9 C2 +IC N6 C1 C2 H3 0.0000 0.00 90.00 0.00 0.0000 +IC C1 H3 *C2 H4 0.0000 0.00 120.00 0.00 0.0000 +IC C1 H3 *C2 H5 0.0000 0.00 -120.00 0.00 0.0000 +IC N6 C2 *C1 N9 0.0000 0.00 180.00 0.00 0.0000 +IC H7 N6 C1 N9 0.0000 0.00 180.00 0.00 0.0000 +IC H7 C1 *N6 H8 0.0000 0.00 180.00 0.00 0.0000 +IC H10 N9 C1 N6 0.0000 0.00 180.00 0.00 0.0000 +IC H10 C1 *N9 H11 0.0000 0.00 180.00 0.00 0.0000 + +RESI BAMI 1.00 ! C7H9N2 benzamidinium cation, sz & pram +GROUP +ATOM C1 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM C3 CG2R61 -0.115 +ATOM H4 HGR61 0.115 +ATOM C5 CG2R61 -0.115 +ATOM H6 HGR61 0.115 +ATOM C7 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM C9 CG2R61 -0.115 +ATOM H10 HGR61 0.115 +GROUP +ATOM C11 CG2R61 0.19 +ATOM C12 CG2N2 0.73 +ATOM N13 NG2P1 -0.60 +ATOM H14 HGP2 0.32 +ATOM H15 HGP2 0.32 +ATOM N16 NG2P1 -0.60 +ATOM H17 HGP2 0.32 +ATOM H18 HGP2 0.32 + +BOND C1 H2 +BOND C1 C3 C3 H4 C3 C5 C5 H6 +BOND C1 C7 C7 H8 C7 C9 C9 H10 +BOND C11 C5 C11 C12 C11 C9 +BOND C12 N13 N13 H14 N13 H15 C12 N16 N16 H17 N16 H18 +IMPR C12 N13 N16 C11 +IC C1 C3 C5 C11 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C5 C11 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C11 C9 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C11 C9 C7 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C7 C1 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C1 C3 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C3 *C1 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C5 *C3 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C11 *C5 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C7 *C9 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C1 *C7 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C9 *C11 C12 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C11 C12 N13 0.0000 0.00 45.00 0.00 0.0000 +IC N13 C11 *C12 N16 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C12 N13 H14 0.0000 0.00 0.00 0.00 0.0000 +IC H14 C12 *N13 H15 0.0000 0.00 180.00 0.00 0.0000 +IC C11 C12 N16 H17 0.0000 0.00 0.00 0.00 0.0000 +IC H17 C12 *N16 H18 0.0000 0.00 180.00 0.00 0.0000 + +RESI PNTM 2.00 ! C19H26N4O2 1,5-bis(p-Amidinophenoxy)pentane, Pentamidine, sz & pram +GROUP ! based on PENT, ETOB, PAMI/ARG, +ATOM C1 CG321 -0.18 +ATOM H2 HGA2 0.09 +ATOM H3 HGA2 0.09 ! H11 H5 H2 H8 H32 +ATOM C4 CG321 -0.18 ! \ | | | / +ATOM H5 HGA2 0.09 ! H12-C10-C4--C1--C7--C31-H33 +ATOM H6 HGA2 0.09 ! / | | | \ +ATOM C7 CG321 -0.18 ! O13 H6 H3 H9 O34 +ATOM H8 HGA2 0.09 ! | | +ATOM H9 HGA2 0.09 ! H20-C19==C14 C35==C40-H41 +GROUP ! / \ / \ +ATOM C10 CG321 -0.01 ! H22-C21 C15-H16 H37-C36 C42-H43 +ATOM H11 HGA2 0.09 ! \\ // \\ // +ATOM H12 HGA2 0.09 ! C23--C17-H18 H39-C38--C44 +ATOM O13 OG301 -0.39 ! / \ +ATOM C14 CG2R61 0.22 ! (+) C24 C45 (+) +GROUP ! // \ / \\ +ATOM C15 CG2R61 -0.115 ! H29-N28 N25-H26 H47-N46 N49-H50 +ATOM H16 HGR61 0.115 ! | | | | +ATOM C17 CG2R61 -0.115 ! H30 H27 H48 H51 +ATOM H18 HGR61 0.115 +ATOM C19 CG2R61 -0.115 +ATOM H20 HGR61 0.115 +ATOM C21 CG2R61 -0.115 +ATOM H22 HGR61 0.115 +GROUP ! one positive charge on this group which is from PAMI +ATOM C23 CG2R61 0.19 +ATOM C24 CG2N2 0.73 +ATOM N25 NG2P1 -0.60 +ATOM H26 HGP2 0.32 +ATOM H27 HGP2 0.32 +ATOM N28 NG2P1 -0.60 +ATOM H29 HGP2 0.32 +ATOM H30 HGP2 0.32 +GROUP ! This group is from ETOB +ATOM C31 CG321 -0.01 +ATOM H32 HGA2 0.09 +ATOM H33 HGA2 0.09 +ATOM O34 OG301 -0.39 +ATOM C35 CG2R61 0.22 +GROUP +ATOM C36 CG2R61 -0.115 +ATOM H37 HGR61 0.115 +ATOM C38 CG2R61 -0.115 +ATOM H39 HGR61 0.115 +ATOM C40 CG2R61 -0.115 +ATOM H41 HGR61 0.115 +ATOM C42 CG2R61 -0.115 +ATOM H43 HGR61 0.115 +GROUP ! one positive charge on this group (PAMI) +ATOM C44 CG2R61 0.19 +ATOM C45 CG2N2 0.73 +ATOM N46 NG2P1 -0.60 +ATOM H47 HGP2 0.32 +ATOM H48 HGP2 0.32 +ATOM N49 NG2P1 -0.60 +ATOM H50 HGP2 0.32 +ATOM H51 HGP2 0.32 + +BOND C1 H2 C1 H3 C1 C4 C4 H5 C4 H6 C1 C7 C7 H8 C7 H9 +BOND C4 C10 C10 H11 C10 H12 C10 O13 O13 C14 +BOND C14 C15 C15 H16 C15 C17 C17 H18 +BOND C14 C19 C19 H20 C19 C21 C21 H22 +BOND C17 C23 C21 C23 C23 C24 C24 N25 C24 N28 +BOND N25 H26 N25 H27 N28 H29 N28 H30 +BOND C7 C31 C31 H32 C31 H33 C31 O34 O34 C35 +BOND C35 C36 C36 H37 C36 C38 C38 H39 +BOND C35 C40 C40 H41 C40 C42 C42 H43 +BOND C38 C44 C42 C44 C44 C45 C45 N46 C45 N49 +BOND N46 H47 N46 H48 N49 H50 N49 H51 +IMPR C24 N25 N28 C23 +IMPR C45 N46 N49 C44 +IC C10 C4 C1 C7 0.0000 0.00 180.00 0.00 0.0000 +IC O13 C10 C4 C1 0.0000 0.00 180.00 0.00 0.0000 +IC C14 O13 C10 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C10 O13 C14 C15 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C1 C7 C31 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C7 C31 O34 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C31 O34 C35 0.0000 0.00 180.00 0.00 0.0000 +IC C31 O34 C35 C36 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C7 *C1 H2 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C7 *C1 H3 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C10 *C4 H5 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C10 *C4 H6 0.0000 0.00 -120.00 0.00 0.0000 +IC O13 C4 *C10 H11 0.0000 0.00 120.00 0.00 0.0000 +IC O13 C4 *C10 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C31 C1 *C7 H8 0.0000 0.00 120.00 0.00 0.0000 +IC C31 C1 *C7 H9 0.0000 0.00 -120.00 0.00 0.0000 +IC C7 O34 *C31 H32 0.0000 0.00 120.00 0.00 0.0000 +IC C7 O34 *C31 H33 0.0000 0.00 -120.00 0.00 0.0000 +IC C14 C15 C17 C23 0.0000 0.00 0.00 0.00 0.0000 +IC C15 C17 C23 C21 0.0000 0.00 0.00 0.00 0.0000 +IC C17 C23 C21 C19 0.0000 0.00 0.00 0.00 0.0000 +IC C23 C21 C19 C14 0.0000 0.00 0.00 0.00 0.0000 +IC C21 C19 C14 C15 0.0000 0.00 0.00 0.00 0.0000 +IC C19 C14 C15 C17 0.0000 0.00 0.00 0.00 0.0000 +IC C14 C17 *C15 H16 0.0000 0.00 180.00 0.00 0.0000 +IC C15 C23 *C17 H18 0.0000 0.00 180.00 0.00 0.0000 +IC C17 C21 *C23 C24 0.0000 0.00 180.00 0.00 0.0000 +IC C23 C19 *C21 H22 0.0000 0.00 180.00 0.00 0.0000 +IC C21 C14 *C19 H20 0.0000 0.00 180.00 0.00 0.0000 +IC C19 C15 *C14 O13 0.0000 0.00 180.00 0.00 0.0000 +IC C17 C23 C24 N25 0.0000 0.00 45.00 0.00 0.0000 +IC C23 N25 *C24 N28 0.0000 0.00 180.00 0.00 0.0000 +IC C23 C24 N25 H26 0.0000 0.00 0.00 0.00 0.0000 +IC C24 H26 *N25 H27 0.0000 0.00 180.00 0.00 0.0000 +IC C23 C24 N28 H29 0.0000 0.00 0.00 0.00 0.0000 +IC C24 H29 *N28 H30 0.0000 0.00 180.00 0.00 0.0000 +IC C35 C36 C38 C44 0.0000 0.00 0.00 0.00 0.0000 +IC C36 C38 C44 C42 0.0000 0.00 0.00 0.00 0.0000 +IC C38 C44 C42 C40 0.0000 0.00 0.00 0.00 0.0000 +IC C44 C42 C40 C35 0.0000 0.00 0.00 0.00 0.0000 +IC C42 C40 C35 C36 0.0000 0.00 0.00 0.00 0.0000 +IC C40 C35 C36 C38 0.0000 0.00 0.00 0.00 0.0000 +IC C35 C38 *C36 H37 0.0000 0.00 180.00 0.00 0.0000 +IC C36 C44 *C38 H39 0.0000 0.00 180.00 0.00 0.0000 +IC C38 C42 *C44 C45 0.0000 0.00 180.00 0.00 0.0000 +IC C44 C40 *C42 H43 0.0000 0.00 180.00 0.00 0.0000 +IC C42 C35 *C40 H41 0.0000 0.00 180.00 0.00 0.0000 +IC C40 C36 *C35 O34 0.0000 0.00 180.00 0.00 0.0000 +IC C38 C44 C45 N46 0.0000 0.00 45.00 0.00 0.0000 +IC C44 N46 *C45 N49 0.0000 0.00 180.00 0.00 0.0000 +IC C44 C45 N46 H47 0.0000 0.00 0.00 0.00 0.0000 +IC C45 H47 *N46 H48 0.0000 0.00 180.00 0.00 0.0000 +IC C44 C45 N49 H50 0.0000 0.00 0.00 0.00 0.0000 +IC C45 H50 *N49 H51 0.0000 0.00 180.00 0.00 0.0000 + +RESI MHYO 0.000 ! C4H4N2O2 5-methylenehydantoin, xxwy +GROUP +ATOM N1 NG2R53 -0.18 ! H3 O2 +ATOM C2 CG2R53 0.25 ! \ // +ATOM O2 OG2D1 -0.43 ! N3----C2 +ATOM N3 NG2R53 -0.25 ! | | +ATOM H3 HGP1 0.35 ! C4 N1 +ATOM C4 CG2R53 0.26 ! // \ / \ +ATOM O4 OG2D1 -0.41 ! O4 C5 H1 +ATOM C5 CG252O 0.09 ! || +ATOM C6 CG2DC3 -0.46 ! C6 +ATOM H61 HGA5 0.23 ! / \ +ATOM H62 HGA5 0.24 ! H61 H62 +ATOM H1 HGP1 0.31 + +BOND N1 C2 C2 N3 N3 C4 C4 C5 +BOND C5 N1 C2 O2 N3 H3 C4 O4 +BOND C5 C6 C6 H61 C6 H62 N1 H1 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 O4 +IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C4 N3 C2 N1 0.0000 0.00 0.00 0.00 0.0000 +IC N3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000 +IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000 + +RESI MOET 0.00 ! C3H6O Methoxyethene, xxwy +GROUP +ATOM C1 CG2D2 -0.53 +ATOM H11 HGA5 0.23 +ATOM H12 HGA5 0.23 ! H41 +ATOM C2 CG2D1O -0.14 ! / +ATOM H21 HGA4 0.21 ! H11 O3---C4--H42 +ATOM O3 OG301 -0.28 ! \ / \ +ATOM C4 CG331 0.01 ! C1==C2 H43 +ATOM H41 HGA3 0.09 ! / \ +ATOM H42 HGA3 0.09 ! H12 H21 +ATOM H43 HGA3 0.09 + +BOND C1 C2 C2 O3 O3 C4 C1 H11 +BOND C1 H12 C2 H21 C4 H41 C4 H42 C4 H43 +IMPR C2 C1 O3 H21 +IC C1 C2 O3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC O3 C2 C1 H11 0.0000 0.00 0.00 0.00 0.0000 +IC C2 H11 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O3 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC O3 H41 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC O3 H41 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 + +RESI MOBU 0.00 ! C5H8O 1-Methoxy-1,3-butadiene, CAS Num: 10034-09-0, xxwy +GROUP +ATOM C1 CG2D1O -0.14 +ATOM H11 HGA4 0.21 ! H1 +ATOM C2 CG2DC1 -0.30 ! / +ATOM H21 HGA4 0.23 ! H21 O1---C--H2 +ATOM O1 OG301 -0.28 ! \ / \ +ATOM C CG331 0.01 ! H41 C2==C1 H3 +ATOM H1 HGA3 0.09 ! \ / \ +ATOM H2 HGA3 0.09 ! C4==C3 H11 +ATOM H3 HGA3 0.09 ! / \ +ATOM C3 CG2DC2 -0.15 ! H42 H31 +ATOM H31 HGA4 0.15 +ATOM C4 CG2DC3 -0.42 +ATOM H41 HGA5 0.21 +ATOM H42 HGA5 0.21 +BOND C1 C2 C1 O1 O1 C C1 H11 +BOND C2 H21 C H1 C H2 C H3 +BOND C2 C3 C3 C4 C3 H31 C4 H41 C4 H42 +IMPR C1 C2 O1 H11 +IC C2 C1 O1 C 0.0000 0.00 180.00 0.00 0.0000 +IC O1 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C2 O1 *C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C3 C4 H41 0.0000 0.00 0.00 0.00 0.0000 +IC C3 H41 *C4 H42 0.0000 0.00 180.00 0.00 0.0000 +IC C1 O1 C H1 0.0000 0.00 180.00 0.00 0.0000 +IC O1 H1 *C H2 0.0000 0.00 120.00 0.00 0.0000 +IC O1 H1 *C H3 0.0000 0.00 -120.00 0.00 0.0000 + +RESI BSAM 0.00 ! C6H7NO2S Benzenesulfonamide, CAS Num: 98-10-2, xxwy +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 ! HD1 HE1 +ATOM HD2 HGR61 0.115 ! | __ | +ATOM CE2 CG2R61 -0.115 ! CD1--CE1 O11 H21 +ATOM HE2 HGR61 0.115 ! / \ || / +ATOM CZ CG2R61 0.24 ! HG--CG CZ--S1--N2 +ATOM S1 SG3O2 0.61 ! \\ // || \ +ATOM O11 OG2P1 -0.42 ! CD2--CE2 O12 H22 +ATOM O12 OG2P1 -0.42 ! | | +ATOM N2 NG321 -0.77 ! HD2 HE2 +ATOM H21 HGP1 0.38 +ATOM H22 HGP1 0.38 + +BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 +BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 H22 +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CZ S1 N2 0.0000 0.0000 90.0000 0.0000 0.0000 +IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC CZ S1 N2 H21 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC S1 H21 *N2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 + +RESI MSAM 0.00 ! CH5NO2S Methanesulfonamide, CAS Num: 3144-09-0, xxwy +GROUP +ATOM C3 CG331 -0.07 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 ! H31 O11 H21 +ATOM S1 SG3O2 0.65 ! \ || / +ATOM O11 OG2P1 -0.42 ! H32--C3--S1--N2 +ATOM O12 OG2P1 -0.42 ! / || \ +ATOM N2 NG321 -0.77 ! H33 O12 H22 +ATOM H21 HGP1 0.38 +ATOM H22 HGP1 0.38 + +BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 H22 +BOND C3 H31 C3 H32 C3 H33 +IC C3 S1 N2 H21 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC S1 H21 *N2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 +IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 +IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 + + +RESI MMSM 0.00 ! C2H7NO2S N-Methylmethanesulfonamide, xxwy +GROUP +ATOM C3 CG331 -0.05 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 ! H31 O11 H21 +ATOM S1 SG3O2 0.60 ! \ || / +ATOM O11 OG2P1 -0.42 ! H32--C3--S1--N2 H41 +ATOM O12 OG2P1 -0.42 ! / || \ / +ATOM N2 NG311 -0.57 ! H33 O12 C4--H42 +ATOM H21 HGP1 0.35 ! \ +ATOM C4 CG331 -0.03 ! H43 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 +BOND C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 +IC C3 S1 N2 C4 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 +IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 +IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC S1 N2 C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N2 H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N2 H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI EESM 0.00 ! C4H11NO2S N-Ethylethanesulfonamide, xxwy +GROUP +ATOM C3 CG321 0.04 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM S1 SG3O2 0.60 +ATOM O11 OG2P1 -0.42 +ATOM O12 OG2P1 -0.42 +ATOM N2 NG311 -0.57 +ATOM H21 HGP1 0.35 ! H51 H31 O11 H21 H41 H61 +ATOM C4 CG321 0.06 ! | | || | | | +ATOM H41 HGA2 0.09 ! H52--C5--C3--S1--N2--C4--C6--H62 +ATOM H42 HGA2 0.09 ! | | || | | +ATOM C5 CG331 -0.27 ! H53 H32 O12 H42 H63 +ATOM H51 HGA3 0.09 +ATOM H52 HGA3 0.09 +ATOM H53 HGA3 0.09 +ATOM C6 CG331 -0.27 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 +BOND C3 H31 C3 H32 C3 C5 C4 H41 C4 H42 C4 C6 +BOND C5 H51 C5 H52 C5 H53 C6 H61 C6 H62 C6 H63 +IC C3 S1 N2 C4 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC N2 S1 C3 C5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC S1 C5 *C3 H31 0.0000 0.0000 120.0000 0.0000 0.0000 +IC S1 C5 *C3 H32 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC S1 N2 C4 C6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N2 C6 *C4 H41 0.0000 0.0000 120.0000 0.0000 0.0000 +IC N2 C6 *C4 H42 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC S1 C3 C5 H51 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C3 H51 *C5 H52 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 H51 *C5 H53 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC N2 C4 C6 H61 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C4 H61 *C6 H62 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C4 H61 *C6 H63 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI MBSM 0.00 ! C7H9NO2S N-Methylbenzenesulfonamide, xxwy +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 ! HD1 HE1 +ATOM HD2 HGR61 0.115 ! | __ | +ATOM CE2 CG2R61 -0.115 ! CD1--CE1 O11 H21 H31 +ATOM HE2 HGR61 0.115 ! / \ || | / +ATOM CZ CG2R61 0.24 ! HG--CG CZ--S1--N2--C3--H32 +ATOM S1 SG3O2 0.58 ! \\ // || \ +ATOM O11 OG2P1 -0.42 ! CD2--CE2 O12 H33 +ATOM O12 OG2P1 -0.42 ! | | +ATOM N2 NG311 -0.57 ! HD2 HE2 +ATOM H21 HGP1 0.35 +ATOM C3 CG331 -0.03 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 +BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C3 +BOND C3 H31 C3 H32 C3 H33 +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CZ S1 N2 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC CZ S1 N2 C3 0.0000 0.0000 -80.0000 0.0000 0.0000 +IC S1 C3 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 +IC S1 N2 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 +IC H31 N2 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 +IC H31 N2 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 + +RESI PMSM 0.00 ! C7H9NO2S N-Phenylmethanesulfonamide, xxwy +GROUP +ATOM C3 CG331 -0.03 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 +ATOM S1 SG3O2 0.42 +ATOM O11 OG2P1 -0.36 +ATOM O12 OG2P1 -0.36 ! H51 H61 +ATOM N2 NG311 -0.48 ! | __ | +ATOM H21 HGP1 0.33 ! H31 O11 H21 C51--C61 +ATOM C4 CG2R61 0.21 ! \ || | / \ +ATOM C51 CG2R61 -0.115 ! H32--C3--S1--N2--C4 C7--H7 +ATOM H51 HGR61 0.115 ! / || \\ // +ATOM C52 CG2R61 -0.115 ! H33 O12 C52--C62 +ATOM H52 HGR61 0.115 ! | | +ATOM C61 CG2R61 -0.115 ! H52 H62 +ATOM H61 HGR61 0.115 +ATOM C62 CG2R61 -0.115 +ATOM H62 HGR61 0.115 +ATOM C7 CG2R61 -0.115 +ATOM H7 HGR61 0.115 + +BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 C51 C4 C52 C51 C61 C52 C62 C7 C61 C7 C62 +BOND C51 H51 C52 H52 C61 H61 C62 H62 C7 H7 +IC C3 S1 N2 C4 0.0000 0.0000 50.0000 0.0000 0.0000 +IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 +IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 +IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC S1 N2 C4 C51 0.0000 0.0000 60.0000 0.0000 0.0000 +IC N2 C51 *C4 C52 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C52 C4 C51 C61 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C51 C4 C52 C62 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C4 C51 C61 C7 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C4 C61 *C51 H51 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C4 C62 *C52 H52 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C51 *C61 H61 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C52 *C62 H62 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C61 C62 *C7 H7 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI PBSM 0.00 ! C12H11NO2S N-Phenylbenzenesulfonamide, CAS Num: 1678-25-7, xxwy +GROUP +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CE1 CG2R61 -0.115 +ATOM HE1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CE2 CG2R61 -0.115 +ATOM HE2 HGR61 0.115 ! HD1 HE1 H41 H51 +ATOM CZ CG2R61 0.23 ! | __ | | __ | +ATOM S1 SG3O2 0.58 ! CD1--CE1 O11 H21 C41--C51 +ATOM O11 OG2P1 -0.40 ! / \ || | / \ +ATOM O12 OG2P1 -0.40 ! HG--CG CZ--S1--N2--C3 C6--H6 +ATOM N2 NG311 -0.57 ! \\ // || \\ // +ATOM H21 HGP1 0.32 ! CD2--CE2 O12 C42--C52 +ATOM C3 CG2R61 0.24 ! | | | | +ATOM C41 CG2R61 -0.115 ! HD2 HE2 H42 H52 +ATOM H41 HGR61 0.115 +ATOM C42 CG2R61 -0.115 +ATOM H42 HGR61 0.115 +ATOM C51 CG2R61 -0.115 +ATOM H51 HGR61 0.115 +ATOM C52 CG2R61 -0.115 +ATOM H52 HGR61 0.115 +ATOM C6 CG2R61 -0.115 +ATOM H6 HGR61 0.115 + +BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 +BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 +BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C3 +BOND C3 C41 C3 C42 C41 C51 C42 C52 C6 C51 C6 C52 +BOND C41 H41 C42 H42 C51 H51 C52 H52 C6 H6 +IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC CE2 CZ S1 N2 0.0000 0.0000 90.0000 0.0000 0.0000 +IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 +IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 +IC CZ S1 N2 C3 0.0000 0.0000 50.0000 0.0000 0.0000 +IC S1 C3 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 +IC S1 N2 C3 C41 0.0000 0.0000 -110.0000 0.0000 0.0000 +IC N2 C41 *C3 C42 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C42 C3 C41 C51 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C41 C3 C42 C52 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C3 C41 C51 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C3 C51 *C41 H41 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C3 C52 *C42 H42 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C41 *C51 H51 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C42 *C52 H52 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C51 C52 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI MMST 0.00 ! C2H6O3S Methyl methanesulfonate, CAS Num: 66-27-3, xxwy +GROUP +ATOM S1 SG3O2 0.24 +ATOM C2 CG331 0.05 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 ! O3 O4 +ATOM H23 HGA3 0.09 ! \\ // +ATOM O3 OG2P1 -0.32 ! S1 H61 +ATOM O4 OG2P1 -0.32 ! / \ / +ATOM O5 OG303 -0.24 ! H21--C2 O5---C6--H62 +ATOM C6 CG331 0.05 ! / | \ +ATOM H61 HGA3 0.09 ! H22 H23 H63 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 + +BOND S1 C2 C2 H21 C2 H22 C2 H23 +BOND S1 O3 S1 O4 S1 O5 +BOND O5 C6 C6 H61 C6 H62 C6 H63 +IC C2 O5 *S1 O3 0.0000 0.00 113.00 0.00 0.0000 +IC C2 O5 *S1 O4 0.0000 0.00 -113.00 0.00 0.0000 +IC O5 S1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC H21 S1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 S1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 S1 O5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC S1 O5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 +IC H61 O5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 +IC H61 O5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 + +RESI MSNA -1.00 ! CH3O3S methyl sulfonate, xhe +GROUP +ATOM S SG3O1 0.73 ! O1 +ATOM O1 OG2P1 -0.55 ! | +ATOM O2 OG2P1 -0.55 ! O2---S---O3 +ATOM O3 OG2P1 -0.55 ! | +ATOM C1 CG331 -0.35 ! | +ATOM H11 HGA3 0.09 ! H11-C1-H12 +ATOM H12 HGA3 0.09 ! | +ATOM H13 HGA3 0.09 ! H13 + +BOND S O1 S O2 S O3 +BOND S C1 C1 H11 C1 H12 +BOND C1 H13 +ACCEPTOR O1 S +ACCEPTOR O2 S +ACCEPTOR O3 S +IC H13 C1 S O1 0.0 0.00 180.00 0.0 0.0 +IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0 +IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0 +IC S H13 *C1 H11 0.0 0.00 120.00 0.0 0.0 +IC S H13 *C1 H12 0.0 0.00 -120.00 0.0 0.0 + +RESI ESNA -1.00 ! C2H5O3S ethyl sulfonate, xhe +GROUP +ATOM S SG3O1 0.73 ! O1 +ATOM O1 OG2P1 -0.55 ! | +ATOM O2 OG2P1 -0.55 ! O2---S---O3 +ATOM O3 OG2P1 -0.55 ! | +ATOM C1 CG321 -0.26 ! | +ATOM H11 HGA2 0.09 ! H11-C1-H12 +ATOM H12 HGA2 0.09 ! | +GROUP ! | +ATOM C2 CG331 -0.27 ! H21-C2-H22 +ATOM H21 HGA3 0.09 ! | +ATOM H22 HGA3 0.09 ! | +ATOM H23 HGA3 0.09 ! H23 + +BOND S O1 S O2 S O3 +BOND S C1 C1 H11 C1 H12 +BOND C1 C2 C2 H21 C2 H22 +BOND C2 H23 +ACCEPTOR O1 S +ACCEPTOR O2 S +ACCEPTOR O3 S +IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0 +IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0 +IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0 +IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0 +IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0 +IC S C1 C2 H23 0.0 0.00 180.00 0.0 0.0 +IC C1 H23 *C2 H21 0.0 0.00 120.00 0.0 0.0 +IC C1 H23 *C2 H22 0.0 0.00 -120.00 0.0 0.0 + +RESI PSNA -1.00 ! C3H7O3S propyl sulfonate, xhe +GROUP +ATOM S SG3O1 0.73 ! O1 +ATOM O1 OG2P1 -0.55 ! | +ATOM O2 OG2P1 -0.55 ! O2---S---O3 +ATOM O3 OG2P1 -0.55 ! | +ATOM C1 CG321 -0.26 ! | +ATOM H11 HGA2 0.09 ! H11-C1-H12 +ATOM H12 HGA2 0.09 ! | +GROUP ! | +ATOM C2 CG321 -0.18 ! H21-C2-H22 +ATOM H21 HGA2 0.09 ! | +ATOM H22 HGA2 0.09 ! | +GROUP ! | +ATOM C3 CG331 -0.27 ! H31-C3-H32 +ATOM H31 HGA3 0.09 ! | +ATOM H32 HGA3 0.09 ! | +ATOM H33 HGA3 0.09 ! H33 + +BOND S O1 S O2 S O3 +BOND S C1 C1 H11 C1 H12 +BOND C1 C2 C2 H21 C2 H22 +BOND C2 C3 C3 H31 C3 H32 +BOND C3 H33 +ACCEPTOR O1 S +ACCEPTOR O2 S +ACCEPTOR O3 S +IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0 +IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0 +IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0 +IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0 +IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0 +IC S C1 C2 C3 0.0 0.00 180.00 0.0 0.0 +IC C1 C3 *C2 H21 0.0 0.00 120.00 0.0 0.0 +IC C1 C3 *C2 H22 0.0 0.00 -120.00 0.0 0.0 +IC C1 C2 C3 H31 0.0 0.00 180.00 0.0 0.0 +IC C2 H31 *C3 H32 0.0 0.00 120.00 0.0 0.0 +IC C2 H31 *C3 H33 0.0 0.00 -120.00 0.0 0.0 + +RESI DMSN 0.00 ! C2H6O2S dimethyl sulfone, xhe +GROUP +ATOM S SG3O2 0.14 +ATOM O1 OG2P1 -0.36 ! H31 +ATOM O2 OG2P1 -0.36 ! | +ATOM C3 CG331 0.02 ! H32-C3-H33 +ATOM H31 HGA3 0.09 ! | +ATOM H32 HGA3 0.09 ! O1=S=O2 +ATOM H33 HGA3 0.09 ! | +ATOM C4 CG331 0.02 ! H42-C4-H43 +ATOM H41 HGA3 0.09 ! | +ATOM H42 HGA3 0.09 ! H41 +ATOM H43 HGA3 0.09 + +BOND S O1 S O2 S C3 S C4 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 H43 +ACCEPTOR O1 S +ACCEPTOR O2 S +IC C3 C4 *S O1 0.00 0.0000 120.0 0.00 0.00 +IC C3 C4 *S O2 0.00 0.0000 -120.0 0.00 0.00 +IC C4 S C3 H31 0.00 0.0000 180.000 0.00 0.00 +IC S H31 *C3 H32 0.00 0.0000 120.000 0.00 0.00 +IC S H31 *C3 H33 0.00 0.0000 -120.000 0.00 0.00 +IC C3 S C4 H41 0.00 0.0000 180.000 0.00 0.00 +IC S H41 *C4 H42 0.00 0.0000 120.000 0.00 0.00 +IC S H41 *C4 H43 0.00 0.0000 -120.000 0.00 0.00 + +RESI MESN 0.00 ! C3H8O2S methyl ethyl sulfone, xhe +GROUP +ATOM S SG3O2 0.14 +ATOM O1 OG2P1 -0.36 +ATOM O2 OG2P1 -0.36 ! H31 +ATOM C3 CG331 0.02 ! | +ATOM H31 HGA3 0.09 ! H32-C3-H33 +ATOM H32 HGA3 0.09 ! | +ATOM H33 HGA3 0.09 ! O1=S=O2 +ATOM C4 CG321 0.11 ! | +ATOM H41 HGA2 0.09 ! H42-C4-H43 +ATOM H42 HGA2 0.09 ! | +GROUP ! H51-C5-H52 +ATOM C5 CG331 -0.270 ! | +ATOM H51 HGA3 0.090 ! H53 +ATOM H52 HGA3 0.090 +ATOM H53 HGA3 0.090 + +BOND S O1 S O2 S C3 S C4 +BOND C3 H31 C3 H32 C3 H33 +BOND C4 H41 C4 H42 C4 C5 +BOND C5 H51 C5 H52 C5 H53 +ACCEPTOR O1 S +ACCEPTOR O2 S +IC C3 C4 *S O1 0.00 0.0000 120.0 0.00 0.00 +IC C3 C4 *S O2 0.00 0.0000 -120.0 0.00 0.00 +IC C4 S C3 H31 0.00 0.0000 180.000 0.00 0.00 +IC S H31 *C3 H32 0.00 0.0000 120.000 0.00 0.00 +IC S H31 *C3 H33 0.00 0.0000 -120.000 0.00 0.00 +IC C3 S C4 C5 0.00 0.0000 180.000 0.00 0.00 +IC S C5 *C4 H41 0.00 0.0000 120.000 0.00 0.00 +IC S C5 *C4 H42 0.00 0.0000 -120.000 0.00 0.00 +IC S C4 C5 H51 0.00 0.0000 180.00 0.00 0.00 +IC C4 H51 *C5 H52 0.00 0.0000 120.00 0.00 0.00 +IC C4 H51 *C5 H53 0.00 0.0000 -120.00 0.00 0.00 + +RESI MTDO 0.000 ! C4H3NO2S 5-methylene-2,4-thiazolidinedione, kevo & xxwy & oashi +GROUP +ATOM S1 SG311 -0.15 ! H3 O2 +ATOM C2 CG2R53 0.42 ! \ // +ATOM O2 OG2D1 -0.46 ! N3----C2 +ATOM N3 NG2R53 -0.36 ! | | +ATOM H3 HGP1 0.44 ! C4 S1 +ATOM C4 CG2R53 0.26 ! // \ / +ATOM O4 OG2D1 -0.45 ! O4 C5 +ATOM C5 CG252O 0.22 ! || +ATOM C6 CG2DC3 -0.58 ! C6 +ATOM H61 HGA5 0.33 ! / \ +ATOM H62 HGA5 0.33 ! H61 H62 + +BOND S1 C2 C2 N3 N3 C4 C4 C5 +BOND C5 S1 C2 O2 N3 H3 C4 O4 +BOND C5 C6 C6 H61 C6 H62 +IMPR C2 N3 O2 S1 +IMPR C4 C5 N3 O4 +IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C4 N3 C2 S1 0.0000 0.00 0.00 0.00 0.0000 +IC N3 S1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000 +IC S1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000 +IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000 + +RESI ZDOL 0.000 ! C7H6O2 1,3-benzodioxole, pram & oashi & kevo +GROUP +ATOM C1 CG2RC0 0.03 +ATOM O1 OG3C51 -0.31 +ATOM C2 CG3C52 0.38 ! H7 +ATOM H21 HGA2 0.09 ! | +ATOM H22 HGA2 0.09 ! H6 C7 +ATOM O2 OG3C51 -0.31 ! \ // \ H21 +ATOM C3 CG2RC0 0.03 ! C6 C1--O1\ / +ATOM C4 CG2R61 -0.32 ! | || C2 +ATOM H4 HGR61 0.28 ! C5 C3--O2/ \ +ATOM C5 CG2R61 -0.15 ! / \\ / H22 +ATOM H5 HGR61 0.19 ! H5 C4 +ATOM C6 CG2R61 -0.15 ! | +ATOM H6 HGR61 0.19 ! H4 +ATOM C7 CG2R61 -0.32 +ATOM H7 HGR61 0.28 + +BOND C1 O1 O1 C2 C2 H21 C2 H22 C2 O2 +BOND O2 C3 C3 C1 C3 C4 C4 H4 C4 C5 +BOND C5 H5 C5 C6 C6 H6 C6 C7 C7 H7 +BOND C7 C1 +IC C1 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C6 C7 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C7 C1 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C1 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C7 C1 O1 C2 0.0000 0.00 160.00 0.00 0.0000 ! nonplanar +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C3 *C1 O1 0.0000 0.00 177.50 0.00 0.0000 ! nonplanar +IC C4 C1 *C3 O2 0.0000 0.00 -177.50 0.00 0.0000 ! nonplanar +IC O1 O2 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC O1 O2 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 + +!New compounds by "team CGenFF", Sep 11 +RESI AMET 0.000 ! C2H5N ethenamine (CAS: 593-67-9), pram (parameters tweaked by kevo) +GROUP ! Notes: - tautomer of ethanimine (CAS: 20729-41-3) +ATOM C1 CG2D2 -0.50 ! - both tautomers predited to be basic (ACD) +ATOM H2 HGA5 0.21 ! - probably unstable +ATOM H3 HGA5 0.21 +ATOM C4 CG2D1O -0.13 ! H2 H5 H7 +ATOM H5 HGA4 0.24 ! \ | / +ATOM N6 NG321 -0.81 ! C1==C4--N6 +ATOM H7 HGPAM2 0.39 ! / \ +ATOM H8 HGPAM2 0.39 ! H3 H8 + +BOND C1 H2 C1 H3 C1 C4 +BOND C4 H5 C4 N6 N6 H7 N6 H8 +IMPR C4 C1 N6 H5 +IC C1 C4 N6 H7 0.0000 0.00 180.00 0.00 0.0000 +IC H2 C1 C4 N6 0.0000 0.00 180.00 0.00 0.0000 +IC H2 C4 *C1 H3 0.0000 0.00 180.00 0.00 0.0000 +IC N6 C1 *C4 H5 0.0000 0.00 180.00 0.00 0.0000 +IC H7 C4 *N6 H8 0.0000 0.00 180.00 0.00 0.0000 + +RESI DMOP 0.00 ! C5H12O2 dimethoxypropane, sna +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 ! H52 +ATOM H13 HGA3 0.09 ! | +GROUP ! H51-C5-H53 +ATOM C2 CG301 0.40 ! | +ATOM O4 OG301 -0.38 ! H11 O4 H31 +ATOM C5 CG331 -0.09 ! | | | +ATOM H51 HGA3 0.09 ! H12-C1----C2----C3-H32 +ATOM H52 HGA3 0.09 ! | | | +ATOM H53 HGA3 0.09 ! H13 O6 H33 +ATOM O6 OG301 -0.38 ! | +ATOM C7 CG331 -0.09 ! H71-C7-H73 +ATOM H71 HGA3 0.09 ! | +ATOM H72 HGA3 0.09 ! H72 +ATOM H73 HGA3 0.09 +GROUP +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND C1 C2 C2 C3 C2 O4 O4 C5 C2 O6 O6 C7 +BOND C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33 +BOND C5 H51 C5 H52 C5 H53 C7 H71 C7 H72 C7 H73 +IC C1 C2 C3 H31 0.0000 0.00 -177.05 0.00 0.0000 +IC C1 C3 *C2 O4 0.0000 0.00 -119.46 0.00 0.0000 +IC C1 C3 *C2 O6 0.0000 0.00 115.38 0.00 0.0000 +IC C1 C2 O4 C5 0.0000 0.00 -145.11 0.00 0.0000 +IC C1 C2 O6 C7 0.0000 0.00 -162.42 0.00 0.0000 +IC C3 C2 C1 H11 0.0000 0.00 -59.81 0.00 0.0000 +IC C2 O4 C5 H51 0.0000 0.00 -177.01 0.00 0.0000 +IC C2 O6 C7 H71 0.0000 0.00 -178.00 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 +IC H51 O4 *C5 H52 0.0000 0.00 118.35 0.00 0.0000 +IC H51 O4 *C5 H53 0.0000 0.00 -123.77 0.00 0.0000 +IC H71 O6 *C7 H72 0.0000 0.00 118.30 0.00 0.0000 +IC H71 O6 *C7 H73 0.0000 0.00 -118.47 0.00 0.0000 + +RESI DMBU 0.00 ! C6H14O2 dimethoxybutane, sna +GROUP +ATOM C1 CG331 -0.27 +ATOM H11 HGA3 0.09 ! H62 +ATOM H12 HGA3 0.09 ! | +ATOM H13 HGA3 0.09 ! H61-C6-H63 +GROUP ! | +ATOM C6 CG331 -0.06 ! | +ATOM H61 HGA3 0.09 ! | +ATOM H62 HGA3 0.09 ! H11 O5 H31 H41 +ATOM H63 HGA3 0.09 ! | | | | +ATOM O5 OG301 -0.34 ! H12-C1----C2----C3----C4-H42 +ATOM C2 CG301 0.26 ! | | | | +ATOM O7 OG301 -0.34 ! H13 O7 H32 H43 +ATOM C8 CG331 -0.06 ! | +ATOM H81 HGA3 0.09 ! | +ATOM H82 HGA3 0.09 ! | +ATOM H83 HGA3 0.09 ! H81-C8-H83 +GROUP ! | +ATOM C3 CG321 -0.18 ! H82 +ATOM H31 HGA2 0.09 +ATOM H32 HGA2 0.09 +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 C2 O5 O5 C6 C2 O7 +BOND O7 C8 C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 +BOND C4 H41 C4 H42 C4 H43 C6 H61 C6 H62 C6 H63 +BOND C8 H81 C8 H82 C8 H83 +IC C1 C2 C3 C4 0.0000 0.00 178.49 0.00 0.0000 +IC C1 C3 *C2 O5 0.0000 0.00 116.78 0.00 0.0000 +IC C1 C3 *C2 O7 0.0000 0.00 -116.78 0.00 0.0000 +IC C1 C2 O5 C6 0.0000 0.00 60.00 0.00 0.0000 ! minimum used in parametrization. Try -69.33 -69.33 for two other minima. +IC C1 C2 O7 C8 0.0000 0.00 -60.00 0.00 0.0000 ! minimum used in parametrization. Try -54.16 -175.82 for two other minima. +IC C3 C2 C1 H11 0.0000 0.00 -170.79 0.00 0.0000 +IC C2 C3 C4 H41 0.0000 0.00 -179.00 0.00 0.0000 +IC C2 O5 C6 H61 0.0000 0.00 -177.12 0.00 0.0000 +IC C2 O7 C8 H81 0.0000 0.00 -176.20 0.00 0.0000 +IC C1 C2 C3 H31 0.0000 0.00 -61.01 0.00 0.0000 +IC C1 C2 C3 H32 0.0000 0.00 56.69 0.00 0.0000 +IC H11 C2 *C1 H12 0.0000 0.00 -119.96 0.00 0.0000 +IC H11 C2 *C1 H13 0.0000 0.00 118.92 0.00 0.0000 +IC H41 C3 *C4 H42 0.0000 0.00 -119.43 0.00 0.0000 +IC H41 C3 *C4 H43 0.0000 0.00 119.41 0.00 0.0000 +IC H61 O5 *C6 H62 0.0000 0.00 -118.05 0.00 0.0000 +IC H61 O5 *C6 H63 0.0000 0.00 118.28 0.00 0.0000 +IC H81 O7 *C8 H82 0.0000 0.00 -117.74 0.00 0.0000 +IC H81 O7 *C8 H83 0.0000 0.00 118.36 0.00 0.0000 + +!New compounds by "team CGenFF", Aug 13 +RESI NIME 0.00 ! CH3NO2 nitromethane, abar +GROUP +ATOM C1 CG334 0.20 +ATOM H11 HGA3 0.09 ! H11 O21 +ATOM H12 HGA3 0.09 ! \ // +ATOM H13 HGA3 0.09 ! H12--C1-N2 +ATOM N2 NG2O1 0.11 ! / \\ +ATOM O21 OG2N1 -0.29 ! H13 O22 +ATOM O22 OG2N1 -0.29 + +BOND C1 H11 C1 H12 C1 H13 C1 N2 N2 O21 N2 O22 +IMPR N2 O21 O22 C1 +IC O21 N2 C1 H11 0.0000 0.00 -29.00 0.00 0.0000 +IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 O21 *N2 O22 0.0000 0.00 180.00 0.00 0.0000 + +RESI NIPR 0.00 ! C3H7NO2 nitropropane, abar +GROUP +ATOM C1 CG324 0.26 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM N1 NG2O1 0.14 +ATOM O11 OG2N1 -0.29 ! H32 H22 H11 O11 +ATOM O12 OG2N1 -0.29 ! \ | | // +ATOM C2 CG321 -0.18 ! H31--C3--C2--C1--N1 +ATOM H21 HGA2 0.09 ! / | | \\ +ATOM H22 HGA2 0.09 ! H33 H21 H12 O12 +ATOM C3 CG331 -0.27 +ATOM H31 HGA3 0.09 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND C1 H11 C1 H12 C1 N1 C1 C2 N1 O11 N1 O12 +BOND C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 H33 +IMPR N1 O11 O12 C1 +IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000 +IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C2 C1 N1 0.0000 0.00 -180.00 0.00 0.0000 +IC C2 N1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C2 N1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C1 N1 O11 0.0000 0.00 90.00 0.00 0.0000 +IC O11 C1 *N1 O12 0.0000 0.00 180.00 0.00 0.0000 + +RESI CBU 0.00 ! C4H8 cyclobutane, lsk & kevo +GROUP +ATOM C1 CG3C41 -0.18 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +GROUP +ATOM C2 CG3C41 -0.18 ! H12 H22 +ATOM H21 HGA2 0.09 ! | | +ATOM H22 HGA2 0.09 ! H11-C1--C2-H21 +GROUP ! | | +ATOM C3 CG3C41 -0.18 ! H41-C4--C3-H31 +ATOM H31 HGA2 0.09 ! | | +ATOM H32 HGA2 0.09 ! H42 H32 +GROUP +ATOM C4 CG3C41 -0.18 +ATOM H41 HGA2 0.09 +ATOM H42 HGA2 0.09 + +BOND C1 C2 C2 C3 C3 C4 C4 C1 +BOND C1 H11 C1 H12 +BOND C2 H21 C2 H22 +BOND C3 H31 C3 H32 +BOND C4 H41 C4 H42 +IC C1 C2 C3 C4 0.0000 0.00 25.00 0.00 0.0000 +IC C4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 +IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C1 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C1 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 + +RESI AZDO 0.00 ! C3H5NO beta-lactam, 2-azetidinone, lsk & kevo +GROUP +ATOM N1 NG2R43 -0.54 +ATOM H1 HGP1 0.36 +GROUP +ATOM C2 CG2R53 0.29 ! H32 H31 +ATOM O2 OG2D1 -0.47 ! \ / +GROUP ! C3 +ATOM C3 CG3C41 -0.01 ! / \ +ATOM H31 HGA2 0.09 ! H41--C4 C2=O2 +ATOM H32 HGA2 0.09 ! / \ / +GROUP ! H42 N1 +ATOM C4 CG3C41 0.01 ! | +ATOM H41 HGA2 0.09 ! H1 +ATOM H42 HGA2 0.09 + +BOND N1 H1 C2 O2 +BOND C3 H31 C3 H32 +BOND C4 H41 C4 H42 +BOND N1 C2 C2 C3 C3 C4 C4 N1 +IMPR C2 C3 N1 O2 +IC N1 C2 C3 C4 0.0000 0.00 15.00 0.00 0.0000 +IC C2 C4 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 N1 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 N1 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 + +RESI ZOIC 0.000 ! C7H6O2 neutral benzoic acid, jal +GROUP +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 ! H3 H2 +ATOM C3 CG2R61 -0.115 ! \ ___ / +ATOM H3 HGR61 0.115 ! C3---C2 O7 +ATOM C4 CG2R61 -0.115 ! / \ // +ATOM H4 HGR61 0.115 ! H4--C4 C1--C7 +ATOM C5 CG2R61 -0.115 ! \\ // \ +ATOM H5 HGR61 0.115 ! C5---C6 O8--H8 +ATOM C6 CG2R61 -0.115 ! / \ +ATOM H6 HGR61 0.115 ! H5 H6 +GROUP +ATOM C1 CG2R61 0.080 +ATOM C7 CG2O2 0.460 +ATOM O7 OG2D1 -0.460 +ATOM O8 OG311 -0.510 +ATOM H8 HGP1 0.430 + +BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 +BOND C4 C5 C5 H5 C5 C6 C6 H6 C6 C1 +BOND C1 C7 C7 O7 C7 O8 O8 H8 +IMPR C7 C1 O7 O8 +! Seed can be either C1 C2 C3 (line 1-2) OR C6 C1 C2 (line 2-3) +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C1 C6 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C2 *C1 C7 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C7 O8 0.0000 0.00 45.00 0.00 0.0000 +IC C1 O8 *C7 O7 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C7 O8 H8 0.0000 0.00 180.00 0.00 0.0000 + +RESI MBOA 0.000 ! C8H8O2 methylbenzoate, jal +GROUP +ATOM C2 CG2R61 -0.115 +ATOM H2 HGR61 0.115 ! H3 H2 +ATOM C3 CG2R61 -0.115 ! \ ___ / +ATOM H3 HGR61 0.115 ! C3---C2 O7 +ATOM C4 CG2R61 -0.115 ! / \ // +ATOM H4 HGR61 0.115 ! H4--C4 C1--C7 H81 +ATOM C5 CG2R61 -0.115 ! \\ // \ | +ATOM H5 HGR61 0.115 ! C5---C6 O8--C8--H83 +ATOM C6 CG2R61 -0.115 ! / \ | +ATOM H6 HGR61 0.115 ! H5 H6 H82 +GROUP +ATOM C1 CG2R61 0.080 +ATOM C7 CG2O2 0.460 +ATOM O7 OG2D1 -0.460 +ATOM O8 OG302 -0.310 +ATOM C8 CG331 -0.040 +ATOM H81 HGA3 0.090 +ATOM H82 HGA3 0.090 +ATOM H83 HGA3 0.090 + +BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 +BOND C4 C5 C5 H5 C5 C6 C6 H6 C6 C1 +BOND C1 C7 C7 O7 C7 O8 O8 C8 +BOND C8 H81 C8 H82 C8 H83 +IMPR C7 C1 O7 O8 +! Seed can be either C1 C2 C3 (line 1-2) OR C6 C1 C2 (line 2-3) +IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C1 C6 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C2 *C1 C7 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C1 C7 O8 0.0000 0.00 45.00 0.00 0.0000 +IC C1 O8 *C7 O7 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C7 O8 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C7 O8 C8 H83 0.0000 0.00 180.00 0.00 0.0000 +IC O8 H83 *C8 H81 0.0000 0.00 120.00 0.00 0.0000 +IC O8 H83 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000 + +RESI 1EOX 0.00 ! C2H4O 1-ethylene oxide, sc +GROUP +ATOM O1 OG3C31 -0.40 +ATOM C1 CG3C31 0.02 ! H2 H3 +ATOM H1 HGA2 0.09 ! \ / +ATOM H2 HGA2 0.09 ! H1--C1--C2--H4 +ATOM C2 CG3C31 0.02 ! \ / +ATOM H3 HGA2 0.09 ! O1 +ATOM H4 HGA2 0.09 + +BOND C1 H1 C1 H2 C2 H3 C2 H4 +BOND C1 O1 C2 O1 +BOND C1 C2 +IC C1 O1 *C2 H1 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 O1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 +IC O1 C2 *C1 H3 0.0000 0.00 120.00 0.00 0.0000 +IC O1 C2 *C1 H4 0.0000 0.00 -120.00 0.00 0.0000 + +RESI 1BOX 0.00 ! C4H8O 1-butene oxide, sc +GROUP +ATOM O1 OG3C31 -0.40 +ATOM C1 CG3C31 0.02 +ATOM H11 HGA2 0.09 +ATOM H12 HGA2 0.09 +ATOM C2 CG3C31 0.11 +ATOM H2 HGA1 0.09 +ATOM C3 CG321 -0.18 ! H12 H2 H31 H41 +ATOM H31 HGA2 0.09 ! \ | | | +ATOM H32 HGA2 0.09 ! H11--C1--C2--C3--C4--H42 +ATOM C4 CG331 -0.27 ! \ / | | +ATOM H41 HGA3 0.09 ! O1 H32 H43 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 H11 C1 H12 C2 H2 C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 +BOND C1 O1 C2 O1 +BOND C1 C2 C2 C3 C3 C4 +IC C1 O1 *C2 C3 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 O1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 +IC O1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 +IC O1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 +IC C1 C2 C3 C4 0.0000 0.00 -140.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000 +IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 + +RESI PMST 0.00 ! C7H8O3S phenyl methanesulfonate, xxwy +GROUP +ATOM S1 SG3O2 0.24 +ATOM C2 CG331 0.05 +ATOM H21 HGA3 0.09 +ATOM H22 HGA3 0.09 ! O11 O12 HE1 HD1 +ATOM H23 HGA3 0.09 ! \\ // | | +ATOM O11 OG2P1 -0.32 ! S1 CE1--CD1 +ATOM O12 OG2P1 -0.32 ! / \ // \\ +ATOM O3 OG303 -0.24 ! H21--C2 O3---CZ CG--HG +ATOM CZ CG2R61 0.32 ! / | \ __ / +ATOM CE1 CG2R61 -0.115 ! H22 H23 CE2--CD2 +ATOM HE1 HGR61 0.115 ! | | +ATOM CE2 CG2R61 -0.115 ! HE2 HD2 +ATOM HE2 HGR61 0.115 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 + +BOND S1 C2 C2 H21 C2 H22 C2 H23 +BOND S1 O11 S1 O12 S1 O3 +BOND O3 CZ CZ CE1 CZ CE2 CE1 HE1 CE2 HE2 +BOND CE1 CD1 CE2 CD2 CD1 HD1 CD2 HD2 +BOND CD1 CG CD2 CG CG HG +IC C2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000 +IC C2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000 +IC O3 S1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 +IC H21 S1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC H21 S1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 S1 O3 CZ 0.0000 0.00 180.00 0.00 0.0000 +IC S1 O3 CZ CE1 0.0000 0.00 90.00 0.00 0.0000 +IC O3 CE1 *CZ CE2 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CZ CE1 CD1 0.0000 0.00 0.00 0.00 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 +IC CZ CE1 CD1 CG 0.0000 0.00 0.00 0.00 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 +IC CG CE1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 +IC CG CE2 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000 + +RESI MSMT 0.00 ! CH5NO3S methyl sulfamate, xxwy +GROUP +ATOM S1 SG3O2 0.22 +ATOM N2 NG321 -0.46 +ATOM H21 HGP1 0.35 ! O11 O12 +ATOM H22 HGP1 0.35 ! \\ // +ATOM O11 OG2P1 -0.28 ! S1 H41 +ATOM O12 OG2P1 -0.28 ! / \ / +ATOM O3 OG303 -0.24 ! H21--N2 O3---C4--H42 +ATOM C4 CG331 0.07 ! / \ +ATOM H41 HGA3 0.09 ! H22 H43 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND S1 N2 N2 H21 N2 H22 +BOND S1 O11 S1 O12 S1 O3 +BOND O3 C4 C4 H41 C4 H42 C4 H43 +IC N2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000 +IC N2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000 +IC O3 S1 N2 H21 0.0000 0.00 -60.00 0.00 0.0000 +IC H21 S1 *N2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC N2 S1 O3 C4 0.0000 0.00 180.00 0.00 0.0000 +IC S1 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 +IC H41 O3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC H41 O3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 + +RESI PSMT 0.00 ! C6H7NO3S phenyl sulfamate, xxwy +GROUP +ATOM S1 SG3O2 0.22 +ATOM N2 NG321 -0.46 +ATOM H21 HGP1 0.35 ! O11 O12 HE1 HD1 +ATOM H22 HGP1 0.35 ! \\ // | | +ATOM O11 OG2P1 -0.28 ! S1 CE1--CD1 +ATOM O12 OG2P1 -0.28 ! / \ // \\ +ATOM O3 OG303 -0.24 ! H21--N2 O3---CZ CG--HG +ATOM CZ CG2R61 0.34 ! / \ __ / +ATOM CE1 CG2R61 -0.115 ! H22 CE2--CD2 +ATOM HE1 HGR61 0.115 ! | | +ATOM CE2 CG2R61 -0.115 ! HE2 HD2 +ATOM HE2 HGR61 0.115 +ATOM CD1 CG2R61 -0.115 +ATOM HD1 HGR61 0.115 +ATOM CD2 CG2R61 -0.115 +ATOM HD2 HGR61 0.115 +ATOM CG CG2R61 -0.115 +ATOM HG HGR61 0.115 + +BOND S1 N2 N2 H21 N2 H22 +BOND S1 O11 S1 O12 S1 O3 +BOND O3 CZ CZ CE1 CZ CE2 CE1 HE1 CE2 HE2 +BOND CE1 CD1 CE2 CD2 CD1 HD1 CD2 HD2 +BOND CD1 CG CD2 CG CG HG +IC N2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000 +IC N2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000 +IC O3 S1 N2 H21 0.0000 0.00 -60.00 0.00 0.0000 +IC H21 S1 *N2 H22 0.0000 0.00 120.00 0.00 0.0000 +IC N2 S1 O3 CZ 0.0000 0.00 180.00 0.00 0.0000 +IC S1 O3 CZ CE1 0.0000 0.00 90.00 0.00 0.0000 +IC O3 CE1 *CZ CE2 0.0000 0.00 180.00 0.00 0.0000 +IC CE2 CZ CE1 CD1 0.0000 0.00 0.00 0.00 0.0000 +IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 +IC CZ CE1 CD1 CG 0.0000 0.00 0.00 0.00 0.0000 +IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 +IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 +IC CG CE1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 +IC CG CE2 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 +IC CD1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000 + +RESI OBTZ 0.00 ! C7H8N2O2S 1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine model compound for drug hydrochlorothiazide, xxwy +GROUP +ATOM S1 SG3O2 0.33 +ATOM N2 NG311 -0.55 +ATOM H2 HGP1 0.38 ! H6 H4 +ATOM O11 OG2P1 -0.34 ! | | +ATOM O12 OG2P1 -0.34 ! C6 N4 H31 +ATOM C3 CG321 0.29 ! // \ / \ / +ATOM H31 HGA2 0.09 ! H7---C7 C5 C3---H32 +ATOM H32 HGA2 0.09 ! | || | +ATOM N4 NG311 -0.76 ! H8---C8 C10 N2---H2 +ATOM H4 HGPAM1 0.39 ! \\ / \ / +ATOM C5 CG2R61 0.32 ! C9 S1 +ATOM C6 CG2R61 -0.115 ! | // \\ +ATOM H6 HGR61 0.115 ! H9 O11 O12 +ATOM C7 CG2R61 -0.115 +ATOM H7 HGR61 0.115 +ATOM C8 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM C9 CG2R61 -0.115 +ATOM H9 HGR61 0.115 +ATOM C10 CG2R61 0.100 + +BOND S1 N2 N2 C3 C3 N4 N4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 S1 +BOND C5 C10 S1 O11 S1 O12 N2 H2 C3 H31 +BOND C3 H32 N4 H4 C6 H6 C7 H7 C8 H8 C9 H9 +IC C5 C10 S1 N2 0.0000 0.00 -20.00 0.00 0.0000 +IC S1 C10 C5 N4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 N4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC S1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC C10 N2 *S1 O11 0.0000 0.00 -120.00 0.00 0.0000 +IC C10 N2 *S1 O12 0.0000 0.00 120.00 0.00 0.0000 +IC S1 C3 *N2 H2 0.0000 0.00 120.00 0.00 0.0000 +IC N2 N4 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000 +IC N2 N4 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *N4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI AOBT 0.00 ! C8H12N2O2S acyclic model compound for OBTZ, xxwy +GROUP +ATOM S1 SG3O2 0.56 +ATOM N2 NG311 -0.60 +ATOM H2 HGP1 0.37 +ATOM O11 OG2P1 -0.43 ! H6 H4 +ATOM O12 OG2P1 -0.43 ! | | +ATOM C3 CG321 0.21 ! C6 N4 H31 +ATOM H31 HGA2 0.09 ! // \ / \ / +ATOM H32 HGA2 0.09 ! H7---C7 C5 C3---H32 +ATOM N4 NG311 -0.56 ! | || | +ATOM H4 HGPAM1 0.37 ! H8---C8 C10 N2--H2 HS1 +ATOM C5 CG2R61 0.05 ! \\ / | \ / +ATOM C6 CG2R61 -0.115 ! C9 H10 S1---CS--HS2 +ATOM H6 HGR61 0.115 ! | // \\ \ +ATOM C7 CG2R61 -0.115 ! H9 O11 O12 HS3 +ATOM H7 HGR61 0.115 +ATOM C8 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM C9 CG2R61 -0.115 +ATOM H9 HGR61 0.115 +ATOM C10 CG2R61 -0.115 +ATOM H10 HGR61 0.115 +ATOM CS CG331 0.010 +ATOM HS1 HGA3 0.090 +ATOM HS2 HGA3 0.090 +ATOM HS3 HGA3 0.090 + +BOND S1 N2 N2 C3 C3 N4 N4 C5 C5 C6 +BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 H10 +BOND C5 C10 S1 O11 S1 O12 N2 H2 C3 H31 +BOND C3 H32 N4 H4 C6 H6 C7 H7 C8 H8 C9 H9 +BOND S1 CS CS HS1 CS HS2 CS HS3 +IC CS S1 N2 C3 0.0000 0.00 -60.00 0.00 0.0000 +IC S1 N2 C3 N4 0.0000 0.00 180.00 0.00 0.0000 +IC N2 C3 N4 C5 0.0000 0.00 60.00 0.00 0.0000 +IC C3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC N4 C6 *C5 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C6 C5 C10 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC N2 S1 CS HS1 0.0000 0.00 180.00 0.00 0.0000 +IC HS1 S1 *CS HS2 0.0000 0.00 120.00 0.00 0.0000 +IC HS1 S1 *CS HS3 0.0000 0.00 -120.00 0.00 0.0000 +IC CS N2 *S1 O11 0.0000 0.00 -120.00 0.00 0.0000 +IC CS N2 *S1 O12 0.0000 0.00 120.00 0.00 0.0000 +IC S1 C3 *N2 H2 0.0000 0.00 120.00 0.00 0.0000 +IC N2 N4 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000 +IC N2 N4 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *N4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C5 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 + +!New compounds by "team CGenFF", Feb 15 +RESI 2BTY 0.000 ! C4H6 2-butyne, kevo & rima +GROUP +ATOM C1 CG331 -0.19 +ATOM H11 HGA3 0.09 +ATOM H12 HGA3 0.09 +ATOM H13 HGA3 0.09 ! H11 H41 +ATOM C2 CG1T1 -0.08 ! | __ | +GROUP ! H12--C1--C2==C3--C4--H42 +ATOM C3 CG1T1 -0.08 ! | | +ATOM C4 CG331 -0.19 ! H13 H43 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND C1 C2 C2 C3 C3 C4 +BOND C1 H11 C1 H12 C1 H13 +BOND C4 H41 C4 H42 C4 H43 +!!Just a test +!DIHE H11 C2 C3 H41 +!DIHE H11 C2 C3 H42 +!DIHE H11 C2 C3 H43 +!DIHE H12 C2 C3 H41 +!DIHE H12 C2 C3 H42 +!DIHE H12 C2 C3 H43 +!DIHE H13 C2 C3 H41 +!DIHE H13 C2 C3 H42 +!DIHE H13 C2 C3 H43 +IC C1 C2 C3 C4 0.0000 179.90 0.00 179.90 0.0000 +IC C3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000 +IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000 +IC C2 C3 C4 H41 0.0000 179.90 0.00 0.00 0.0000 +IC C3 H41 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 +IC C3 H41 *C4 H43 0.0000 0.00 240.00 0.00 0.0000 + +RESI PRPY 0.000 ! C3H4 propyne, xxwy, mnoon, rima & kevo +GROUP +ATOM C1 CG331 -0.14 +ATOM H11 HGA3 0.09 ! H11 +ATOM H12 HGA3 0.09 ! | __ +ATOM H13 HGA3 0.09 ! H12--C1--C2==C3--H31 +ATOM C2 CG1T1 -0.01 ! | +ATOM C3 CG1T2 -0.41 ! H13 +ATOM H31 HGPAM1 0.29 + +BOND C1 C2 C2 C3 C3 H31 +BOND C1 H11 C1 H12 C1 H13 +IC C1 C2 C3 H31 0.0000 179.90 0.00 179.90 0.0000 +IC C3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000 +IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000 + +RESI CYPE 0.000 ! C5H8 cyclopentene abar & rima +GROUP +ATOM C1 CG2R51 -0.12 +ATOM H1 HGR51 0.12 +ATOM C2 CG2R51 -0.12 ! H2 H31 H32 +ATOM H2 HGR51 0.12 ! \ \ / +ATOM C3 CG3C52 -0.18 ! C2---C3 H41 +ATOM H31 HGA2 0.09 ! || \ / +ATOM H32 HGA2 0.09 ! || C4 +ATOM C4 CG3C52 -0.18 ! || / \ +ATOM H41 HGA2 0.09 ! C1---C5 H42 +ATOM H42 HGA2 0.09 ! / / \ +ATOM C5 CG3C52 -0.18 ! H1 H51 H52 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND C1 C2 C1 C5 C1 H1 C2 C3 C2 H2 +BOND C3 C4 C3 H31 C3 H32 +BOND C4 C5 C4 H41 C4 H42 C5 H51 C5 H52 +IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 +IC C5 C2 *C1 H1 0.0000 0.00 180.0 0.00 0.0000 +IC C1 C3 *C2 H2 0.0000 0.00 180.0 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.0 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.0 0.00 0.0000 +IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 +IC C4 C1 *C5 H52 0.0000 0.00 -120.0 0.00 0.0000 + +RESI 13BPO 0.00 ! C8H8N2 1,3-bipyrrole, lf +GROUP +ATOM N1 NG2R57 -0.35 +ATOM C2 CG2R51 -0.04 +ATOM H2 HGR52 0.14 +ATOM C3 CG2R51 -0.25 +ATOM H3 HGR51 0.15 +ATOM C4 CG2R51 -0.25 ! H4 H5 H9 H10 +ATOM H4 HGR51 0.15 ! \ / \ / +ATOM C5 CG2R51 -0.04 ! C4==C5 C9==C10 +ATOM H5 HGR52 0.14 ! | \ / | +ATOM N6 NG2R51 -0.35 ! | N1--C8 | +ATOM H6 HGP1 0.35 ! | / \ | +ATOM C7 CG2R51 -0.04 ! C3==C2 C7--N6 +ATOM H7 HGR52 0.14 ! / \ / \ +ATOM C8 CG2R57 0.25 ! H3 H2 H7 H6 +ATOM C9 CG2R51 -0.25 +ATOM H9 HGR51 0.15 +ATOM C10 CG2R51 -0.04 +ATOM H10 HGR52 0.14 + +BOND N1 C5 N1 C2 N1 C8 C2 C3 C2 H2 +BOND C3 C4 C3 H3 C4 C5 C4 H4 C5 H5 +BOND N6 C10 N6 C7 N6 H6 C7 C8 C7 H7 +BOND C8 C9 C9 C10 C9 H9 C10 H10 +IC N1 C8 C7 N6 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C8 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C8 C2 *N1 C5 0.0000 0.00 180.00 0.00 0.0000 +IC C8 N1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C8 N1 C5 C4 0.0000 0.00 180.00 0.00 0.0000 +IC C8 N6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C10 *N6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C8 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 + +RESI 11BPO 0.00 ! C8H8N2 1,1-bipyrrole, lf +GROUP +ATOM C2 CG2R51 -0.04 +ATOM H2 HGR52 0.14 +ATOM N1 NG2R57 0.00 +ATOM C5 CG2R51 -0.04 +ATOM H5 HGR52 0.14 +ATOM C4 CG2R51 -0.25 ! H4 H5 H7 H8 +ATOM H4 HGR51 0.15 ! \ / \ / +ATOM C3 CG2R51 -0.25 ! C4==C5 C7==C8 +ATOM H3 HGR51 0.15 ! | \ / | +ATOM C8 CG2R51 -0.25 ! | N1--N6 | +ATOM H8 HGR51 0.15 ! | / \ | +ATOM C7 CG2R51 -0.04 ! C3==C2 C10==C9 +ATOM H7 HGR52 0.14 ! / \ / \ +ATOM N6 NG2R57 0.00 ! H3 H2 H10 H9 +ATOM C10 CG2R51 -0.04 +ATOM H10 HGR52 0.14 +ATOM C9 CG2R51 -0.25 +ATOM H9 HGR51 0.15 + +BOND C2 H2 C2 N1 C2 C3 N1 C5 N1 N6 +BOND C5 H5 C5 C4 C4 H4 C4 C3 C3 H3 +BOND C8 H8 C8 C7 C8 C9 C7 H7 +BOND C7 N6 N6 C10 C10 H10 C10 C9 C9 H9 +IC N1 N6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C7 *N6 C10 0.0000 0.00 180.00 0.00 0.0000 +IC N1 N6 C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C7 N6 N1 C2 0.0000 0.00 0.00 0.00 0.0000 +IC N6 C2 *N1 C5 0.0000 0.00 180.00 0.00 0.0000 +IC N6 N1 C5 C4 0.0000 0.00 180.00 0.00 0.0000 +IC N6 N1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 + +RESI 33BPO 0.00 ! C8H8N2 3,3-bipyrrole, lf +GROUP +ATOM C5 CG2R51 -0.04 +ATOM H5 HGR52 0.14 +ATOM C4 CG2R57 -0.10 +ATOM C3 CG2R51 -0.25 +ATOM H3 HGR51 0.15 +ATOM C2 CG2R51 -0.04 ! H2 H3 H9 H10 +ATOM H2 HGR52 0.14 ! \ / \ / +ATOM N1 NG2R51 -0.35 ! C2==C3 C9==C10 +ATOM H1 HGP1 0.35 ! | \ / | +ATOM C10 CG2R51 -0.04 ! | C4--C8 | +ATOM H10 HGR52 0.14 ! | // \\ | +ATOM C9 CG2R51 -0.25 ! N1--C5 C7--N6 +ATOM H9 HGR51 0.15 ! / \ / \ +ATOM C8 CG2R57 -0.10 ! H1 H5 H7 H6 +ATOM C7 CG2R51 -0.04 +ATOM H7 HGR52 0.14 +ATOM N6 NG2R51 -0.35 +ATOM H6 HGP1 0.35 + +BOND C5 H5 C5 C4 C5 N1 C4 C3 C4 C8 +BOND C3 H3 C3 C2 C2 H2 C2 N1 N1 H1 +BOND C10 H10 C10 C9 C10 N6 C9 H9 +BOND C9 C8 C8 C7 C7 H7 C7 N6 N6 H6 +IC C4 C8 C7 N6 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C8 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C8 C5 *C4 C3 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C4 C3 C2 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C4 C5 N1 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C10 *N6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 + +RESI TRZ2 0.00 ! C2H3N3 2H-1,2,3-triazole, lf +GROUP ! H4 +ATOM C4 CG2R52 0.06 ! \ +ATOM H4 HGR52 0.16 ! C4==N3 +ATOM C5 CG2R52 0.06 ! | \ +ATOM H5 HGR52 0.16 ! | N2--H2 +ATOM N1 NG2R50 -0.55 ! | / +ATOM N2 NG2R51 0.39 ! C5==N1 +ATOM H2 HGP1 0.27 ! / +ATOM N3 NG2R50 -0.55 ! H5 + +BOND C4 H4 C4 C5 C4 N3 C5 H5 +BOND C5 N1 N1 N2 N2 H2 N2 N3 +IC N1 N2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC N2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC N1 N3 *N2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 N1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 + +RESI 22BPY 0.000 ! C10H8N2 2,2'-bipyridine, kevo +GROUP +ATOM N1 NG2R60 -0.600 +ATOM C2 CG2R67 0.300 ! H5 +ATOM C3 CG2R61 -0.115 ! | +ATOM H3 HGR61 0.115 ! C5 +ATOM C4 CG2R61 -0.115 ! // \ +ATOM H4 HGR61 0.115 ! H6--C6 C4--H4 +ATOM C5 CG2R61 -0.115 ! | || +ATOM H5 HGR61 0.115 ! N1 C3--H3 +ATOM C6 CG2R61 0.180 ! \\ / +ATOM H6 HGR62 0.120 ! C2 +GROUP ! | +ATOM N7 NG2R60 -0.600 ! C8 +ATOM C8 CG2R67 0.300 ! // \ +ATOM C9 CG2R61 -0.115 ! H9--C9 N7 +ATOM H9 HGR61 0.115 ! | || +ATOM C10 CG2R61 -0.115 ! H10-C10 C12-H12 +ATOM H10 HGR61 0.115 ! \\ / +ATOM C11 CG2R61 -0.115 ! C11 +ATOM H11 HGR61 0.115 ! | +ATOM C12 CG2R61 0.180 ! H11 +ATOM H12 HGR62 0.120 + +BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 +BOND C6 N1 C3 H3 C4 H4 C5 H5 C6 H6 +BOND C2 C8 +BOND N7 C8 C8 C9 C9 C10 C10 C11 C11 C12 +BOND C12 N7 C9 H9 C10 H10 C11 H11 C12 H12 +!Special! Use IC SEED C2 C8 N7 for cleaner dipoles for asymmetric conformations! +IC C8 N1 *C2 C3 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C2 N1 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC N1 C2 C8 N7 0.0000 0.00 175.00 0.00 0.0000 ! deliberate distortion +IC C2 N7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000 ! use in reverse order as IC SEED +IC N7 C8 C9 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C9 C8 N7 C12 0.0000 0.00 0.00 0.00 0.0000 +IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 +IC C11 N7 *C12 H12 0.0000 0.00 180.00 0.00 0.0000 + +RESI ETRZ 0.000 ! C4H7N3 1-ethyl-1,2,3-trizaole, kevo +GROUP +ATOM N1 NG2R51 0.28 +ATOM N2 NG2R50 -0.37 +ATOM N3 NG2R50 -0.41 +ATOM C4 CG2R51 0.25 ! H4 H5 H71 H72 +ATOM H4 HGR52 0.11 ! \ ___ / | / +ATOM C5 CG2R51 -0.35 ! C4---C5 C7--H73 +ATOM H5 HGR52 0.20 ! | \ / +ATOM C6 CG321 0.11 ! | N1---C6 +ATOM H61 HGA2 0.09 ! |___ / | \ +ATOM H62 HGA2 0.09 ! N3---N2 H61 H62 +GROUP +ATOM C7 CG331 -0.27 +ATOM H71 HGA3 0.09 +ATOM H72 HGA3 0.09 +ATOM H73 HGA3 0.09 + +BOND N1 C5 N1 N2 N1 C6 N2 N3 N3 C4 +BOND C4 C5 C4 H4 C5 H5 C6 C7 C6 H61 +BOND C6 H62 C7 H71 C7 H72 C7 H73 +IC N1 N2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC N3 N2 N1 C5 0.0000 0.00 0.00 0.00 0.0000 +IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C4 N1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N2 *N1 C6 0.0000 0.00 180.00 0.00 0.0000 +IC N2 N1 C6 C7 0.0000 0.00 90.00 0.00 0.0000 ! rotatable bond +IC N1 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 +IC N1 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 +IC N1 C6 C7 H73 0.0000 0.00 180.00 0.00 0.0000 +IC C6 H73 *C7 H71 0.0000 0.00 120.00 0.00 0.0000 +IC C6 H73 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000 + +RESI YTHY 0.00 ! C8H6N2O2 2,4(1H,3H)-quinazolinedione (CAS # 86-96-4), isg +GROUP +ATOM C1 CG2R61 -0.115 +ATOM C2 CG2R61 -0.115 +ATOM C3 CG2R61 -0.115 +ATOM C4 CG2R62 0.340 +ATOM C5 CG2R62 -0.070 ! H6 O8 +ATOM C6 CG2R61 -0.115 ! | || +ATOM H6 HGR61 0.115 ! C6 C8 H9 +ATOM C8 CG2R63 0.510 ! // \ / \ / +ATOM N9 NG2R61 -0.570 ! H1--C1 C5 N9 +ATOM C10 CG2R63 0.450 ! | || | +ATOM N11 NG2R61 -0.490 ! H2--C2 C4 C10 +ATOM H11 HGP1 0.360 ! \\ / \ / \\ +ATOM O10 OG2D4 -0.450 ! C3 N11 O10 +ATOM H9 HGP1 0.390 ! | | +ATOM O8 OG2D4 -0.470 ! H3 H11 +ATOM H3 HGR61 0.115 +ATOM H2 HGR61 0.115 +ATOM H1 HGR61 0.115 + +BOND C1 C2 C1 H1 C2 C3 C2 H2 C3 C4 C3 H3 +BOND C4 C5 C5 C6 C5 C8 C6 C1 C6 H6 C8 N9 +BOND C8 O8 N9 C10 N9 H9 C10 N11 C10 O10 N11 C4 N11 H11 +IMPR C8 C5 N9 O8 +IMPR C10 N9 N11 O10 +IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C4 N11 C10 0.0000 0.00 -1.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 + +RESI RIN 0.000 ! C9H6O2 coumarin (CAS # 91-64-5), isg +GROUP +ATOM C7 CG2R61 -0.115 +ATOM C6 CG2R61 -0.115 +ATOM C5 CG2R62 -0.010 +ATOM C10 CG2R62 0.400 ! H6 H4 +ATOM C9 CG2R61 -0.115 ! | | +ATOM C8 CG2R61 -0.115 ! C6 C4 H3 +ATOM H4 HGR62 0.230 ! // \ / \\ / +ATOM H7 HGR61 0.115 ! H7--C7 C5 C3 +ATOM H6 HGR61 0.115 ! | || | +ATOM C4 CG2R62 -0.230 ! H8--C8 C10 C2 +ATOM H9 HGR61 0.115 ! \\ / \ / \\ +ATOM H8 HGR61 0.115 ! C9 O1 O2 +ATOM C3 CG2R62 -0.260 ! | +ATOM H3 HGR62 0.200 ! H9 +ATOM O1 OG3R60 -0.360 +ATOM C2 CG2R63 0.490 +ATOM O2 OG2D4 -0.460 + +BOND C7 C6 C7 C8 C7 H7 C6 C5 C6 H6 C5 C10 C5 C4 +BOND C10 C9 C10 O1 C9 C8 C9 H9 C8 H8 H4 C4 C4 C3 +BOND C3 H3 C3 C2 O1 C2 C2 O2 +IMPR C2 C3 O2 O1 +IC C5 C10 O1 C2 0.0000 0.00 -1.00 0.00 0.0000 +IC O1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 +IC O1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 +IC O1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 +IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 + +RESI YTS2 0.00 ! C8H6N2S2 2,4(1H,3H)-quinazolinedithione (CAS # 5993-69-1), isg +GROUP +ATOM C1 CG2R61 -0.115 +ATOM C2 CG2R61 -0.115 +ATOM C3 CG2R61 -0.115 +ATOM C4 CG2R61 0.490 +ATOM C5 CG2R61 0.120 ! H6 S8 +ATOM C6 CG2R61 -0.115 ! | || +ATOM H1 HGR61 0.115 ! C6 C8 H9 +ATOM H2 HGR61 0.115 ! // \ / \ / +ATOM H3 HGR61 0.115 ! H1--C1 C5 N9 +ATOM H6 HGR61 0.115 ! | || | +ATOM C8 CG2R63 0.100 ! H2--C2 C4 C10 +ATOM S8 SG2D1 -0.240 ! \\ / \ / \\ +ATOM N9 NG2R61 -0.600 ! C3 N11 S10 +ATOM H9 HGP1 0.420 ! | | +ATOM C10 CG2R63 0.140 ! H3 H11 +ATOM S10 SG2D1 -0.240 +ATOM N11 NG2R61 -0.600 +ATOM H11 HGP1 0.410 + +BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 H1 C1 H2 C2 +BOND H3 C3 H6 C6 C5 C8 C8 S8 C8 N9 N9 H9 N9 C10 +BOND C10 S10 C10 N11 N11 H11 N11 C4 C6 C1 +IMPR C8 C5 N9 S8 +IMPR C10 N9 N11 S10 +IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N9 *C8 S8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N9 N11 *C10 S10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 + +RESI YT4S 0.00 ! C8H6N2OS 2,3-dihydro-2-thioxo-4(1H)-quinazolinone (CAS # 13906-09-7), isg +GROUP +ATOM C1 CG2R61 -0.115 +ATOM C2 CG2R61 -0.115 +ATOM C3 CG2R61 -0.115 +ATOM C4 CG2R62 0.360 +ATOM C5 CG2R62 -0.050 ! H6 O8 +ATOM C6 CG2R61 -0.115 ! | || +ATOM H1 HGR61 0.115 ! C6 C8 H9 +ATOM H2 HGR61 0.115 ! // \ / \ / +ATOM H3 HGR61 0.115 ! H1--C1 C5 N9 +ATOM H6 HGR61 0.115 ! | || | +ATOM C8 CG2R63 0.500 ! H2--C2 C4 C10 +ATOM O8 OG2D4 -0.460 ! \\ / \ / \\ +ATOM N9 NG2R61 -0.410 ! C3 N11 S10 +ATOM H9 HGP1 0.370 ! | | +ATOM C10 CG2R63 -0.100 ! H3 H11 +ATOM S10 SG2D1 -0.240 +ATOM N11 NG2R61 -0.290 +ATOM H11 HGP1 0.320 + +BOND C1 C2 C1 H1 C1 C6 C2 C3 C2 H2 C3 C4 C3 H3 C4 C5 +BOND C4 N11 C5 C8 C5 C6 C6 H6 N11 H11 N11 C10 C10 S10 C10 N9 +BOND N9 H9 N9 C8 C8 O8 +IMPR C8 C5 N9 O8 +IMPR C10 N11 N9 S10 +IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N9 N11 *C10 S10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 + +RESI YT2S 0.00 ! C8H6N2OS 3,4-dihydro-4-thioxo-2(1H)-quinazolinone (CAS # 17796-47-3) isg +GROUP +ATOM C1 CG2R61 -0.115 +ATOM C2 CG2R61 -0.115 +ATOM C3 CG2R61 -0.115 +ATOM C4 CG2R62 0.340 +ATOM C5 CG2R62 -0.040 ! H6 S8 +ATOM C6 CG2R61 -0.115 ! | || +ATOM C8 CG2R63 0.110 ! C6 C8 H9 +ATOM S8 SG2D1 -0.280 ! // \ / \ / +ATOM N9 NG2R61 -0.310 ! H1--C1 C5 N9 +ATOM H9 HGP1 0.310 ! | || | +ATOM C10 CG2R63 0.440 ! H2--C2 C4 C10 +ATOM O10 OG2D4 -0.450 ! \\ / \ / \\ +ATOM N11 NG2R61 -0.490 ! C3 N11 O10 +ATOM H11 HGP1 0.370 ! | | +ATOM H1 HGR61 0.115 ! H3 H11 +ATOM H2 HGR61 0.115 +ATOM H3 HGR61 0.115 +ATOM H6 HGR61 0.115 + +BOND C1 C6 C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 +BOND C4 C5 C4 N11 C5 C6 C6 H6 C5 C8 C8 S8 C8 N9 +BOND N9 H9 N9 C10 C10 O10 C10 N11 N11 H11 +IMPR C8 C5 N9 S8 +IMPR C10 N9 N11 O10 +IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N9 *C8 S8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 + +RESI TC243C 0.00 ! C8H6N2O 4(3H)-quinazolinone (CAS # 491-36-1), isg +GROUP +ATOM H10 HGR62 0.150 +ATOM H3 HGR61 0.115 +ATOM H2 HGR61 0.115 +ATOM H1 HGR61 0.115 ! H6 O8 +ATOM H6 HGR61 0.115 ! | || +ATOM H9 HGP1 0.350 ! C6 C8 H9 +ATOM C10 CG2R64 0.440 ! // \ / \ / +ATOM N11 NG2R62 -0.770 ! H1--C1 C5 N9 +ATOM C4 CG2R62 0.340 ! | || | +ATOM C3 CG2R61 -0.115 ! H2--C2 C4 C10 +ATOM C2 CG2R61 -0.115 ! \\ / \ // \ +ATOM C1 CG2R61 -0.115 ! C3 N11 H10 +ATOM C6 CG2R61 -0.115 ! | +ATOM C5 CG2R62 0.190 ! H3 +ATOM C8 CG2R63 0.090 +ATOM O8 OG2D4 -0.400 +ATOM N9 NG2R61 -0.390 + +BOND C10 H10 C10 N11 C10 N9 N11 C4 C4 C3 C4 C5 C3 H3 +BOND C3 C2 C2 H2 C2 C1 C1 H1 C1 C6 C6 H6 C6 C5 +BOND C5 C8 C8 O8 C8 N9 N9 H9 +IMPR C8 C5 N9 O8 +IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 +IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC N9 N11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 + +RESI 4PYO 0.00 ! C5H5NO 4(1H)-pyridinone (CAS # 108-96-3), isg +GROUP +ATOM O1 OG2D4 -0.57 +ATOM C1 CG2R63 0.46 +ATOM C21 CG2R62 -0.38 ! H22 H32 +ATOM C31 CG2R62 -0.07 ! | | +ATOM N1 NG2R61 -0.11 ! C22==C32 +ATOM C32 CG2R62 -0.07 ! / \ +ATOM C22 CG2R62 -0.38 ! O1==C1 N1--H1 +ATOM H21 HGR62 0.22 ! \ / +ATOM H22 HGR62 0.22 ! C21==C31 +ATOM H32 HGR62 0.20 ! | | +ATOM H31 HGR62 0.20 ! H21 H31 +ATOM H1 HGP1 0.28 + +BOND O1 C1 C1 C21 C21 H21 C21 C31 C31 H31 C31 N1 N1 H1 +BOND N1 C32 C32 H32 C32 C22 C22 H22 C22 C1 +IMPR C1 C21 C22 O1 +IC C1 C22 C32 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C22 C32 N1 C31 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C32 N1 C31 C21 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C22 C21 *C1 O1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C32 C1 *C22 H22 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C31 C1 *C21 H21 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C22 *C32 H32 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C21 *C31 H31 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C32 C31 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case + +RESI 1PH4PO 0.00 ! C11H9NO 1-phenyl-4(1H)-pyridinone (CAS # 39076-91-0), isg +GROUP +ATOM O4 OG2D4 -0.570 +ATOM C4 CG2R63 0.460 +ATOM C3 CG2R62 -0.380 +ATOM C2 CG2R62 -0.070 +ATOM N1 NG2R67 -0.110 +ATOM C6 CG2R62 -0.070 +ATOM C5 CG2R62 -0.380 +ATOM H3 HGR62 0.220 ! H5 H6 H8 H9 +ATOM H5 HGR62 0.220 ! | | | | +ATOM H6 HGR62 0.200 ! C5==C6 C8==C9 +ATOM H2 HGR62 0.200 ! / \ / \ +ATOM C7 CG2R67 0.280 ! O4==C4 N1--C7 C10--H10 +ATOM C8 CG2R61 -0.115 ! \ / \\ // +ATOM C9 CG2R61 -0.115 ! C3==C2 C12--C11 +ATOM C10 CG2R61 -0.115 ! | | | | +ATOM C11 CG2R61 -0.115 ! H3 H2 H12 H11 +ATOM C12 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM H9 HGR61 0.115 +ATOM H10 HGR61 0.115 +ATOM H11 HGR61 0.115 +ATOM H12 HGR61 0.115 + +BOND O4 C4 C4 C3 C4 C5 C3 C2 C3 H3 C5 H5 C2 N1 C2 H2 C5 C6 +BOND C6 H6 C6 N1 N1 C7 C7 C8 C7 C12 C12 C11 C12 H12 C8 C9 C8 H8 +BOND C11 C10 C11 H11 C9 C10 C9 H9 C10 H10 +IMPR C4 C3 C5 O4 +IC C4 C5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C5 C3 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C3 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI 21QU 0.00 ! C9H7NO 2(1H)-quinolinone (CAS # 59-31-4), isg +GROUP +ATOM C1 CG2R61 -0.115 +ATOM C2 CG2R61 -0.115 +ATOM C3 CG2R61 -0.115 +ATOM C4 CG2R62 0.280 +ATOM C5 CG2R62 -0.090 ! H6 H8 +ATOM C6 CG2R61 -0.115 ! | | +ATOM H11 HGP1 0.300 ! C6 C8 H9 +ATOM C8 CG2R62 -0.200 ! // \ / \\ / +ATOM C9 CG2R62 -0.180 ! H1--C1 C5 C9 +ATOM C10 CG2R63 0.240 ! | || | +ATOM N11 NG2R61 -0.260 ! H2--C2 C4 C10 +ATOM H6 HGR61 0.115 ! \\ / \ / \\ +ATOM H1 HGR61 0.115 ! C3 N11 O10 +ATOM H2 HGR61 0.115 ! | | +ATOM H3 HGR61 0.115 ! H3 H11 +ATOM H8 HGR62 0.220 +ATOM H9 HGR62 0.180 +ATOM O10 OG2D4 -0.490 + +BOND O10 C10 N11 C10 N11 H11 N11 C4 C10 C9 H3 C3 H2 C2 C4 C3 +BOND C4 C5 C3 C2 C2 C1 H9 C9 C9 C8 C1 H1 C1 C6 C5 C8 +BOND C5 C6 C8 H8 C6 H6 +IMPR C10 C9 N11 O10 +IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C5 *C4 N11 0.0000 0.00 179.00 0.00 0.0000 +IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 +IC C4 C5 C8 C9 0.0000 0.00 0.00 0.00 0.0000 +IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 +IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 +IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 +IC C5 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 +IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 +IC C9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000 +IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 + +RESI 1PH2PO 0.00 ! C11H9NO 1-phenyl-2(1H)-pyridinone (CAS # 13131-02-7), isg +GROUP +ATOM N1 NG2R67 -0.130 +ATOM C2 CG2R63 0.160 +ATOM O2 OG2D4 -0.480 +ATOM C3 CG2R62 -0.260 +ATOM H3 HGR62 0.220 +ATOM C4 CG2R62 -0.220 +ATOM H4 HGR62 0.220 +ATOM C5 CG2R62 -0.220 ! H3 O2 H8 H9 +ATOM H5 HGR62 0.150 ! | || | | +ATOM C6 CG2R62 0.150 ! C3--C2 C8==C9 +ATOM H6 HGR62 0.130 ! // \ / \ +ATOM C7 CG2R67 0.280 ! H4--C4 N1--C7 C10--H10 +ATOM C8 CG2R61 -0.115 ! \ / \\ // +ATOM C9 CG2R61 -0.115 ! C5==C6 C12--C11 +ATOM C10 CG2R61 -0.115 ! | | | | +ATOM C11 CG2R61 -0.115 ! H5 H6 H12 H11 +ATOM C12 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM H9 HGR61 0.115 +ATOM H10 HGR61 0.115 +ATOM H11 HGR61 0.115 +ATOM H12 HGR61 0.115 + +BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 +BOND C5 C6 C6 H6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 +BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 +IMPR C2 C3 N1 O2 +IC C4 C5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI 3PHURA 0.00 ! C10H8N2O2 3-phenyl-2,4(1H,3H)-pyrimidinedione (CAS # 4260-40-6), isg +GROUP +ATOM N1 NG2R67 -0.530 +ATOM C2 CG2R63 0.400 +ATOM O2 OG2D4 -0.460 +ATOM C3 CG2R62 -0.200 +ATOM H3 HGR62 0.150 +ATOM C4 CG2R62 0.110 +ATOM H4 HGR62 0.180 +ATOM N5 NG2R61 -0.370 ! H3 O2 H8 H9 +ATOM H5 HGP1 0.350 ! | || | | +ATOM C6 CG2R63 0.440 ! C3--C2 C8==C9 +ATOM O6 OG2D4 -0.450 ! // \ / \ +ATOM C7 CG2R67 0.380 ! H4--C4 N1--C7 C10--H10 +ATOM C8 CG2R61 -0.115 ! \ / \\ // +ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11 +ATOM C10 CG2R61 -0.115 ! | || | | +ATOM C11 CG2R61 -0.115 ! H5 O6 H12 H11 +ATOM C12 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM H9 HGR61 0.115 +ATOM H10 HGR61 0.115 +ATOM H11 HGR61 0.115 +ATOM H12 HGR61 0.115 + +BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 +BOND N5 C6 C6 O6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 +BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 +IMPR C2 C3 N1 O2 +IMPR C6 N5 N1 O6 +IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N5 *C6 O6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI URA2S 0.00 ! C4H4N2OS 2,3-dihydro-2-thioxo-4(1H)pyrimidinone (CAS # 141-90-2), isg +GROUP +ATOM C2 CG2R63 -0.04 +ATOM C4 CG2R63 0.52 ! O4 +ATOM C5 CG2R62 -0.24 ! || +ATOM C6 CG2R62 0.08 ! C4 H3 +ATOM H1 HGP1 0.33 ! / \ / +ATOM H3 HGP1 0.37 ! H5--C5 N3 +ATOM H5 HGR62 0.17 ! || | +ATOM H6 HGR62 0.20 ! H6--C6 C2 +ATOM O4 OG2D4 -0.49 ! \ / \\ +ATOM S2 SG2D1 -0.30 ! N1 S2 +ATOM N1 NG2R61 -0.22 ! | +ATOM N3 NG2R61 -0.38 ! H1 + +BOND C2 S2 C2 N1 C2 N3 C4 C5 C4 O4 C4 N3 +BOND C5 C6 C5 H5 C6 H6 C6 N1 H1 N1 H3 N3 +IMPR C2 N1 N3 S2 +IMPR C4 C5 N3 O4 +IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C5 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case + +RESI 3PH2SR 0.00 ! C10H8N2OS 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone (CAS # 53632-80-7), isg +GROUP +ATOM N1 NG2R67 -0.380 +ATOM C2 CG2R63 0.520 +ATOM O2 OG2D4 -0.490 +ATOM C3 CG2R62 -0.240 +ATOM H3 HGR62 0.170 +ATOM C4 CG2R62 0.080 +ATOM H4 HGR62 0.200 +ATOM N5 NG2R61 -0.220 ! H3 O2 H8 H9 +ATOM H5 HGP1 0.330 ! | || | | +ATOM C6 CG2R63 -0.040 ! C3--C2 C8==C9 +ATOM S6 SG2D1 -0.300 ! // \ / \ +ATOM C7 CG2R67 0.370 ! H4--C4 N1--C7 C10--H10 +ATOM C8 CG2R61 -0.115 ! \ / \\ // +ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11 +ATOM C10 CG2R61 -0.115 ! | || | | +ATOM C11 CG2R61 -0.115 ! H5 S6 H12 H11 +ATOM C12 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM H9 HGR61 0.115 +ATOM H10 HGR61 0.115 +ATOM H11 HGR61 0.115 +ATOM H12 HGR61 0.115 + +BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 +BOND N5 C6 C6 S6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 +BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 +IMPR C2 C3 N1 O2 +IMPR C6 N5 N1 S6 +IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N5 *C6 S6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI URA4S 0.00 ! C4H4N2OS 3,4-dihydro-4-thioxo-2(1H)-pyrimidinone (CAS # 591-28-6), isg +GROUP +ATOM C2 CG2R63 0.41 +ATOM C4 CG2R63 0.11 ! S4 +ATOM C5 CG2R62 -0.31 ! || +ATOM C6 CG2R62 0.04 ! C4 H3 +ATOM H1 HGP1 0.35 ! / \ / +ATOM H3 HGP1 0.34 ! H5--C5 N3 +ATOM H5 HGR62 0.20 ! || | +ATOM H6 HGR62 0.23 ! H6--C6 C2 +ATOM S4 SG2D1 -0.28 ! \ / \\ +ATOM O2 OG2D4 -0.44 ! N1 O2 +ATOM N1 NG2R61 -0.30 ! | +ATOM N3 NG2R61 -0.35 ! H1 + +BOND C2 O2 C2 N1 C2 N3 C4 C5 C4 S4 C4 N3 C5 C6 +BOND C5 H5 C6 H6 C6 N1 H1 N1 H3 N3 +IMPR C2 N1 N3 O2 +IMPR C4 C5 N3 S4 +IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C5 *C4 S4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case + +RESI 3PH4SR 0.00 ! C10H8N2OS 2,3-dihydro-3-phenyl-2-oxo-4(1H)pyrimidinethione, isg +GROUP +ATOM N1 NG2R67 -0.350 +ATOM C2 CG2R63 0.110 +ATOM S2 SG2D1 -0.280 +ATOM C3 CG2R62 -0.310 +ATOM H3 HGR62 0.200 +ATOM C4 CG2R62 0.040 +ATOM H4 HGR62 0.230 +ATOM N5 NG2R61 -0.300 ! H3 S2 H8 H9 +ATOM H5 HGP1 0.350 ! | || | | +ATOM C6 CG2R63 0.410 ! C3--C2 C8==C9 +ATOM O6 OG2D4 -0.440 ! // \ / \ +ATOM C7 CG2R67 0.340 ! H4--C4 N1--C7 C10--H10 +ATOM C8 CG2R61 -0.115 ! \ / \\ // +ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11 +ATOM C10 CG2R61 -0.115 ! | || | | +ATOM C11 CG2R61 -0.115 ! H5 O6 H12 H11 +ATOM C12 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM H9 HGR61 0.115 +ATOM H10 HGR61 0.115 +ATOM H11 HGR61 0.115 +ATOM H12 HGR61 0.115 + +BOND C2 N1 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 +BOND N5 C6 C6 O6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 +BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 +IMPR C2 C3 N1 S2 +IMPR C6 N5 N1 O6 +IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N5 *C6 O6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI URA24S 0.00 ! C4H4N2S2 2,4(1H,3H)-pyrimidinedithione (CAS # 2001-93-6), isg +GROUP +ATOM N1 NG2R61 -0.12 +ATOM C2 CG2R63 -0.13 ! S4 +ATOM N3 NG2R61 -0.17 ! || +ATOM C4 CG2R63 0.04 ! C4 H3 +ATOM C5 CG2R61 -0.17 ! / \ / +ATOM C6 CG2R61 -0.06 ! H5--C5 N3 +ATOM H1 HGP1 0.33 ! || | +ATOM H3 HGP1 0.32 ! H6--C6 C2 +ATOM H5 HGR62 0.19 ! \ / \\ +ATOM H6 HGR62 0.26 ! N1 S2 +ATOM S4 SG2D1 -0.26 ! | +ATOM S2 SG2D1 -0.23 ! H1 + +BOND N1 H1 N1 C2 N1 C6 C2 S2 C2 N3 N3 H3 N3 C4 +BOND C4 S4 C4 C5 C5 H5 C5 C6 C6 H6 +IMPR C2 N1 N3 S2 +IMPR C4 C5 N3 S4 +IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C5 *C4 S4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case + +RESI 3PH24S 0.00 ! C10H8N2S2 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione, isg +GROUP +ATOM N1 NG2R67 -0.170 +ATOM C2 CG2R63 0.040 +ATOM S2 SG2D1 -0.260 +ATOM C3 CG2R61 -0.170 +ATOM H3 HGR62 0.190 +ATOM C4 CG2R61 -0.060 +ATOM H4 HGR62 0.260 +ATOM N5 NG2R61 -0.120 ! H3 S2 H8 H9 +ATOM H5 HGP1 0.330 ! | || | | +ATOM C6 CG2R63 -0.130 ! C3--C2 C8==C9 +ATOM S6 SG2D1 -0.230 ! // \ / \ +ATOM C7 CG2R67 0.320 ! H4--C4 N1--C7 C10--H10 +ATOM C8 CG2R61 -0.115 ! \ / \\ // +ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11 +ATOM C10 CG2R61 -0.115 ! | || | | +ATOM C11 CG2R61 -0.115 ! H5 S6 H12 H11 +ATOM C12 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM H9 HGR61 0.115 +ATOM H10 HGR61 0.115 +ATOM H11 HGR61 0.115 +ATOM H12 HGR61 0.115 + +BOND C2 N1 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 +BOND N5 C6 C6 S6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 +BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 +IMPR C2 C3 N1 S2 +IMPR C6 N5 N1 S6 +IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N5 *C6 S6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI 43HPY 0.00 ! C4H4N2O 4(3H)-pyrimidinone (CAS # 4562-27-0), isg +GROUP +ATOM C6 CG2R62 -0.21 +ATOM C5 CG2R62 0.35 ! O1 +ATOM N4 NG2R62 -0.76 ! || +ATOM C3 CG2R64 0.42 ! C1 H2 +ATOM N2 NG2R61 -0.30 ! / \ / +ATOM H2 HGP1 0.33 ! H6--C6 N2 +ATOM C1 CG2R63 0.21 ! || | +ATOM O1 OG2D4 -0.46 ! H5--C5 C3 +ATOM H6 HGR62 0.15 ! \ // \ +ATOM H5 HGR62 0.11 ! N4 H3 +ATOM H3 HGR62 0.16 + +BOND C6 C1 C6 C5 C6 H6 C5 N4 C5 H5 +BOND N4 C3 C3 N2 C3 H3 N2 H2 N2 C1 C1 O1 +IMPR C1 C6 N2 O1 +IC C1 N2 C3 N4 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N2 C3 N4 C5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C3 N4 C5 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N2 C6 *C1 O1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C3 C1 *N2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N4 N2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N4 C6 *C5 H5 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case + +RESI 43PPY 0.00 ! C10H8N2O 3-phenyl-4(3H)-pyrimidinone (CAS # 52090-51-4), isg +GROUP +ATOM N1 NG2R67 -0.300 +ATOM C2 CG2R63 0.210 +ATOM O2 OG2D4 -0.460 +ATOM C3 CG2R62 -0.210 +ATOM H3 HGR62 0.150 +ATOM C4 CG2R62 0.350 +ATOM H4 HGR62 0.110 ! H3 O2 H8 H9 +ATOM N5 NG2R62 -0.760 ! \ // \ / +ATOM C6 CG2R64 0.420 ! C3--C2 C8--C9 +ATOM H6 HGR62 0.160 ! // \ // \\ +ATOM C7 CG2R67 0.330 ! H4--C4 N1--C7 C10--H10 +ATOM C8 CG2R61 -0.115 ! \ / \ / +ATOM C9 CG2R61 -0.115 ! N5==C6 C12==C11 +ATOM C10 CG2R61 -0.115 ! \ / \ +ATOM C11 CG2R61 -0.115 ! H6 H12 H11 +ATOM C12 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM H9 HGR61 0.115 +ATOM H10 HGR61 0.115 +ATOM H11 HGR61 0.115 +ATOM H12 HGR61 0.115 + +BOND N1 C7 N1 C2 N1 C6 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 +BOND C4 N5 N5 C6 C6 H6 C7 C8 C8 H8 C8 C9 C9 H9 +BOND C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 C12 C7 +IMPR C2 C3 N1 O2 +IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI 43HSPY 0.00 ! C4H4N2S 4(3H)-pyrimidinethione (CAS # 1450-86-8), isg +GROUP +ATOM C6 CG2R61 -0.03 +ATOM C5 CG2R61 0.21 ! S1 +ATOM N4 NG2R62 -0.73 ! || +ATOM C3 CG2R64 0.59 ! C1 H2 +ATOM N2 NG2R61 -0.24 ! / \ / +ATOM H2 HGP1 0.32 ! H6--C6 N2 +ATOM C1 CG2R63 -0.37 ! || | +ATOM S1 SG2D1 -0.21 ! H5--C5 C3 +ATOM H6 HGR62 0.16 ! \ // \ +ATOM H5 HGR62 0.17 ! N4 H3 +ATOM H3 HGR62 0.13 + +BOND C1 S1 C1 N2 C1 C6 N2 H2 N2 C3 +BOND C3 H3 C3 N4 N4 C5 C5 H5 C5 C6 C6 H6 +IMPR C1 C6 N2 S1 +IC C1 N2 C3 N4 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N2 C3 N4 C5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C3 N4 C5 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N2 C6 *C1 S1 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C3 C1 *N2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N4 N2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N4 C6 *C5 H5 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case + +RESI 43HSPP 0.00 ! C10H8N2S 3-phenyl-4(3H)-pyrimidinethione, isg +GROUP +ATOM N1 NG2R67 -0.240 +ATOM C2 CG2R63 -0.370 +ATOM S2 SG2D1 -0.210 +ATOM C3 CG2R61 -0.030 +ATOM H3 HGR62 0.160 +ATOM C4 CG2R61 0.210 +ATOM H4 HGR62 0.170 ! H3 S2 H8 H9 +ATOM N5 NG2R62 -0.730 ! \ // \ / +ATOM C6 CG2R64 0.590 ! C3--C2 C8--C9 +ATOM H6 HGR62 0.130 ! // \ // \\ +ATOM C7 CG2R67 0.320 ! H4--C4 N1--C7 C10--H10 +ATOM C8 CG2R61 -0.115 ! \ / \ / +ATOM C9 CG2R61 -0.115 ! N5==C6 C12==C11 +ATOM C10 CG2R61 -0.115 ! \ / \ +ATOM C11 CG2R61 -0.115 ! H6 H12 H11 +ATOM C12 CG2R61 -0.115 +ATOM H8 HGR61 0.115 +ATOM H9 HGR61 0.115 +ATOM H10 HGR61 0.115 +ATOM H11 HGR61 0.115 +ATOM H12 HGR61 0.115 + +BOND N1 C7 N1 C2 N1 C6 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4 +BOND C4 N5 N5 C6 C6 H6 C7 C8 C8 H8 C8 C9 C9 H9 +BOND C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 C12 C7 +IMPR C2 C3 N1 S2 +IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI 4O2SM 0.00 ! C5H6N2OS 2-(methylthio)-4(3H)-pyrimidinone (CAS # 5751-20-2), isg +GROUP +ATOM N1 NG2R62 -0.76 +ATOM C2 CG2R64 0.58 ! O4 +ATOM N3 NG2R61 -0.30 ! || +ATOM C4 CG2R63 0.21 ! C4 H3 +ATOM C5 CG2R62 -0.21 ! / \ / +ATOM C6 CG2R62 0.35 ! H5--C5 N3 +ATOM H3 HGP1 0.33 ! || | +ATOM H5 HGR62 0.15 ! H6--C6 C2 +ATOM H6 HGR62 0.11 ! \ // \ +ATOM O4 OG2D4 -0.46 ! N1 S2 +ATOM S2 SG311 -0.07 ! | +ATOM C7 CG331 -0.20 ! H72--C7--H73 +ATOM H71 HGA3 0.09 ! | +ATOM H72 HGA3 0.09 ! H71 +ATOM H73 HGA3 0.09 + +BOND N1 C2 N1 C6 C2 S2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 +BOND C5 H5 C5 C6 C6 H6 S2 C7 C7 H71 C7 H72 C7 H73 +IMPR C4 C5 N3 O4 +IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C5 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C5 *C6 H6 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case +IC N3 C2 S2 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 S2 C7 H71 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C2 S2 C7 H72 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C2 S2 C7 H73 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI 2SMPYR 0.00 ! C5H6N2S 2-(methylthio)-pyrimidine (CAS # 823-09-6), isg +GROUP +ATOM N1 NG2R62 -0.730 +ATOM C2 CG2R64 0.640 ! H6 +ATOM N3 NG2R62 -0.730 ! | +ATOM C4 CG2R61 0.290 ! C6 +ATOM C5 CG2R61 -0.115 ! / \\ +ATOM C6 CG2R61 0.290 ! H5--C5 N1 +ATOM H4 HGR62 0.120 ! || | +ATOM H5 HGR61 0.115 ! H4--C4 C2 +ATOM H6 HGR62 0.120 ! \ // \ +ATOM S7 SG311 -0.070 ! N3 S7 +ATOM C8 CG331 -0.200 ! | +ATOM H81 HGA3 0.090 ! H81--C8--H83 +ATOM H82 HGA3 0.090 ! | +ATOM H83 HGA3 0.090 ! H82 + +BOND N1 C2 N1 C6 C2 S7 C2 N3 N3 C4 C4 H4 C4 C5 +BOND C5 H5 C5 C6 C6 H6 S7 C8 C8 H81 C8 H82 C8 H83 +IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 +IC N3 C5 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C4 C6 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC N1 N3 *C2 S7 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case +IC N3 C2 S7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C2 S7 C8 H81 0.0000 0.0000 60.0000 0.0000 0.0000 +IC C2 S7 C8 H82 0.0000 0.0000 -60.0000 0.0000 0.0000 +IC C2 S7 C8 H83 0.0000 0.0000 180.0000 0.0000 0.0000 + +RESI NZAD 0.00 ! C9H11NO N-benzylacetamide (CAS # 588-46-5), isg +GROUP +ATOM C1 CG2R61 0.000 +ATOM C2 CG2R61 -0.115 +ATOM C3 CG2R61 -0.115 +ATOM C4 CG2R61 -0.115 +ATOM C5 CG2R61 -0.115 +ATOM C6 CG2R61 -0.115 +ATOM H2 HGR61 0.115 +ATOM H3 HGR61 0.115 +ATOM H4 HGR61 0.115 ! H5 H6 O9 H102 +ATOM H5 HGR61 0.115 ! | | \\ | +ATOM H6 HGR61 0.115 ! C5==C6 H71 C9--C10--H103 +GROUP ! / \ | / | +ATOM C7 CG321 -0.020 ! H4--C4 C1--C7--N8 H101 +ATOM H71 HGA2 0.090 ! \\ // | | +ATOM H72 HGA2 0.090 ! C3--C2 H72 H8 +ATOM N8 NG2S1 -0.470 ! | | +ATOM H8 HGP1 0.310 ! H3 H2 +ATOM C9 CG2O1 0.510 +ATOM O9 OG2D1 -0.510 +GROUP +ATOM C10 CG331 -0.270 +ATOM H101 HGA3 0.090 +ATOM H102 HGA3 0.090 +ATOM H103 HGA3 0.090 + +BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 +BOND C5 C6 C6 H6 C6 C1 C1 C7 C7 H71 C7 H72 C7 N8 N8 H8 +BOND N8 C9 C9 O9 C9 C10 C10 H101 C10 H102 C10 H103 +IMPR C9 C10 N8 O9 +IC C4 C5 C6 C1 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C5 C6 C1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 C1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 +IC C6 C2 *C1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C3 C1 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C4 C6 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C4 C2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 +IC C6 C1 C7 N8 0.0000 0.0000 70.0000 0.0000 0.0000 ! Orig 180 +IC C1 N8 *C7 H71 0.0000 0.0000 120.0000 0.0000 0.0000 ! Orig 60 +IC C1 N8 *C7 H72 0.0000 0.0000 -120.0000 0.0000 0.0000 ! Orig -60 +IC C1 C7 N8 C9 0.0000 0.0000 -90.0000 0.0000 0.0000 ! Orig 180 +IC C7 C9 *N8 H8 0.0000 0.0000 -160.0000 0.0000 0.0000 ! Orig 180 +IC C7 N8 C9 C10 0.0000 0.0000 180.0000 0.0000 0.0000 ! Orig 180 +IC N8 C10 *C9 O9 0.0000 0.0000 -180.0000 0.0000 0.0000 ! Orig 180 +IC N8 C9 C10 H101 0.0000 0.0000 -150.0000 0.0000 0.0000 ! Orig 90 +IC H101 C9 *C10 H102 0.0000 0.0000 -120.0000 0.0000 0.0000 ! Orig -30 +IC H101 C9 *C10 H103 0.0000 0.0000 120.0000 0.0000 0.0000 ! Orig 150 + +RESI NMSM -1.00 ! CH4NO3S N-methyl-sulfamate, my & kevo +GROUP +ATOM S1 SG3O1 0.62 +ATOM O11 OG2P1 -0.50 +ATOM O12 OG2P1 -0.50 +ATOM O13 OG2P1 -0.50 ! O11 H21 H31 +ATOM N2 NG2S3 -0.52 ! \\ | / +ATOM H21 HGP1 0.33 ! (-) O12=S1--N2--C3--H32 +ATOM C3 CG331 -0.20 ! // \ +ATOM H31 HGA3 0.09 ! O13 H33 +ATOM H32 HGA3 0.09 +ATOM H33 HGA3 0.09 + +BOND S1 O11 S1 O12 S1 O13 S1 N2 N2 H21 +BOND N2 C3 C3 H31 C3 H32 C3 H33 +IC S1 N2 C3 H31 0.0000 0.00 -60.42 0.00 0.0000 +IC N2 H31 *C3 H32 0.0000 0.00 117.9 0.00 0.0000 +IC N2 H31 *C3 H33 0.0000 0.00 -123.1 0.00 0.0000 +IC H31 C3 N2 H21 0.0000 0.00 -176.0 0.00 0.0000 +IC C3 N2 S1 O11 0.0000 0.00 -51.92 0.00 0.0000 +IC N2 O11 *S1 O12 0.0000 0.00 -112.5 0.00 0.0000 +IC N2 O11 *S1 O13 0.0000 0.00 110.8 0.00 0.0000 + +RESI NESM -1.00 ! C2H6NO3S N-ethyl-sulfamate, my +GROUP +ATOM S1 SG3O1 0.62 +ATOM O11 OG2P1 -0.50 +ATOM O12 OG2P1 -0.50 +ATOM O13 OG2P1 -0.50 +ATOM N2 NG2S3 -0.52 ! O11 H21 H31 H41 +ATOM H21 HGP1 0.33 ! \\ | / / +ATOM C3 CG321 -0.11 ! (-) O12=S1--N2--C3 -- C4 - H42 +ATOM H31 HGA2 0.09 ! // \ \ +ATOM H32 HGA2 0.09 ! O13 H32 H43 +ATOM C4 CG331 -0.27 +ATOM H41 HGA3 0.09 +ATOM H42 HGA3 0.09 +ATOM H43 HGA3 0.09 + +BOND S1 O11 S1 O12 S1 O13 S1 N2 N2 H21 N2 C3 +BOND C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 H43 +IC S1 N2 C3 H31 0.0000 0.00 -60.42 0.00 0.0000 +IC N2 H31 *C3 H32 0.0000 0.00 117.9 0.00 0.0000 +IC N2 H31 *C3 C4 0.0000 0.00 -126.1 0.00 0.0000 +IC H31 C3 N2 H21 0.0000 0.00 -176.0 0.00 0.0000 +IC C3 N2 S1 O11 0.0000 0.00 -51.92 0.00 0.0000 +IC N2 O11 *S1 O12 0.0000 0.00 -112.5 0.00 0.0000 +IC N2 O11 *S1 O13 0.0000 0.00 110.8 0.00 0.0000 +IC N2 C3 C4 H41 0.0000 0.00 -58.51 0.00 0.0000 +IC C3 H41 *C4 H42 0.0000 0.00 122.1 0.00 0.0000 +IC C3 H41 *C4 H43 0.0000 0.00 -120.4 0.00 0.0000 + +RESI MESI 0.000 ! C3H10N2O2S N-methyl,N'-ethylsulfamide, rting +GROUP +ATOM C1 CG331 -0.02 +ATOM N2 NG311 -0.63 +ATOM H2 HGP1 0.37 ! H11 H2 O31 H4 H51 H61 +ATOM H11 HGA3 0.09 ! | | || | | / +ATOM H13 HGA3 0.09 ! H12-C1-N2-S3-N4-C5-C6-H62 +ATOM H12 HGA3 0.09 ! | || | \ +ATOM S3 SG3O2 0.80 ! H13 O32 H52 H63 +ATOM N4 NG311 -0.50 +ATOM H4 HGP1 0.33 +ATOM C5 CG321 0.06 +ATOM C6 CG331 -0.27 +ATOM H61 HGA3 0.09 +ATOM H62 HGA3 0.09 +ATOM H63 HGA3 0.09 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 +ATOM O31 OG2P1 -0.43 +ATOM O32 OG2P1 -0.43 + +BOND C1 N2 C1 H11 C1 H13 C1 H12 N2 H2 +BOND N2 S3 S3 N4 S3 O31 S3 O32 N4 H4 +BOND N4 C5 C5 C6 C5 H51 C5 H52 C6 H61 C6 H62 C6 H63 +IC C1 N2 S3 O32 1.46875 116.231 -165.443 104.674 1.46516 +IC C1 N2 S3 O31 1.46875 116.231 -32.882 113.246 1.46416 +IC C1 N2 S3 N4 1.46875 116.231 77.486 97.671 1.67030 +IC N2 S3 N4 C5 1.66703 97.671 -162.329 116.007 1.47543 +IC N2 S3 N4 H4 1.66703 97.671 69.008 108.612 1.02191 +IC O31 S3 N4 H4 1.46416 105.323 -174.260 108.612 1.02191 +IC O32 S3 N4 H4 1.46516 113.734 -47.774 108.612 1.02191 +IC H51 C5 N4 H4 1.09138 106.498 -178.564 113.090 1.02191 +IC H52 C5 N4 H4 1.09413 105.601 -64.441 113.090 1.02191 +IC H51 C5 C6 H61 1.09138 111.162 -178.617 110.870 1.09423 +IC H51 C5 C6 H62 1.09138 111.162 -58.335 111.115 1.09210 +IC H51 C5 C6 H63 1.09138 111.162 61.785 110.137 1.09428 +IC H52 C5 C6 H61 1.09413 110.839 61.859 110.870 1.09423 +IC H52 C5 C6 H62 1.09413 110.839 -177.859 111.115 1.09210 +IC H52 C5 C6 H63 1.09413 110.839 -57.738 110.137 1.09428 +IC S3 N2 C1 H11 1.66703 116.231 -59.314 108.009 1.08999 +IC S3 N2 C1 H12 1.66703 116.231 61.802 113.066 1.09416 +IC S3 N2 C1 H13 1.66703 116.231 -176.624 107.554 1.09122 +IC H2 N2 C1 H11 1.02043 114.022 175.001 108.009 1.08999 +IC H2 N2 C1 H12 1.02043 114.022 -63.884 113.066 1.09416 +IC H2 N2 C1 H13 1.02043 114.022 57.691 107.554 1.09416 +IC S3 N4 C5 C6 1.67030 116.007 -68.483 114.796 1.52388 +IC S3 N4 C5 H51 1.67030 116.007 54.992 106.498 1.09138 +IC S3 N4 C5 H52 1.67030 116.007 169.115 105.601 1.09413 +IC N4 C5 C6 H61 1.47543 114.796 -57.668 110.870 1.09423 +IC N4 C5 C6 H62 1.47543 114.796 62.614 111.115 1.09210 +IC N4 C5 C6 H63 1.47543 114.796 -177.165 110.137 1.09428 + +RESI NACT -1.000 ! C4H8NO4S N-acetyltaurine, xxwy +GROUP +ATOM S SG3O1 0.73 +ATOM O1 OG2P1 -0.55 +ATOM O2 OG2P1 -0.55 ! O1 +ATOM O3 OG2P1 -0.55 ! | +ATOM C1 CG321 -0.26 ! O2---S---O3 +ATOM H11 HGA2 0.09 ! | +ATOM H12 HGA2 0.09 ! H11-C1-H12 +ATOM C2 CG321 -0.02 ! | +ATOM H21 HGA2 0.09 ! H21-C2-H22 +ATOM H22 HGA2 0.09 ! | +ATOM N NG2S1 -0.47 ! N-H +ATOM H HGP1 0.31 ! | +ATOM C CG2O1 0.51 ! C=O +ATOM O OG2D1 -0.51 ! | +ATOM C3 CG331 -0.27 ! H31-C3-H32 +ATOM H31 HGA3 0.09 ! | +ATOM H32 HGA3 0.09 ! H33 +ATOM H33 HGA3 0.09 + +BOND S O1 S O2 S O3 +BOND S C1 C1 H11 C1 H12 +BOND C1 C2 C2 H21 C2 H22 +BOND C2 N N C N H +BOND C C3 C3 H31 C3 H32 +BOND C3 H33 +DOUBLE C O +IMPR C C3 N O +IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0 +IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0 +IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0 +IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0 +IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0 +IC S C1 C2 N 0.0 0.00 180.00 0.0 0.0 +IC C1 N *C2 H21 0.0 0.00 120.00 0.0 0.0 +IC C1 N *C2 H22 0.0 0.00 -120.00 0.0 0.0 +IC C1 C2 N C 0.0 0.00 180.00 0.0 0.0 +IC C C2 *N H 0.0 0.00 180.00 0.0 0.0 +IC C2 N C C3 0.0 0.00 180.00 0.0 0.0 +IC C3 N *C O 0.0 0.00 180.00 0.0 0.0 +IC N C C3 H31 0.0 0.00 180.00 0.0 0.0 +IC C H31 *C3 H32 0.0 0.00 120.00 0.0 0.0 +IC C H31 *C3 H33 0.0 0.00 -120.00 0.0 0.0 + +PRES TAUR -1.00 ! C3H5NO4S taurine patch for bile acid, cacha & kevo +! patch combination: +! core residue cholic acid (CA) >> taurocholic acid (TCA) +! core residue deoxycholic acid (DCA) >> taurodeoxycholic acid (TDCA) +! core residue lithocholic acid (LCA) >> taurolithocholic acid (TLCA) +! core residue chenodeoxycholic acid (CDCA) >> taurochenodeoxycholic acid (TCDCA) +! core residue ursodeoxycholic acid (UDCA) >> tauroursodeoxycholic acid (TUDCA) +DELETE ATOM OE2 +ATOM CD CG2O1 0.51 ! OE1 O1S +ATOM OE1 OG2D1 -0.51 ! || || +ATOM N NG2S1 -0.47 ! OH Me21 C22 CD C1G S--O2S(-1) +ATOM HN HGP1 0.31 ! | \ / \ / \ / \ / \\ +ATOM C1G CG321 -0.02 ! C12 Me18 C20 C23 NH C2G O3S +ATOM H1GA HGA2 0.09 ! / \ | / +ATOM H1GB HGA2 0.09 ! C11 C13---C17 +ATOM C2G CG321 -0.26 ! Me19 | | | +ATOM H2GA HGA2 0.09 ! C1 | C9 C14 C16 +ATOM H2GB HGA2 0.09 ! / \|/ \ / \ / +ATOM S SG3O1 0.73 ! C2 C10 C8 C15 Taurocholic acid (TCA) +ATOM O1S OG2P1 -0.55 ! | | | +ATOM O2S OG2P1 -0.55 ! C3 C5 C7 +ATOM O3S OG2P1 -0.55 ! / \ / \ / \ + ! HO C4 C6 OH +BOND CD N N HN +BOND N C1G C1G H1GA C1G H1GB +BOND C1G C2G C2G H2GA C2G H2GB +BOND C2G S S O1S S O2S S O3S +IMPR CD C23 N OE1 +IC OE1 C23 *CD N 1.2243 119.69 -179.68 116.74 1.3409 +IC C23 CD N C1G 1.5017 116.74 -179.30 126.20 1.4354 +IC C1G CD *N HN 1.4354 126.20 179.36 118.75 0.9870 +IC CD N C1G C2G 1.3409 126.20 178.33 109.02 1.5463 +IC C2G N *C1G H1GA 1.5463 109.02 120.57 110.50 1.1164 +IC H1GA N *C1G H1GB 1.1164 110.50 118.98 110.47 1.1166 +IC N C1G C2G S 1.4354 109.02 -179.35 119.43 1.8188 +IC S C1G *C2G H2GA 1.8188 119.43 121.46 108.45 1.1077 +IC H2GA C1G *C2G H2GB 1.1077 108.45 116.91 108.50 1.1077 +IC C1G C2G S O1S 1.5463 119.43 179.97 107.05 1.5726 +IC O1S C2G *S O2S 1.5726 107.05 118.76 109.79 1.5714 +IC O1S C2G *S O3S 1.5726 107.05 -118.67 109.74 1.5715 + +RESI MICY 0.00 ! C2H3NO methyl isocyanate, xxwy +GROUP +ATOM O OG2D5 -0.43 +ATOM C CG2O7 0.68 ! H11 +ATOM N NG2D1 -0.52 ! | +ATOM C1 CG331 -0.00 ! H12--C1--N==C==O +ATOM H11 HGA3 0.09 ! | +ATOM H12 HGA3 0.09 ! H13 +ATOM H13 HGA3 0.09 + +DOUBLE O C C N +BOND C1 N +BOND C1 H11 C1 H12 C1 H13 +IC O C N C1 0.0000 0.00 180.00 0.00 0.0000 +IC C N C1 H11 0.0000 0.00 180.00 0.00 0.0000 +IC H11 N *C1 H12 0.0000 0.00 120.00 0.00 0.0000 +IC H11 N *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 + +! Added to address gap in coverage - still eligible for future improvement +RESI CO31 -1.00 ! CHO3 bicarbonate, xxwy & kevo +ATOM C CG2O6 0.69 ! H3 O1 +ATOM H3 HGP1 0.43 ! | / +ATOM O1 OG2D2 -0.76 ! O3--C (-) +ATOM O2 OG2D2 -0.76 ! \ +ATOM O3 OG311 -0.60 ! O2 + +BOND C O1 C O2 C O3 O3 H3 +IMPR C O1 O2 O3 +! seed = O1 C O2 +IC O2 O1 *C O3 0.0000 0.00 180.00 0.00 0.0000 +IC O1 C O3 H3 0.0000 0.00 0.00 0.00 0.0000 + +RESI GBL 0.00 ! C4H6O2 Gamma-butyrolactone (aka. oxolan-2-one which provided atom numbering), ctsai +GROUP +ATOM O1 OG3C51 -0.27 +ATOM C2 CG2R53 0.15 +ATOM O2 OG2D1 -0.39 +ATOM C3 CG3C52 0.07 ! H41 H32 +ATOM H31 HGA2 0.09 ! | | +ATOM H32 HGA2 0.09 ! H42--C4--C3--H31 +ATOM C4 CG3C52 -0.19 ! / \ +ATOM H41 HGA2 0.09 ! H51--C5 C2 +ATOM H42 HGA2 0.09 ! / \ / \\ +ATOM C5 CG3C52 0.09 ! H52 O1 O2 +ATOM H51 HGA2 0.09 +ATOM H52 HGA2 0.09 + +BOND O1 C5 O1 C2 C2 C3 C2 O2 C3 C4 +BOND C3 H31 C3 H32 C4 C5 C4 H41 C4 H42 +BOND C5 H51 C5 H52 +IMPR C2 C3 O2 O1 +IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000 +IC O1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 +IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 O1 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 O1 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 + +RESI B2FO 0.00 ! C4H4O2 5H-furan-2-one, ctsai +GROUP +ATOM O1 OG3C51 -0.31 +ATOM C2 CG2R53 0.29 +ATOM C3 CG2R51 -0.14 ! H3 H4 +ATOM H3 HGR51 0.22 ! | | +ATOM C4 CG2R51 -0.22 ! C3==C4 H51 +ATOM H4 HGR51 0.22 ! / \ / +ATOM C5 CG3C52 0.19 ! O6==C2 C5 +ATOM H51 HGA2 0.09 ! \ / \ +ATOM H52 HGA2 0.09 ! O1 H52 +ATOM O6 OG2D1 -0.43 + +BOND O1 C2 O1 C5 C2 C3 C2 O6 C3 C4 +BOND C3 H3 C4 C5 C4 H4 C5 H51 C5 H52 +IMPR C2 C3 O6 O1 +IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 O1 *C2 O6 0.0000 0.00 180.00 0.00 0.0000 +IC C2 C4 *C3 H3 0.0000 0.00 120.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000 +IC C4 O1 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 +IC C4 O1 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 + +RESI A2FO 0.00 ! C4H4O2 3H-furan-2-one, ctsai +GROUP +ATOM O1 OG3C51 -0.23 +ATOM C2 CG2R53 0.30 +ATOM C3 CG3C52 0.06 ! H31 H4 +ATOM H31 HGA2 0.09 ! | / +ATOM H32 HGA2 0.09 ! H32--C3--C4 +ATOM C4 CG2R51 -0.28 ! / \\ +ATOM H4 HGR51 0.21 ! C2 C5 +ATOM C5 CG2R51 -0.05 ! // \ / \ +ATOM H5 HGR52 0.21 ! O6 O1 H5 +ATOM O6 OG2D1 -0.40 + +BOND O1 C2 O1 C5 C2 O6 C2 C3 C3 C4 +BOND C3 H31 C3 H32 C4 C5 C4 H4 C5 H5 +IMPR C2 C3 O6 O1 +IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 +IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000 +IC C3 O1 *C2 O6 0.0000 0.00 180.00 0.00 0.0000 +IC C3 C5 *C4 H4 0.0000 0.00 120.00 0.00 0.0000 +IC C4 O1 *C5 H5 0.0000 0.00 -120.00 0.00 0.0000 +IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 +IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 + +read rtf card append +* Topology for glycopeptide linkages +* +32 1 + +! | | * change charges +! HN-N HN-N +! | HB1 | HB1 +! | | | | * * +! HA-CA--CB--OG ==> HA-CA--CB--OG +! | | \ | | \ * +! | HB2 HG1 | HB2 C1(sugar) +! O=C O=C +! | | + +PRES SGPA -0.07 ! for connecting SER at the alpha position +dele atom 1HG1 +dele atom 2O1 +dele atom 2HO1 + +GROUP + +ATOM 1CB CT2 0.00 !Charge assigned by adding +ATOM 1OG OC301 -0.36 ! Charge from OMEA + +GROUP + +ATOM 2C1 CC3162 0.29 ! Charge from OMEA + +BOND 1OG 2C1 + +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) + +!IC 1CA 1CB 1OG 2C1 0.0000 0.0000 167.06 0.0000 0.0000 +!IC 1CB 1OG 2C1 2O5 0.0000 0.0000 71.26 0.0000 0.0000 +!IC 1CB 1OG 2C1 2H1 0.0000 0.0000 -50.07 0.0000 0.0000 +!IC 1OG 2C1 2O5 2C5 0.0000 0.0000 70.42 0.0000 0.0000 + +!Thermalized IC +IC 1CA 1CB 1OG 2C1 1.5246 112.48 -174.87 115.72 1.4191 +IC 1CB 1OG 2C1 2O5 1.4218 115.72 45.37 110.03 1.4241 +IC 1CB 1OG 2C1 2H1 1.4218 115.72 -71.61 112.01 1.1125 +IC 1OG 2C1 2O5 2C5 1.4191 110.03 63.29 109.91 1.4591 + +! | | +! HN-N HN-N +! | OG1--HG1 | OG1--C1(sugar) +! | / | / +! HA-CA--CB-HB ==> HA-CA--CB-HB +! | \ | \ +! | CG2--HG21 | CG2--HG21 +! O=C / \ O=C / \ +! | HG21 HG22 | HG21 HG22 + +PRES TGPA 0.02 ! for connecting THR at the alpha position +dele atom 1HG1 +dele atom 2O1 +dele atom 2HO1 + +GROUP + +ATOM 1CB CT1 0.09 !Charge assigned by adding +ATOM 1OG1 OC301 -0.36 ! Charge from OMEA + +GROUP + +ATOM 2C1 CC3162 0.29 ! Charge from OMEA + +BOND 1OG1 2C1 + +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) + +!IC 1CA 1CB 1OG1 2C1 0.0000 0.0000 167.06 0.0000 0.0000 +!IC 1CB 1OG1 2C1 2O5 0.0000 0.0000 71.26 0.0000 0.0000 +!IC 1CB 1OG1 2C1 2H1 0.0000 0.0000 -50.07 0.0000 0.0000 +!IC 1OG1 2C1 2O5 2C5 0.0000 0.0000 70.42 0.0000 0.0000 + +!Thermalized IC +IC 1CA 1CB 1OG1 2C1 1.5900 102.09 161.11 116.78 1.4047 +IC 1CB 1OG1 2C1 2O5 1.5040 116.78 69.90 114.66 1.4346 +IC 1CB 1OG1 2C1 2H1 1.5040 116.78 -51.01 110.33 1.1436 +IC 1OG1 2C1 2O5 2C5 1.4047 114.66 71.63 114.71 1.4751 + +! | | * change charges +! HN-N HN-N +! | HB1 | HB1 +! | | | | * * +! HA-CA--CB--OG ==> HA-CA--CB--OG +! | | \ | | \ * +! | HB2 HG1 | HB2 C1(sugar) +! O=C O=C +! | | + +PRES SGPB -0.07 ! for connecting SER at the beta position +dele atom 1HG1 +dele atom 2O1 +dele atom 2HO1 + +GROUP + +ATOM 1CB CT2 0.00 !Charge assigned by adding +ATOM 1OG OC301 -0.36 ! Charge from OMEA + +GROUP + +ATOM 2C1 CC3162 0.29 ! Charge from OMEA + +BOND 1OG 2C1 + +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) + +!IC 1CA 1CB 1OG 2C1 0.0000 0.0000 167.06 0.0000 0.0000 +!IC 1CB 1OG 2C1 2O5 0.0000 0.0000 41.65 0.0000 0.0000 +!IC 1CB 1OG 2C1 2H1 0.0000 0.0000 164.59 0.0000 0.0000 +!IC 1OG 2C1 2O5 2C5 0.0000 0.0000 177.84 0.0000 0.0000 + +!Thermalized IC +IC 1CA 1CB 1OG 2C1 1.5288 114.42 160.15 116.19 1.4222 +IC 1CB 1OG 2C1 2O5 1.5026 116.19 19.87 107.74 1.4694 +IC 1CB 1OG 2C1 2H1 1.5026 116.19 149.79 108.46 1.1232 +IC 1OG 2C1 2O5 2C5 1.4222 107.74 173.59 112.12 1.4637 + +! | | +! HN-N HN-N +! | OG1--HG1 | OG1--C1(sugar) +! | / | / +! HA-CA--CB-HB ==> HA-CA--CB-HB +! | \ | \ +! | CG2--HG21 | CG2--HG21 +! O=C / \ O=C / \ +! | HG21 HG22 | HG21 HG22 + +PRES TGPB 0.02 ! for connecting THR at the beta position +dele atom 1HG1 +dele atom 2O1 +dele atom 2HO1 + +GROUP + +ATOM 1CB CT1 0.09 !Charge assigned by adding +ATOM 1OG1 OC301 -0.36 ! Charge from OMEA + +GROUP + +ATOM 2C1 CC3162 0.29 ! Charge from OMEA + +BOND 1OG1 2C1 + +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) + +!IC 1CA 1CB 1OG1 2C1 0.0000 0.0000 167.06 0.0000 0.0000 +!IC 1CB 1OG1 2C1 2O5 0.0000 0.0000 41.65 0.0000 0.0000 +!IC 1CB 1OG1 2C1 2H1 0.0000 0.0000 164.59 0.0000 0.0000 +!IC 1OG1 2C1 2O5 2C5 0.0000 0.0000 177.84 0.0000 0.0000 + +!Thermalized IC +IC 1CA 1CB 1OG1 2C1 1.5466 109.42 84.79 119.34 1.4626 +IC 1CB 1OG1 2C1 2O5 1.4452 119.34 33.16 108.68 1.4170 +IC 1CB 1OG1 2C1 2H1 1.4452 119.34 142.21 103.58 1.0859 +IC 1OG1 2C1 2O5 2C5 1.4626 108.68 167.53 109.99 1.4643 + +PRES NGLB 0.00 ! og make model compound 3 by adding equat +dele atom 1HD21 ! +dele atom 2O1 ! O-methyl to C1; apply to THP2 +dele atom 2HO1 ! O-methyl to C1; apply to THP2 + +GROUP +ATOM 2C1 CC3162 0.27 ! | +ATOM 2H1 HCA1 0.09 ! HN-N +ATOM 1ND2 NC2D1 -0.47 ! | HB1 OD1 HD21 (cis to OD1) +ATOM 1HD22 HCP1 0.31 ! | | || / +ATOM 2C5 CC3163 0.11 ! HA-CA--CB--CG--ND2 +ATOM 2H5 HCA1 0.09 ! | | \ +ATOM 2O5 OC3C61 -0.40 ! | HB2 HD22 (trans to OD1) +GROUP ! O=C +ATOM 1CG CC2O1 0.510 ! | +ATOM 1OD1 OC2D1 -0.510 ! +GROUP ! | Sugar +ATOM 1CB CC321 -0.180 ! HN-N | +ATOM 1HB1 HCA2 0.090 ! | HB1 OD1 C1 (cis to OD1) +ATOM 1HB2 HCA2 0.090 ! | | || / + ! HA-CA--CB--CG--ND2 + ! | | \ + ! | HB2 HD22 (trans to OD1) + ! O=C + ! | +BOND 2C1 1ND2 ! +IMPR 1ND2 1CG 2C1 1HD22 ! + + +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +!IC 1CB 1CG 1ND2 2C1 1.4000 120.00 180.00 120.00 1.4000 +!IC 1CG 1ND2 2C1 2O5 1.4000 120.00 -120.00 120.00 1.4000 +!IC 1HD22 1ND2 2C1 2O5 1.4000 120.00 0.00 120.00 1.4000 +!IC 2C5 2O5 2C1 2H1 1.4773 111.49 60.14 108.74 1.0555 +!IC 1ND2 2C1 2O5 2C5 1.4000 120.00 180.00 120.00 1.4000 + +!Thermalized +IC 1CB 1CG 1ND2 2C1 1.5479 118.86 -175.68 128.70 1.3783 +IC 1CG 1ND2 2C1 2O5 1.3126 128.70 -70.91 104.39 1.4413 +IC 1HD22 1ND2 2C1 2O5 1.0117 111.10 108.04 104.39 1.4413 +IC 2C5 2O5 2C1 2H1 1.4242 116.13 41.53 110.40 1.1136 +IC 1ND2 2C1 2O5 2C5 1.3783 104.39 165.66 116.13 1.4242 + +PRES NGLA 0.00 ! og make model compound 3 by adding equat +dele atom 1HD21 ! +dele atom 2O1 ! O-methyl to C1; apply to THP2 +dele atom 2HO1 ! O-methyl to C1; apply to THP2 + +GROUP +ATOM 2C1 CC3162 0.27 ! | +ATOM 2H1 HCA1 0.09 ! HN-N +ATOM 1ND2 NC2D1 -0.47 ! | HB1 OD1 HD21 (cis to OD1) +ATOM 1HD22 HCP1 0.31 ! | | || / +ATOM 2C5 CC3163 0.11 ! HA-CA--CB--CG--ND2 +ATOM 2H5 HCA1 0.09 ! | | \ +ATOM 2O5 OC3C61 -0.40 ! | HB2 HD22 (trans to OD1) +GROUP ! O=C +ATOM 1CG CC2O1 0.510 ! | +ATOM 1OD1 OC2D1 -0.510 ! +GROUP ! | Sugar +ATOM 1CB CC321 -0.180 ! HN-N | +ATOM 1HB1 HCA2 0.090 ! | HB1 OD1 C1 (cis to OD1) +ATOM 1HB2 HCA2 0.090 ! | | || / + ! HA-CA--CB--CG--ND2 + ! | | \ + ! | HB2 HD22 (trans to OD1) + ! O=C + ! | +BOND 2C1 1ND2 ! +IMPR 1ND2 1CG 2C1 1HD22 ! + + +! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) +!IC 1CB 1CG 1ND2 2C1 1.4000 120.00 180.00 120.00 1.4000 +!IC 1CG 1ND2 2C1 2O5 1.4000 120.00 -180.00 120.00 1.4000 +!IC 1HD22 1ND2 2C1 2O5 1.4000 120.00 0.00 120.00 1.4000 +!IC 2C5 2O5 2C1 2H1 1.4773 111.49 -180.14 108.74 1.0555 +!IC 1ND2 2C1 2O5 2C5 1.4000 120.00 60.00 120.00 1.4000 + +!Thermalized +IC 1CB 1CG 1ND2 2C1 1.5278 116.61 179.92 128.01 1.4551 +IC 1CG 1ND2 2C1 2O5 1.3341 128.01 168.99 103.48 1.4210 +IC 1HD22 1ND2 2C1 2O5 0.9855 112.93 -12.55 103.48 1.4210 +IC 2C5 2O5 2C1 2H1 1.4292 117.47 -174.95 108.88 1.0797 +IC 1ND2 2C1 2O5 2C5 1.4551 103.48 75.29 117.47 1.4292 + + +read param card flex append +* new parametes +* +BONDS + +!Nglycan +CC311D NC2D1 320.00 1.430 ! 320.00 1.430 ! par22 NH1 CT1 +CC3162 NC2D1 320.00 1.430 ! 320.00 1.430 ! par22 NH1 CT1 + +CC321 CT1 222.500 1.5380 ! CT2 CT1 222.500 1.5380 ! ALLOW ALI +CC2O1 CC321 200.000 1.5220 ! CT2 CC 200.000 1.5220 ! ALLOW POL + +!Oglycan +OC301 CT2 360.00 1.425 ! CC311 OC301 360.00 1.415 ! par35 CC32A OC30A +OC301 CT1 360.00 1.425 ! CC311 OC301 360.00 1.415 ! par35 CC32A OC30A + +ANGLES + +!Nglycan +NC2D1 CC311D OC3C61 90.00 110.00 ! 90.00 110.00 ! OC301 CC311D OC3C61 90.00 110.00 +HCA1 CC311D NC2D1 48.00 108.00 ! par22 NH1 CT1 HB +NC2D1 CC311D CC321C 70.00 113.50 ! par22 NH1 CT1 CT1 +NC2D1 CC311D CC311D 70.00 113.50 ! par22 NH1 CT1 CT1 +CC311D NC2D1 HCP1 35.00 117.00 ! par22 H NH1 CT1 +CC311D NC2D1 CC2O1 50.00 120.00 ! par22 CT1 NH1 C +NC2D1 CC3162 OC3C61 90.00 110.00 ! 90.00 110.00 ! OC301 CC311D OC3C61 90.00 110.00 +HCA1 CC3162 NC2D1 48.00 108.00 ! par22 NH1 CT1 HB +NC2D1 CC3162 CC3161 70.00 113.50 ! par22 NH1 CT1 CT1 +CC3162 NC2D1 HCP1 35.00 117.00 ! par22 H NH1 CT1 +CC3162 NC2D1 CC2O1 50.00 120.00 ! par22 CT1 NH1 C + +NH3 CT1 CC321 67.700 110.0000 ! NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL +CC321 CT1 CC 52.000 108.0000 ! CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO +NH1 CT1 CC321 70.000 113.5000 ! NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO +HB1 CT1 CC321 35.000 111.0000 ! HB CT1 CT2 35.000 111.0000 ! ALLOW PEP +CC321 CT1 C 52.000 108.0000 ! CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO +CT1 CC321 CC2O1 52.000 108.0000 ! CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO +CT1 CC321 HCA2 33.430 110.10 22.53 2.17900 ! HA CT2 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI +HCA2 CC321 CC2O1 33.000 109.50 30.00 2.16300 ! HA CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO +CC321 CC2O1 OC2D1 15.000 121.00 50.00 2.44000 ! O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO +CC321 CC2O1 NC2D1 50.000 116.50 50.00 2.45000 ! NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO + +!Oglycan +CT1 CT2 OC301 45.000 107.00 ! OC301 CC311 CC331 45.00 111.50 ! par35 OC30A CC32A CC33A +CT1 CT1 OC301 45.000 107.00 ! OC301 CC311 CC331 45.00 111.50 ! par35 OC30A CC32A CC33A +CT2 OC301 CC311D 95.00 110.70 ! CC311D OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A +CT1 OC301 CC311D 95.00 110.70 ! CC311D OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A +CT2 OC301 CC3162 95.00 110.70 ! CC3162 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A +CT1 OC301 CC3162 95.00 110.70 ! CC3162 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A +CT3 CT1 OC301 45.000 110.00 ! OC301 CC311 CC331 45.00 111.50 ! par35 OC30A CC32A CC33A +HA CT2 OC301 60.00 109.50 ! HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A +HA2 CT2 OC301 60.00 109.50 ! HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A +HA CT1 OC301 60.00 109.50 ! HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A +HA1 CT1 OC301 60.00 109.50 ! HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A + +DIHEDRALS + +!Nglycan +CC321C OC3C61 CC311D NC2D1 0.62 1 0.0 ! og OMeTHP compounds 2 and 3 +CC321C OC3C61 CC311D NC2D1 1.54 2 0.0 ! OC301 CC311D OC3C61 CC321C +CC321C OC3C61 CC311D NC2D1 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* +HCP1 NC2D1 CC311D OC3C61 0.00 1 0.0 ! par22 H NH1 CT1 CT1 +NC2D1 CC311D CC311D NC2D1 0.59 1 180.0 ! OC301 CC3161 CC3162 OC301 ! par35 OC30A CC32A CC32A OC30A +NC2D1 CC311D CC311D NC2D1 1.16 2 0.0 ! OC301 CC3161 CC3162 OC301 ! " og/rmv RESMOR and FABYOW10 +CC311D NC2D1 CC2O1 OC2D1 2.50 2 180.0 ! par22 O C NH1 CT1 +CC311D NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3 +CC311D NC2D1 CC2O1 CC331 2.50 2 180.0 ! " +HCP1 NC2D1 CC311D HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 H +CC2O1 NC2D1 CC311D HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 C +HCP1 NC2D1 CC311D CC321C 0.00 1 0.0 ! par22 H NH1 CT1 CT1 +HCA2 CC321C CC311D NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X +CC321C CC321C CC311D NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X +CC311D CC311D NC2D1 HCP1 0.00 1 0.0 ! par22 H NH1 CT1 CT1 +HCA1 CC311D CC311D NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X +NC2D1 CC311D CC311D CC321C 0.20 3 0.0 ! par27 X CTL1 CTL1 X +OC3C61 CC311D CC311D NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X +NC2D1 CC3162 OC3C61 CC3163 0.62 1 0.0 ! og OMeTHP compounds 2 and 3 +NC2D1 CC3162 OC3C61 CC3163 1.54 2 0.0 ! OC301 CC311D OC3C61 CC321C +NC2D1 CC3162 OC3C61 CC3163 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* +NC2D1 CC3162 OC3C61 CC3263 0.62 1 0.0 ! og OMeTHP compounds 2 and 3 +NC2D1 CC3162 OC3C61 CC3263 1.54 2 0.0 ! OC301 CC311D OC3C61 CC321C +NC2D1 CC3162 OC3C61 CC3263 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* +HCP1 NC2D1 CC3162 OC3C61 0.00 1 0.0 ! par22 H NH1 CT1 CT1 +NC2D1 CC3162 CC3161 NC2D1 0.59 1 180.0 ! OC301 CC3161 CC3162 OC301 ! par35 OC30A CC32A CC32A OC30A +NC2D1 CC3162 CC3161 NC2D1 1.16 2 0.0 ! OC301 CC3161 CC3162 OC301 ! " og/rmv RESMOR and FABYOW10 +CC3162 NC2D1 CC2O1 OC2D1 2.50 2 180.0 ! par22 O C NH1 CT1 +CC3162 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3 +CC3162 NC2D1 CC2O1 CC331 2.50 2 180.0 ! " +HCA1 CC3162 NC2D1 HCP1 0.00 1 0.0 ! par22 HB CT1 NH1 H +HCA1 CC3162 NC2D1 CC2O1 0.00 1 0.0 ! par22 HB CT1 NH1 C +NC2D1 CC3162 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X +NC2D1 CC3162 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X +HCP1 NC2D1 CC3162 CC3161 0.00 1 0.0 ! par22 H NH1 CT1 CT1 +NC2D1 CC3162 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X +CC311D CC311D NC2D1 CC2O1 0.50 1 180.0 ! og fit to IPAA +CC2O1 NC2D1 CC311D CC321C 0.50 1 180.0 ! og fit to IPAA +CC2O1 NC2D1 CC311D OC3C61 2.70 1 180.0 +CC2O1 NC2D1 CC311D OC3C61 1.28 2 0.0 +CC2O1 NC2D1 CC3162 CC3161 0.50 1 180.0 ! og fit to IPAA +CC2O1 NC2D1 CC3162 OC3C61 2.70 1 180.0 +CC2O1 NC2D1 CC3162 OC3C61 1.28 2 0.0 + +NH3 CT1 CC321 HCA2 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +NH1 CT1 CC321 HCA2 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW AL +NH3 CT1 CC321 CC2O1 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +NH1 CT1 CC321 CC2O1 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +CT1 CC321 CC2O1 OC2D1 0.0500 6 180.0 ! X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP +CT1 CC321 CC2O1 NC2D1 0.0500 6 180.0 ! X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP +HB1 CT1 CC321 HCA2 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +HB1 CT1 CC321 CC2O1 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +CC321 CC2O1 NC2D1 HCP1 2.50 2 180.0 ! HCP1 NC2D1 CC2O1 CC331 2.50 2 180.0 ! par22 H NH1 C CT3 +CC321 CC2O1 NC2D1 CC3162 1.60 1 0.0 ! CC3161 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3 +CC321 CC2O1 NC2D1 CC3162 2.50 2 180.0 ! CC3161 NC2D1 CC2O1 CC331 2.50 2 180.0 ! " +HCA2 CC321 CT1 CC 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +HCA2 CC321 CT1 C 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +HCA2 CC321 CC2O1 OC2D1 0.00 3 180.0 ! HCA3 CC331 CC2O1 OC2D1 0.00 3 180.0 ! par22 O C CT3 HA +HCA2 CC321 CC2O1 NC2D1 0.00 3 0.0 ! NC2D1 CC2O1 CC331 HCA3 0.00 3 0.0 ! par22 NH1 C CT3 HA +CC2O1 CC321 CT1 CC 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +CC2O1 CC321 CT1 C 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI +CC321 CT1 C O 1.4000 1 0.0 ! O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP +H NH1 CT1 CC321 0.0000 1 0.0 ! H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP +C NH1 CT1 CC321 1.8000 1 0.0 ! CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP +CC321 CT1 C NH1 0.0000 1 0.0 ! NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP + +!Oglycan Transferred +CC311D OC301 CT2 HA 0.284 3 0.0 !CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A +CC311D OC301 CT2 HA2 0.284 3 0.0 !CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A +HA CT2 OC301 CC3162 0.284 3 0.0 !CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A +HA2 CT2 OC301 CC3162 0.284 3 0.0 !CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A +CC311D OC301 CT1 HA 0.284 3 0.0 !CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A +CC311D OC301 CT1 HA1 0.284 3 0.0 !CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A +HA CT1 OC301 CC3162 0.284 3 0.0 !CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A +HA1 CT1 OC301 CC3162 0.284 3 0.0 !CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A +CT2 OC301 CC311D HCA1 0.284 3 0.0 !CC331 OC301 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A +CT2 OC301 CC3162 HCA1 0.284 3 0.0 !CC331 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A +CT1 OC301 CC311D HCA1 0.284 3 0.0 !CC331 OC301 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A +CT1 OC301 CC3162 HCA1 0.284 3 0.0 !CC331 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A + + +!Oglycan Optimized + +!!!C2 C1 OG CB +CC321C CC311D OC301 CT2 1.38 1 180.0 +CC321C CC311D OC301 CT2 1.23 2 180.0 +CC321C CC311D OC301 CT2 0.25 3 0.0 +CC321C CC311D OC301 CT1 1.15 1 180.0 +CC321C CC311D OC301 CT1 1.54 2 180.0 +CC321C CC311D OC301 CT1 0.39 3 0.0 + +!!O5 C1 OG CB +CT2 OC301 CC311D OC3C61 0.27 1 0.0 +CT2 OC301 CC311D OC3C61 0.22 2 0.0 +CT2 OC301 CC311D OC3C61 0.07 3 0.0 +CT1 OC301 CC311D OC3C61 0.43 1 180.0 +CT1 OC301 CC311D OC3C61 0.05 2 0.0 +CT1 OC301 CC311D OC3C61 0.56 3 180.0 + +!!C1 OG CB CG +CC311D OC301 CT1 CT3 1.52 1 180.0 +CC311D OC301 CT1 CT3 0.04 2 180.0 +CC311D OC301 CT1 CT3 0.45 3 180.0 + +!!C1 OG CB CA +CC311D OC301 CT2 CT1 2.02 1 180.0 +CC311D OC301 CT2 CT1 0.04 2 0.0 +CC311D OC301 CT2 CT1 0.97 3 180.0 +CC311D OC301 CT1 CT1 2.21 1 180.0 +CC311D OC301 CT1 CT1 0.01 2 180.0 +CC311D OC301 CT1 CT1 0.03 3 0.0 + +!!N CA CB OG +NH1 CT1 CT2 OC301 0.42 1 180.0 +NH1 CT1 CT2 OC301 0.68 2 180.0 +NH1 CT1 CT2 OC301 1.06 3 0.0 +NH1 CT1 CT1 OC301 0.47 1 0.0 +NH1 CT1 CT1 OC301 1.60 2 0.0 +NH1 CT1 CT1 OC301 0.39 3 180.0 + +NH3 CT1 CT2 OC301 0.42 1 180.0 +NH3 CT1 CT2 OC301 0.68 2 180.0 +NH3 CT1 CT2 OC301 1.06 3 0.0 +NH3 CT1 CT1 OC301 0.47 1 0.0 +NH3 CT1 CT1 OC301 1.60 2 0.0 +NH3 CT1 CT1 OC301 0.39 3 180.0 + +!!C CA CB OG +C CT1 CT2 OC301 0.41 1 180.0 +C CT1 CT2 OC301 0.32 2 180.0 +C CT1 CT2 OC301 1.19 3 180.0 +C CT1 CT1 OC301 1.03 1 0.0 +C CT1 CT1 OC301 1.41 2 0.0 +C CT1 CT1 OC301 0.66 3 0.0 + +!GALNAc +!!!C2 C1 OG CB +CC3161 CC3162 OC301 CT2 1.38 1 180.0 +CC3161 CC3162 OC301 CT2 1.23 2 180.0 +CC3161 CC3162 OC301 CT2 0.25 3 0.0 +CC3161 CC3162 OC301 CT1 1.15 1 180.0 +CC3161 CC3162 OC301 CT1 1.54 2 180.0 +CC3161 CC3162 OC301 CT1 0.39 3 0.0 + +!!O5 C1 OG CB +CT2 OC301 CC3162 OC3C61 0.27 1 0.0 +CT2 OC301 CC3162 OC3C61 0.22 2 0.0 +CT2 OC301 CC3162 OC3C61 0.07 3 0.0 +CT1 OC301 CC3162 OC3C61 0.43 1 180.0 +CT1 OC301 CC3162 OC3C61 0.05 2 0.0 +CT1 OC301 CC3162 OC3C61 0.56 3 180.0 + +!!C1 OG CB CG +CC3162 OC301 CT1 CT3 1.52 1 180.0 +CC3162 OC301 CT1 CT3 0.04 2 180.0 +CC3162 OC301 CT1 CT3 0.45 3 180.0 + +!!C1 OG CB CA +CC3162 OC301 CT2 CT1 2.02 1 180.0 +CC3162 OC301 CT2 CT1 0.04 2 0.0 +CC3162 OC301 CT2 CT1 0.97 3 180.0 +CC3162 OC301 CT1 CT1 2.21 1 180.0 +CC3162 OC301 CT1 CT1 0.01 2 180.0 +CC3162 OC301 CT1 CT1 0.03 3 0.0 + +IMPROPER + +NC2D1 CC2O1 CC311D HCP1 20.00 0 0.00 ! par22 NH1 X X H +NC2D1 CC2O1 CC3162 HCP1 20.00 0 0.00 ! par22 NH1 X X H + +CC2O1 NC2D1 CC321 OC2D1 45.0000 0 0.0000 ! O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL +CC2O1 CC321 NC2D1 OC2D1 45.0000 0 0.0000 ! O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL + + + + +* Toplogy and parameter information for water and ions. +* + +!Testcase +!test_water_ions.inp + +! IMPORTANT NOTE: this file contains NBFixes between carboxylates and sodium, +! which will only apply if the main files containing carboxylate atom types +! have been read in first! + +!references +! +!TIP3P water model +! +!W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; +!M.L. Klein; "Comparison of simple potential functions for +!simulating liquid water", J. Chem. Phys. 79 926-935 (1983). +! +!IONS +! +!Ions from Roux and coworkers +! +!Beglov, D. and Roux, B., Finite Representation of an Infinite +!Bulk System: Solvent Boundary Potential for Computer Simulations, +!Journal of Chemical Physics, 1994, 100: 9050-9063 +! +!ZINC +! +!Stote, R.H. and Karplus, M. Zinc Binding in Proteins and +!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: +!Structure, Function, and Genetics 23:12-31 (1995) + +read rtf card append +* Topology for water and ions +* +*31 1 + +MASS 1 HT 1.00800 H ! TIPS3P WATER HYDROGEN +MASS 2 HX 1.00800 H ! hydroxide hydrogen +MASS 3 OT 15.99940 O ! TIPS3P WATER OXYGEN +MASS 4 OX 15.99940 O ! hydroxide oxygen +MASS 5 LIT 6.94100 LI ! Lithium ion +MASS 6 SOD 22.98977 NA ! Sodium Ion +MASS 7 MG 24.30500 MG ! Magnesium Ion +MASS 8 POT 39.09830 K ! Potassium Ion +MASS 9 CAL 40.08000 CA ! Calcium Ion +MASS 10 RUB 85.46780 RB ! Rubidium Ion +MASS 11 CES 132.90545 CS ! Cesium Ion +MASS 12 BAR 137.32700 BA ! Barium Ion +MASS 13 ZN 65.37000 ZN ! zinc (II) cation +MASS 14 CAD 112.41100 CD ! cadmium (II) cation +MASS 15 CLA 35.45000 CL ! Chloride Ion + +default first none last none + +RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral +GROUP +ATOM OH2 OT -0.834 +ATOM H1 HT 0.417 +ATOM H2 HT 0.417 +BOND OH2 H1 OH2 H2 !H1 H2 ! the last bond is needed for shake +ANGLE H1 OH2 H2 ! required +DONOR H1 OH2 +DONOR H2 OH2 +ACCEPTOR OH2 +PATCHING FIRS NONE LAST NONE + +RESI TP3M 0.000 ! "mmff" water model, as an analog of tip3p +GROUP +ATOM OH2 OT -0.834 ! these charges are replaced by the mmff setup +ATOM H1 HT 0.417 ! these charges are replaced by the mmff setup +ATOM H2 HT 0.417 ! these charges are replaced by the mmff setup +BOND OH2 H1 OH2 H2 ! omits the H1-H2 bond, which is needed for shake with tip3p +ANGLE H1 OH2 H2 ! required +DONOR H1 OH2 +DONOR H2 OH2 +ACCEPTOR OH2 +PATCHING FIRS NONE LAST NONE + +RESI OH -1.00 ! hydroxide ion by adm.jr. +GROUP +ATOM O1 OX -1.32 +ATOM H1 HX 0.32 +BOND O1 H1 +DONOR H1 O1 +ACCEPTOR O1 + +! Ion parameters from Benoit Roux and Coworkers +! As of 8/10 new NBFIX terms required +! +RESI LIT 1.00 ! Lithium Ion +GROUP +ATOM LIT LIT 1.00 +PATCHING FIRST NONE LAST NONE + +RESI SOD 1.00 ! Sodium Ion +GROUP +ATOM SOD SOD 1.00 +PATCHING FIRST NONE LAST NONE + +RESI MG 2.00 ! Magnesium Ion +GROUP +ATOM MG MG 2.00 +PATCHING FIRST NONE LAST NONE + +RESI POT 1.00 ! Potassium Ion +GROUP +ATOM POT POT 1.00 +PATCHING FIRST NONE LAST NONE + +RESI CAL 2.00 ! Calcium Ion +GROUP +ATOM CAL CAL 2.00 +PATCHING FIRST NONE LAST NONE + +RESI RUB 1.00 ! Rubidium Ion +GROUP +ATOM RUB RUB 1.00 +PATCHING FIRST NONE LAST NONE + +RESI CES 1.00 ! Cesium Ion +GROUP +ATOM CES CES 1.00 +PATCHING FIRST NONE LAST NONE + +RESI BAR 2.00 ! Barium Ion +GROUP +ATOM BAR BAR 2.00 +PATCHING FIRST NONE LAST NONE + +RESI ZN2 2.00 ! Zinc (II) cation, Roland Stote +GROUP +ATOM ZN ZN 2.00 +PATCHING FIRST NONE LAST NONE + +RESI CD2 2.00 ! Cadmium (II) cation +GROUP +ATOM CD CAD 2.00 +PATCHING FIRST NONE LAST NONE + +RESI CLA -1.00 ! Chloride Ion +GROUP +ATOM CLA CLA -1.00 +PATCHING FIRST NONE LAST NONE + + +!read para card flex append +* Parameters for water and ions +* + +ATOMS +MASS 1 HT 1.00800 ! TIPS3P WATER HYDROGEN +MASS 2 HX 1.00800 ! hydroxide hydrogen +MASS 3 OT 15.99940 ! TIPS3P WATER OXYGEN +MASS 4 OX 15.99940 ! hydroxide oxygen +MASS 5 LIT 6.94100 ! Lithium ion +MASS 6 SOD 22.98977 ! Sodium Ion +MASS 7 MG 24.30500 ! Magnesium Ion +MASS 8 POT 39.09830 ! Potassium Ion +MASS 9 CAL 40.08000 ! Calcium Ion +MASS 10 RUB 85.46780 ! Rubidium Ion +MASS 11 CES 132.90545 ! Cesium Ion +MASS 12 BAR 137.32700 ! Barium Ion +MASS 13 ZN 65.37000 ! zinc (II) cation +MASS 14 CAD 112.41100 ! cadmium (II) cation +MASS 15 CLA 35.45000 ! Chloride Ion + +BONDS +! +!V(bond) = Kb(b - b0)**2 +! +!Kb: kcal/mole/A**2 +!b0: A +! +!atom type Kb b0 +! +HT HT 0.0 1.5139 ! from TIPS3P geometry (for SHAKE w/PARAM) +HT OT 450.0 0.9572 ! from TIPS3P geometry +OX HX 545.0 0.9700 ! hydroxide ion + +ANGLES +! +!V(angle) = Ktheta(Theta - Theta0)**2 +! +!V(Urey-Bradley) = Kub(S - S0)**2 +! +!Ktheta: kcal/mole/rad**2 +!Theta0: degrees +!Kub: kcal/mole/A**2 (Urey-Bradley) +!S0: A +! +!atom types Ktheta Theta0 Kub S0 +! +HT OT HT 55.0 104.52 ! FROM TIPS3P GEOMETRY + +DIHEDRALS +! +!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) +! +!Kchi: kcal/mole +!n: multiplicity +!delta: degrees +! +!atom types Kchi n delta +! + + +! +IMPROPER +! +!V(improper) = Kpsi(psi - psi0)**2 +! +!Kpsi: kcal/mole/rad**2 +!psi0: degrees +!note that the second column of numbers (0) is ignored +! +!atom types Kpsi psi0 +! + +NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch - +cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 + +!TIP3P LJ parameters +HT 0.0 -0.046 0.2245 +OT 0.0 -0.1521 1.7682 + +!for hydroxide +OX 0.000000 -0.120000 1.700000 ! ALLOW POL ION + ! JG 8/27/89 +HX 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC + ! same as TIP3P hydrogen, adm jr., 7/20/89 + +!ions +LIT 0.0 -0.00233 1.2975 ! Lithium + ! From S Noskov, target ddG(Li-Na) was 23-26.0 kcal/mol (see JPC B, Lamoureux&Roux,2006) +SOD 0.0 -0.0469 1.41075 ! new CHARMM Sodium + ! ddG of -18.6 kcal/mol with K+ from S. Noskov +MG 0.0 -0.0150 1.18500 ! Magnesium + ! B. Roux dA = -441.65 +POT 0.0 -0.0870 1.76375 ! Potassium + ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol +CAL 0.0 -0.120 1.367 ! Calcium + ! S. Marchand and B. Roux, dA = -384.8 kcal/mol +RUB 0.0000 -0.15 1.90 ! Rubidium + ! delta A with respect to POT is +6.0 kcal/mol in bulk water +CES 0.0 -0.1900 2.100 ! Cesium + ! delta A with respect to POT is +12.0 kcal/mol +BAR 0.0 -0.150 1.890 ! Barium + ! B. Roux, dA = dA[calcium] + 64.2 kcal/mol +ZN 0.000000 -0.250000 1.090000 ! Zinc + ! RHS March 18, 1990 +CAD 0.000000 -0.120000 1.357000 ! Cadmium + ! S. Marchand and B. Roux, from delta delta G +CLA 0.0 -0.150 2.27 ! Chloride + ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol + +NBFIX +! Emin Rmin +! (kcal/mol) (A) +SOD CLA -0.083875 3.731 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189 +POT CLA -0.114236 4.081 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189 + +!read para card flex append +* NBFix between carboxylate and sodium +* + +! These NBFixes will only apply if the main files have been read in first!!! +NBFIX +SOD OC -0.075020 3.190 ! For prot carboxylate groups +SOD OCL -0.075020 3.190 ! For lipid carboxylate groups +SOD OC2D2 -0.075020 3.190 ! For carb carboxylate groups +SOD OG2D2 -0.075020 3.190 ! For CGenFF carboxylate groups + + + +END + diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.xbgf b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.xbgf new file mode 100644 index 00000000000..497e5dac3f9 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.xbgf @@ -0,0 +1,10030 @@ +BIOGRF 332 +REMARK NATOM 3341 +FORCEFIELD DREIDING +FORMAT ATOM (a6,1x,i6,1x,a5,1x,a4,1x,a1,1x,i5,3f10.5,1x,a5,i3,i2,1x,f8.5,1x,f6.3,1x,f6.3,1x,i3,1x,a4) +ATOM 1 N MET 4 1 -11.05300 26.68000 12.74200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2 HT1 MET 4 1 -10.55700 27.13400 11.95400 HT1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3 HT2 MET 4 1 -11.56500 27.40800 13.27600 HT2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 4 HT3 MET 4 1 -11.76700 26.02800 12.33800 HT3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 5 CA MET 4 1 -10.09700 25.95400 13.63200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 6 HA MET 4 1 -9.30300 26.64600 13.88600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 7 CB MET 4 1 -10.86900 25.53000 14.91100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 8 HB1 MET 4 1 -11.36500 24.54500 14.75800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 9 HB2 MET 4 1 -11.68600 26.25800 15.12400 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 10 CG MET 4 1 -9.99300 25.50900 16.18100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 11 HG1 MET 4 1 -10.54700 26.03300 16.99400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 12 HG2 MET 4 1 -9.06800 26.10500 16.01000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 13 SD MET 4 1 -9.55500 23.85300 16.76900 SD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 14 CE MET 4 1 -11.14600 23.54300 17.59500 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 15 HE1 MET 4 1 -12.00000 23.59700 16.88800 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 16 HE2 MET 4 1 -11.32800 24.28000 18.40900 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 17 HE3 MET 4 1 -11.16100 22.53400 18.06300 HE3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 18 C MET 4 1 -9.48400 24.76900 12.89600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 19 O MET 4 1 -10.21000 23.94900 12.35200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 20 N ARG 4 2 -8.15500 24.71600 12.73800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 21 HN ARG 4 2 -7.56300 25.45700 13.11300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 22 CA ARG 4 2 -7.47700 23.80600 11.83800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 23 HA ARG 4 2 -8.17700 23.12100 11.39000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 24 CB ARG 4 2 -6.74600 24.60900 10.74500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 25 HB1 ARG 4 2 -6.24100 23.91000 10.04000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 26 HB2 ARG 4 2 -5.95600 25.21300 11.24900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 27 CG ARG 4 2 -7.63000 25.57600 9.93400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 28 HG1 ARG 4 2 -8.64200 25.66300 10.37800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 29 HG2 ARG 4 2 -7.75600 25.12400 8.92900 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 30 CD ARG 4 2 -7.01300 26.97700 9.85500 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 31 HD1 ARG 4 2 -5.90800 26.89700 9.96300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 32 HD2 ARG 4 2 -7.39600 27.63500 10.67100 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 33 NE ARG 4 2 -7.35700 27.53800 8.50400 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 34 HE ARG 4 2 -7.99300 27.04600 7.92500 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 35 CZ ARG 4 2 -6.66300 28.53200 7.93700 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 36 NH1 ARG 4 2 -5.74000 29.20400 8.61100 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 37 HH11 ARG 4 2 -5.50800 28.88700 9.52800 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 38 HH12 ARG 4 2 -5.22800 29.93500 8.18800 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 39 NH2 ARG 4 2 -6.89800 28.85200 6.66700 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 40 HH21 ARG 4 2 -7.59800 28.37200 6.15700 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 41 HH22 ARG 4 2 -6.37500 29.58500 6.24800 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 42 C ARG 4 2 -6.42800 22.99300 12.56800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 43 O ARG 4 2 -5.57700 23.54300 13.26300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 44 N ILE 4 3 -6.47400 21.65600 12.43100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 45 HN ILE 4 3 -7.15100 21.21900 11.83700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 46 CA ILE 4 3 -5.64500 20.76600 13.22900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 47 HA ILE 4 3 -4.84600 21.32000 13.69300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 48 CB ILE 4 3 -6.47500 20.07900 14.32000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 49 HB ILE 4 3 -7.21200 19.40900 13.82300 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 50 CG2 ILE 4 3 -5.54200 19.23700 15.21500 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 51 HG21 ILE 4 3 -4.69500 19.85200 15.58600 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 52 HG22 ILE 4 3 -5.12800 18.36300 14.67000 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 53 HG23 ILE 4 3 -6.09500 18.84600 16.09000 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 54 CG1 ILE 4 3 -7.30600 21.07300 15.17600 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 55 HG11 ILE 4 3 -7.82600 21.80900 14.52700 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 56 HG12 ILE 4 3 -6.63000 21.65100 15.83700 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 57 CD ILE 4 3 -8.38600 20.38800 16.02100 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 58 HD1 ILE 4 3 -7.95600 19.61600 16.69000 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 59 HD2 ILE 4 3 -9.13800 19.91200 15.35700 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 60 HD3 ILE 4 3 -8.90900 21.13100 16.65900 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 61 C ILE 4 3 -5.00600 19.70100 12.34000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 62 O ILE 4 3 -5.67100 19.16100 11.46000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 63 N ILE 4 4 -3.71100 19.36200 12.54400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 64 HN ILE 4 4 -3.16700 19.88000 13.20600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 65 CA ILE 4 4 -3.07400 18.16800 11.97200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 66 HA ILE 4 4 -3.70600 17.73900 11.20700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 67 CB ILE 4 4 -1.68900 18.44300 11.36600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 68 HB ILE 4 4 -1.05400 18.92800 12.14200 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 69 CG2 ILE 4 4 -0.99900 17.13400 10.90100 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 70 HG21 ILE 4 4 -1.62400 16.62000 10.13800 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 71 HG22 ILE 4 4 -0.81000 16.43100 11.73600 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 72 HG23 ILE 4 4 -0.01200 17.35200 10.44500 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 73 CG1 ILE 4 4 -1.80700 19.40900 10.16900 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 74 HG11 ILE 4 4 -2.48800 20.23700 10.44700 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 75 HG12 ILE 4 4 -2.27100 18.86600 9.31500 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 76 CD ILE 4 4 -0.46300 20.00600 9.73400 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 77 HD1 ILE 4 4 0.27800 19.21600 9.49500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 78 HD2 ILE 4 4 -0.03600 20.64100 10.54000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 79 HD3 ILE 4 4 -0.58700 20.63000 8.82600 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 80 C ILE 4 4 -2.91100 17.12400 13.06800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 81 O ILE 4 4 -2.47900 17.44000 14.17800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 82 N LEU 4 5 -3.23400 15.84300 12.78700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 83 HN LEU 4 5 -3.65500 15.61100 11.90300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 84 CA LEU 4 5 -2.94100 14.74600 13.69300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 85 HA LEU 4 5 -2.72700 15.14400 14.67600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 86 CB LEU 4 5 -4.12500 13.76600 13.85100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 87 HB1 LEU 4 5 -3.88000 13.03400 14.65000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 88 HB2 LEU 4 5 -4.26200 13.20200 12.89900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 89 CG LEU 4 5 -5.47300 14.43000 14.19600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 90 HG LEU 4 5 -5.76100 15.07400 13.32900 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 91 CD1 LEU 4 5 -6.53900 13.34300 14.36600 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 92 HD11 LEU 4 5 -6.27300 12.67000 15.20900 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 93 HD12 LEU 4 5 -6.61800 12.72900 13.44200 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 94 HD13 LEU 4 5 -7.53000 13.79500 14.57700 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 95 CD2 LEU 4 5 -5.43200 15.31600 15.45200 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 96 HD21 LEU 4 5 -4.57300 16.01800 15.43200 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 97 HD22 LEU 4 5 -5.36900 14.68900 16.36200 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 98 HD23 LEU 4 5 -6.35900 15.92000 15.52400 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 99 C LEU 4 5 -1.69700 13.97200 13.27600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 100 O LEU 4 5 -1.60200 13.39100 12.19200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 101 N LEU 4 6 -0.69800 13.93300 14.17000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 102 HN LEU 4 6 -0.81700 14.37100 15.06900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 103 CA LEU 4 6 0.61000 13.36900 13.92400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 104 HA LEU 4 6 0.67900 13.05700 12.89200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 105 CB LEU 4 6 1.65700 14.47100 14.22500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 106 HB1 LEU 4 6 2.03500 14.38100 15.26600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 107 HB2 LEU 4 6 1.12000 15.44800 14.18000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 108 CG LEU 4 6 2.84900 14.60300 13.25500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 109 HG LEU 4 6 3.48200 13.68800 13.31600 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 110 CD1 LEU 4 6 2.41000 14.81800 11.79600 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 111 HD11 LEU 4 6 1.68400 15.65700 11.73400 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 112 HD12 LEU 4 6 1.93500 13.91400 11.36700 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 113 HD13 LEU 4 6 3.28600 15.07900 11.16500 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 114 CD2 LEU 4 6 3.69400 15.80300 13.70800 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 115 HD21 LEU 4 6 4.04600 15.66000 14.75300 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 116 HD22 LEU 4 6 3.08600 16.73200 13.67700 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 117 HD23 LEU 4 6 4.57800 15.94200 13.05400 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 118 C LEU 4 6 0.79900 12.13100 14.79700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 119 O LEU 4 6 0.16700 11.97300 15.83800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 120 N GLY 4 7 1.63200 11.15800 14.38200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 121 HN GLY 4 7 2.16200 11.27300 13.54700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 122 CA GLY 4 7 1.89500 9.97400 15.20300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 123 HA1 GLY 4 7 1.13500 9.85600 15.96500 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 124 HA2 GLY 4 7 2.88300 10.08600 15.62600 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 125 C GLY 4 7 1.87800 8.70900 14.40400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 126 O GLY 4 7 1.37000 8.66300 13.27800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 127 N ALA 4 8 2.39200 7.61700 14.99300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 128 HN ALA 4 8 2.78500 7.69500 15.91100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 129 CA ALA 4 8 2.60600 6.32800 14.36700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 130 HA ALA 4 8 3.32100 6.49700 13.57400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 131 CB ALA 4 8 3.27600 5.40900 15.41100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 132 HB1 ALA 4 8 2.62000 5.23500 16.28900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 133 HB2 ALA 4 8 4.21500 5.87600 15.78600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 134 HB3 ALA 4 8 3.56300 4.42100 14.99400 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 135 C ALA 4 8 1.36100 5.64900 13.75200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 136 O ALA 4 8 0.20700 6.05600 13.98100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 137 N PRO 4 9 1.50000 4.60400 12.93700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 138 CD PRO 4 9 2.74400 4.25300 12.24000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 139 HD1 PRO 4 9 3.40900 3.69200 12.93500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 140 HD2 PRO 4 9 3.27500 5.15000 11.85400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 141 CA PRO 4 9 0.39100 3.74300 12.53700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 142 HA PRO 4 9 -0.31500 4.32400 11.96700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 143 CB PRO 4 9 1.08000 2.64400 11.70100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 144 HB1 PRO 4 9 0.41700 2.18500 10.94700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 145 HB2 PRO 4 9 1.47700 1.84000 12.36900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 146 CG PRO 4 9 2.29700 3.34500 11.09500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 147 HG1 PRO 4 9 3.10400 2.63300 10.81100 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 148 HG2 PRO 4 9 2.01500 3.95300 10.21200 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 149 C PRO 4 9 -0.33300 3.14700 13.73300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 150 O PRO 4 9 0.26300 2.36600 14.44400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 151 N GLY 4 10 -1.60700 3.47800 14.02300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 152 HN GLY 4 10 -2.10300 4.13200 13.46800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 153 CA GLY 4 10 -2.27100 2.87600 15.19200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 154 HA1 GLY 4 10 -1.83800 1.90600 15.41500 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 155 HA2 GLY 4 10 -3.32200 2.79100 14.96800 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 156 C GLY 4 10 -2.17200 3.68400 16.46000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 157 O GLY 4 10 -2.68400 3.28500 17.50300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 158 N ALA 4 11 -1.56400 4.88400 16.39700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 159 HN ALA 4 11 -1.00300 5.11600 15.60500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 160 CA ALA 4 11 -1.44600 5.79100 17.52800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 161 HA ALA 4 11 -0.88800 5.27400 18.29800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 162 CB ALA 4 11 -0.62400 7.02000 17.09900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 163 HB1 ALA 4 11 -1.14400 7.62900 16.33500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 164 HB2 ALA 4 11 0.36200 6.69800 16.70100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 165 HB3 ALA 4 11 -0.41500 7.66400 17.98300 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 166 C ALA 4 11 -2.76700 6.24200 18.17600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 167 O ALA 4 11 -2.81600 6.55300 19.35800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 168 N GLY 4 12 -3.88600 6.24200 17.41800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 169 HN GLY 4 12 -3.84700 5.83600 16.51700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 170 CA GLY 4 12 -5.20500 6.61600 17.94500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 171 HA1 GLY 4 12 -5.14400 6.86200 18.99700 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 172 HA2 GLY 4 12 -5.88100 5.79100 17.76800 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 173 C GLY 4 12 -5.80700 7.81500 17.27200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 174 O GLY 4 12 -6.85000 8.30200 17.68700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 175 N LYS 4 13 -5.17300 8.30700 16.19100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 176 HN LYS 4 13 -4.29900 7.92300 15.94700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 177 CA LYS 4 13 -5.57600 9.50500 15.46100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 178 HA LYS 4 13 -5.47500 10.33700 16.14700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 179 CB LYS 4 13 -4.63700 9.76300 14.25900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 180 HB1 LYS 4 13 -4.99200 10.68200 13.72700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 181 HB2 LYS 4 13 -4.72000 8.93300 13.53000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 182 CG LYS 4 13 -3.17000 10.00800 14.65900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 183 HG1 LYS 4 13 -2.74000 9.14200 15.19800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 184 HG2 LYS 4 13 -3.16100 10.86500 15.38000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 185 CD LYS 4 13 -2.30700 10.42900 13.45500 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 186 HD1 LYS 4 13 -1.32400 10.80000 13.81900 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 187 HD2 LYS 4 13 -2.81300 11.29500 12.96600 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 188 CE LYS 4 13 -2.09700 9.37100 12.38000 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 189 HE1 LYS 4 13 -1.55700 9.79300 11.50300 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 190 HE2 LYS 4 13 -3.06600 8.94900 12.03700 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 191 NZ LYS 4 13 -1.27400 8.30300 12.96300 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 192 HZ1 LYS 4 13 -1.59900 8.10400 13.92600 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 193 HZ2 LYS 4 13 -0.27200 8.62200 13.05100 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 194 HZ3 LYS 4 13 -1.27300 7.43800 12.40300 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 195 C LYS 4 13 -7.04000 9.53700 15.01300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 196 O LYS 4 13 -7.81400 10.31900 15.54600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 197 N GLY 4 14 -7.46400 8.65700 14.07400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 198 HN GLY 4 14 -6.80000 8.14300 13.55200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 199 CA GLY 4 14 -8.84700 8.57700 13.57800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 200 HA1 GLY 4 14 -8.91100 7.74300 12.89700 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 201 HA2 GLY 4 14 -9.06200 9.51100 13.07800 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 202 C GLY 4 14 -9.91700 8.37400 14.62800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 203 O GLY 4 14 -10.98000 8.98300 14.58600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 204 N THR 4 15 -9.62800 7.54000 15.64700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 205 HN THR 4 15 -8.77000 7.04300 15.64300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 206 CA THR 4 15 -10.45900 7.33100 16.83800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 207 HA THR 4 15 -11.39400 6.88900 16.52500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 208 CB THR 4 15 -9.75800 6.42900 17.85500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 209 HB THR 4 15 -8.79500 6.89400 18.17200 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 210 OG1 THR 4 15 -9.45100 5.16900 17.27600 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 211 HG1 THR 4 15 -10.29300 4.69400 17.29200 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 212 CG2 THR 4 15 -10.60500 6.15500 19.10500 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 213 HG21 THR 4 15 -11.62000 5.79400 18.83700 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 214 HG22 THR 4 15 -10.71000 7.07500 19.72000 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 215 HG23 THR 4 15 -10.12000 5.38800 19.74700 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 216 C THR 4 15 -10.79300 8.63200 17.53900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 217 O THR 4 15 -11.93400 8.92200 17.89200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 218 N GLN 4 16 -9.77500 9.48500 17.72900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 219 HN GLN 4 16 -8.85200 9.25400 17.42000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 220 CA GLN 4 16 -9.94600 10.77500 18.34600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 221 HA GLN 4 16 -10.72200 10.69800 19.09300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 222 CB GLN 4 16 -8.62700 11.18400 19.02900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 223 HB1 GLN 4 16 -8.72100 12.22200 19.40500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 224 HB2 GLN 4 16 -7.80600 11.17500 18.27500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 225 CG GLN 4 16 -8.24200 10.23300 20.19200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 226 HG1 GLN 4 16 -7.33000 10.58300 20.70700 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 227 HG2 GLN 4 16 -8.03200 9.21700 19.79300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 228 CD GLN 4 16 -9.31700 10.06100 21.26700 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 229 OE1 GLN 4 16 -9.49800 8.98100 21.80700 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 230 NE2 GLN 4 16 -10.03900 11.15500 21.60200 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 231 HE21 GLN 4 16 -10.68100 11.03800 22.35400 HE21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 232 HE22 GLN 4 16 -9.88900 12.01200 21.12900 HE22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 233 C GLN 4 16 -10.42700 11.85100 17.39200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 234 O GLN 4 16 -11.10200 12.79300 17.80700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 235 N ALA 4 17 -10.13200 11.72500 16.08700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 236 HN ALA 4 17 -9.50300 11.00000 15.79000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 237 CA ALA 4 17 -10.61300 12.59200 15.03400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 238 HA ALA 4 17 -10.22900 13.57400 15.25100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 239 CB ALA 4 17 -10.09500 12.11000 13.66400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 240 HB1 ALA 4 17 -10.54300 11.13200 13.39200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 241 HB2 ALA 4 17 -8.99100 11.98900 13.68000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 242 HB3 ALA 4 17 -10.35200 12.83200 12.86200 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 243 C ALA 4 17 -12.13000 12.71800 14.98000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 244 O ALA 4 17 -12.67500 13.81000 14.84900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 245 N GLN 4 18 -12.83600 11.58500 15.15100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 246 HN GLN 4 18 -12.33800 10.71800 15.19500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 247 CA GLN 4 18 -14.28400 11.50800 15.25200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 248 HA GLN 4 18 -14.69600 11.84400 14.31500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 249 CB GLN 4 18 -14.69500 10.04400 15.52700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 250 HB1 GLN 4 18 -15.78900 9.99200 15.73300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 251 HB2 GLN 4 18 -14.15000 9.71700 16.44200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 252 CG GLN 4 18 -14.36300 9.08600 14.35300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 253 HG1 GLN 4 18 -13.38700 9.35300 13.89300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 254 HG2 GLN 4 18 -15.13000 9.17800 13.55700 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 255 CD GLN 4 18 -14.25500 7.61000 14.76000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 256 OE1 GLN 4 18 -13.70600 6.77500 14.05900 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 257 NE2 GLN 4 18 -14.82000 7.24400 15.93400 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 258 HE21 GLN 4 18 -14.67200 6.29900 16.21700 HE21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 259 HE22 GLN 4 18 -15.19700 7.93400 16.53600 HE22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 260 C GLN 4 18 -14.87900 12.40100 16.33400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 261 O GLN 4 18 -15.81300 13.15700 16.08300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 262 N PHE 4 19 -14.29900 12.36400 17.55100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 263 HN PHE 4 19 -13.53500 11.74500 17.69800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 264 CA PHE 4 19 -14.64100 13.23900 18.66100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 265 HA PHE 4 19 -15.69700 13.12400 18.86400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 266 CB PHE 4 19 -13.86000 12.76500 19.93900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 267 HB1 PHE 4 19 -12.95400 12.20600 19.62700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 268 HB2 PHE 4 19 -14.50600 12.08100 20.52800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 269 CG PHE 4 19 -13.42200 13.89300 20.83300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 270 CD1 PHE 4 19 -14.37000 14.65600 21.53400 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 271 HD1 PHE 4 19 -15.41000 14.36100 21.52800 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 272 CE1 PHE 4 19 -13.99000 15.85300 22.15100 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 273 HE1 PHE 4 19 -14.72500 16.44600 22.67400 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 274 CZ PHE 4 19 -12.66200 16.29000 22.06700 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 275 HZ PHE 4 19 -12.36400 17.23700 22.48600 HZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 276 CD2 PHE 4 19 -12.08400 14.31800 20.79900 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 277 HD2 PHE 4 19 -11.36300 13.76700 20.21500 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 278 CE2 PHE 4 19 -11.70700 15.52100 21.40200 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 279 HE2 PHE 4 19 -10.69400 15.88400 21.32300 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 280 C PHE 4 19 -14.44800 14.72600 18.30200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 281 O PHE 4 19 -15.31800 15.56200 18.53000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 282 N ILE 4 20 -13.28400 15.09100 17.72400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 283 HN ILE 4 20 -12.58700 14.40100 17.53900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 284 CA ILE 4 20 -12.97700 16.47000 17.36000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 285 HA ILE 4 20 -13.09600 17.06700 18.25100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 286 CB ILE 4 20 -11.53500 16.60400 16.86200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 287 HB ILE 4 20 -11.39500 15.87900 16.02700 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 288 CG2 ILE 4 20 -11.25200 18.03200 16.34500 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 289 HG21 ILE 4 20 -11.41700 18.77800 17.15300 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 290 HG22 ILE 4 20 -11.90400 18.29200 15.48600 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 291 HG23 ILE 4 20 -10.19800 18.10600 16.00800 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 292 CG1 ILE 4 20 -10.51800 16.26300 17.97700 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 293 HG11 ILE 4 20 -10.96800 15.54200 18.68900 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 294 HG12 ILE 4 20 -10.29300 17.19000 18.55200 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 295 CD ILE 4 20 -9.21800 15.65500 17.43800 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 296 HD1 ILE 4 20 -8.74700 16.31500 16.68100 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 297 HD2 ILE 4 20 -9.43100 14.67300 16.96300 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 298 HD3 ILE 4 20 -8.49400 15.48600 18.26400 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 299 C ILE 4 20 -13.96800 17.00300 16.32100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 300 O ILE 4 20 -14.46600 18.12400 16.39400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 301 N MET 4 21 -14.31500 16.17100 15.33800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 302 HN MET 4 21 -13.88000 15.26900 15.28100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 303 CA MET 4 21 -15.33300 16.44300 14.34800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 304 HA MET 4 21 -15.06100 17.34700 13.81900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 305 CB MET 4 21 -15.30600 15.25200 13.37300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 306 HB1 MET 4 21 -15.39000 14.32700 13.97900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 307 HB2 MET 4 21 -14.29900 15.23100 12.89700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 308 CG MET 4 21 -16.37900 15.25500 12.27400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 309 HG1 MET 4 21 -16.30200 16.22200 11.72500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 310 HG2 MET 4 21 -17.38700 15.23000 12.74500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 311 SD MET 4 21 -16.21800 13.86600 11.10800 SD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 312 CE MET 4 21 -16.43500 12.48600 12.27700 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 313 HE1 MET 4 21 -17.29400 11.84700 11.98800 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 314 HE2 MET 4 21 -16.62500 12.83100 13.31700 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 315 HE3 MET 4 21 -15.52500 11.84500 12.29000 HE3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 316 C MET 4 21 -16.73500 16.69400 14.92200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 317 O MET 4 21 -17.30700 17.75900 14.69800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 318 N GLU 4 22 -17.32500 15.75300 15.70300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 319 HN GLU 4 22 -16.86200 14.88900 15.91300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 320 CA GLU 4 22 -18.66100 15.92200 16.28200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 321 HA GLU 4 22 -19.33800 16.13200 15.46500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 322 CB GLU 4 22 -19.17700 14.63800 17.01400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 323 HB1 GLU 4 22 -19.16200 13.78800 16.29700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 324 HB2 GLU 4 22 -20.23800 14.80100 17.30900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 325 CG GLU 4 22 -18.37300 14.22700 18.28200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 326 HG1 GLU 4 22 -18.28200 15.08500 18.97500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 327 HG2 GLU 4 22 -17.36200 13.91900 17.96300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 328 CD GLU 4 22 -18.94700 13.07800 19.11400 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 329 OE1 GLU 4 22 -19.03800 11.94300 18.58300 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 330 OE2 GLU 4 22 -19.21800 13.31600 20.32500 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 331 C GLU 4 22 -18.77700 17.11600 17.22900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 332 O GLU 4 22 -19.79000 17.81100 17.27000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 333 N LYS 4 23 -17.71700 17.38900 18.01400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 334 HN LYS 4 23 -16.91500 16.79300 17.96100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 335 CA LYS 4 23 -17.76000 18.35500 19.08800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 336 HA LYS 4 23 -18.77200 18.39200 19.47000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 337 CB LYS 4 23 -16.82900 17.86400 20.22500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 338 HB1 LYS 4 23 -15.76700 18.04100 19.95300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 339 HB2 LYS 4 23 -16.95400 16.75700 20.29300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 340 CG LYS 4 23 -17.15900 18.45700 21.60600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 341 HG1 LYS 4 23 -17.41100 17.62100 22.29800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 342 HG2 LYS 4 23 -18.06500 19.09900 21.51500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 343 CD LYS 4 23 -16.00100 19.28000 22.19400 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 344 HD1 LYS 4 23 -15.69800 20.04200 21.44100 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 345 HD2 LYS 4 23 -15.13700 18.59600 22.35500 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 346 CE LYS 4 23 -16.35500 19.99400 23.50500 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 347 HE1 LYS 4 23 -16.78500 19.25500 24.21900 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 348 HE2 LYS 4 23 -17.10100 20.79600 23.33200 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 349 NZ LYS 4 23 -15.15400 20.57500 24.13200 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 350 HZ1 LYS 4 23 -14.32000 20.50500 23.51100 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 351 HZ2 LYS 4 23 -14.94500 20.01300 24.99200 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 352 HZ3 LYS 4 23 -15.21800 21.58600 24.38100 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 353 C LYS 4 23 -17.40500 19.77100 18.64900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 354 O LYS 4 23 -17.92000 20.74800 19.19200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 355 N TYR 4 24 -16.50500 19.92700 17.65500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 356 HN TYR 4 24 -16.08400 19.12200 17.23400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 357 CA TYR 4 24 -16.04800 21.23500 17.20000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 358 HA TYR 4 24 -16.42500 22.00300 17.86300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 359 CB TYR 4 24 -14.49600 21.33300 17.19400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 360 HB1 TYR 4 24 -14.16700 22.32500 16.82300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 361 HB2 TYR 4 24 -14.06700 20.54600 16.53600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 362 CG TYR 4 24 -13.95000 21.15100 18.58300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 363 CD1 TYR 4 24 -13.90600 22.21400 19.51500 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 364 HD1 TYR 4 24 -14.26200 23.18900 19.22400 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 365 CE1 TYR 4 24 -13.42200 21.99500 20.80800 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 366 HE1 TYR 4 24 -13.41100 22.81800 21.52100 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 367 CZ TYR 4 24 -12.98500 20.72700 21.21200 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 368 OH TYR 4 24 -12.57200 20.38300 22.48500 OH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 369 HH TYR 4 24 -12.52300 21.23800 23.06400 HH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 370 CD2 TYR 4 24 -13.48900 19.89800 18.99400 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 371 HD2 TYR 4 24 -13.53000 19.07900 18.30000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 372 CE2 TYR 4 24 -13.01700 19.66800 20.27800 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 373 HE2 TYR 4 24 -12.69800 18.68900 20.58300 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 374 C TYR 4 24 -16.57600 21.61000 15.81700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 375 O TYR 4 24 -16.38700 22.73900 15.36500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 376 N GLY 4 25 -17.24300 20.68800 15.08700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 377 HN GLY 4 25 -17.34300 19.74600 15.42000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 378 CA GLY 4 25 -17.96900 21.00300 13.85200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 379 HA1 GLY 4 25 -18.36600 22.00600 13.92100 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 380 HA2 GLY 4 25 -18.74800 20.26200 13.74800 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 381 C GLY 4 25 -17.15900 20.94200 12.58300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 382 O GLY 4 25 -17.69800 20.98000 11.47900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 383 N ILE 4 26 -15.82800 20.87800 12.69800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 384 HN ILE 4 26 -15.44000 20.85700 13.61100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 385 CA ILE 4 26 -14.90900 20.87700 11.57200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 386 HA ILE 4 26 -15.26000 21.63700 10.89200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 387 CB ILE 4 26 -13.49400 21.26000 12.00800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 388 HB ILE 4 26 -12.80600 21.13700 11.13900 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 389 CG2 ILE 4 26 -13.49300 22.75600 12.39300 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 390 HG21 ILE 4 26 -14.17600 22.94200 13.25000 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 391 HG22 ILE 4 26 -13.82100 23.37500 11.53200 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 392 HG23 ILE 4 26 -12.47200 23.07200 12.68400 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 393 CG1 ILE 4 26 -12.96700 20.36600 13.16000 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 394 HG11 ILE 4 26 -13.09900 19.29600 12.88100 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 395 HG12 ILE 4 26 -13.57100 20.53700 14.07800 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 396 CD ILE 4 26 -11.48600 20.59700 13.47500 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 397 HD1 ILE 4 26 -11.32000 21.59900 13.92300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 398 HD2 ILE 4 26 -10.87600 20.51700 12.55100 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 399 HD3 ILE 4 26 -11.12300 19.83200 14.19000 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 400 C ILE 4 26 -14.86900 19.53600 10.82000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 401 O ILE 4 26 -14.90900 18.47600 11.45000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 402 N PRO 4 27 -14.78500 19.47500 9.49100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 403 CD PRO 4 27 -14.98900 20.59900 8.57500 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 404 HD1 PRO 4 27 -14.35900 21.47200 8.84500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 405 HD2 PRO 4 27 -16.06500 20.88900 8.59000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 406 CA PRO 4 27 -14.74700 18.19600 8.79000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 407 HA PRO 4 27 -15.49900 17.53900 9.20500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 408 CB PRO 4 27 -15.05500 18.57600 7.32800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 409 HB1 PRO 4 27 -16.15600 18.53400 7.16900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 410 HB2 PRO 4 27 -14.55600 17.92400 6.58400 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 411 CG PRO 4 27 -14.60900 20.03500 7.21100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 412 HG1 PRO 4 27 -13.50600 20.08800 7.07800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 413 HG2 PRO 4 27 -15.10300 20.56800 6.37300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 414 C PRO 4 27 -13.40300 17.48600 8.90100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 415 O PRO 4 27 -12.34300 18.11500 8.85600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 416 N GLN 4 28 -13.42800 16.14400 9.01000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 417 HN GLN 4 28 -14.29400 15.66900 9.12500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 418 CA GLN 4 28 -12.25200 15.30000 8.95400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 419 HA GLN 4 28 -11.43800 15.79800 9.45700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 420 CB GLN 4 28 -12.52500 13.95300 9.66800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 421 HB1 GLN 4 28 -13.34700 13.44000 9.11900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 422 HB2 GLN 4 28 -12.90700 14.16700 10.69300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 423 CG GLN 4 28 -11.30800 12.99400 9.79800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 424 HG1 GLN 4 28 -10.60100 13.36500 10.56600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 425 HG2 GLN 4 28 -10.77500 12.90200 8.83200 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 426 CD GLN 4 28 -11.80000 11.59000 10.20100 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 427 OE1 GLN 4 28 -12.96200 11.36300 10.41700 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 428 NE2 GLN 4 28 -10.83900 10.61800 10.27100 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 429 HE21 GLN 4 28 -11.18600 9.68300 10.36300 HE21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 430 HE22 GLN 4 28 -9.87400 10.81500 10.27200 HE22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 431 C GLN 4 28 -11.81300 15.04700 7.51400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 432 O GLN 4 28 -12.56200 14.57700 6.65800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 433 N ILE 4 29 -10.55100 15.37900 7.20900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 434 HN ILE 4 29 -9.97000 15.82300 7.90300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 435 CA ILE 4 29 -9.92000 15.17500 5.92500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 436 HA ILE 4 29 -10.63900 14.79800 5.21200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 437 CB ILE 4 29 -9.36300 16.49400 5.38800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 438 HB ILE 4 29 -8.65400 16.91200 6.14200 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 439 CG2 ILE 4 29 -8.61000 16.28900 4.05600 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 440 HG21 ILE 4 29 -9.29200 15.88500 3.28500 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 441 HG22 ILE 4 29 -7.75000 15.59900 4.17900 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 442 HG23 ILE 4 29 -8.20200 17.25300 3.68400 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 443 CG1 ILE 4 29 -10.51800 17.51100 5.21800 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 444 HG11 ILE 4 29 -11.03700 17.65200 6.19400 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 445 HG12 ILE 4 29 -11.27100 17.10500 4.50800 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 446 CD ILE 4 29 -10.04800 18.88400 4.73300 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 447 HD1 ILE 4 29 -9.74400 18.86200 3.66600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 448 HD2 ILE 4 29 -9.19100 19.24200 5.34200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 449 HD3 ILE 4 29 -10.87100 19.62000 4.83900 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 450 C ILE 4 29 -8.86600 14.09300 6.12200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 451 O ILE 4 29 -7.69300 14.34900 6.39200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 452 N SER 4 30 -9.29900 12.82100 6.01800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 453 HN SER 4 30 -10.26300 12.64300 5.84400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 454 CA SER 4 30 -8.45000 11.64400 6.18200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 455 HA SER 4 30 -7.57200 11.91100 6.74700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 456 CB SER 4 30 -9.17100 10.50100 6.96200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 457 HB1 SER 4 30 -10.21000 10.39500 6.57800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 458 HB2 SER 4 30 -9.24400 10.80800 8.03000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 459 OG SER 4 30 -8.50300 9.23100 6.88800 OG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 460 HG1 SER 4 30 -9.15300 8.57100 7.25600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 461 C SER 4 30 -7.98200 11.13000 4.83400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 462 O SER 4 30 -8.76700 10.67400 4.00000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 463 N THR 4 31 -6.65900 11.16500 4.57100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 464 HN THR 4 31 -6.02600 11.53100 5.25700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 465 CA THR 4 31 -6.08600 10.67900 3.31200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 466 HA THR 4 31 -6.65800 11.09300 2.49800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 467 CB THR 4 31 -4.63100 11.05200 3.07400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 468 HB THR 4 31 -4.21200 10.49800 2.19700 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 469 OG1 THR 4 31 -3.82500 10.80800 4.22100 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 470 HG1 THR 4 31 -3.04400 11.36700 4.12000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 471 CG2 THR 4 31 -4.58600 12.54600 2.75200 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 472 HG21 THR 4 31 -4.99000 13.15200 3.59100 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 473 HG22 THR 4 31 -5.19100 12.76200 1.84400 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 474 HG23 THR 4 31 -3.54700 12.87100 2.54200 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 475 C THR 4 31 -6.19100 9.19300 3.14400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 476 O THR 4 31 -6.32200 8.69000 2.03300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 477 N GLY 4 32 -6.17700 8.42800 4.24800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 478 HN GLY 4 32 -6.18400 8.89700 5.13300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 479 CA GLY 4 32 -6.31200 6.98300 4.17600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 480 HA1 GLY 4 32 -6.15300 6.59500 5.16700 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 481 HA2 GLY 4 32 -5.62100 6.60300 3.43700 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 482 C GLY 4 32 -7.68500 6.55800 3.74500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 483 O GLY 4 32 -7.84500 5.61200 2.97700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 484 N ASP 4 33 -8.71000 7.24800 4.25400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 485 HN ASP 4 33 -8.57300 7.99400 4.91200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 486 CA ASP 4 33 -10.09400 6.96000 3.95900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 487 HA ASP 4 33 -10.21800 5.88900 3.89200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 488 CB ASP 4 33 -10.97300 7.46400 5.11900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 489 HB1 ASP 4 33 -12.05100 7.29400 4.93800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 490 HB2 ASP 4 33 -10.80200 8.54400 5.30900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 491 CG ASP 4 33 -10.53400 6.65300 6.32400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 492 OD1 ASP 4 33 -10.40200 5.39700 6.18600 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 493 OD2 ASP 4 33 -10.15900 7.27000 7.34500 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 494 C ASP 4 33 -10.48500 7.45200 2.57900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 495 O ASP 4 33 -11.14700 6.72700 1.84000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 496 N MET 4 34 -9.99200 8.63100 2.14100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 497 HN MET 4 34 -9.51300 9.24000 2.77800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 498 CA MET 4 34 -10.08200 9.05500 0.74800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 499 HA MET 4 34 -11.13100 9.10200 0.49200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 500 CB MET 4 34 -9.46900 10.46000 0.53500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 501 HB1 MET 4 34 -9.39900 10.66700 -0.55800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 502 HB2 MET 4 34 -8.44000 10.48600 0.95300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 503 CG MET 4 34 -10.32600 11.57800 1.15900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 504 HG1 MET 4 34 -10.33900 11.45900 2.26500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 505 HG2 MET 4 34 -11.37300 11.43600 0.81000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 506 SD MET 4 34 -9.77900 13.25200 0.70900 SD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 507 CE MET 4 34 -8.69200 13.44600 2.14200 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 508 HE1 MET 4 34 -8.00600 12.58400 2.24200 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 509 HE2 MET 4 34 -9.28400 13.51000 3.08000 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 510 HE3 MET 4 34 -8.07300 14.36300 2.05300 HE3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 511 C MET 4 34 -9.46400 8.06600 -0.24300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 512 O MET 4 34 -10.12300 7.64500 -1.19300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 513 N LEU 4 35 -8.21000 7.61600 -0.01800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 514 HN LEU 4 35 -7.66700 7.99400 0.73600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 515 CA LEU 4 35 -7.56500 6.58500 -0.82200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 516 HA LEU 4 35 -7.53000 6.93300 -1.84500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 517 CB LEU 4 35 -6.12200 6.32300 -0.31400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 518 HB1 LEU 4 35 -5.72000 5.40000 -0.78700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 519 HB2 LEU 4 35 -6.16200 6.15400 0.78400 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 520 CG LEU 4 35 -5.10900 7.45500 -0.59900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 521 HG LEU 4 35 -5.54400 8.42700 -0.26900 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 522 CD1 LEU 4 35 -3.80900 7.21500 0.18700 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 523 HD11 LEU 4 35 -3.38500 6.22100 -0.07200 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 524 HD12 LEU 4 35 -4.00900 7.24600 1.27800 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 525 HD13 LEU 4 35 -3.05800 7.99400 -0.06200 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 526 CD2 LEU 4 35 -4.78400 7.56600 -2.09100 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 527 HD21 LEU 4 35 -5.69200 7.75900 -2.69700 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 528 HD22 LEU 4 35 -4.33800 6.61500 -2.42600 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 529 HD23 LEU 4 35 -4.05100 8.37800 -2.28000 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 530 C LEU 4 35 -8.34700 5.26400 -0.85200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 531 O LEU 4 35 -8.64600 4.71000 -1.90600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 532 N ARG 4 36 -8.75700 4.72800 0.31500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 533 HN ARG 4 36 -8.50300 5.18100 1.17300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 534 CA ARG 4 36 -9.56200 3.51600 0.39200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 535 HA ARG 4 36 -9.06800 2.74900 -0.19100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 536 CB ARG 4 36 -9.71100 3.06500 1.85800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 537 HB1 ARG 4 36 -10.58700 2.38800 1.97100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 538 HB2 ARG 4 36 -9.90700 3.97300 2.47600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 539 CG ARG 4 36 -8.48400 2.32100 2.39500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 540 HG1 ARG 4 36 -7.60800 3.00900 2.39100 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 541 HG2 ARG 4 36 -8.23500 1.48900 1.69700 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 542 CD ARG 4 36 -8.73100 1.75900 3.79700 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 543 HD1 ARG 4 36 -7.91300 1.06600 4.10900 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 544 HD2 ARG 4 36 -9.69100 1.19700 3.81200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 545 NE ARG 4 36 -8.85300 2.90000 4.75900 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 546 HE ARG 4 36 -9.70800 3.40700 4.92800 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 547 CZ ARG 4 36 -7.80000 3.48300 5.33500 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 548 NH1 ARG 4 36 -6.56300 3.13500 5.00400 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 549 HH11 ARG 4 36 -6.44700 2.44600 4.29700 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 550 HH12 ARG 4 36 -5.80300 3.41100 5.56200 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 551 NH2 ARG 4 36 -8.00500 4.39800 6.27300 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 552 HH21 ARG 4 36 -7.34500 5.10700 6.43000 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 553 HH22 ARG 4 36 -8.97500 4.77300 6.34200 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 554 C ARG 4 36 -10.98400 3.61800 -0.14500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 555 O ARG 4 36 -11.61600 2.60600 -0.46900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 556 N ALA 4 37 -11.55800 4.82600 -0.20200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 557 HN ALA 4 37 -11.11200 5.63000 0.20600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 558 CA ALA 4 37 -12.79100 5.08600 -0.89900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 559 HA ALA 4 37 -13.49100 4.29900 -0.67800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 560 CB ALA 4 37 -13.39900 6.42400 -0.44900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 561 HB1 ALA 4 37 -12.70100 7.26400 -0.65200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 562 HB2 ALA 4 37 -13.58800 6.40300 0.64700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 563 HB3 ALA 4 37 -14.35900 6.62400 -0.97100 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 564 C ALA 4 37 -12.55800 5.03100 -2.39400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 565 O ALA 4 37 -13.13100 4.16600 -3.05000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 566 N ALA 4 38 -11.64500 5.87500 -2.91500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 567 HN ALA 4 38 -11.15900 6.51800 -2.31300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 568 CA ALA 4 38 -11.25700 5.96400 -4.30900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 569 HA ALA 4 38 -12.11900 6.31300 -4.85800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 570 CB ALA 4 38 -10.11300 6.98800 -4.43700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 571 HB1 ALA 4 38 -9.23700 6.68100 -3.82500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 572 HB2 ALA 4 38 -10.44700 7.98600 -4.08000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 573 HB3 ALA 4 38 -9.78800 7.09400 -5.49400 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 574 C ALA 4 38 -10.85000 4.64400 -4.95500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 575 O ALA 4 38 -11.27700 4.31500 -6.05400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 576 N VAL 4 39 -10.05000 3.81300 -4.26800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 577 HN VAL 4 39 -9.62600 4.13900 -3.41900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 578 CA VAL 4 39 -9.69800 2.46800 -4.71200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 579 HA VAL 4 39 -9.26100 2.53400 -5.69600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 580 CB VAL 4 39 -8.66700 1.88600 -3.75000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 581 HB VAL 4 39 -9.00000 2.07800 -2.70400 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 582 CG1 VAL 4 39 -8.45600 0.37000 -3.93600 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 583 HG11 VAL 4 39 -8.21400 0.15000 -4.99800 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 584 HG12 VAL 4 39 -9.35500 -0.21200 -3.64900 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 585 HG13 VAL 4 39 -7.60400 0.02700 -3.31000 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 586 CG2 VAL 4 39 -7.33900 2.62400 -3.99600 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 587 HG21 VAL 4 39 -7.45100 3.72400 -3.90400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 588 HG22 VAL 4 39 -6.95700 2.40300 -5.01500 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 589 HG23 VAL 4 39 -6.57000 2.29400 -3.27100 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 590 C VAL 4 39 -10.89600 1.53500 -4.86300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 591 O VAL 4 39 -10.97500 0.72400 -5.78100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 592 N LYS 4 40 -11.87800 1.63600 -3.95400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 593 HN LYS 4 40 -11.84300 2.39000 -3.30300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 594 CA LYS 4 40 -13.04300 0.77500 -3.91700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 595 HA LYS 4 40 -12.75000 -0.23000 -4.19500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 596 CB LYS 4 40 -13.58700 0.79300 -2.46900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 597 HB1 LYS 4 40 -13.87200 1.84300 -2.24600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 598 HB2 LYS 4 40 -12.74500 0.51600 -1.79600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 599 CG LYS 4 40 -14.76700 -0.15300 -2.20700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 600 HG1 LYS 4 40 -14.43700 -1.20200 -2.39300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 601 HG2 LYS 4 40 -15.58200 0.04800 -2.94300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 602 CD LYS 4 40 -15.35100 -0.03200 -0.78600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 603 HD1 LYS 4 40 -14.58400 -0.31500 -0.03700 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 604 HD2 LYS 4 40 -16.16400 -0.79700 -0.72200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 605 CE LYS 4 40 -15.99100 1.33800 -0.48800 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 606 HE1 LYS 4 40 -16.93000 1.20200 0.09100 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 607 HE2 LYS 4 40 -16.23100 1.86000 -1.44100 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 608 NZ LYS 4 40 -15.09100 2.21200 0.30800 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 609 HZ1 LYS 4 40 -14.16300 2.29200 -0.16200 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 610 HZ2 LYS 4 40 -14.97800 1.82400 1.26400 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 611 HZ3 LYS 4 40 -15.51500 3.16000 0.39600 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 612 C LYS 4 40 -14.13400 1.19000 -4.89700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 613 O LYS 4 40 -14.77800 0.34300 -5.50400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 614 N SER 4 41 -14.37600 2.50400 -5.07500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 615 HN SER 4 41 -13.90000 3.21500 -4.54800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 616 CA SER 4 41 -15.27400 3.01600 -6.10700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 617 HA SER 4 41 -16.14900 2.38400 -6.16900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 618 CB SER 4 41 -15.73200 4.47600 -5.82400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 619 HB1 SER 4 41 -16.46700 4.44600 -4.98900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 620 HB2 SER 4 41 -16.25000 4.91300 -6.70800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 621 OG SER 4 41 -14.64600 5.31100 -5.41100 OG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 622 HG1 SER 4 41 -14.38700 5.87500 -6.16400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 623 C SER 4 41 -14.64600 2.99700 -7.48500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 624 O SER 4 41 -15.33600 3.09400 -8.49400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 625 N GLY 4 42 -13.30600 2.89200 -7.55700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 626 HN GLY 4 42 -12.78100 2.83800 -6.71000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 627 CA GLY 4 42 -12.55800 2.89500 -8.80700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 628 HA1 GLY 4 42 -13.08500 2.30100 -9.54000 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 629 HA2 GLY 4 42 -11.56600 2.53000 -8.58600 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 630 C GLY 4 42 -12.40400 4.28100 -9.36100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 631 O GLY 4 42 -12.31700 4.48800 -10.56900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 632 N SER 4 43 -12.32800 5.28000 -8.46600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 633 HN SER 4 43 -12.30000 5.04000 -7.49500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 634 CA SER 4 43 -12.24300 6.68900 -8.80600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 635 HA SER 4 43 -13.06700 6.92200 -9.46400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 636 CB SER 4 43 -12.27300 7.63700 -7.58000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 637 HB1 SER 4 43 -12.20200 8.69800 -7.91300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 638 HB2 SER 4 43 -11.39500 7.42300 -6.93000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 639 OG SER 4 43 -13.47500 7.46800 -6.82700 OG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 640 HG1 SER 4 43 -13.44400 8.11100 -6.10700 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 641 C SER 4 43 -10.95300 7.00000 -9.51500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 642 O SER 4 43 -9.88300 6.54600 -9.11500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 643 N GLU 4 44 -11.01600 7.80000 -10.59800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 644 HN GLU 4 44 -11.89400 8.11100 -10.94400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 645 CA GLU 4 44 -9.86100 8.10800 -11.41800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 646 HA GLU 4 44 -9.53800 7.16900 -11.82700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 647 CB GLU 4 44 -10.23600 9.04800 -12.58900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 648 HB1 GLU 4 44 -10.61500 10.01900 -12.20600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 649 HB2 GLU 4 44 -11.06600 8.56500 -13.15900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 650 CG GLU 4 44 -9.06900 9.28100 -13.58400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 651 HG1 GLU 4 44 -8.26900 9.89300 -13.11900 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 652 HG2 GLU 4 44 -9.43400 9.80700 -14.48900 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 653 CD GLU 4 44 -8.48100 7.94100 -13.99900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 654 OE1 GLU 4 44 -9.27300 7.04500 -14.39600 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 655 OE2 GLU 4 44 -7.27200 7.69400 -13.76400 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 656 C GLU 4 44 -8.67100 8.64500 -10.64300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 657 O GLU 4 44 -7.58000 8.07900 -10.64900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 658 N LEU 4 45 -8.89700 9.70500 -9.86100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 659 HN LEU 4 45 -9.77900 10.15900 -9.86800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 660 CA LEU 4 45 -7.94300 10.16300 -8.88500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 661 HA LEU 4 45 -6.95000 10.10100 -9.30900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 662 CB LEU 4 45 -8.27200 11.63100 -8.54100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 663 HB1 LEU 4 45 -9.24900 11.67300 -8.01000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 664 HB2 LEU 4 45 -8.39500 12.19700 -9.49200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 665 CG LEU 4 45 -7.21500 12.36500 -7.69800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 666 HG LEU 4 45 -7.00400 11.76700 -6.78000 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 667 CD1 LEU 4 45 -5.90500 12.56500 -8.47200 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 668 HD11 LEU 4 45 -6.09500 13.16300 -9.39000 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 669 HD12 LEU 4 45 -5.45000 11.59900 -8.76600 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 670 HD13 LEU 4 45 -5.17400 13.12000 -7.84700 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 671 CD2 LEU 4 45 -7.77200 13.72500 -7.25600 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 672 HD21 LEU 4 45 -8.71600 13.59600 -6.68600 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 673 HD22 LEU 4 45 -7.99100 14.36500 -8.13800 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 674 HD23 LEU 4 45 -7.04300 14.26100 -6.61300 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 675 C LEU 4 45 -7.98700 9.28700 -7.63200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 676 O LEU 4 45 -8.87700 9.41300 -6.79100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 677 N GLY 4 46 -7.03000 8.34500 -7.48600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 678 HN GLY 4 46 -6.37900 8.16100 -8.22800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 679 CA GLY 4 46 -6.87000 7.57700 -6.25700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 680 HA1 GLY 4 46 -7.67200 7.78600 -5.56600 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 681 HA2 GLY 4 46 -5.90900 7.85100 -5.84700 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 682 C GLY 4 46 -6.83400 6.08700 -6.43600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 683 O GLY 4 46 -6.23300 5.40000 -5.61600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 684 N LYS 4 47 -7.44800 5.51300 -7.49600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 685 HN LYS 4 47 -7.97800 6.07200 -8.13600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 686 CA LYS 4 47 -7.47800 4.06100 -7.69400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 687 HA LYS 4 47 -7.93600 3.65800 -6.80500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 688 CB LYS 4 47 -8.35200 3.61400 -8.90500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 689 HB1 LYS 4 47 -9.27500 4.23000 -8.92400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 690 HB2 LYS 4 47 -8.67400 2.56400 -8.71300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 691 CG LYS 4 47 -7.65600 3.64300 -10.28400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 692 HG1 LYS 4 47 -6.77100 2.96300 -10.23600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 693 HG2 LYS 4 47 -7.27800 4.66600 -10.49300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 694 CD LYS 4 47 -8.53800 3.11200 -11.43000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 695 HD1 LYS 4 47 -9.22900 2.34300 -11.01300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 696 HD2 LYS 4 47 -7.88900 2.58500 -12.16700 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 697 CE LYS 4 47 -9.35900 4.17800 -12.16900 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 698 HE1 LYS 4 47 -9.96200 4.77500 -11.45200 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 699 HE2 LYS 4 47 -10.04400 3.69100 -12.89900 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 700 NZ LYS 4 47 -8.46000 5.08200 -12.90900 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 701 HZ1 LYS 4 47 -7.84600 4.58800 -13.57300 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 702 HZ2 LYS 4 47 -7.87400 5.66600 -12.28300 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 703 HZ3 LYS 4 47 -8.98800 5.79400 -13.50000 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 704 C LYS 4 47 -6.11100 3.38700 -7.79800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 705 O LYS 4 47 -5.94900 2.21500 -7.46600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 706 N GLN 4 48 -5.08900 4.14400 -8.24700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 707 HN GLN 4 48 -5.27200 5.10800 -8.46100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 708 CA GLN 4 48 -3.71100 3.73500 -8.44300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 709 HA GLN 4 48 -3.69600 2.85800 -9.07800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 710 CB GLN 4 48 -2.88600 4.89500 -9.08000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 711 HB1 GLN 4 48 -1.87200 4.48700 -9.30800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 712 HB2 GLN 4 48 -2.74600 5.70700 -8.33200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 713 CG GLN 4 48 -3.43200 5.52600 -10.39300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 714 HG1 GLN 4 48 -3.80700 4.73000 -11.06800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 715 HG2 GLN 4 48 -2.58600 6.04300 -10.89800 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 716 CD GLN 4 48 -4.53300 6.57400 -10.18800 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 717 OE1 GLN 4 48 -5.03600 6.80700 -9.08500 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 718 NE2 GLN 4 48 -4.95600 7.21900 -11.29400 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 719 HE21 GLN 4 48 -5.77700 7.79500 -11.21400 HE21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 720 HE22 GLN 4 48 -4.49000 7.12500 -12.16900 HE22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 721 C GLN 4 48 -3.00100 3.37300 -7.14300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 722 O GLN 4 48 -1.94200 2.75700 -7.13200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 723 N ALA 4 49 -3.56500 3.79500 -6.00200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 724 HN ALA 4 49 -4.43300 4.29000 -6.03300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 725 CA ALA 4 49 -2.96700 3.64300 -4.70000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 726 HA ALA 4 49 -1.91700 3.89500 -4.75800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 727 CB ALA 4 49 -3.70300 4.59900 -3.76400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 728 HB1 ALA 4 49 -4.79000 4.36100 -3.73700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 729 HB2 ALA 4 49 -3.58700 5.63800 -4.13700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 730 HB3 ALA 4 49 -3.30600 4.53600 -2.72900 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 731 C ALA 4 49 -3.05900 2.26000 -4.09100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 732 O ALA 4 49 -2.35200 1.97000 -3.13000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 733 N LYS 4 50 -3.94300 1.39900 -4.62500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 734 HN LYS 4 50 -4.42000 1.67300 -5.45500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 735 CA LYS 4 50 -4.24700 0.06100 -4.14400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 736 HA LYS 4 50 -4.85000 0.15300 -3.25400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 737 CB LYS 4 50 -5.06000 -0.64200 -5.25200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 738 HB1 LYS 4 50 -4.42800 -0.71000 -6.17000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 739 HB2 LYS 4 50 -5.93000 0.00000 -5.51100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 740 CG LYS 4 50 -5.56500 -2.04600 -4.90300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 741 HG1 LYS 4 50 -6.22500 -2.02400 -4.01000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 742 HG2 LYS 4 50 -4.68900 -2.69500 -4.65000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 743 CD LYS 4 50 -6.27700 -2.64100 -6.11900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 744 HD1 LYS 4 50 -5.59300 -2.45800 -6.98600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 745 HD2 LYS 4 50 -7.22100 -2.08100 -6.30100 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 746 CE LYS 4 50 -6.52800 -4.13600 -5.98700 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 747 HE1 LYS 4 50 -7.34900 -4.34500 -5.26800 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 748 HE2 LYS 4 50 -5.60500 -4.66700 -5.66300 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 749 NZ LYS 4 50 -6.90500 -4.63900 -7.32000 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 750 HZ1 LYS 4 50 -6.08900 -4.46500 -7.94700 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 751 HZ2 LYS 4 50 -7.72900 -4.10900 -7.66500 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 752 HZ3 LYS 4 50 -7.10700 -5.65500 -7.28000 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 753 C LYS 4 50 -3.03000 -0.77000 -3.75200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 754 O LYS 4 50 -2.80700 -1.05300 -2.57800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 755 N ASP 4 51 -2.18300 -1.10200 -4.73900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 756 HN ASP 4 51 -2.38100 -0.86400 -5.69400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 757 CA ASP 4 51 -1.02100 -1.95600 -4.62500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 758 HA ASP 4 51 -1.34300 -2.91000 -4.22700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 759 CB ASP 4 51 -0.45200 -2.13300 -6.06100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 760 HB1 ASP 4 51 0.27700 -2.96300 -6.10100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 761 HB2 ASP 4 51 0.04200 -1.19300 -6.38800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 762 CG ASP 4 51 -1.58900 -2.41000 -7.03900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 763 OD1 ASP 4 51 -2.12300 -3.54500 -7.07500 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 764 OD2 ASP 4 51 -2.00400 -1.42900 -7.71100 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 765 C ASP 4 51 0.05000 -1.38300 -3.68500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 766 O ASP 4 51 0.82700 -2.08500 -3.03600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 767 N ILE 4 52 0.09800 -0.04200 -3.58100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 768 HN ILE 4 52 -0.57500 0.48100 -4.09800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 769 CA ILE 4 52 1.00000 0.69600 -2.71500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 770 HA ILE 4 52 1.97600 0.24000 -2.78400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 771 CB ILE 4 52 1.11300 2.16000 -3.14200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 772 HB ILE 4 52 0.12800 2.65900 -2.98800 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 773 CG2 ILE 4 52 2.17600 2.84500 -2.26200 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 774 HG21 ILE 4 52 3.13800 2.29500 -2.31200 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 775 HG22 ILE 4 52 1.85800 2.90100 -1.19900 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 776 HG23 ILE 4 52 2.36400 3.87900 -2.60600 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 777 CG1 ILE 4 52 1.47400 2.29500 -4.64500 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 778 HG11 ILE 4 52 0.77900 1.67900 -5.25900 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 779 HG12 ILE 4 52 2.49900 1.89500 -4.80400 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 780 CD ILE 4 52 1.39100 3.73500 -5.17400 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 781 HD1 ILE 4 52 2.10000 4.40500 -4.64600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 782 HD2 ILE 4 52 0.36000 4.12900 -5.04600 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 783 HD3 ILE 4 52 1.63200 3.75600 -6.25900 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 784 C ILE 4 52 0.57100 0.59100 -1.25200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 785 O ILE 4 52 1.39000 0.32200 -0.36700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 786 N MET 4 53 -0.74000 0.76400 -0.97300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 787 HN MET 4 53 -1.37900 0.94800 -1.72400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 788 CA MET 4 53 -1.32800 0.58400 0.34600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 789 HA MET 4 53 -0.77900 1.20400 1.04000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 790 CB MET 4 53 -2.83000 0.97600 0.37400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 791 HB1 MET 4 53 -3.25700 0.67900 1.35800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 792 HB2 MET 4 53 -3.36100 0.39100 -0.41200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 793 CG MET 4 53 -3.09100 2.48100 0.16500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 794 HG1 MET 4 53 -2.90000 2.72800 -0.90200 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 795 HG2 MET 4 53 -2.33700 3.04400 0.75700 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 796 SD MET 4 53 -4.76600 3.02000 0.64500 SD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 797 CE MET 4 53 -5.61600 2.11900 -0.68100 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 798 HE1 MET 4 53 -5.61800 1.02300 -0.49200 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 799 HE2 MET 4 53 -5.10000 2.28100 -1.65300 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 800 HE3 MET 4 53 -6.66600 2.45900 -0.79600 HE3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 801 C MET 4 53 -1.19700 -0.84500 0.85700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 802 O MET 4 53 -0.74200 -1.06300 1.98400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 803 N ASP 4 54 -1.55700 -1.83700 0.01900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 804 HN ASP 4 54 -1.99500 -1.63000 -0.86200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 805 CA ASP 4 54 -1.45400 -3.26000 0.29200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 806 HA ASP 4 54 -2.00800 -3.47300 1.19700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 807 CB ASP 4 54 -2.09600 -4.05100 -0.88900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 808 HB1 ASP 4 54 -1.87200 -5.13300 -0.79100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 809 HB2 ASP 4 54 -1.67400 -3.69600 -1.85100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 810 CG ASP 4 54 -3.62200 -3.91800 -0.96000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 811 OD1 ASP 4 54 -4.25100 -3.30700 -0.05100 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 812 OD2 ASP 4 54 -4.20700 -4.46800 -1.93300 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 813 C ASP 4 54 0.00100 -3.70000 0.56500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 814 O ASP 4 54 0.28700 -4.57000 1.38800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 815 N ALA 4 55 1.00200 -3.05200 -0.07300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 816 HN ALA 4 55 0.77000 -2.39500 -0.79100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 817 CA ALA 4 55 2.40600 -3.28900 0.20800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 818 HA ALA 4 55 2.56200 -4.35800 0.22700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 819 CB ALA 4 55 3.27500 -2.66700 -0.90700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 820 HB1 ALA 4 55 3.12900 -1.56500 -0.93800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 821 HB2 ALA 4 55 2.96000 -3.08000 -1.89000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 822 HB3 ALA 4 55 4.34900 -2.88900 -0.74600 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 823 C ALA 4 55 2.89700 -2.75600 1.55500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 824 O ALA 4 55 3.94800 -3.17800 2.04600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 825 N GLY 4 56 2.15600 -1.80800 2.16700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 826 HN GLY 4 56 1.26600 -1.57000 1.76300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 827 CA GLY 4 56 2.51200 -1.14600 3.41700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 828 HA1 GLY 4 56 3.04400 -1.83500 4.05700 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 829 HA2 GLY 4 56 1.59500 -0.78600 3.85500 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 830 C GLY 4 56 3.39000 0.05500 3.23100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 831 O GLY 4 56 4.00100 0.53000 4.18300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 832 N LYS 4 57 3.45100 0.58000 2.00100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 833 HN LYS 4 57 2.84700 0.23300 1.28500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 834 CA LYS 4 57 4.28200 1.70700 1.63500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 835 HA LYS 4 57 5.09000 1.83700 2.34300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 836 CB LYS 4 57 4.87000 1.48900 0.22000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 837 HB1 LYS 4 57 5.42600 2.40600 -0.08900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 838 HB2 LYS 4 57 4.03000 1.33500 -0.49300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 839 CG LYS 4 57 5.84100 0.30400 0.12300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 840 HG1 LYS 4 57 5.34900 -0.63000 0.47400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 841 HG2 LYS 4 57 6.69500 0.52100 0.81000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 842 CD LYS 4 57 6.34400 0.15200 -1.31900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 843 HD1 LYS 4 57 6.51100 1.18800 -1.70200 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 844 HD2 LYS 4 57 5.53200 -0.30900 -1.92900 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 845 CE LYS 4 57 7.64400 -0.63800 -1.42800 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 846 HE1 LYS 4 57 7.48300 -1.71100 -1.18600 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 847 HE2 LYS 4 57 8.41200 -0.21700 -0.74000 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 848 NZ LYS 4 57 8.15200 -0.52500 -2.81100 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 849 HZ1 LYS 4 57 8.30200 0.48500 -3.01600 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 850 HZ2 LYS 4 57 7.44500 -0.90400 -3.47300 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 851 HZ3 LYS 4 57 9.05200 -1.03400 -2.91200 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 852 C LYS 4 57 3.47200 2.99200 1.61900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 853 O LYS 4 57 2.24000 2.99500 1.69800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 854 N LEU 4 58 4.14200 4.14800 1.49600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 855 HN LEU 4 58 5.14900 4.17000 1.56000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 856 CA LEU 4 58 3.43700 5.39200 1.26000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 857 HA LEU 4 58 2.50300 5.36300 1.80300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 858 CB LEU 4 58 4.22300 6.62500 1.75000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 859 HB1 LEU 4 58 3.58500 7.53300 1.67500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 860 HB2 LEU 4 58 5.09300 6.77400 1.06900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 861 CG LEU 4 58 4.77700 6.51900 3.18200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 862 HG LEU 4 58 5.37600 5.57600 3.25900 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 863 CD1 LEU 4 58 5.74300 7.68300 3.41700 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 864 HD11 LEU 4 58 5.22500 8.65900 3.32200 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 865 HD12 LEU 4 58 6.55500 7.64200 2.65600 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 866 HD13 LEU 4 58 6.20600 7.60100 4.42100 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 867 CD2 LEU 4 58 3.68600 6.48800 4.26600 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 868 HD21 LEU 4 58 3.04800 5.58900 4.14000 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 869 HD22 LEU 4 58 3.06600 7.40300 4.19300 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 870 HD23 LEU 4 58 4.17300 6.45000 5.26400 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 871 C LEU 4 58 3.09600 5.60800 -0.21200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 872 O LEU 4 58 3.82100 5.23400 -1.13100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 873 N VAL 4 59 1.94700 6.25900 -0.46400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 874 HN VAL 4 59 1.38400 6.56000 0.29100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 875 CA VAL 4 59 1.51700 6.68600 -1.78400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 876 HA VAL 4 59 1.78900 5.93200 -2.50900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 877 CB VAL 4 59 -0.00300 6.86900 -1.79200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 878 HB VAL 4 59 -0.29000 7.47500 -0.90100 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 879 CG1 VAL 4 59 -0.54200 7.57800 -3.05100 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 880 HG11 VAL 4 59 -0.29100 6.99800 -3.96300 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 881 HG12 VAL 4 59 -0.12900 8.60300 -3.15500 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 882 HG13 VAL 4 59 -1.64800 7.67000 -2.98800 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 883 CG2 VAL 4 59 -0.64600 5.47300 -1.68700 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 884 HG21 VAL 4 59 -0.28500 4.91300 -0.80000 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 885 HG22 VAL 4 59 -0.40000 4.87400 -2.59100 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 886 HG23 VAL 4 59 -1.75000 5.56000 -1.62500 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 887 C VAL 4 59 2.26200 7.95800 -2.16300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 888 O VAL 4 59 2.61200 8.76200 -1.30200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 889 N THR 4 60 2.53100 8.16100 -3.47000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 890 HN THR 4 60 2.18500 7.53500 -4.16000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 891 CA THR 4 60 3.27900 9.28800 -4.02200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 892 HA THR 4 60 4.29500 9.22400 -3.66000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 893 CB THR 4 60 3.27300 9.28000 -5.55100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 894 HB THR 4 60 3.76100 10.19800 -5.96400 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 895 OG1 THR 4 60 1.94400 9.16700 -6.04300 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 896 HG1 THR 4 60 1.46600 9.91000 -5.65400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 897 CG2 THR 4 60 4.01300 8.05300 -6.09200 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 898 HG21 THR 4 60 3.49400 7.11600 -5.80200 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 899 HG22 THR 4 60 5.05800 8.02300 -5.72300 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 900 HG23 THR 4 60 4.03000 8.10100 -7.20400 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 901 C THR 4 60 2.72800 10.64600 -3.62400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 902 O THR 4 60 1.51900 10.87500 -3.70100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 903 N ASP 4 61 3.60800 11.59200 -3.23000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 904 HN ASP 4 61 4.58200 11.39500 -3.13100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 905 CA ASP 4 61 3.23100 12.89100 -2.70900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 906 HA ASP 4 61 2.70300 12.70600 -1.78100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 907 CB ASP 4 61 4.48700 13.73800 -2.38800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 908 HB1 ASP 4 61 4.19800 14.73200 -1.98700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 909 HB2 ASP 4 61 5.11500 13.88100 -3.29100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 910 CG ASP 4 61 5.32600 13.05500 -1.32500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 911 OD1 ASP 4 61 4.77700 12.74200 -0.23800 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 912 OD2 ASP 4 61 6.53100 12.83900 -1.57300 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 913 C ASP 4 61 2.24100 13.67600 -3.57100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 914 O ASP 4 61 1.21000 14.11100 -3.06500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 915 N GLU 4 62 2.47100 13.84000 -4.89500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 916 HN GLU 4 62 3.29500 13.47700 -5.32100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 917 CA GLU 4 62 1.57300 14.58900 -5.77200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 918 HA GLU 4 62 1.52100 15.58800 -5.36500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 919 CB GLU 4 62 2.13000 14.73700 -7.20900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 920 HB1 GLU 4 62 3.18700 15.08400 -7.16300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 921 HB2 GLU 4 62 1.55400 15.54700 -7.71700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 922 CG GLU 4 62 2.06000 13.48700 -8.12200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 923 HG1 GLU 4 62 1.02100 13.11200 -8.21300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 924 HG2 GLU 4 62 2.71600 12.67100 -7.76200 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 925 CD GLU 4 62 2.47900 13.82100 -9.55200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 926 OE1 GLU 4 62 2.06800 14.90400 -10.04100 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 927 OE2 GLU 4 62 3.18800 12.97900 -10.15200 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 928 C GLU 4 62 0.12700 14.08200 -5.80700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 929 O GLU 4 62 -0.82200 14.85500 -5.71900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 930 N LEU 4 63 -0.06000 12.74800 -5.85600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 931 HN LEU 4 63 0.75500 12.18900 -5.94500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 932 CA LEU 4 63 -1.33500 12.04900 -5.86300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 933 HA LEU 4 63 -1.90900 12.41900 -6.70100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 934 CB LEU 4 63 -1.02500 10.53900 -6.04000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 935 HB1 LEU 4 63 -0.44300 10.18200 -5.16300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 936 HB2 LEU 4 63 -0.36200 10.45000 -6.93300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 937 CG LEU 4 63 -2.20300 9.56700 -6.25700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 938 HG LEU 4 63 -2.75700 9.45600 -5.29500 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 939 CD1 LEU 4 63 -3.18800 10.04800 -7.33000 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 940 HD11 LEU 4 63 -2.65100 10.24900 -8.28200 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 941 HD12 LEU 4 63 -3.70300 10.97800 -7.00800 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 942 HD13 LEU 4 63 -3.95900 9.27100 -7.52100 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 943 CD2 LEU 4 63 -1.64400 8.19400 -6.66500 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 944 HD21 LEU 4 63 -0.93500 7.81200 -5.90200 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 945 HD22 LEU 4 63 -1.08800 8.28400 -7.62400 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 946 HD23 LEU 4 63 -2.46000 7.45600 -6.80200 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 947 C LEU 4 63 -2.14600 12.31100 -4.59800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 948 O LEU 4 63 -3.33900 12.61500 -4.63400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 949 N VAL 4 64 -1.48400 12.25800 -3.42700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 950 HN VAL 4 64 -0.51600 12.00200 -3.42200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 951 CA VAL 4 64 -2.08000 12.62200 -2.15200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 952 HA VAL 4 64 -3.04700 12.14200 -2.08700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 953 CB VAL 4 64 -1.22500 12.14800 -0.98100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 954 HB VAL 4 64 -0.22800 12.64800 -1.01200 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 955 CG1 VAL 4 64 -1.92400 12.46900 0.35000 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 956 HG11 VAL 4 64 -2.92000 11.98100 0.38600 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 957 HG12 VAL 4 64 -2.06600 13.56200 0.47900 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 958 HG13 VAL 4 64 -1.31100 12.10000 1.20000 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 959 CG2 VAL 4 64 -1.01900 10.62600 -1.07800 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 960 HG21 VAL 4 64 -0.39700 10.36600 -1.95900 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 961 HG22 VAL 4 64 -1.99600 10.10400 -1.15900 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 962 HG23 VAL 4 64 -0.49000 10.25400 -0.17400 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 963 C VAL 4 64 -2.33400 14.12700 -2.04400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 964 O VAL 4 64 -3.38500 14.56900 -1.58900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 965 N ILE 4 65 -1.37400 14.96700 -2.48300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 966 HN ILE 4 65 -0.51100 14.58700 -2.83200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 967 CA ILE 4 65 -1.48500 16.42200 -2.50300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 968 HA ILE 4 65 -1.71400 16.74200 -1.49600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 969 CB ILE 4 65 -0.16000 17.06600 -2.92300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 970 HB ILE 4 65 0.24000 16.50100 -3.79700 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 971 CG2 ILE 4 65 -0.33000 18.54500 -3.33500 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 972 HG21 ILE 4 65 -0.84100 19.09400 -2.51600 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 973 HG22 ILE 4 65 -0.92500 18.62000 -4.27000 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 974 HG23 ILE 4 65 0.66300 19.00500 -3.52000 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 975 CG1 ILE 4 65 0.85300 16.94500 -1.76200 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 976 HG11 ILE 4 65 0.84500 15.89900 -1.38300 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 977 HG12 ILE 4 65 0.53000 17.60200 -0.92700 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 978 CD ILE 4 65 2.29200 17.29000 -2.15900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 979 HD1 ILE 4 65 2.39200 18.35300 -2.45200 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 980 HD2 ILE 4 65 2.62800 16.66100 -3.01100 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 981 HD3 ILE 4 65 2.98600 17.11100 -1.30800 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 982 C ILE 4 65 -2.64500 16.91600 -3.35400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 983 O ILE 4 65 -3.35300 17.83900 -2.94900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 984 N ALA 4 66 -2.89000 16.30700 -4.53000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 985 HN ALA 4 66 -2.24700 15.62200 -4.89300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 986 CA ALA 4 66 -4.08100 16.52200 -5.32900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 987 HA ALA 4 66 -4.13800 17.57700 -5.56900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 988 CB ALA 4 66 -3.99700 15.72900 -6.64600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 989 HB1 ALA 4 66 -3.95400 14.63600 -6.45700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 990 HB2 ALA 4 66 -3.08400 16.01900 -7.20900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 991 HB3 ALA 4 66 -4.88000 15.94700 -7.28900 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 992 C ALA 4 66 -5.35800 16.20000 -4.55600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 993 O ALA 4 66 -6.15500 17.09600 -4.31500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 994 N LEU 4 67 -5.53500 14.94900 -4.06000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 995 HN LEU 4 67 -4.85900 14.24300 -4.26400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 996 CA LEU 4 67 -6.66900 14.54700 -3.21900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 997 HA LEU 4 67 -7.54400 14.53900 -3.85100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 998 CB LEU 4 67 -6.42800 13.15200 -2.56600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 999 HB1 LEU 4 67 -7.03000 13.06600 -1.63300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1000 HB2 LEU 4 67 -5.35900 13.08300 -2.27200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1001 CG LEU 4 67 -6.79300 11.91300 -3.40900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1002 HG LEU 4 67 -6.09800 11.85100 -4.28100 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1003 CD1 LEU 4 67 -6.62400 10.65500 -2.54300 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1004 HD11 LEU 4 67 -7.29000 10.71600 -1.65600 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1005 HD12 LEU 4 67 -5.57600 10.55800 -2.19100 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1006 HD13 LEU 4 67 -6.89800 9.74700 -3.12000 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1007 CD2 LEU 4 67 -8.23700 11.95800 -3.92900 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1008 HD21 LEU 4 67 -8.37500 12.79200 -4.64600 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1009 HD22 LEU 4 67 -8.94800 12.09800 -3.08800 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1010 HD23 LEU 4 67 -8.48900 11.01500 -4.45900 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1011 C LEU 4 67 -7.01700 15.50600 -2.07600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1012 O LEU 4 67 -8.18100 15.82700 -1.82700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1013 N VAL 4 68 -6.00000 15.99100 -1.34300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1014 HN VAL 4 68 -5.06900 15.67300 -1.53300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1015 CA VAL 4 68 -6.17200 16.98100 -0.29200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1016 HA VAL 4 68 -6.97400 16.64400 0.35000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1017 CB VAL 4 68 -4.91200 17.11000 0.55500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1018 HB VAL 4 68 -4.04000 17.33500 -0.10200 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1019 CG1 VAL 4 68 -5.05100 18.22200 1.61400 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1020 HG11 VAL 4 68 -5.97400 18.07400 2.21400 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1021 HG12 VAL 4 68 -5.09700 19.22600 1.14200 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1022 HG13 VAL 4 68 -4.18000 18.20700 2.30200 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1023 CG2 VAL 4 68 -4.67300 15.76800 1.26900 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1024 HG21 VAL 4 68 -4.51800 14.94200 0.54700 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1025 HG22 VAL 4 68 -5.53500 15.51600 1.92100 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1026 HG23 VAL 4 68 -3.76800 15.84400 1.90400 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1027 C VAL 4 68 -6.61500 18.33900 -0.82400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1028 O VAL 4 68 -7.53800 18.94200 -0.28600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1029 N LYS 4 69 -5.99700 18.85200 -1.90800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1030 HN LYS 4 69 -5.29300 18.32300 -2.38300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1031 CA LYS 4 69 -6.38300 20.11100 -2.53500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1032 HA LYS 4 69 -6.36500 20.87400 -1.76900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1033 CB LYS 4 69 -5.37100 20.51600 -3.63900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1034 HB1 LYS 4 69 -5.82100 21.29400 -4.29600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1035 HB2 LYS 4 69 -5.16800 19.62200 -4.27000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1036 CG LYS 4 69 -4.06600 21.07000 -3.03700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1037 HG1 LYS 4 69 -3.71900 20.35900 -2.25000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1038 HG2 LYS 4 69 -4.29700 22.03800 -2.53600 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1039 CD LYS 4 69 -2.93600 21.25900 -4.06400 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1040 HD1 LYS 4 69 -3.30100 21.92500 -4.87800 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1041 HD2 LYS 4 69 -2.73600 20.25600 -4.50800 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1042 CE LYS 4 69 -1.66500 21.83700 -3.42200 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1043 HE1 LYS 4 69 -1.39900 21.24800 -2.51700 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1044 HE2 LYS 4 69 -1.82700 22.89500 -3.12200 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1045 NZ LYS 4 69 -0.51300 21.78300 -4.35500 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1046 HZ1 LYS 4 69 -0.70700 22.36400 -5.19400 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1047 HZ2 LYS 4 69 -0.35700 20.79700 -4.65000 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1048 HZ3 LYS 4 69 0.34700 22.13600 -3.88100 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1049 C LYS 4 69 -7.81600 20.12600 -3.05600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1050 O LYS 4 69 -8.54600 21.07700 -2.77300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1051 N GLU 4 70 -8.27100 19.05400 -3.74300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1052 HN GLU 4 70 -7.64100 18.33800 -4.05500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1053 CA GLU 4 70 -9.66700 18.85900 -4.12200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1054 HA GLU 4 70 -9.94400 19.64600 -4.81300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1055 CB GLU 4 70 -9.91300 17.47000 -4.78200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1056 HB1 GLU 4 70 -10.97600 17.42600 -5.11500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1057 HB2 GLU 4 70 -9.74900 16.66700 -4.03000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1058 CG GLU 4 70 -9.03700 17.12400 -6.01100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1059 HG1 GLU 4 70 -9.32800 16.12800 -6.40300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1060 HG2 GLU 4 70 -7.96900 17.09000 -5.74400 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1061 CD GLU 4 70 -9.17900 18.10400 -7.16800 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1062 OE1 GLU 4 70 -10.24800 18.07200 -7.82700 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1063 OE2 GLU 4 70 -8.19800 18.85300 -7.41700 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1064 C GLU 4 70 -10.60500 18.92600 -2.91600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1065 O GLU 4 70 -11.61000 19.63100 -2.88300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1066 N ARG 4 71 -10.27800 18.17800 -1.84000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1067 HN ARG 4 71 -9.45700 17.60900 -1.88400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1068 CA ARG 4 71 -11.09100 18.13600 -0.64000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1069 HA ARG 4 71 -12.09100 17.91100 -0.97100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1070 CB ARG 4 71 -10.60600 17.02300 0.32700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1071 HB1 ARG 4 71 -9.58800 17.29500 0.68800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1072 HB2 ARG 4 71 -10.50000 16.08100 -0.25500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1073 CG ARG 4 71 -11.53300 16.78100 1.54300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1074 HG1 ARG 4 71 -11.58700 17.72100 2.13800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1075 HG2 ARG 4 71 -11.07500 16.01100 2.20000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1076 CD ARG 4 71 -12.95000 16.32400 1.18000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1077 HD1 ARG 4 71 -12.92100 15.27900 0.79300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1078 HD2 ARG 4 71 -13.40500 16.97000 0.39600 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1079 NE ARG 4 71 -13.79400 16.37400 2.42300 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1080 HE ARG 4 71 -13.94900 15.56400 2.97300 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1081 CZ ARG 4 71 -14.49600 17.45500 2.78300 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1082 NH1 ARG 4 71 -14.37800 18.63500 2.20200 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1083 HH11 ARG 4 71 -13.56300 18.90300 1.68300 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1084 HH12 ARG 4 71 -14.94000 19.35900 2.64700 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1085 NH2 ARG 4 71 -15.38000 17.40200 3.77000 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1086 HH21 ARG 4 71 -15.56700 16.59100 4.29300 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1087 HH22 ARG 4 71 -15.79000 18.31800 3.97200 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1088 C ARG 4 71 -11.19600 19.45100 0.12400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1089 O ARG 4 71 -12.24200 19.73400 0.71000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1090 N ILE 4 72 -10.12600 20.26400 0.14600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1091 HN ILE 4 72 -9.28900 19.97300 -0.32400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1092 CA ILE 4 72 -10.07000 21.55900 0.81500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1093 HA ILE 4 72 -10.52900 21.45300 1.78800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1094 CB ILE 4 72 -8.60400 21.96800 1.03900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1095 HB ILE 4 72 -8.04300 21.77400 0.09500 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1096 CG2 ILE 4 72 -8.44300 23.46700 1.38900 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1097 HG21 ILE 4 72 -9.00700 23.70800 2.31400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1098 HG22 ILE 4 72 -8.81800 24.11200 0.56700 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1099 HG23 ILE 4 72 -7.37500 23.72500 1.53900 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1100 CG1 ILE 4 72 -8.01700 21.07000 2.16100 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1101 HG11 ILE 4 72 -8.09200 20.00700 1.84300 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1102 HG12 ILE 4 72 -8.64600 21.18300 3.07200 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1103 CD ILE 4 72 -6.55700 21.37000 2.52200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1104 HD1 ILE 4 72 -6.47000 22.35900 3.02000 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1105 HD2 ILE 4 72 -5.92700 21.37300 1.60800 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1106 HD3 ILE 4 72 -6.16800 20.59900 3.22100 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1107 C ILE 4 72 -10.90400 22.63100 0.11000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1108 O ILE 4 72 -11.37800 23.57300 0.74400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1109 N ALA 4 73 -11.14900 22.50400 -1.21000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1110 HN ALA 4 73 -10.74300 21.75800 -1.73800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1111 CA ALA 4 73 -11.99700 23.41700 -1.96100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1112 HA ALA 4 73 -11.65200 24.42600 -1.77500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1113 CB ALA 4 73 -11.87000 23.10000 -3.46300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1114 HB1 ALA 4 73 -12.24200 22.07300 -3.67900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1115 HB2 ALA 4 73 -10.80700 23.15400 -3.78000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1116 HB3 ALA 4 73 -12.45800 23.82100 -4.06900 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1117 C ALA 4 73 -13.47900 23.38500 -1.57500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1118 O ALA 4 73 -14.19200 24.38100 -1.69700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1119 N GLN 4 74 -13.97300 22.22900 -1.09000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1120 HN GLN 4 74 -13.35900 21.44900 -1.03700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1121 CA GLN 4 74 -15.33700 22.04200 -0.61900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1122 HA GLN 4 74 -16.00400 22.24000 -1.44600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1123 CB GLN 4 74 -15.53800 20.58500 -0.12600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1124 HB1 GLN 4 74 -16.26100 20.56900 0.72200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1125 HB2 GLN 4 74 -14.56600 20.24100 0.27800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1126 CG GLN 4 74 -16.08700 19.55900 -1.14600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1127 HG1 GLN 4 74 -17.02900 19.94800 -1.58600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1128 HG2 GLN 4 74 -16.32300 18.61700 -0.60900 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1129 CD GLN 4 74 -15.13100 19.27200 -2.30300 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1130 OE1 GLN 4 74 -15.04500 20.01100 -3.26300 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1131 NE2 GLN 4 74 -14.42200 18.11500 -2.22600 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1132 HE21 GLN 4 74 -13.74800 17.99600 -2.95800 HE21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1133 HE22 GLN 4 74 -14.59400 17.47500 -1.49800 HE22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1134 C GLN 4 74 -15.72800 22.98500 0.52700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1135 O GLN 4 74 -15.02500 23.09700 1.53300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1136 N GLU 4 75 -16.89300 23.66900 0.39700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1137 HN GLU 4 75 -17.43600 23.54000 -0.42400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1138 CA GLU 4 75 -17.32300 24.76500 1.26400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1139 HA GLU 4 75 -16.58800 25.54300 1.10800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1140 CB GLU 4 75 -18.70500 25.35900 0.85900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1141 HB1 GLU 4 75 -19.53000 24.82300 1.37700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1142 HB2 GLU 4 75 -18.85800 25.20300 -0.23100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1143 CG GLU 4 75 -18.77500 26.89800 1.12100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1144 HG1 GLU 4 75 -18.71900 27.43400 0.15300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1145 HG2 GLU 4 75 -17.89300 27.19100 1.72600 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1146 CD GLU 4 75 -19.99100 27.45500 1.86500 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1147 OE1 GLU 4 75 -21.05800 26.80800 1.92200 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1148 OE2 GLU 4 75 -19.83900 28.59400 2.40100 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1149 C GLU 4 75 -17.31600 24.48700 2.76600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1150 O GLU 4 75 -17.00500 25.36600 3.57000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1151 N ASP 4 76 -17.59400 23.23300 3.18900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1152 HN ASP 4 76 -17.80900 22.52000 2.52300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1153 CA ASP 4 76 -17.51900 22.77500 4.56800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1154 HA ASP 4 76 -18.29400 23.30100 5.10800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1155 CB ASP 4 76 -17.84900 21.25300 4.63700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1156 HB1 ASP 4 76 -18.91900 21.11700 4.37000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1157 HB2 ASP 4 76 -17.69600 20.86400 5.66300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1158 CG ASP 4 76 -17.04900 20.40200 3.67100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1159 OD1 ASP 4 76 -15.89300 20.01800 3.98500 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1160 OD2 ASP 4 76 -17.58400 20.04900 2.59700 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1161 C ASP 4 76 -16.21100 23.12600 5.29900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1162 O ASP 4 76 -16.20500 23.52600 6.46600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1163 N CYS 4 77 -15.06900 23.05700 4.59100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1164 HN CYS 4 77 -15.12600 22.78500 3.62800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1165 CA CYS 4 77 -13.74100 23.31300 5.12200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1166 HA CYS 4 77 -13.64200 22.77300 6.05400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1167 CB CYS 4 77 -12.65900 22.83300 4.12600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1168 HB1 CYS 4 77 -11.65000 23.01300 4.55400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1169 HB2 CYS 4 77 -12.73900 23.42500 3.18500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1170 SG CYS 4 77 -12.83600 21.07200 3.74200 SG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1171 HG1 CYS 4 77 -14.10300 21.16400 3.34200 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1172 C CYS 4 77 -13.43800 24.77400 5.41700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1173 O CYS 4 77 -12.40800 25.10100 6.01400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1174 N ARG 4 78 -14.31800 25.72000 5.02400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1175 HN ARG 4 78 -15.15400 25.43700 4.54100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1176 CA ARG 4 78 -14.05900 27.14700 5.13900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1177 HA ARG 4 78 -13.14600 27.33400 4.58900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1178 CB ARG 4 78 -15.17700 27.99200 4.47400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1179 HB1 ARG 4 78 -15.36800 27.57800 3.45600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1180 HB2 ARG 4 78 -14.79300 29.02900 4.34100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1181 CG ARG 4 78 -16.51800 28.07000 5.23700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1182 HG1 ARG 4 78 -16.32500 28.43000 6.26800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1183 HG2 ARG 4 78 -16.97200 27.05600 5.29500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1184 CD ARG 4 78 -17.50600 29.02200 4.56500 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1185 HD1 ARG 4 78 -17.82900 28.60400 3.58600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1186 HD2 ARG 4 78 -17.02500 30.01500 4.40100 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1187 NE ARG 4 78 -18.68100 29.18700 5.49000 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1188 HE ARG 4 78 -18.91700 28.44100 6.09300 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1189 CZ ARG 4 78 -19.65900 30.05600 5.21100 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1190 NH1 ARG 4 78 -19.73600 30.63400 4.02400 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1191 HH11 ARG 4 78 -19.57000 29.92100 3.29700 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1192 HH12 ARG 4 78 -20.53200 31.16800 3.80600 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1193 NH2 ARG 4 78 -20.61000 30.29500 6.10800 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1194 HH21 ARG 4 78 -20.60700 29.77600 6.94800 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1195 HH22 ARG 4 78 -21.37000 30.86800 5.83800 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1196 C ARG 4 78 -13.80600 27.64200 6.56300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1197 O ARG 4 78 -13.05500 28.58500 6.79400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1198 N ASN 4 79 -14.40900 26.98100 7.57300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1199 HN ASN 4 79 -14.95300 26.17300 7.34300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1200 CA ASN 4 79 -14.23900 27.33100 8.97400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1201 HA ASN 4 79 -13.81400 28.32600 9.05000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1202 CB ASN 4 79 -15.60400 27.27900 9.70000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1203 HB1 ASN 4 79 -15.48500 27.12000 10.79300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1204 HB2 ASN 4 79 -16.24800 26.47900 9.28700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1205 CG ASN 4 79 -16.22600 28.65600 9.52900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1206 OD1 ASN 4 79 -15.75900 29.62300 10.10900 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1207 ND2 ASN 4 79 -17.27700 28.77400 8.68700 ND2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1208 HD21 ASN 4 79 -17.57200 29.71300 8.52000 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1209 HD22 ASN 4 79 -17.60500 27.97800 8.20100 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1210 C ASN 4 79 -13.20800 26.45400 9.66100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1211 O ASN 4 79 -13.05000 26.45700 10.88500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1212 N GLY 4 80 -12.41000 25.71300 8.88300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1213 HN GLY 4 80 -12.56500 25.67400 7.88900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1214 CA GLY 4 80 -11.38100 24.84200 9.40200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1215 HA1 GLY 4 80 -11.33200 24.89300 10.47500 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1216 HA2 GLY 4 80 -10.45800 25.09400 8.90500 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1217 C GLY 4 80 -11.67100 23.42900 9.06500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1218 O GLY 4 80 -12.65900 23.10300 8.42400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1219 N PHE 4 81 -10.76600 22.55400 9.48000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1220 HN PHE 4 81 -10.02300 22.79000 10.10100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1221 CA PHE 4 81 -10.74900 21.19900 9.02000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1222 HA PHE 4 81 -11.73300 20.76200 9.14000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1223 CB PHE 4 81 -10.28000 21.06700 7.53700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1224 HB1 PHE 4 81 -11.08000 21.44900 6.86600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1225 HB2 PHE 4 81 -10.09600 20.00400 7.27900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1226 CG PHE 4 81 -9.02400 21.86200 7.27500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1227 CD1 PHE 4 81 -9.09800 23.16600 6.75600 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1228 HD1 PHE 4 81 -10.06200 23.57200 6.48300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1229 CE1 PHE 4 81 -7.94300 23.94900 6.63300 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1230 HE1 PHE 4 81 -8.01400 24.95200 6.24300 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1231 CZ PHE 4 81 -6.70600 23.43200 7.04000 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1232 HZ PHE 4 81 -5.81900 24.04300 7.00000 HZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1233 CD2 PHE 4 81 -7.77000 21.33900 7.62300 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1234 HD2 PHE 4 81 -7.70600 20.33600 8.02000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1235 CE2 PHE 4 81 -6.61500 22.12100 7.51800 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1236 HE2 PHE 4 81 -5.65800 21.71200 7.81100 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1237 C PHE 4 81 -9.81400 20.46200 9.94000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1238 O PHE 4 81 -9.01400 21.05300 10.66700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1239 N LEU 4 82 -9.89400 19.14000 9.91400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1240 HN LEU 4 82 -10.61900 18.69100 9.38000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1241 CA LEU 4 82 -9.03800 18.27500 10.67000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1242 HA LEU 4 82 -8.32100 18.83100 11.25900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1243 CB LEU 4 82 -9.97700 17.46800 11.57300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1244 HB1 LEU 4 82 -10.75000 16.98700 10.93800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1245 HB2 LEU 4 82 -10.52200 18.18400 12.22800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1246 CG LEU 4 82 -9.34600 16.40100 12.46000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1247 HG LEU 4 82 -8.79000 15.66200 11.83400 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1248 CD1 LEU 4 82 -8.38800 16.98700 13.50000 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1249 HD11 LEU 4 82 -8.88500 17.80200 14.06700 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1250 HD12 LEU 4 82 -7.47300 17.38600 13.01300 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1251 HD13 LEU 4 82 -8.08300 16.19800 14.21800 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1252 CD2 LEU 4 82 -10.49800 15.68300 13.15600 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1253 HD21 LEU 4 82 -11.14200 15.15700 12.42000 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1254 HD22 LEU 4 82 -11.13000 16.40100 13.72000 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1255 HD23 LEU 4 82 -10.08500 14.94700 13.86500 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1256 C LEU 4 82 -8.27900 17.40400 9.69000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1257 O LEU 4 82 -8.87200 16.63900 8.93500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1258 N LEU 4 83 -6.94400 17.52400 9.63700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1259 HN LEU 4 83 -6.45500 18.12400 10.28100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1260 CA LEU 4 83 -6.11100 16.76300 8.72800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1261 HA LEU 4 83 -6.70100 16.41700 7.89200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1262 CB LEU 4 83 -4.93300 17.62200 8.19200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1263 HB1 LEU 4 83 -4.07900 16.96900 7.91200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1264 HB2 LEU 4 83 -4.58300 18.28200 9.01500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1265 CG LEU 4 83 -5.26600 18.48600 6.95600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1266 HG LEU 4 83 -6.16500 19.09900 7.19000 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1267 CD1 LEU 4 83 -4.10400 19.43600 6.63200 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1268 HD11 LEU 4 83 -3.18900 18.85200 6.39500 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1269 HD12 LEU 4 83 -3.88000 20.09400 7.49700 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1270 HD13 LEU 4 83 -4.35400 20.07000 5.75500 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1271 CD2 LEU 4 83 -5.57800 17.62900 5.72000 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1272 HD21 LEU 4 83 -6.47800 17.00400 5.88400 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1273 HD22 LEU 4 83 -4.72400 16.95700 5.49700 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1274 HD23 LEU 4 83 -5.76000 18.27400 4.83500 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1275 C LEU 4 83 -5.58800 15.51700 9.42400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1276 O LEU 4 83 -4.77300 15.58000 10.34600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1277 N ASP 4 84 -6.06700 14.33600 8.99200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1278 HN ASP 4 84 -6.70900 14.30400 8.22400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1279 CA ASP 4 84 -5.68100 13.06100 9.55900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1280 HA ASP 4 84 -5.04400 13.22200 10.42000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1281 CB ASP 4 84 -6.92700 12.27200 10.04000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1282 HB1 ASP 4 84 -7.56900 12.01500 9.17600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1283 HB2 ASP 4 84 -7.51700 12.91400 10.72700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1284 CG ASP 4 84 -6.58100 10.99100 10.79400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1285 OD1 ASP 4 84 -5.38100 10.74700 11.11200 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1286 OD2 ASP 4 84 -7.53100 10.21600 11.06400 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1287 C ASP 4 84 -4.85900 12.29900 8.52400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1288 O ASP 4 84 -5.31900 11.87700 7.46100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1289 N GLY 4 85 -3.55400 12.12600 8.79700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1290 HN GLY 4 85 -3.19800 12.52300 9.64100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1291 CA GLY 4 85 -2.70000 11.30900 7.94900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1292 HA1 GLY 4 85 -3.29400 10.51900 7.51100 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1293 HA2 GLY 4 85 -1.90300 10.94200 8.57200 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1294 C GLY 4 85 -2.05400 12.04100 6.81000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1295 O GLY 4 85 -1.36100 11.41000 6.01000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1296 N PHE 4 86 -2.25700 13.36400 6.73800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1297 HN PHE 4 86 -2.86500 13.80300 7.40000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1298 CA PHE 4 86 -1.56600 14.29200 5.87400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1299 HA PHE 4 86 -0.69400 13.80700 5.46500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1300 CB PHE 4 86 -2.49500 14.77900 4.73200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1301 HB1 PHE 4 86 -3.38000 15.30700 5.14700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1302 HB2 PHE 4 86 -2.85700 13.88700 4.19100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1303 CG PHE 4 86 -1.82600 15.68000 3.72200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1304 CD1 PHE 4 86 -1.84800 17.07700 3.87500 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1305 HD1 PHE 4 86 -2.30700 17.51200 4.74900 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1306 CE1 PHE 4 86 -1.26800 17.90900 2.91100 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1307 HE1 PHE 4 86 -1.27300 18.97900 3.04500 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1308 CZ PHE 4 86 -0.68200 17.35700 1.76700 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1309 HZ PHE 4 86 -0.22200 18.01000 1.04000 HZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1310 CD2 PHE 4 86 -1.21100 15.13900 2.58400 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1311 HD2 PHE 4 86 -1.16100 14.06800 2.47000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1312 CE2 PHE 4 86 -0.66600 15.96800 1.59500 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1313 HE2 PHE 4 86 -0.21300 15.53200 0.71800 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1314 C PHE 4 86 -1.16600 15.47700 6.74700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1315 O PHE 4 86 -1.95300 15.85400 7.61600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1316 N PRO 4 87 -0.01400 16.09800 6.57000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1317 CD PRO 4 87 0.23800 17.39200 7.18000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1318 HD1 PRO 4 87 -0.02300 17.38700 8.25800 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1319 HD2 PRO 4 87 -0.37900 18.14700 6.64800 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1320 CA PRO 4 87 1.09200 15.63900 5.74700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1321 HA PRO 4 87 0.73900 15.37500 4.76100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1322 CB PRO 4 87 2.03300 16.84100 5.69400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1323 HB1 PRO 4 87 1.75100 17.46500 4.81400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1324 HB2 PRO 4 87 3.10800 16.57400 5.61000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1325 CG PRO 4 87 1.72200 17.64300 6.95400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1326 HG1 PRO 4 87 2.31300 17.26300 7.81400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1327 HG2 PRO 4 87 1.93400 18.71900 6.79600 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1328 C PRO 4 87 1.75300 14.41700 6.34300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1329 O PRO 4 87 1.72500 14.18900 7.55000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1330 N ARG 4 88 2.29600 13.56000 5.47800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1331 HN ARG 4 88 2.16800 13.71000 4.49000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1332 CA ARG 4 88 2.89800 12.31100 5.86800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1333 HA ARG 4 88 2.75400 12.14700 6.92600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1334 CB ARG 4 88 2.24100 11.19700 5.02500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1335 HB1 ARG 4 88 2.70400 11.17000 4.01200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1336 HB2 ARG 4 88 1.17100 11.47200 4.87300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1337 CG ARG 4 88 2.28600 9.80500 5.66700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1338 HG1 ARG 4 88 3.34200 9.50900 5.86400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1339 HG2 ARG 4 88 1.87300 9.09800 4.91200 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1340 CD ARG 4 88 1.48100 9.73800 6.96400 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1341 HD1 ARG 4 88 0.54300 10.32600 6.87300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1342 HD2 ARG 4 88 2.05900 10.15300 7.82000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1343 NE ARG 4 88 1.20700 8.28300 7.19500 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1344 HE ARG 4 88 2.01800 7.71300 7.29900 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1345 CZ ARG 4 88 0.06500 7.68700 6.83300 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1346 NH1 ARG 4 88 -1.01900 8.37700 6.49000 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1347 HH11 ARG 4 88 -0.93800 9.37200 6.37500 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1348 HH12 ARG 4 88 -1.83500 7.93800 6.14500 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1349 NH2 ARG 4 88 0.02500 6.35700 6.79700 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1350 HH21 ARG 4 88 0.90400 5.89500 6.83000 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1351 HH22 ARG 4 88 -0.73500 5.94000 6.31900 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1352 C ARG 4 88 4.39000 12.31700 5.62700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1353 O ARG 4 88 5.11600 11.44500 6.10200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1354 N THR 4 89 4.86100 13.30600 4.86000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1355 HN THR 4 89 4.25800 14.02200 4.52100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1356 CA THR 4 89 6.24100 13.47600 4.46000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1357 HA THR 4 89 6.89000 12.95000 5.14400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1358 CB THR 4 89 6.50300 13.02200 3.01400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1359 HB THR 4 89 7.58400 13.14000 2.77100 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1360 OG1 THR 4 89 5.71700 13.76100 2.09000 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1361 HG1 THR 4 89 5.66600 13.25800 1.23900 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1362 CG2 THR 4 89 6.13300 11.54700 2.83400 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1363 HG21 THR 4 89 5.04000 11.39700 2.94900 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1364 HG22 THR 4 89 6.66200 10.91900 3.57900 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1365 HG23 THR 4 89 6.41600 11.20700 1.81300 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1366 C THR 4 89 6.55300 14.95700 4.57100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1367 O THR 4 89 5.64800 15.78500 4.65900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1368 N ILE 4 90 7.85000 15.32800 4.54400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1369 HN ILE 4 90 8.56400 14.64200 4.58900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1370 CA ILE 4 90 8.32600 16.70500 4.40400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1371 HA ILE 4 90 7.91900 17.27400 5.23000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1372 CB ILE 4 90 9.85800 16.76100 4.54300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1373 HB ILE 4 90 10.29700 16.08200 3.78000 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1374 CG2 ILE 4 90 10.39800 18.18000 4.25800 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1375 HG21 ILE 4 90 9.91300 18.93800 4.90800 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1376 HG22 ILE 4 90 10.21100 18.49300 3.20700 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1377 HG23 ILE 4 90 11.49400 18.22300 4.42700 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1378 CG1 ILE 4 90 10.35400 16.21600 5.91600 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1379 HG11 ILE 4 90 11.40300 15.86700 5.78100 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1380 HG12 ILE 4 90 9.75800 15.32900 6.21800 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1381 CD ILE 4 90 10.34800 17.23700 7.06100 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1382 HD1 ILE 4 90 9.34300 17.69400 7.18100 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1383 HD2 ILE 4 90 11.07900 18.05100 6.86300 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1384 HD3 ILE 4 90 10.63400 16.75700 8.02000 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1385 C ILE 4 90 7.76300 17.40300 3.13900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1386 O ILE 4 90 7.15600 18.45800 3.31300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1387 N PRO 4 91 7.80400 16.87900 1.89200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1388 CD PRO 4 91 8.67200 15.77000 1.48600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1389 HD1 PRO 4 91 8.20400 14.82300 1.81500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1390 HD2 PRO 4 91 9.69500 15.87100 1.90000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1391 CA PRO 4 91 7.20800 17.53900 0.72400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1392 HA PRO 4 91 7.71100 18.48800 0.58800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1393 CB PRO 4 91 7.43500 16.52100 -0.41100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1394 HB1 PRO 4 91 7.48300 17.00800 -1.40500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1395 HB2 PRO 4 91 6.62500 15.75400 -0.42000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1396 CG PRO 4 91 8.73200 15.80900 -0.03900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1397 HG1 PRO 4 91 8.78300 14.78900 -0.48000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1398 HG2 PRO 4 91 9.60600 16.41100 -0.36800 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1399 C PRO 4 91 5.71600 17.82300 0.81100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1400 O PRO 4 91 5.22500 18.75900 0.18500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1401 N GLN 4 92 4.94800 17.01400 1.56000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1402 HN GLN 4 92 5.35700 16.21000 1.98800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1403 CA GLN 4 92 3.53400 17.25600 1.77100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1404 HA GLN 4 92 3.08100 17.54400 0.83400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1405 CB GLN 4 92 2.84800 15.97800 2.30200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1406 HB1 GLN 4 92 1.82000 16.22500 2.64700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1407 HB2 GLN 4 92 3.42900 15.61300 3.17800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1408 CG GLN 4 92 2.75800 14.86700 1.23600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1409 HG1 GLN 4 92 3.77000 14.66400 0.83000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1410 HG2 GLN 4 92 2.11800 15.19300 0.39300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1411 CD GLN 4 92 2.18100 13.57600 1.81000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1412 OE1 GLN 4 92 1.48300 13.55500 2.82700 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1413 NE2 GLN 4 92 2.47200 12.44200 1.14200 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1414 HE21 GLN 4 92 3.26500 12.46900 0.50500 HE21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1415 HE22 GLN 4 92 2.09800 11.58200 1.46000 HE22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1416 C GLN 4 92 3.27500 18.40200 2.73500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1417 O GLN 4 92 2.27700 19.11200 2.62100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1418 N ALA 4 93 4.18200 18.60300 3.70800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1419 HN ALA 4 93 5.00000 18.03000 3.75500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1420 CA ALA 4 93 4.14500 19.70600 4.64200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1421 HA ALA 4 93 3.13700 19.81100 5.01900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1422 CB ALA 4 93 5.10800 19.41900 5.80800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1423 HB1 ALA 4 93 6.15300 19.31500 5.44700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1424 HB2 ALA 4 93 4.81100 18.48000 6.31700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1425 HB3 ALA 4 93 5.08100 20.24300 6.54900 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1426 C ALA 4 93 4.49800 21.01300 3.95300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1427 O ALA 4 93 3.77400 22.00300 4.07400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1428 N ASP 4 94 5.57900 21.01000 3.15100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1429 HN ASP 4 94 6.20000 20.22200 3.14000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1430 CA ASP 4 94 5.99700 22.10700 2.29700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1431 HA ASP 4 94 6.17800 22.96700 2.92200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1432 CB ASP 4 94 7.32900 21.73500 1.60000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1433 HB1 ASP 4 94 7.62400 22.52100 0.87400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1434 HB2 ASP 4 94 7.23100 20.77100 1.06500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1435 CG ASP 4 94 8.45300 21.60300 2.61900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1436 OD1 ASP 4 94 8.36200 22.23000 3.71100 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1437 OD2 ASP 4 94 9.42500 20.86000 2.33400 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1438 C ASP 4 94 4.88800 22.53700 1.32700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1439 O ASP 4 94 4.50500 23.70300 1.26700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1440 N ALA 4 95 4.23000 21.57800 0.64400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1441 HN ALA 4 95 4.59600 20.64600 0.65000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1442 CA ALA 4 95 3.08200 21.84000 -0.20800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1443 HA ALA 4 95 3.42500 22.50100 -0.99500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1444 CB ALA 4 95 2.61000 20.51300 -0.82500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1445 HB1 ALA 4 95 2.25600 19.82400 -0.02900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1446 HB2 ALA 4 95 3.46900 20.03500 -1.34500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1447 HB3 ALA 4 95 1.79700 20.68300 -1.55800 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1448 C ALA 4 95 1.86400 22.51100 0.44600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1449 O ALA 4 95 1.03100 23.11300 -0.24000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1450 N MET 4 96 1.71000 22.42200 1.78500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1451 HN MET 4 96 2.36900 21.88500 2.31600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1452 CA MET 4 96 0.74700 23.21700 2.53500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1453 HA MET 4 96 -0.19300 23.22700 2.00300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1454 CB MET 4 96 0.51800 22.69800 3.97500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1455 HB1 MET 4 96 -0.07900 23.45800 4.53000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1456 HB2 MET 4 96 1.49700 22.60600 4.49300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1457 CG MET 4 96 -0.22200 21.35800 4.06700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1458 HG1 MET 4 96 0.36100 20.60300 3.49200 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1459 HG2 MET 4 96 -1.21300 21.45800 3.57400 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1460 SD MET 4 96 -0.43700 20.76300 5.77400 SD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1461 CE MET 4 96 -1.37000 22.15700 6.47200 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1462 HE1 MET 4 96 -2.27200 22.37400 5.86500 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1463 HE2 MET 4 96 -0.74900 23.07800 6.51400 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1464 HE3 MET 4 96 -1.69800 21.93300 7.50800 HE3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1465 C MET 4 96 1.18900 24.66300 2.68100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1466 O MET 4 96 0.36100 25.57200 2.61100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1467 N LYS 4 97 2.50100 24.89900 2.89500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1468 HN LYS 4 97 3.15500 24.13700 2.85600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1469 CA LYS 4 97 3.09400 26.21000 3.08600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1470 HA LYS 4 97 2.60700 26.65800 3.93900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1471 CB LYS 4 97 4.61900 26.15000 3.36100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1472 HB1 LYS 4 97 4.99000 27.18300 3.53300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1473 HB2 LYS 4 97 5.15500 25.76000 2.46300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1474 CG LYS 4 97 5.01800 25.26800 4.55100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1475 HG1 LYS 4 97 5.25900 24.25100 4.16500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1476 HG2 LYS 4 97 4.17000 25.13400 5.25600 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1477 CD LYS 4 97 6.24400 25.81000 5.30500 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1478 HD1 LYS 4 97 6.98200 26.22200 4.58200 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1479 HD2 LYS 4 97 6.73700 24.94800 5.80700 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1480 CE LYS 4 97 5.84700 26.82700 6.37100 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1481 HE1 LYS 4 97 4.94000 26.46200 6.90700 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1482 HE2 LYS 4 97 5.62300 27.81600 5.91700 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1483 NZ LYS 4 97 6.90700 26.97900 7.37000 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1484 HZ1 LYS 4 97 7.72400 27.52500 7.06900 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1485 HZ2 LYS 4 97 7.23900 26.05000 7.72900 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1486 HZ3 LYS 4 97 6.49900 27.35300 8.27400 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1487 C LYS 4 97 2.85700 27.14100 1.91000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1488 O LYS 4 97 2.23400 28.19100 2.06300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1489 N GLU 4 98 3.30800 26.76200 0.69600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1490 HN GLU 4 98 3.86300 25.93000 0.57800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1491 CA GLU 4 98 3.06900 27.53800 -0.51100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1492 HA GLU 4 98 3.41700 28.54400 -0.32500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1493 CB GLU 4 98 3.86400 26.97500 -1.71100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1494 HB1 GLU 4 98 4.94500 27.15100 -1.50500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1495 HB2 GLU 4 98 3.62600 27.56000 -2.62700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1496 CG GLU 4 98 3.61700 25.47200 -2.00500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1497 HG1 GLU 4 98 3.12000 25.36100 -2.98900 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1498 HG2 GLU 4 98 2.99000 24.99300 -1.23000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1499 CD GLU 4 98 4.89400 24.64100 -2.07900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1500 OE1 GLU 4 98 5.87500 24.98100 -1.37900 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1501 OE2 GLU 4 98 4.84700 23.63600 -2.83800 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1502 C GLU 4 98 1.59900 27.66500 -0.89300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1503 O GLU 4 98 1.15400 28.70100 -1.37900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1504 N ALA 4 99 0.77300 26.63000 -0.64200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1505 HN ALA 4 99 1.14900 25.78400 -0.26800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1506 CA ALA 4 99 -0.64900 26.68800 -0.91500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1507 HA ALA 4 99 -0.78800 27.20700 -1.85500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1508 CB ALA 4 99 -1.19900 25.25600 -1.07100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1509 HB1 ALA 4 99 -1.11900 24.70400 -0.11000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1510 HB2 ALA 4 99 -0.59900 24.71400 -1.83200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1511 HB3 ALA 4 99 -2.26200 25.27800 -1.39200 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1512 C ALA 4 99 -1.46400 27.47000 0.12400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1513 O ALA 4 99 -2.69000 27.53800 0.03900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1514 N GLY 4 100 -0.81000 28.09800 1.12600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1515 HN GLY 4 100 0.18400 27.98400 1.19400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1516 CA GLY 4 100 -1.43000 29.08300 2.01500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1517 HA1 GLY 4 100 -2.18200 29.62400 1.45900 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1518 HA2 GLY 4 100 -0.63900 29.72600 2.37100 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1519 C GLY 4 100 -2.10900 28.50200 3.22700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1520 O GLY 4 100 -2.67400 29.20400 4.06600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1521 N ILE 4 101 -2.08500 27.17300 3.36400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1522 HN ILE 4 101 -1.55200 26.63400 2.70900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1523 CA ILE 4 101 -2.82800 26.45500 4.37800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1524 HA ILE 4 101 -3.74100 26.99500 4.58800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1525 CB ILE 4 101 -3.20600 25.05300 3.90600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1526 HB ILE 4 101 -2.26500 24.46300 3.79500 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1527 CG2 ILE 4 101 -4.11800 24.37900 4.95000 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1528 HG21 ILE 4 101 -5.06400 24.95100 5.05300 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1529 HG22 ILE 4 101 -3.62800 24.30900 5.94300 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1530 HG23 ILE 4 101 -4.37700 23.34900 4.62300 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1531 CG1 ILE 4 101 -3.91900 25.04600 2.53000 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1532 HG11 ILE 4 101 -3.60900 25.91100 1.90300 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1533 HG12 ILE 4 101 -5.01700 25.14100 2.68200 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1534 CD ILE 4 101 -3.61200 23.76500 1.74600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1535 HD1 ILE 4 101 -3.91800 22.86500 2.32000 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1536 HD2 ILE 4 101 -2.52000 23.70000 1.54500 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1537 HD3 ILE 4 101 -4.14800 23.76700 0.77200 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1538 C ILE 4 101 -2.00800 26.37800 5.66500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1539 O ILE 4 101 -1.07700 25.59000 5.80700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1540 N ASN 4 102 -2.31900 27.22300 6.66300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1541 HN ASN 4 102 -3.04500 27.88700 6.53000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1542 CA ASN 4 102 -1.64800 27.21600 7.95600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1543 HA ASN 4 102 -0.82200 26.51400 7.95700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1544 CB ASN 4 102 -1.14000 28.64200 8.31200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1545 HB1 ASN 4 102 -1.14300 28.81500 9.41100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1546 HB2 ASN 4 102 -1.78900 29.40800 7.84000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1547 CG ASN 4 102 0.29900 28.89200 7.84900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1548 OD1 ASN 4 102 1.03100 29.66600 8.45300 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1549 ND2 ASN 4 102 0.73800 28.23700 6.75000 ND2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1550 HD21 ASN 4 102 1.68300 28.40400 6.48700 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1551 HD22 ASN 4 102 0.14700 27.59900 6.26500 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1552 C ASN 4 102 -2.59600 26.68600 9.01900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1553 O ASN 4 102 -3.81400 26.82500 8.89600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1554 N VAL 4 103 -2.06100 26.03200 10.07000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1555 HN VAL 4 103 -1.07600 25.97800 10.20900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1556 CA VAL 4 103 -2.85600 25.37900 11.10000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1557 HA VAL 4 103 -3.90000 25.50000 10.86700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1558 CB VAL 4 103 -2.59700 23.88200 11.23600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1559 HB VAL 4 103 -3.17600 23.48700 12.10900 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1560 CG1 VAL 4 103 -3.11600 23.17800 9.97200 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1561 HG11 VAL 4 103 -2.47600 23.42800 9.10000 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1562 HG12 VAL 4 103 -4.15800 23.47700 9.75000 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1563 HG13 VAL 4 103 -3.09600 22.08200 10.12200 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1564 CG2 VAL 4 103 -1.10500 23.56700 11.47500 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1565 HG21 VAL 4 103 -0.56000 24.42200 11.92200 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1566 HG22 VAL 4 103 -0.59600 23.29100 10.53000 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1567 HG23 VAL 4 103 -1.01400 22.71400 12.18300 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1568 C VAL 4 103 -2.68700 25.99500 12.46900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1569 O VAL 4 103 -1.62500 26.48100 12.84600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1570 N ASP 4 104 -3.76200 25.93400 13.26800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1571 HN ASP 4 104 -4.60900 25.50000 12.97700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1572 CA ASP 4 104 -3.82100 26.47900 14.59900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1573 HA ASP 4 104 -3.23600 27.39100 14.64000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1574 CB ASP 4 104 -5.30500 26.78400 14.95800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1575 HB1 ASP 4 104 -5.34700 27.39100 15.88500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1576 HB2 ASP 4 104 -5.85700 25.83600 15.12000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1577 CG ASP 4 104 -6.01300 27.55400 13.85200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1578 OD1 ASP 4 104 -5.64800 28.71100 13.55900 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1579 OD2 ASP 4 104 -6.96200 26.97500 13.25000 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1580 C ASP 4 104 -3.19900 25.48600 15.58800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1581 O ASP 4 104 -2.48200 25.86600 16.50900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1582 N TYR 4 105 -3.44600 24.16900 15.39400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1583 HN TYR 4 105 -4.02800 23.87800 14.63600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1584 CA TYR 4 105 -2.88500 23.12000 16.23300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1585 HA TYR 4 105 -2.13300 23.54000 16.88400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1586 CB TYR 4 105 -3.96600 22.40900 17.08600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1587 HB1 TYR 4 105 -3.55100 21.51300 17.59800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1588 HB2 TYR 4 105 -4.79800 22.08300 16.43600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1589 CG TYR 4 105 -4.50400 23.31500 18.14800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1590 CD1 TYR 4 105 -3.89900 23.32300 19.41300 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1591 HD1 TYR 4 105 -3.04400 22.68800 19.59800 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1592 CE1 TYR 4 105 -4.40400 24.13600 20.43500 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1593 HE1 TYR 4 105 -3.95300 24.11800 21.41400 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1594 CZ TYR 4 105 -5.50600 24.96000 20.19200 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1595 OH TYR 4 105 -6.01300 25.73700 21.25100 OH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1596 HH TYR 4 105 -6.25000 25.11600 21.95900 HH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1597 CD2 TYR 4 105 -5.62000 24.13600 17.91300 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1598 HD2 TYR 4 105 -6.09500 24.12200 16.94300 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1599 CE2 TYR 4 105 -6.11300 24.96700 18.93000 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1600 HE2 TYR 4 105 -6.97600 25.59100 18.75100 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1601 C TYR 4 105 -2.19800 22.01000 15.44900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1602 O TYR 4 105 -2.62000 21.59300 14.37100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1603 N VAL 4 106 -1.13700 21.44500 16.04900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1604 HN VAL 4 106 -0.75000 21.87000 16.87300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1605 CA VAL 4 106 -0.54500 20.18300 15.64700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1606 HA VAL 4 106 -1.12700 19.73000 14.85700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1607 CB VAL 4 106 0.90100 20.32500 15.19200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1608 HB VAL 4 106 1.54100 20.60800 16.06100 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1609 CG1 VAL 4 106 1.39800 18.99300 14.59800 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1610 HG11 VAL 4 106 0.77300 18.69600 13.72900 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1611 HG12 VAL 4 106 1.37900 18.17700 15.35200 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1612 HG13 VAL 4 106 2.44500 19.10300 14.24700 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1613 CG2 VAL 4 106 0.98900 21.44500 14.14200 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1614 HG21 VAL 4 106 0.68500 22.41900 14.57800 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1615 HG22 VAL 4 106 0.33000 21.22600 13.27700 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1616 HG23 VAL 4 106 2.02500 21.55900 13.77400 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1617 C VAL 4 106 -0.60000 19.27400 16.85800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1618 O VAL 4 106 -0.08200 19.61500 17.92100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1619 N LEU 4 107 -1.27000 18.11100 16.74800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1620 HN LEU 4 107 -1.69500 17.83700 15.88100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1621 CA LEU 4 107 -1.45000 17.21500 17.87800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1622 HA LEU 4 107 -0.99000 17.63400 18.75900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1623 CB LEU 4 107 -2.94900 17.00800 18.20400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1624 HB1 LEU 4 107 -3.05300 16.31800 19.07100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1625 HB2 LEU 4 107 -3.43700 16.53300 17.32600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1626 CG LEU 4 107 -3.69200 18.32300 18.52700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1627 HG LEU 4 107 -3.48800 19.05000 17.70500 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1628 CD1 LEU 4 107 -5.20500 18.10100 18.56900 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1629 HD11 LEU 4 107 -5.48000 17.56800 19.49500 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1630 HD12 LEU 4 107 -5.54300 17.50400 17.69700 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1631 HD13 LEU 4 107 -5.73600 19.07400 18.55700 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1632 CD2 LEU 4 107 -3.22500 18.95200 19.84800 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1633 HD21 LEU 4 107 -2.14300 19.19600 19.80600 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1634 HD22 LEU 4 107 -3.39800 18.25300 20.69400 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1635 HD23 LEU 4 107 -3.78600 19.89000 20.04900 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1636 C LEU 4 107 -0.75000 15.88900 17.63400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1637 O LEU 4 107 -1.10400 15.11700 16.73900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1638 N GLU 4 108 0.28700 15.60800 18.43900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1639 HN GLU 4 108 0.54600 16.26100 19.15900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1640 CA GLU 4 108 1.11300 14.42200 18.34700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1641 HA GLU 4 108 1.09600 14.04900 17.33300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1642 CB GLU 4 108 2.56500 14.76400 18.74300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1643 HB1 GLU 4 108 2.61600 14.92800 19.84100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1644 HB2 GLU 4 108 2.83600 15.73400 18.27000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1645 CG GLU 4 108 3.63600 13.71700 18.34200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1646 HG1 GLU 4 108 3.85700 13.80400 17.25900 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1647 HG2 GLU 4 108 3.30500 12.68400 18.56600 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1648 CD GLU 4 108 4.93800 13.95400 19.10400 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1649 OE1 GLU 4 108 5.41400 15.11700 19.09600 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1650 OE2 GLU 4 108 5.46700 12.99900 19.71700 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1651 C GLU 4 108 0.59800 13.33600 19.27400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1652 O GLU 4 108 0.40100 13.55400 20.46700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1653 N PHE 4 109 0.33300 12.13000 18.74900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1654 HN PHE 4 109 0.44900 11.98300 17.76700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1655 CA PHE 4 109 -0.16500 11.02000 19.54100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1656 HA PHE 4 109 -0.51000 11.36300 20.50900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1657 CB PHE 4 109 -1.32700 10.26800 18.82600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1658 HB1 PHE 4 109 -1.57500 9.33900 19.38600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1659 HB2 PHE 4 109 -1.02900 10.00600 17.79100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1660 CG PHE 4 109 -2.56500 11.12200 18.76000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1661 CD1 PHE 4 109 -2.62400 12.25100 17.92500 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1662 HD1 PHE 4 109 -1.78900 12.51100 17.29400 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1663 CE1 PHE 4 109 -3.72800 13.10400 17.94700 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1664 HE1 PHE 4 109 -3.70200 14.00300 17.35000 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1665 CZ PHE 4 109 -4.81800 12.81600 18.77100 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1666 HZ PHE 4 109 -5.66800 13.48200 18.79500 HZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1667 CD2 PHE 4 109 -3.66900 10.83300 19.57700 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1668 HD2 PHE 4 109 -3.64100 9.97900 20.24000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1669 CE2 PHE 4 109 -4.78500 11.67900 19.58700 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1670 HE2 PHE 4 109 -5.59500 11.47800 20.26300 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1671 C PHE 4 109 0.97900 10.06100 19.80700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1672 O PHE 4 109 1.31100 9.23400 18.95200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1673 N ASP 4 110 1.59600 10.16200 21.00000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1674 HN ASP 4 110 1.27900 10.81000 21.69800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1675 CA ASP 4 110 2.75500 9.39100 21.40300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1676 HA ASP 4 110 3.40700 9.27200 20.54600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1677 CB ASP 4 110 3.50700 10.17000 22.51200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1678 HB1 ASP 4 110 2.92500 10.19800 23.45300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1679 HB2 ASP 4 110 3.61700 11.21000 22.13600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1680 CG ASP 4 110 4.92300 9.68000 22.80500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1681 OD1 ASP 4 110 5.62400 9.27900 21.85300 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1682 OD2 ASP 4 110 5.38600 9.86400 23.96700 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1683 C ASP 4 110 2.31000 8.01700 21.87000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1684 O ASP 4 110 1.51300 7.86500 22.79700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1685 N VAL 4 111 2.76300 6.97000 21.16900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1686 HN VAL 4 111 3.45500 7.11000 20.46200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1687 CA VAL 4 111 2.45000 5.59500 21.48700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1688 HA VAL 4 111 2.17900 5.53800 22.52800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1689 CB VAL 4 111 1.32200 5.00600 20.63000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1690 HB VAL 4 111 1.55600 5.18100 19.55400 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1691 CG1 VAL 4 111 1.15300 3.49100 20.87400 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1692 HG11 VAL 4 111 1.04600 3.28200 21.95900 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1693 HG12 VAL 4 111 2.03700 2.93200 20.49600 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1694 HG13 VAL 4 111 0.26000 3.10700 20.34400 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1695 CG2 VAL 4 111 0.00900 5.71100 20.99400 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1696 HG21 VAL 4 111 0.04800 6.78800 20.72300 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1697 HG22 VAL 4 111 -0.14700 5.63800 22.09200 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1698 HG23 VAL 4 111 -0.85100 5.24300 20.48400 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1699 C VAL 4 111 3.72600 4.82200 21.22400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1700 O VAL 4 111 4.27500 5.00200 20.13700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1701 N PRO 4 112 4.23400 3.97800 22.11700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1702 CD PRO 4 112 3.81900 3.89700 23.51600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1703 HD1 PRO 4 112 2.71600 3.88400 23.61500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1704 HD2 PRO 4 112 4.25100 4.76200 24.07100 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1705 CA PRO 4 112 5.39900 3.14400 21.83800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1706 HA PRO 4 112 6.19900 3.76300 21.45700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1707 CB PRO 4 112 5.72800 2.53100 23.21800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1708 HB1 PRO 4 112 6.48700 3.16600 23.72400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1709 HB2 PRO 4 112 6.12600 1.49900 23.15000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1710 CG PRO 4 112 4.41400 2.58600 23.99800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1711 HG1 PRO 4 112 3.76400 1.74800 23.66300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1712 HG2 PRO 4 112 4.55200 2.54200 25.09600 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1713 C PRO 4 112 5.12600 2.06600 20.79000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1714 O PRO 4 112 4.02800 1.49500 20.75600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1715 N ASP 4 113 6.13200 1.77400 19.94400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1716 HN ASP 4 113 6.97300 2.30900 19.97400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1717 CA ASP 4 113 6.16100 0.79600 18.87100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1718 HA ASP 4 113 5.55300 1.17500 18.06200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1719 CB ASP 4 113 7.62100 0.62300 18.38700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1720 HB1 ASP 4 113 7.75100 -0.33400 17.84200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1721 HB2 ASP 4 113 8.31800 0.63200 19.25000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1722 CG ASP 4 113 8.04800 1.71400 17.42100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1723 OD1 ASP 4 113 7.31300 2.72200 17.25500 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1724 OD2 ASP 4 113 9.13400 1.51600 16.82300 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1725 C ASP 4 113 5.60500 -0.58100 19.22600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1726 O ASP 4 113 4.84900 -1.19400 18.46400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1727 N GLU 4 114 5.93000 -1.10000 20.42600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1728 HN GLU 4 114 6.56000 -0.59000 21.04300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1729 CA GLU 4 114 5.51000 -2.39000 20.93800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1730 HA GLU 4 114 5.93600 -3.14600 20.29600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1731 CB GLU 4 114 6.04000 -2.59500 22.38300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1732 HB1 GLU 4 114 5.67000 -3.57400 22.76000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1733 HB2 GLU 4 114 5.63300 -1.79800 23.04600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1734 CG GLU 4 114 7.58900 -2.61300 22.51900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1735 HG1 GLU 4 114 8.05400 -3.15800 21.67500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1736 HG2 GLU 4 114 7.86700 -3.12400 23.46400 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1737 CD GLU 4 114 8.25400 -1.23900 22.60000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1738 OE1 GLU 4 114 7.53900 -0.21700 22.45800 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1739 OE2 GLU 4 114 9.48700 -1.22100 22.83400 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1740 C GLU 4 114 3.99700 -2.60000 20.93900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1741 O GLU 4 114 3.48900 -3.70500 20.75700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1742 N LEU 4 115 3.22100 -1.51500 21.11700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1743 HN LEU 4 115 3.67200 -0.62200 21.20400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1744 CA LEU 4 115 1.77200 -1.55100 21.17100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1745 HA LEU 4 115 1.45300 -2.45700 21.66900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1746 CB LEU 4 115 1.24400 -0.31300 21.94900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1747 HB1 LEU 4 115 0.22600 -0.04200 21.59400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1748 HB2 LEU 4 115 1.91100 0.54700 21.71700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1749 CG LEU 4 115 1.14600 -0.47100 23.48300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1750 HG LEU 4 115 0.34600 -1.21900 23.70200 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1751 CD1 LEU 4 115 2.43700 -0.97700 24.14500 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1752 HD11 LEU 4 115 3.30300 -0.34800 23.85000 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1753 HD12 LEU 4 115 2.65500 -2.02300 23.83900 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1754 HD13 LEU 4 115 2.34700 -0.95400 25.25100 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1755 CD2 LEU 4 115 0.73200 0.87400 24.09800 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1756 HD21 LEU 4 115 -0.22800 1.22600 23.67100 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1757 HD22 LEU 4 115 1.51100 1.63600 23.88200 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1758 HD23 LEU 4 115 0.63000 0.78600 25.20100 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1759 C LEU 4 115 1.11900 -1.56400 19.79000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1760 O LEU 4 115 -0.08400 -1.79900 19.66300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1761 N ILE 4 116 1.86600 -1.28300 18.70700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1762 HN ILE 4 116 2.85900 -1.14200 18.80200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1763 CA ILE 4 116 1.28600 -1.02800 17.39700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1764 HA ILE 4 116 0.46700 -0.33900 17.53800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1765 CB ILE 4 116 2.28700 -0.36200 16.46000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1766 HB ILE 4 116 3.19000 -1.01500 16.37000 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1767 CG2 ILE 4 116 1.67900 -0.20600 15.05100 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1768 HG21 ILE 4 116 0.65000 0.19700 15.13500 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1769 HG22 ILE 4 116 1.62800 -1.18100 14.53200 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1770 HG23 ILE 4 116 2.29600 0.48800 14.44200 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1771 CG1 ILE 4 116 2.78400 1.00300 17.00600 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1772 HG11 ILE 4 116 3.43100 1.46900 16.22700 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1773 HG12 ILE 4 116 3.44600 0.82300 17.88300 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1774 CD ILE 4 116 1.71200 2.01500 17.43100 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1775 HD1 ILE 4 116 1.36500 1.78300 18.46000 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1776 HD2 ILE 4 116 0.84900 2.00400 16.74000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1777 HD3 ILE 4 116 2.16000 3.03400 17.44500 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1778 C ILE 4 116 0.65500 -2.24500 16.72700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1779 O ILE 4 116 -0.46200 -2.16400 16.20900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1780 N VAL 4 117 1.33600 -3.41100 16.71400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1781 HN VAL 4 117 2.21900 -3.45800 17.17500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1782 CA VAL 4 117 0.85300 -4.61800 16.04200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1783 HA VAL 4 117 0.65400 -4.35000 15.01400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1784 CB VAL 4 117 1.89200 -5.74000 16.01400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1785 HB VAL 4 117 2.19100 -6.00100 17.05700 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1786 CG1 VAL 4 117 1.32900 -7.00300 15.32500 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1787 HG11 VAL 4 117 0.93900 -6.76400 14.31500 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1788 HG12 VAL 4 117 0.50900 -7.46100 15.91900 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1789 HG13 VAL 4 117 2.12000 -7.77600 15.21800 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1790 CG2 VAL 4 117 3.13500 -5.25300 15.23800 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1791 HG21 VAL 4 117 3.60000 -4.37000 15.72400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1792 HG22 VAL 4 117 2.85700 -4.98400 14.19600 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1793 HG23 VAL 4 117 3.88800 -6.06600 15.19700 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1794 C VAL 4 117 -0.48600 -5.10200 16.59200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1795 O VAL 4 117 -1.47100 -5.14900 15.85300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1796 N ASP 4 118 -0.58600 -5.40200 17.90800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1797 HN ASP 4 118 0.21600 -5.40000 18.50000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1798 CA ASP 4 118 -1.82400 -5.83400 18.54100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1799 HA ASP 4 118 -2.14400 -6.72600 18.02200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1800 CB ASP 4 118 -1.62700 -6.13700 20.04800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1801 HB1 ASP 4 118 -2.56800 -5.97300 20.61400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1802 HB2 ASP 4 118 -0.83200 -5.50900 20.49300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1803 CG ASP 4 118 -1.33700 -7.60400 20.29300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1804 OD1 ASP 4 118 -2.06000 -8.44400 19.69600 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1805 OD2 ASP 4 118 -0.53600 -7.87600 21.21400 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1806 C ASP 4 118 -2.99200 -4.85700 18.41100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1807 O ASP 4 118 -4.14600 -5.27400 18.32000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1808 N ARG 4 119 -2.71700 -3.53400 18.37700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1809 HN ARG 4 119 -1.77000 -3.23300 18.47500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1810 CA ARG 4 119 -3.72100 -2.51500 18.11400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1811 HA ARG 4 119 -4.54400 -2.65700 18.79400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1812 CB ARG 4 119 -3.14800 -1.09100 18.29100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1813 HB1 ARG 4 119 -3.77900 -0.36300 17.72800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1814 HB2 ARG 4 119 -2.12400 -1.05600 17.85500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1815 CG ARG 4 119 -3.11800 -0.59600 19.74400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1816 HG1 ARG 4 119 -2.37600 -1.18600 20.32500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1817 HG2 ARG 4 119 -4.12200 -0.76000 20.19700 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1818 CD ARG 4 119 -2.77200 0.89100 19.77700 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1819 HD1 ARG 4 119 -3.51600 1.44300 19.15400 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1820 HD2 ARG 4 119 -1.74500 1.06800 19.38200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1821 NE ARG 4 119 -2.86100 1.34800 21.19400 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1822 HE ARG 4 119 -2.76900 0.68600 21.92700 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1823 CZ ARG 4 119 -2.98400 2.63100 21.55100 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1824 NH1 ARG 4 119 -3.02900 3.61200 20.65600 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1825 HH11 ARG 4 119 -2.91100 3.39600 19.69500 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1826 HH12 ARG 4 119 -3.06200 4.54900 20.99500 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1827 NH2 ARG 4 119 -3.06200 2.94700 22.83600 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1828 HH21 ARG 4 119 -3.04900 2.26900 23.55200 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1829 HH22 ARG 4 119 -3.05300 3.93400 23.08200 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1830 C ARG 4 119 -4.28500 -2.56400 16.70200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1831 O ARG 4 119 -5.45100 -2.27000 16.44500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1832 N ILE 4 120 -3.44700 -2.86900 15.71000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1833 HN ILE 4 120 -2.48800 -3.08900 15.90400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1834 CA ILE 4 120 -3.88800 -2.89300 14.33400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1835 HA ILE 4 120 -4.69400 -2.18300 14.21400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1836 CB ILE 4 120 -2.79200 -2.37600 13.40900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1837 HB ILE 4 120 -1.81900 -2.84600 13.68200 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1838 CG2 ILE 4 120 -3.14700 -2.73200 11.95900 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1839 HG21 ILE 4 120 -4.18400 -2.41400 11.72900 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1840 HG22 ILE 4 120 -3.07600 -3.83100 11.79800 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1841 HG23 ILE 4 120 -2.46600 -2.25300 11.23900 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1842 CG1 ILE 4 120 -2.69200 -0.83900 13.62500 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1843 HG11 ILE 4 120 -2.39400 -0.65800 14.68500 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1844 HG12 ILE 4 120 -3.70700 -0.40500 13.48600 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1845 CD ILE 4 120 -1.70200 -0.10700 12.71200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1846 HD1 ILE 4 120 -1.97200 -0.23300 11.64900 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1847 HD2 ILE 4 120 -0.67300 -0.49500 12.88400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1848 HD3 ILE 4 120 -1.70200 0.97300 12.95000 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1849 C ILE 4 120 -4.55100 -4.21900 13.96300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1850 O ILE 4 120 -5.55100 -4.22900 13.24800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1851 N VAL 4 121 -4.10300 -5.37900 14.48100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1852 HN VAL 4 121 -3.28200 -5.40300 15.06000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1853 CA VAL 4 121 -4.75900 -6.65800 14.18500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1854 HA VAL 4 121 -4.89000 -6.70400 13.11200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1855 CB VAL 4 121 -3.90100 -7.86500 14.57000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1856 HB VAL 4 121 -4.38400 -8.79600 14.19000 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1857 CG1 VAL 4 121 -2.52400 -7.75100 13.88400 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1858 HG11 VAL 4 121 -1.96200 -6.86800 14.24700 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1859 HG12 VAL 4 121 -2.64000 -7.67100 12.78400 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1860 HG13 VAL 4 121 -1.91100 -8.65000 14.11700 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1861 CG2 VAL 4 121 -3.75300 -7.99100 16.09800 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1862 HG21 VAL 4 121 -4.65600 -8.44500 16.55400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1863 HG22 VAL 4 121 -3.59000 -6.99700 16.55700 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1864 HG23 VAL 4 121 -2.87900 -8.62800 16.35600 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1865 C VAL 4 121 -6.17100 -6.78700 14.78500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1866 O VAL 4 121 -7.07000 -7.45500 14.25700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1867 N GLY 4 122 -6.44500 -6.09700 15.91400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1868 HN GLY 4 122 -5.72000 -5.55900 16.35500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1869 CA GLY 4 122 -7.76300 -6.09400 16.53800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1870 HA1 GLY 4 122 -7.62000 -5.85400 17.57700 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1871 HA2 GLY 4 122 -8.23100 -7.05700 16.39500 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1872 C GLY 4 122 -8.70300 -5.05900 15.98500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1873 O GLY 4 122 -9.86300 -4.99300 16.39600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1874 N ARG 4 123 -8.23600 -4.24000 15.02900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1875 HN ARG 4 123 -7.29800 -4.35200 14.69400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1876 CA ARG 4 123 -8.97600 -3.14100 14.44900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1877 HA ARG 4 123 -9.41800 -2.58300 15.26200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1878 CB ARG 4 123 -8.01400 -2.19600 13.68800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1879 HB1 ARG 4 123 -7.45900 -2.77300 12.91400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1880 HB2 ARG 4 123 -7.26600 -1.82800 14.42600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1881 CG ARG 4 123 -8.70700 -1.00100 13.01200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1882 HG1 ARG 4 123 -9.51700 -0.65800 13.69900 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1883 HG2 ARG 4 123 -9.19000 -1.32300 12.06300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1884 CD ARG 4 123 -7.79900 0.20000 12.76200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1885 HD1 ARG 4 123 -7.28000 0.46600 13.71300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1886 HD2 ARG 4 123 -8.40700 1.06100 12.40500 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1887 NE ARG 4 123 -6.80000 -0.13200 11.70500 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1888 HE ARG 4 123 -6.82100 -1.02200 11.19200 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1889 CZ ARG 4 123 -5.76600 0.64800 11.40000 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1890 NH1 ARG 4 123 -5.61500 1.83700 11.97000 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1891 HH11 ARG 4 123 -6.30600 2.06600 12.64300 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1892 HH12 ARG 4 123 -4.75100 2.29100 11.87500 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1893 NH2 ARG 4 123 -4.88300 0.24200 10.50400 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1894 HH21 ARG 4 123 -4.05900 0.70700 10.27600 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1895 HH22 ARG 4 123 -5.05300 -0.68300 10.07400 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1896 C ARG 4 123 -10.11300 -3.57100 13.53400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1897 O ARG 4 123 -9.98500 -4.45300 12.68100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1898 N ARG 4 124 -11.29300 -2.96200 13.70300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1899 HN ARG 4 124 -11.40300 -2.26400 14.42000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1900 CA ARG 4 124 -12.42500 -3.16700 12.82900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1901 HA ARG 4 124 -12.12100 -3.68900 11.93200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1902 CB ARG 4 124 -13.55600 -3.94700 13.54500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1903 HB1 ARG 4 124 -14.42300 -4.05600 12.85800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1904 HB2 ARG 4 124 -13.89500 -3.35400 14.42600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1905 CG ARG 4 124 -13.12500 -5.34800 14.03200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1906 HG1 ARG 4 124 -13.96200 -5.79500 14.61500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1907 HG2 ARG 4 124 -12.26100 -5.23200 14.72500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1908 CD ARG 4 124 -12.74000 -6.30900 12.90100 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1909 HD1 ARG 4 124 -11.97300 -5.87300 12.22500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1910 HD2 ARG 4 124 -13.63900 -6.54700 12.28400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1911 NE ARG 4 124 -12.22800 -7.57300 13.53600 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1912 HE ARG 4 124 -12.89700 -8.26300 13.79500 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1913 CZ ARG 4 124 -10.93800 -7.87800 13.73700 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1914 NH1 ARG 4 124 -9.93200 -7.06900 13.43400 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1915 HH11 ARG 4 124 -10.10300 -6.13800 13.09100 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1916 HH12 ARG 4 124 -8.97800 -7.32000 13.61700 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1917 NH2 ARG 4 124 -10.63400 -9.06300 14.25800 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1918 HH21 ARG 4 124 -9.67300 -9.30800 14.29100 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1919 HH22 ARG 4 124 -11.35600 -9.72600 14.41100 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1920 C ARG 4 124 -12.90400 -1.81000 12.37600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1921 O ARG 4 124 -12.86100 -0.84600 13.13700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1922 N VAL 4 125 -13.32300 -1.69500 11.10600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1923 HN VAL 4 125 -13.35800 -2.49200 10.49600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1924 CA VAL 4 125 -13.75400 -0.43500 10.53100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1925 HA VAL 4 125 -13.73900 0.33300 11.29000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1926 CB VAL 4 125 -12.87300 0.06200 9.37700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1927 HB VAL 4 125 -13.32000 1.00400 8.97100 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1928 CG1 VAL 4 125 -11.47900 0.41600 9.92700 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1929 HG11 VAL 4 125 -10.95700 -0.49800 10.28200 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1930 HG12 VAL 4 125 -11.57700 1.12500 10.77900 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1931 HG13 VAL 4 125 -10.87200 0.90100 9.13700 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1932 CG2 VAL 4 125 -12.76500 -0.96900 8.23400 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1933 HG21 VAL 4 125 -13.76400 -1.22500 7.82300 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1934 HG22 VAL 4 125 -12.29200 -1.90700 8.59400 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1935 HG23 VAL 4 125 -12.15300 -0.56200 7.40600 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1936 C VAL 4 125 -15.18500 -0.51500 10.04500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1937 O VAL 4 125 -15.61900 -1.47500 9.40900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1938 N HSD 4 126 -15.94800 0.56200 10.28400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1939 HN HSD 4 126 -15.61800 1.29200 10.89700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1940 CA HSD 4 126 -17.15900 0.83600 9.54700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1941 HA HSD 4 126 -17.66000 -0.09300 9.30900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1942 CB HSD 4 126 -18.14100 1.72100 10.33000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1943 HB1 HSD 4 126 -17.69300 2.71900 10.51000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1944 HB2 HSD 4 126 -18.35600 1.26400 11.32000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1945 ND1 HSD 4 126 -19.98100 3.07100 9.21700 ND1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1946 HD1 HSD 4 126 -19.55600 3.97000 9.36500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1947 CG HSD 4 126 -19.44000 1.86700 9.60400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1948 CE1 HSD 4 126 -21.12300 2.79700 8.55300 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1949 HE1 HSD 4 126 -21.80800 3.54400 8.13500 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1950 NE2 HSD 4 126 -21.32900 1.51000 8.47200 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1951 CD2 HSD 4 126 -20.28600 0.91200 9.14300 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1952 HD2 HSD 4 126 -20.23800 -0.16700 9.20200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1953 C HSD 4 126 -16.76800 1.52800 8.25100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1954 O HSD 4 126 -16.61700 2.74300 8.16100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1955 N ALA 4 127 -16.53500 0.73100 7.19600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1956 HN ALA 4 127 -16.67400 -0.24800 7.30800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1957 CA ALA 4 127 -16.01400 1.19600 5.92600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1958 HA ALA 4 127 -15.04200 1.62000 6.14400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1959 CB ALA 4 127 -15.80900 -0.01200 4.98700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1960 HB1 ALA 4 127 -16.78700 -0.48200 4.74700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1961 HB2 ALA 4 127 -15.17100 -0.77400 5.48200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1962 HB3 ALA 4 127 -15.32300 0.30700 4.04300 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1963 C ALA 4 127 -16.77100 2.30800 5.17600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1964 O ALA 4 127 -16.09700 3.00200 4.40600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1965 N PRO 4 128 -18.08200 2.53400 5.30200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1966 CD PRO 4 128 -19.06400 1.48400 5.61100 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1967 HD1 PRO 4 128 -19.29300 1.51700 6.70000 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1968 HD2 PRO 4 128 -18.71700 0.46600 5.33200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1969 CA PRO 4 128 -18.73300 3.71400 4.73200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1970 HA PRO 4 128 -18.42500 3.81400 3.70200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1971 CB PRO 4 128 -20.23200 3.39900 4.87600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1972 HB1 PRO 4 128 -20.84800 3.88600 4.09300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1973 HB2 PRO 4 128 -20.61300 3.70900 5.87700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1974 CG PRO 4 128 -20.30200 1.87500 4.81900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1975 HG1 PRO 4 128 -21.23600 1.47500 5.27800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1976 HG2 PRO 4 128 -20.22500 1.52000 3.77000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1977 C PRO 4 128 -18.42100 5.03200 5.41700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1978 O PRO 4 128 -18.56100 6.06700 4.77300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1979 N SER 4 129 -18.04300 5.04900 6.71100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1980 HN SER 4 129 -17.95600 4.19600 7.22500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1981 CA SER 4 129 -17.83800 6.30500 7.43500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1982 HA SER 4 129 -18.00500 7.14600 6.77600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1983 CB SER 4 129 -18.79800 6.47100 8.64600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1984 HB1 SER 4 129 -19.84200 6.38200 8.26700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1985 HB2 SER 4 129 -18.66900 7.49200 9.07500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1986 OG SER 4 129 -18.57100 5.48600 9.66200 OG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1987 HG1 SER 4 129 -19.11500 5.71200 10.43000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1988 C SER 4 129 -16.43200 6.48800 7.95000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1989 O SER 4 129 -16.06600 7.58200 8.36400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1990 N GLY 4 130 -15.62800 5.41000 7.98400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1991 HN GLY 4 130 -15.98400 4.52600 7.68400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1992 CA GLY 4 130 -14.27700 5.43500 8.53000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1993 HA1 GLY 4 130 -13.83300 6.41200 8.38500 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1994 HA2 GLY 4 130 -13.71500 4.65700 8.03900 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1995 C GLY 4 130 -14.22600 5.12900 10.00200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1996 O GLY 4 130 -13.14400 5.01800 10.56900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1997 N ARG 4 131 -15.39300 4.94700 10.66800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1998 HN ARG 4 131 -16.25200 5.01400 10.16800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 1999 CA ARG 4 131 -15.44000 4.70900 12.10500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2000 HA ARG 4 131 -14.93200 5.54300 12.55800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2001 CB ARG 4 131 -16.86700 4.63600 12.70500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2002 HB1 ARG 4 131 -16.85400 4.03200 13.64600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2003 HB2 ARG 4 131 -17.53700 4.10600 11.99900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2004 CG ARG 4 131 -17.46100 6.00200 13.09200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2005 HG1 ARG 4 131 -17.57200 6.63300 12.18600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2006 HG2 ARG 4 131 -16.73400 6.50800 13.76800 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2007 CD ARG 4 131 -18.78700 5.86700 13.85000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2008 HD1 ARG 4 131 -19.14800 6.84000 14.24800 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2009 HD2 ARG 4 131 -18.66300 5.16600 14.71100 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2010 NE ARG 4 131 -19.78100 5.26900 12.90500 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2011 HE ARG 4 131 -19.91800 4.24900 12.93200 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2012 CZ ARG 4 131 -20.57000 5.93500 12.05900 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2013 NH1 ARG 4 131 -20.51200 7.25500 11.94100 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2014 HH11 ARG 4 131 -19.93500 7.72800 12.59300 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2015 HH12 ARG 4 131 -21.18500 7.71400 11.38100 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2016 NH2 ARG 4 131 -21.39500 5.24000 11.28900 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2017 HH21 ARG 4 131 -21.57200 4.28700 11.64400 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2018 HH22 ARG 4 131 -22.13700 5.66000 10.79500 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2019 C ARG 4 131 -14.69000 3.47000 12.54800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2020 O ARG 4 131 -14.84800 2.37900 11.99700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2021 N VAL 4 132 -13.82800 3.63000 13.55600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2022 HN VAL 4 132 -13.71700 4.52900 13.98200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2023 CA VAL 4 132 -12.86300 2.62200 13.92600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2024 HA VAL 4 132 -12.98400 1.76100 13.28400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2025 CB VAL 4 132 -11.45700 3.15100 13.67800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2026 HB VAL 4 132 -11.40300 3.42600 12.59400 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2027 CG1 VAL 4 132 -11.16600 4.42700 14.48700 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2028 HG11 VAL 4 132 -11.33000 4.25900 15.57000 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2029 HG12 VAL 4 132 -11.82300 5.25900 14.16000 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2030 HG13 VAL 4 132 -10.11800 4.75300 14.33600 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2031 CG2 VAL 4 132 -10.42100 2.05600 13.95500 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2032 HG21 VAL 4 132 -10.65900 1.16200 13.34000 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2033 HG22 VAL 4 132 -10.42100 1.76400 15.02700 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2034 HG23 VAL 4 132 -9.41300 2.43800 13.69900 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2035 C VAL 4 132 -13.06100 2.09700 15.34000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2036 O VAL 4 132 -13.21900 2.83800 16.30500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2037 N TYR 4 133 -13.04900 0.75700 15.47500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2038 HN TYR 4 133 -12.92800 0.18800 14.66100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2039 CA TYR 4 133 -13.25600 0.05200 16.72200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2040 HA TYR 4 133 -13.25600 0.74500 17.55600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2041 CB TYR 4 133 -14.57000 -0.77500 16.69900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2042 HB1 TYR 4 133 -14.73600 -1.26800 17.68100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2043 HB2 TYR 4 133 -14.53200 -1.54800 15.90400 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2044 CG TYR 4 133 -15.76100 0.09800 16.42200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2045 CD1 TYR 4 133 -16.15100 0.37100 15.09900 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2046 HD1 TYR 4 133 -15.58000 -0.03400 14.27700 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2047 CE1 TYR 4 133 -17.26100 1.18300 14.83500 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2048 HE1 TYR 4 133 -17.54700 1.39300 13.81500 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2049 CZ TYR 4 133 -18.00500 1.71300 15.89300 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2050 OH TYR 4 133 -19.11800 2.53100 15.61800 OH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2051 HH TYR 4 133 -19.29800 2.47100 14.65200 HH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2052 CD2 TYR 4 133 -16.51500 0.63600 17.47800 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2053 HD2 TYR 4 133 -16.23700 0.42900 18.50200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2054 CE2 TYR 4 133 -17.64000 1.43400 17.21500 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2055 HE2 TYR 4 133 -18.22900 1.82600 18.03200 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2056 C TYR 4 133 -12.11500 -0.93200 16.92300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2057 O TYR 4 133 -11.32200 -1.20600 16.02300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2058 N HSD 4 134 -12.01700 -1.53100 18.12200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2059 HN HSD 4 134 -12.65600 -1.26600 18.85600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2060 CA HSD 4 134 -11.03100 -2.55300 18.41500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2061 HA HSD 4 134 -10.67000 -2.99600 17.50000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2062 CB HSD 4 134 -9.85500 -1.95700 19.22000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2063 HB1 HSD 4 134 -10.17600 -1.63300 20.22900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2064 HB2 HSD 4 134 -9.51600 -1.04000 18.68800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2065 ND1 HSD 4 134 -8.52500 -3.97700 20.13500 ND1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2066 HD1 HSD 4 134 -9.13100 -4.27500 20.86600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2067 CG HSD 4 134 -8.67500 -2.87300 19.31900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2068 CE1 HSD 4 134 -7.31600 -4.51200 19.86100 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2069 HE1 HSD 4 134 -6.88500 -5.38000 20.36100 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2070 NE2 HSD 4 134 -6.70200 -3.83800 18.92900 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2071 CD2 HSD 4 134 -7.54100 -2.80300 18.58700 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2072 HD2 HSD 4 134 -7.27200 -2.06400 17.84600 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2073 C HSD 4 134 -11.63700 -3.64100 19.26900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2074 O HSD 4 134 -12.00900 -3.36400 20.40000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2075 N VAL 4 135 -11.68900 -4.91400 18.80300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2076 HN VAL 4 135 -11.30000 -5.12400 17.90500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2077 CA VAL 4 135 -12.39800 -6.01800 19.48000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2078 HA VAL 4 135 -13.45100 -5.77300 19.44700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2079 CB VAL 4 135 -12.23200 -7.37100 18.77300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2080 HB VAL 4 135 -12.78200 -8.15000 19.36300 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2081 CG1 VAL 4 135 -12.89300 -7.32400 17.38200 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2082 HG11 VAL 4 135 -12.38700 -6.59800 16.71500 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2083 HG12 VAL 4 135 -13.96700 -7.05000 17.47700 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2084 HG13 VAL 4 135 -12.84700 -8.33200 16.91500 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2085 CG2 VAL 4 135 -10.75400 -7.80000 18.66100 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2086 HG21 VAL 4 135 -10.29000 -7.89700 19.66300 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2087 HG22 VAL 4 135 -10.17500 -7.07700 18.05300 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2088 HG23 VAL 4 135 -10.69800 -8.79500 18.16800 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2089 C VAL 4 135 -12.09100 -6.21300 20.96700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2090 O VAL 4 135 -12.92800 -6.65900 21.74000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2091 N LYS 4 136 -10.86600 -5.87500 21.40300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2092 HN LYS 4 136 -10.22800 -5.58600 20.70600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2093 CA LYS 4 136 -10.44600 -5.95700 22.79400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2094 HA LYS 4 136 -11.14000 -6.57900 23.34700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2095 CB LYS 4 136 -9.03500 -6.60900 22.86300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2096 HB1 LYS 4 136 -8.64000 -6.51400 23.90200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2097 HB2 LYS 4 136 -8.35400 -6.04800 22.19100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2098 CG LYS 4 136 -9.02700 -8.10800 22.49600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2099 HG1 LYS 4 136 -9.97000 -8.34300 21.94500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2100 HG2 LYS 4 136 -9.07800 -8.70600 23.43600 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2101 CD LYS 4 136 -7.82800 -8.56000 21.62300 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2102 HD1 LYS 4 136 -7.88600 -7.99600 20.66600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2103 HD2 LYS 4 136 -7.99000 -9.63900 21.38900 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2104 CE LYS 4 136 -6.42800 -8.38700 22.25900 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2105 HE1 LYS 4 136 -6.34000 -9.06300 23.13800 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2106 HE2 LYS 4 136 -6.29400 -7.34000 22.60300 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2107 NZ LYS 4 136 -5.31400 -8.70200 21.31100 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2108 HZ1 LYS 4 136 -5.31000 -8.06900 20.48700 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2109 HZ2 LYS 4 136 -5.36900 -9.68000 20.96900 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2110 HZ3 LYS 4 136 -4.38000 -8.59300 21.76400 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2111 C LYS 4 136 -10.42200 -4.62100 23.55100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2112 O LYS 4 136 -10.72300 -4.58400 24.73600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2113 N PHE 4 137 -10.00500 -3.49200 22.93200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2114 HN PHE 4 137 -9.88400 -3.44000 21.95500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2115 CA PHE 4 137 -9.63400 -2.28800 23.68000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2116 HA PHE 4 137 -9.59300 -2.49900 24.74100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2117 CB PHE 4 137 -8.25200 -1.73000 23.22800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2118 HB1 PHE 4 137 -7.95900 -0.88900 23.89600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2119 HB2 PHE 4 137 -8.32100 -1.34200 22.18800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2120 CG PHE 4 137 -7.12500 -2.73600 23.27600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2121 CD1 PHE 4 137 -7.06000 -3.77400 24.22700 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2122 HD1 PHE 4 137 -7.83100 -3.88500 24.97500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2123 CE1 PHE 4 137 -5.98500 -4.67400 24.23100 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2124 HE1 PHE 4 137 -5.94400 -5.45800 24.97400 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2125 CZ PHE 4 137 -4.95000 -4.53300 23.29900 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2126 HZ PHE 4 137 -4.10200 -5.20400 23.31900 HZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2127 CD2 PHE 4 137 -6.06900 -2.60100 22.35800 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2128 HD2 PHE 4 137 -6.08700 -1.79600 21.63800 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2129 CE2 PHE 4 137 -4.98900 -3.49200 22.36400 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2130 HE2 PHE 4 137 -4.18200 -3.37100 21.65400 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2131 C PHE 4 137 -10.64300 -1.16200 23.52900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2132 O PHE 4 137 -10.71600 -0.25300 24.34900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2133 N ASN 4 138 -11.44500 -1.18400 22.45600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2134 HN ASN 4 138 -11.46200 -1.96800 21.83800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2135 CA ASN 4 138 -12.48200 -0.19800 22.24000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2136 HA ASN 4 138 -12.90000 0.09900 23.19300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2137 CB ASN 4 138 -11.89200 1.02600 21.47400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2138 HB1 ASN 4 138 -11.60400 0.74100 20.44100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2139 HB2 ASN 4 138 -10.97300 1.36100 21.99800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2140 CG ASN 4 138 -12.79200 2.26200 21.36900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2141 OD1 ASN 4 138 -12.52000 3.14500 20.57200 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2142 ND2 ASN 4 138 -13.84900 2.36100 22.21100 ND2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2143 HD21 ASN 4 138 -14.47000 3.12200 22.03800 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2144 HD22 ASN 4 138 -14.05900 1.64100 22.85500 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2145 C ASN 4 138 -13.56500 -0.90800 21.44100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2146 O ASN 4 138 -13.64300 -0.69900 20.22700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2147 N PRO 4 139 -14.35400 -1.81400 22.01600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2148 CD PRO 4 139 -14.28900 -2.29300 23.40000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2149 HD1 PRO 4 139 -15.14200 -1.84600 23.95900 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2150 HD2 PRO 4 139 -13.33800 -2.07200 23.92500 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2151 CA PRO 4 139 -15.23600 -2.64800 21.21200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2152 HA PRO 4 139 -14.70100 -2.96400 20.33000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2153 CB PRO 4 139 -15.58400 -3.82700 22.15100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2154 HB1 PRO 4 139 -15.59700 -4.79500 21.61100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2155 HB2 PRO 4 139 -16.57800 -3.67200 22.63000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2156 CG PRO 4 139 -14.50000 -3.79000 23.23100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2157 HG1 PRO 4 139 -14.80600 -4.30000 24.16600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2158 HG2 PRO 4 139 -13.56800 -4.25600 22.84200 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2159 C PRO 4 139 -16.47000 -1.86100 20.80400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2160 O PRO 4 139 -16.72500 -0.83500 21.43600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2161 N PRO 4 140 -17.22900 -2.27200 19.80300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2162 CD PRO 4 140 -16.88100 -3.34500 18.86900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2163 HD1 PRO 4 140 -16.50800 -4.24900 19.39700 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2164 HD2 PRO 4 140 -16.11800 -2.95500 18.16200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2165 CA PRO 4 140 -18.56500 -1.74200 19.57600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2166 HA PRO 4 140 -18.56200 -0.66000 19.61600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2167 CB PRO 4 140 -18.90600 -2.30000 18.18700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2168 HB1 PRO 4 140 -18.49600 -1.61700 17.41100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2169 HB2 PRO 4 140 -19.99800 -2.39800 18.01100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2170 CG PRO 4 140 -18.18000 -3.64500 18.13100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2171 HG1 PRO 4 140 -18.77000 -4.39500 18.70500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2172 HG2 PRO 4 140 -18.03200 -4.00000 17.09300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2173 C PRO 4 140 -19.55100 -2.23900 20.62200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2174 O PRO 4 140 -19.25200 -3.13700 21.40800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2175 N LYS 4 141 -20.75400 -1.65600 20.63300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2176 HN LYS 4 141 -20.90700 -0.88100 19.98900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2177 CA LYS 4 141 -21.82500 -1.93500 21.56800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2178 HA LYS 4 141 -21.43600 -1.86800 22.57400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2179 CB LYS 4 141 -22.88700 -0.85700 21.29400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2180 HB1 LYS 4 141 -23.31400 -0.99900 20.27500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2181 HB2 LYS 4 141 -22.29500 0.08200 21.24100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2182 CG LYS 4 141 -24.01300 -0.71000 22.32500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2183 HG1 LYS 4 141 -23.57200 -0.67000 23.34600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2184 HG2 LYS 4 141 -24.66700 -1.61100 22.27400 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2185 CD LYS 4 141 -24.84200 0.56000 22.05200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2186 HD1 LYS 4 141 -25.71700 0.57400 22.73800 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2187 HD2 LYS 4 141 -25.21700 0.48400 21.00400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2188 CE LYS 4 141 -24.02100 1.84700 22.22400 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2189 HE1 LYS 4 141 -23.07500 1.79100 21.66300 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2190 HE2 LYS 4 141 -23.76900 2.02000 23.29000 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2191 NZ LYS 4 141 -24.73700 3.01900 21.68600 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2192 HZ1 LYS 4 141 -25.62100 3.16900 22.20500 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2193 HZ2 LYS 4 141 -24.92300 2.85100 20.67400 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2194 HZ3 LYS 4 141 -24.10700 3.84400 21.76600 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2195 C LYS 4 141 -22.45900 -3.29500 21.38200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2196 O LYS 4 141 -22.86000 -3.97400 22.32500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2197 N VAL 4 142 -22.57900 -3.69300 20.11200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2198 HN VAL 4 142 -22.20200 -3.10600 19.39800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2199 CA VAL 4 142 -23.03700 -4.99200 19.68800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2200 HA VAL 4 142 -23.16400 -5.64900 20.53700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2201 CB VAL 4 142 -24.33000 -4.88400 18.88200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2202 HB VAL 4 142 -24.18400 -4.13000 18.07200 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2203 CG1 VAL 4 142 -24.71900 -6.23300 18.24600 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2204 HG11 VAL 4 142 -24.84100 -7.01300 19.02600 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2205 HG12 VAL 4 142 -23.94900 -6.57100 17.51900 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2206 HG13 VAL 4 142 -25.67900 -6.12500 17.69800 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2207 CG2 VAL 4 142 -25.45300 -4.39100 19.81800 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2208 HG21 VAL 4 142 -25.20400 -3.39700 20.24600 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2209 HG22 VAL 4 142 -25.59400 -5.10500 20.65800 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2210 HG23 VAL 4 142 -26.40900 -4.30100 19.26200 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2211 C VAL 4 142 -21.90600 -5.52800 18.83900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2212 O VAL 4 142 -21.40600 -4.82700 17.96100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2213 N GLU 4 143 -21.44400 -6.77100 19.08600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2214 HN GLU 4 143 -21.83000 -7.34100 19.80100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2215 CA GLU 4 143 -20.29100 -7.32600 18.40000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2216 HA GLU 4 143 -19.45300 -6.69100 18.64800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2217 CB GLU 4 143 -19.93400 -8.74800 18.88700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2218 HB1 GLU 4 143 -20.79000 -9.43700 18.71000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2219 HB2 GLU 4 143 -19.75100 -8.72300 19.98500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2220 CG GLU 4 143 -18.67200 -9.32500 18.19000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2221 HG1 GLU 4 143 -17.82200 -8.62500 18.30300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2222 HG2 GLU 4 143 -18.86400 -9.49500 17.11000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2223 CD GLU 4 143 -18.20400 -10.66600 18.74200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2224 OE1 GLU 4 143 -18.93900 -11.28500 19.54700 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2225 OE2 GLU 4 143 -17.07700 -11.05900 18.33700 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2226 C GLU 4 143 -20.40400 -7.34000 16.88000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2227 O GLU 4 143 -21.37900 -7.80100 16.28800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2228 N GLY 4 144 -19.38300 -6.76600 16.21100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2229 HN GLY 4 144 -18.64100 -6.37000 16.73800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2230 CA GLY 4 144 -19.28600 -6.76700 14.76000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2231 HA1 GLY 4 144 -19.61100 -7.72900 14.38900 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2232 HA2 GLY 4 144 -18.26200 -6.55100 14.50200 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2233 C GLY 4 144 -20.12400 -5.73000 14.07100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2234 O GLY 4 144 -20.13900 -5.68400 12.84900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2235 N LYS 4 145 -20.82800 -4.85900 14.81400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2236 HN LYS 4 145 -20.80600 -4.89200 15.81300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2237 CA LYS 4 145 -21.71100 -3.86300 14.23600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2238 HA LYS 4 145 -21.72300 -3.96200 13.16200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2239 CB LYS 4 145 -23.15600 -4.03300 14.77000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2240 HB1 LYS 4 145 -23.83600 -3.35400 14.20900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2241 HB2 LYS 4 145 -23.17200 -3.72900 15.84200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2242 CG LYS 4 145 -23.69700 -5.47200 14.69000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2243 HG1 LYS 4 145 -24.68400 -5.50500 15.20100 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2244 HG2 LYS 4 145 -23.01400 -6.14900 15.25400 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2245 CD LYS 4 145 -23.86100 -6.00600 13.25900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2246 HD1 LYS 4 145 -22.90300 -5.89000 12.69900 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2247 HD2 LYS 4 145 -24.62900 -5.38700 12.74300 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2248 CE LYS 4 145 -24.24100 -7.48800 13.24900 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2249 HE1 LYS 4 145 -25.10100 -7.67900 13.92600 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2250 HE2 LYS 4 145 -23.37300 -8.10900 13.57100 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2251 NZ LYS 4 145 -24.61200 -7.89100 11.89100 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2252 HZ1 LYS 4 145 -23.70300 -7.99700 11.33400 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2253 HZ2 LYS 4 145 -25.14800 -7.16800 11.38400 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2254 HZ3 LYS 4 145 -25.06600 -8.81300 11.82900 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2255 C LYS 4 145 -21.23000 -2.45500 14.55400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2256 O LYS 4 145 -20.57300 -2.22200 15.56100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2257 N ASP 4 146 -21.54400 -1.46000 13.70500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2258 HN ASP 4 146 -21.97400 -1.67600 12.82400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2259 CA ASP 4 146 -21.29300 -0.06200 14.00200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2260 HA ASP 4 146 -20.30800 0.02200 14.44300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2261 CB ASP 4 146 -21.34200 0.75100 12.67300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2262 HB1 ASP 4 146 -22.36100 0.68900 12.23700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2263 HB2 ASP 4 146 -20.64000 0.30300 11.94100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2264 CG ASP 4 146 -20.97900 2.20600 12.84000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2265 OD1 ASP 4 146 -19.79900 2.54400 13.11800 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2266 OD2 ASP 4 146 -21.87300 3.08000 12.71400 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2267 C ASP 4 146 -22.30900 0.45700 15.02900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2268 O ASP 4 146 -23.50600 0.19200 14.93800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2269 N ASP 4 147 -21.86500 1.23500 16.03500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2270 HN ASP 4 147 -20.88500 1.37800 16.17300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2271 CA ASP 4 147 -22.72300 1.79500 17.06900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2272 HA ASP 4 147 -23.26800 0.98500 17.53800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2273 CB ASP 4 147 -21.86200 2.58500 18.08900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2274 HB1 ASP 4 147 -22.45400 3.39200 18.57400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2275 HB2 ASP 4 147 -20.98600 3.04500 17.59300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2276 CG ASP 4 147 -21.38500 1.70700 19.21900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2277 OD1 ASP 4 147 -21.14600 0.49500 19.01500 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2278 OD2 ASP 4 147 -21.35300 2.25100 20.35500 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2279 C ASP 4 147 -23.76000 2.78400 16.55400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2280 O ASP 4 147 -24.81500 2.98400 17.16100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2281 N VAL 4 148 -23.42900 3.47700 15.45300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2282 HN VAL 4 148 -22.59000 3.23200 14.97000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2283 CA VAL 4 148 -24.21300 4.55700 14.89600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2284 HA VAL 4 148 -24.79900 5.01600 15.67900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2285 CB VAL 4 148 -23.27700 5.61400 14.31100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2286 HB VAL 4 148 -22.51800 5.08700 13.69700 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2287 CG1 VAL 4 148 -24.01000 6.63800 13.42100 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2288 HG11 VAL 4 148 -24.87300 7.07500 13.96800 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2289 HG12 VAL 4 148 -24.39100 6.15600 12.49500 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2290 HG13 VAL 4 148 -23.32100 7.45800 13.13300 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2291 CG2 VAL 4 148 -22.54200 6.32300 15.46600 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2292 HG21 VAL 4 148 -21.97400 5.59400 16.08400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2293 HG22 VAL 4 148 -23.27000 6.84500 16.12300 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2294 HG23 VAL 4 148 -21.82600 7.07300 15.07200 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2295 C VAL 4 148 -25.21600 4.03800 13.87900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2296 O VAL 4 148 -26.38200 4.42400 13.91800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2297 N THR 4 149 -24.80300 3.17200 12.93300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2298 HN THR 4 149 -23.83700 2.89900 12.84700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2299 CA THR 4 149 -25.70900 2.65500 11.90200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2300 HA THR 4 149 -26.57400 3.29700 11.82700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2301 CB THR 4 149 -25.09100 2.62000 10.51100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2302 HB THR 4 149 -25.81600 2.20500 9.76900 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2303 OG1 THR 4 149 -23.89000 1.86700 10.46500 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2304 HG1 THR 4 149 -23.71500 1.75600 9.50500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2305 CG2 THR 4 149 -24.71500 4.04700 10.09100 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2306 HG21 THR 4 149 -23.95800 4.45900 10.78400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2307 HG22 THR 4 149 -25.61600 4.69300 10.09300 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2308 HG23 THR 4 149 -24.29700 4.02000 9.06000 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2309 C THR 4 149 -26.26700 1.27500 12.19000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2310 O THR 4 149 -27.36000 0.93300 11.74300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2311 N GLY 4 150 -25.53600 0.41900 12.93100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2312 HN GLY 4 150 -24.70600 0.73000 13.39700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2313 CA GLY 4 150 -25.88600 -0.98900 13.11000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2314 HA1 GLY 4 150 -26.96100 -1.09900 13.10900 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2315 HA2 GLY 4 150 -25.43500 -1.31500 14.03500 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2316 C GLY 4 150 -25.34000 -1.88100 12.02200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2317 O GLY 4 150 -25.57300 -3.09000 12.02500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2318 N GLU 4 151 -24.59600 -1.30700 11.06000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2319 HN GLU 4 151 -24.43600 -0.32000 11.07500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2320 CA GLU 4 151 -24.05500 -2.01300 9.91400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2321 HA GLU 4 151 -24.81500 -2.68200 9.53900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2322 CB GLU 4 151 -23.66400 -1.02800 8.79000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2323 HB1 GLU 4 151 -23.08100 -1.53400 7.98900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2324 HB2 GLU 4 151 -23.00000 -0.25400 9.23500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2325 CG GLU 4 151 -24.86600 -0.32900 8.11200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2326 HG1 GLU 4 151 -25.52500 0.13500 8.87300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2327 HG2 GLU 4 151 -25.46000 -1.05300 7.52200 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2328 CD GLU 4 151 -24.39800 0.77300 7.16300 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2329 OE1 GLU 4 151 -23.86900 0.43900 6.07400 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2330 OE2 GLU 4 151 -24.57300 1.96600 7.53300 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2331 C GLU 4 151 -22.83400 -2.85400 10.25100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2332 O GLU 4 151 -22.15400 -2.65400 11.25500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2333 N GLU 4 152 -22.53400 -3.84700 9.39900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2334 HN GLU 4 152 -23.06600 -3.95300 8.56700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2335 CA GLU 4 152 -21.48700 -4.82800 9.61100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2336 HA GLU 4 152 -21.61900 -5.23400 10.60700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2337 CB GLU 4 152 -21.65600 -5.97100 8.57600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2338 HB1 GLU 4 152 -21.10400 -5.71800 7.64500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2339 HB2 GLU 4 152 -22.73300 -6.03100 8.29200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2340 CG GLU 4 152 -21.22800 -7.37100 9.07900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2341 HG1 GLU 4 152 -20.26900 -7.32200 9.63400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2342 HG2 GLU 4 152 -21.11500 -8.06500 8.22100 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2343 CD GLU 4 152 -22.29400 -7.95200 9.97700 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2344 OE1 GLU 4 152 -23.45500 -8.13400 9.52300 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2345 OE2 GLU 4 152 -22.04600 -8.18100 11.18500 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2346 C GLU 4 152 -20.06700 -4.25300 9.52500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2347 O GLU 4 152 -19.67100 -3.61200 8.54800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2348 N LEU 4 153 -19.23500 -4.46300 10.56100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2349 HN LEU 4 153 -19.55800 -4.98300 11.36100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2350 CA LEU 4 153 -17.87100 -3.97200 10.57700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2351 HA LEU 4 153 -17.85500 -2.99600 10.11000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2352 CB LEU 4 153 -17.26900 -3.86100 11.99700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2353 HB1 LEU 4 153 -16.23500 -3.46100 11.92100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2354 HB2 LEU 4 153 -17.22300 -4.88400 12.43600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2355 CG LEU 4 153 -18.03600 -2.96400 12.97500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2356 HG LEU 4 153 -19.09800 -3.30800 13.00000 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2357 CD1 LEU 4 153 -17.45600 -3.12400 14.38700 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2358 HD11 LEU 4 153 -16.41000 -2.76400 14.42800 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2359 HD12 LEU 4 153 -17.49300 -4.18800 14.69900 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2360 HD13 LEU 4 153 -18.06200 -2.53200 15.10900 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2361 CD2 LEU 4 153 -18.03900 -1.49000 12.56100 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2362 HD21 LEU 4 153 -18.60000 -1.34800 11.61300 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2363 HD22 LEU 4 153 -17.00700 -1.10600 12.44200 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2364 HD23 LEU 4 153 -18.54800 -0.89100 13.34800 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2365 C LEU 4 153 -16.93100 -4.87600 9.80500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2366 O LEU 4 153 -17.01100 -6.10100 9.83800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2367 N THR 4 154 -15.95300 -4.28200 9.10900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2368 HN THR 4 154 -15.83800 -3.28600 9.17500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2369 CA THR 4 154 -15.03200 -5.04100 8.27400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2370 HA THR 4 154 -15.24800 -6.09800 8.35000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2371 CB THR 4 154 -15.12200 -4.69100 6.79100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2372 HB THR 4 154 -14.35100 -5.24500 6.20300 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2373 OG1 THR 4 154 -14.99000 -3.29500 6.55600 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2374 HG1 THR 4 154 -15.75600 -2.93400 7.02000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2375 CG2 THR 4 154 -16.51000 -5.09600 6.28100 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2376 HG21 THR 4 154 -17.31400 -4.51600 6.78500 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2377 HG22 THR 4 154 -16.70100 -6.17200 6.49100 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2378 HG23 THR 4 154 -16.59500 -4.93400 5.18700 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2379 C THR 4 154 -13.61300 -4.89500 8.75500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2380 O THR 4 154 -13.27500 -4.06600 9.60000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2381 N THR 4 155 -12.71300 -5.73900 8.23600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2382 HN THR 4 155 -12.96700 -6.47200 7.60700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2383 CA THR 4 155 -11.28400 -5.63400 8.45500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2384 HA THR 4 155 -11.08500 -5.07800 9.36000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2385 CB THR 4 155 -10.60300 -6.99400 8.57200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2386 HB THR 4 155 -9.49700 -6.89000 8.68000 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2387 OG1 THR 4 155 -10.92000 -7.83400 7.46900 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2388 HG1 THR 4 155 -10.21300 -7.73300 6.82000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2389 CG2 THR 4 155 -11.16100 -7.70200 9.81500 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2390 HG21 THR 4 155 -12.26000 -7.84100 9.73100 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2391 HG22 THR 4 155 -10.93600 -7.11500 10.72600 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2392 HG23 THR 4 155 -10.70200 -8.70900 9.91900 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2393 C THR 4 155 -10.68300 -4.86400 7.30200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2394 O THR 4 155 -11.16400 -4.88400 6.16800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2395 N ARG 4 156 -9.59100 -4.12500 7.53200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2396 HN ARG 4 156 -9.15800 -4.06700 8.42900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2397 CA ARG 4 156 -8.88400 -3.52700 6.42500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2398 HA ARG 4 156 -9.57800 -3.24000 5.64900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2399 CB ARG 4 156 -8.13100 -2.26400 6.87200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2400 HB1 ARG 4 156 -7.28400 -2.07400 6.18400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2401 HB2 ARG 4 156 -7.69100 -2.46200 7.87400 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2402 CG ARG 4 156 -8.99700 -0.99600 6.93500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2403 HG1 ARG 4 156 -9.94500 -1.23500 7.47100 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2404 HG2 ARG 4 156 -9.25600 -0.66800 5.90800 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2405 CD ARG 4 156 -8.32500 0.15500 7.68600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2406 HD1 ARG 4 156 -8.20900 -0.11500 8.76300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2407 HD2 ARG 4 156 -8.94800 1.07700 7.59300 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2408 NE ARG 4 156 -6.97100 0.39400 7.08200 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2409 HE ARG 4 156 -6.49800 -0.33400 6.54200 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2410 CZ ARG 4 156 -6.13800 1.30200 7.58700 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2411 NH1 ARG 4 156 -6.57100 2.24100 8.42400 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2412 HH11 ARG 4 156 -7.55300 2.28600 8.56100 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2413 HH12 ARG 4 156 -5.99100 3.00300 8.64500 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2414 NH2 ARG 4 156 -4.87800 1.34900 7.18100 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2415 HH21 ARG 4 156 -4.17300 1.83100 7.65300 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2416 HH22 ARG 4 156 -4.54900 0.63200 6.50500 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2417 C ARG 4 156 -7.90400 -4.51300 5.81100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2418 O ARG 4 156 -7.25800 -5.28100 6.51500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2419 N LYS 4 157 -7.77700 -4.47000 4.46400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2420 HN LYS 4 157 -8.38300 -3.91200 3.93100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2421 CA LYS 4 157 -6.82800 -5.19800 3.62900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2422 HA LYS 4 157 -7.13400 -6.23300 3.57200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2423 CB LYS 4 157 -6.72200 -4.57400 2.19900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2424 HB1 LYS 4 157 -5.93400 -5.14400 1.64200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2425 HB2 LYS 4 157 -6.32600 -3.53700 2.25700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2426 CG LYS 4 157 -7.96300 -4.60600 1.28000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2427 HG1 LYS 4 157 -8.28000 -5.66600 1.14700 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2428 HG2 LYS 4 157 -7.60900 -4.25300 0.27800 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2429 CD LYS 4 157 -9.17200 -3.75100 1.69600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2430 HD1 LYS 4 157 -9.62900 -4.22100 2.59600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2431 HD2 LYS 4 157 -9.92100 -3.82500 0.87200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2432 CE LYS 4 157 -8.83400 -2.28200 1.94500 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2433 HE1 LYS 4 157 -8.49900 -1.78500 1.00800 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2434 HE2 LYS 4 157 -8.04600 -2.15800 2.72000 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2435 NZ LYS 4 157 -10.06200 -1.62000 2.42600 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2436 HZ1 LYS 4 157 -10.32000 -2.01400 3.35500 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2437 HZ2 LYS 4 157 -10.82300 -1.83000 1.74800 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2438 HZ3 LYS 4 157 -9.91000 -0.59700 2.48600 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2439 C LYS 4 157 -5.42500 -5.17700 4.20700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2440 O LYS 4 157 -4.80300 -6.20600 4.42900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2441 N ASP 4 158 -4.95200 -3.95900 4.51400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2442 HN ASP 4 158 -5.49300 -3.13800 4.37200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2443 CA ASP 4 158 -3.61700 -3.65300 4.92200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2444 HA ASP 4 158 -2.94800 -4.30600 4.37300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2445 CB ASP 4 158 -3.36300 -2.18200 4.44400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2446 HB1 ASP 4 158 -3.55700 -2.15300 3.34900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2447 HB2 ASP 4 158 -2.29000 -1.93900 4.56600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2448 CG ASP 4 158 -4.20100 -1.07500 5.07200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2449 OD1 ASP 4 158 -5.45600 -1.15200 5.19300 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2450 OD2 ASP 4 158 -3.59900 -0.03700 5.45600 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2451 C ASP 4 158 -3.32200 -3.90600 6.41000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2452 O ASP 4 158 -2.23300 -3.60900 6.90200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2453 N ASP 4 159 -4.26600 -4.46200 7.19400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2454 HN ASP 4 159 -5.12900 -4.77200 6.79800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2455 CA ASP 4 159 -4.10000 -4.63100 8.63000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2456 HA ASP 4 159 -3.26700 -4.03600 8.97600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2457 CB ASP 4 159 -5.37100 -4.13100 9.37400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2458 HB1 ASP 4 159 -5.36800 -4.48400 10.42900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2459 HB2 ASP 4 159 -6.27800 -4.52900 8.87900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2460 CG ASP 4 159 -5.43100 -2.62200 9.40800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2461 OD1 ASP 4 159 -4.43600 -1.93100 9.05000 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2462 OD2 ASP 4 159 -6.45100 -2.05200 9.88100 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2463 C ASP 4 159 -3.70500 -6.05900 9.02700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2464 O ASP 4 159 -4.46500 -6.81800 9.62300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2465 N GLN 4 160 -2.44200 -6.44300 8.74500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2466 HN GLN 4 160 -1.86700 -5.86400 8.17300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2467 CA GLN 4 160 -1.83000 -7.64100 9.30100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2468 HA GLN 4 160 -2.33300 -7.88900 10.22600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2469 CB GLN 4 160 -1.89000 -8.88300 8.36400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2470 HB1 GLN 4 160 -2.94600 -9.22400 8.30300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2471 HB2 GLN 4 160 -1.32800 -9.71400 8.84900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2472 CG GLN 4 160 -1.30900 -8.70400 6.93500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2473 HG1 GLN 4 160 -1.12700 -9.70100 6.48100 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2474 HG2 GLN 4 160 -0.33400 -8.17400 6.97600 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2475 CD GLN 4 160 -2.19400 -7.92700 5.94600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2476 OE1 GLN 4 160 -1.68400 -7.20500 5.10500 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2477 NE2 GLN 4 160 -3.53200 -8.07700 6.04500 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2478 HE21 GLN 4 160 -4.06900 -7.52800 5.39000 HE21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2479 HE22 GLN 4 160 -3.93400 -8.53500 6.82100 HE22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2480 C GLN 4 160 -0.38400 -7.35300 9.67500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2481 O GLN 4 160 0.24400 -6.47600 9.09100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2482 N GLU 4 161 0.16600 -8.10100 10.66600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2483 HN GLU 4 161 -0.37600 -8.82400 11.08300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2484 CA GLU 4 161 1.48900 -7.96800 11.28500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2485 HA GLU 4 161 1.39200 -7.25000 12.08500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2486 CB GLU 4 161 1.88100 -9.32800 11.91900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2487 HB1 GLU 4 161 1.82100 -10.14100 11.16300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2488 HB2 GLU 4 161 1.12600 -9.56300 12.70500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2489 CG GLU 4 161 3.28600 -9.39000 12.57800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2490 HG1 GLU 4 161 3.44100 -8.51500 13.23800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2491 HG2 GLU 4 161 4.07800 -9.40400 11.79900 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2492 CD GLU 4 161 3.48000 -10.63400 13.45200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2493 OE1 GLU 4 161 2.46200 -11.24500 13.84000 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2494 OE2 GLU 4 161 4.65500 -10.93200 13.80100 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2495 C GLU 4 161 2.61100 -7.43700 10.40100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2496 O GLU 4 161 3.13600 -6.34400 10.61700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2497 N GLU 4 162 2.96300 -8.17600 9.34300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2498 HN GLU 4 162 2.59900 -9.09700 9.25100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2499 CA GLU 4 162 3.99500 -7.82600 8.39100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2500 HA GLU 4 162 4.91000 -7.67800 8.94600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2501 CB GLU 4 162 4.16000 -9.01500 7.41700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2502 HB1 GLU 4 162 4.87000 -8.74200 6.60400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2503 HB2 GLU 4 162 3.18400 -9.27600 6.95600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2504 CG GLU 4 162 4.75100 -10.24000 8.15700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2505 HG1 GLU 4 162 4.92600 -11.08200 7.45700 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2506 HG2 GLU 4 162 4.09200 -10.59200 8.97400 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2507 CD GLU 4 162 6.09500 -9.83200 8.75800 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2508 OE1 GLU 4 162 7.01000 -9.56800 7.93800 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2509 OE2 GLU 4 162 6.17800 -9.65100 10.00600 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2510 C GLU 4 162 3.78600 -6.52100 7.64500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2511 O GLU 4 162 4.68100 -5.68900 7.52400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2512 N THR 4 163 2.57200 -6.26500 7.14800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2513 HN THR 4 163 1.84200 -6.94000 7.21500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2514 CA THR 4 163 2.20600 -5.02300 6.47200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2515 HA THR 4 163 2.92600 -4.84400 5.68900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2516 CB THR 4 163 0.84000 -5.14000 5.82600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2517 HB THR 4 163 0.03300 -5.13800 6.59700 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2518 OG1 THR 4 163 0.80800 -6.36800 5.11500 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2519 HG1 THR 4 163 -0.13400 -6.51800 4.87300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2520 CG2 THR 4 163 0.60200 -4.03500 4.79300 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2521 HG21 THR 4 163 1.32400 -4.12700 3.95200 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2522 HG22 THR 4 163 0.69600 -3.02600 5.23600 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2523 HG23 THR 4 163 -0.41700 -4.13400 4.35600 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2524 C THR 4 163 2.26000 -3.83300 7.41300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2525 O THR 4 163 2.73000 -2.75300 7.05900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2526 N VAL 4 164 1.85700 -4.01600 8.68700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2527 HN VAL 4 164 1.47300 -4.90900 8.94700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2528 CA VAL 4 164 2.01000 -3.03900 9.76100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2529 HA VAL 4 164 1.55500 -2.11600 9.43400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2530 CB VAL 4 164 1.32900 -3.50600 11.04300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2531 HB VAL 4 164 1.76700 -4.47900 11.36800 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2532 CG1 VAL 4 164 1.48500 -2.48400 12.18600 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2533 HG11 VAL 4 164 1.09100 -1.49300 11.88600 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2534 HG12 VAL 4 164 2.54600 -2.36000 12.49300 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2535 HG13 VAL 4 164 0.92100 -2.83100 13.08000 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2536 CG2 VAL 4 164 -0.16400 -3.70400 10.75900 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2537 HG21 VAL 4 164 -0.34900 -4.40400 9.92400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2538 HG22 VAL 4 164 -0.62400 -2.73600 10.49200 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2539 HG23 VAL 4 164 -0.66600 -4.11500 11.66200 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2540 C VAL 4 164 3.46400 -2.71000 10.06800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2541 O VAL 4 164 3.82300 -1.55100 10.24800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2542 N ARG 4 165 4.34300 -3.72500 10.10800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2543 HN ARG 4 165 4.01800 -4.66900 10.01100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2544 CA ARG 4 165 5.77400 -3.55800 10.29400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2545 HA ARG 4 165 5.93700 -2.99600 11.20400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2546 CB ARG 4 165 6.43300 -4.94200 10.44300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2547 HB1 ARG 4 165 7.54000 -4.87100 10.34100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2548 HB2 ARG 4 165 6.06200 -5.62000 9.64200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2549 CG ARG 4 165 6.10900 -5.52900 11.82300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2550 HG1 ARG 4 165 5.02800 -5.37200 12.04500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2551 HG2 ARG 4 165 6.69800 -4.95500 12.57500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2552 CD ARG 4 165 6.40100 -7.01800 11.94900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2553 HD1 ARG 4 165 7.44300 -7.26900 11.64700 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2554 HD2 ARG 4 165 5.68200 -7.61900 11.34100 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2555 NE ARG 4 165 6.20900 -7.29400 13.40200 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2556 HE ARG 4 165 5.79200 -6.61200 13.98300 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2557 CZ ARG 4 165 6.38200 -8.51000 13.91900 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2558 NH1 ARG 4 165 6.75000 -9.54100 13.17500 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2559 HH11 ARG 4 165 6.77800 -9.42400 12.17900 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2560 HH12 ARG 4 165 6.15900 -10.34500 13.39700 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2561 NH2 ARG 4 165 6.03600 -8.74200 15.18300 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2562 HH21 ARG 4 165 5.86300 -9.71300 15.35500 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2563 HH22 ARG 4 165 5.52700 -8.06100 15.68200 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2564 C ARG 4 165 6.43100 -2.75100 9.19300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2565 O ARG 4 165 7.20100 -1.83400 9.46600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2566 N LYS 4 166 6.07800 -3.01200 7.92200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2567 HN LYS 4 166 5.49100 -3.79900 7.72400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2568 CA LYS 4 166 6.47000 -2.17900 6.79400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2569 HA LYS 4 166 7.55100 -2.15600 6.76100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2570 CB LYS 4 166 5.94800 -2.79600 5.47000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2571 HB1 LYS 4 166 6.22500 -2.13700 4.61500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2572 HB2 LYS 4 166 4.83800 -2.84900 5.50700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2573 CG LYS 4 166 6.52300 -4.20400 5.22800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2574 HG1 LYS 4 166 6.38400 -4.81600 6.14700 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2575 HG2 LYS 4 166 7.62000 -4.12800 5.06200 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2576 CD LYS 4 166 5.85800 -4.95900 4.06800 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2577 HD1 LYS 4 166 6.13700 -4.45500 3.11600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2578 HD2 LYS 4 166 4.75200 -4.87100 4.18000 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2579 CE LYS 4 166 6.25500 -6.43800 4.06600 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2580 HE1 LYS 4 166 5.90400 -6.93900 4.99600 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2581 HE2 LYS 4 166 7.36100 -6.54100 3.99900 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2582 NZ LYS 4 166 5.64900 -7.12800 2.90900 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2583 HZ1 LYS 4 166 5.96700 -6.66800 2.03500 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2584 HZ2 LYS 4 166 4.61200 -7.05900 2.97100 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2585 HZ3 LYS 4 166 5.93600 -8.12900 2.91300 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2586 C LYS 4 166 6.02400 -0.72200 6.96100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2587 O LYS 4 166 6.81900 0.20200 6.81800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2588 N ARG 4 167 4.75800 -0.48900 7.37300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2589 HN ARG 4 167 4.12600 -1.25600 7.46000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2590 CA ARG 4 167 4.25800 0.84300 7.68500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2591 HA ARG 4 167 4.37800 1.44100 6.79000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2592 CB ARG 4 167 2.76300 0.82600 8.09800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2593 HB1 ARG 4 167 2.48300 1.85800 8.40600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2594 HB2 ARG 4 167 2.62700 0.16000 8.97700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2595 CG ARG 4 167 1.82100 0.40600 6.96200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2596 HG1 ARG 4 167 1.69500 -0.69500 6.94500 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2597 HG2 ARG 4 167 2.30600 0.69000 5.99900 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2598 CD ARG 4 167 0.46100 1.09200 7.00800 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2599 HD1 ARG 4 167 -0.08400 0.96000 6.04300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2600 HD2 ARG 4 167 0.60400 2.18400 7.16900 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2601 NE ARG 4 167 -0.31800 0.51900 8.16500 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2602 HE ARG 4 167 -0.00600 0.66200 9.09100 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2603 CZ ARG 4 167 -1.20800 -0.47100 8.00000 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2604 NH1 ARG 4 167 -1.31100 -1.11300 6.85900 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2605 HH11 ARG 4 167 -0.77800 -0.86500 6.06400 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2606 HH12 ARG 4 167 -1.86000 -1.96000 6.81600 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2607 NH2 ARG 4 167 -2.01000 -0.81100 9.00400 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2608 HH21 ARG 4 167 -2.79500 -1.43600 8.77900 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2609 HH22 ARG 4 167 -1.60800 -0.94400 9.89100 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2610 C ARG 4 167 4.98200 1.59700 8.79800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2611 O ARG 4 167 5.05400 2.82700 8.76700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2612 N LEU 4 168 5.48600 0.90000 9.83200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2613 HN LEU 4 168 5.36500 -0.09200 9.87500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2614 CA LEU 4 168 6.28000 1.50900 10.88800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2615 HA LEU 4 168 5.79300 2.42600 11.17700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2616 CB LEU 4 168 6.39200 0.59900 12.13900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2617 HB1 LEU 4 168 7.42000 0.65000 12.56900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2618 HB2 LEU 4 168 6.21300 -0.45600 11.84000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2619 CG LEU 4 168 5.43400 0.97100 13.29400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2620 HG LEU 4 168 4.38400 0.94600 12.92500 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2621 CD1 LEU 4 168 5.59100 -0.04100 14.43600 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2622 HD11 LEU 4 168 6.65000 -0.03900 14.78600 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2623 HD12 LEU 4 168 5.31600 -1.06700 14.12400 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2624 HD13 LEU 4 168 4.97700 0.25600 15.31000 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2625 CD2 LEU 4 168 5.73100 2.36300 13.87200 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2626 HD21 LEU 4 168 5.69200 3.17100 13.11900 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2627 HD22 LEU 4 168 6.75300 2.36000 14.31400 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2628 HD23 LEU 4 168 5.04300 2.60400 14.70800 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2629 C LEU 4 168 7.65500 1.93400 10.38400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2630 O LEU 4 168 8.09300 3.05600 10.61500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2631 N VAL 4 169 8.35900 1.08300 9.61300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2632 HN VAL 4 169 8.00500 0.16800 9.42100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2633 CA VAL 4 169 9.64900 1.44000 9.02200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2634 HA VAL 4 169 10.30400 1.71300 9.83700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2635 CB VAL 4 169 10.28600 0.25800 8.29600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2636 HB VAL 4 169 9.62700 -0.06200 7.45500 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2637 CG1 VAL 4 169 11.67200 0.64900 7.74600 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2638 HG11 VAL 4 169 12.30600 1.06900 8.55600 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2639 HG12 VAL 4 169 11.58200 1.40100 6.93800 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2640 HG13 VAL 4 169 12.18300 -0.24200 7.32500 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2641 CG2 VAL 4 169 10.46300 -0.91800 9.27700 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2642 HG21 VAL 4 169 9.49500 -1.26600 9.68500 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2643 HG22 VAL 4 169 11.10900 -0.61800 10.13000 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2644 HG23 VAL 4 169 10.94200 -1.77500 8.75900 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2645 C VAL 4 169 9.57300 2.67400 8.11000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2646 O VAL 4 169 10.39700 3.59200 8.20800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2647 N GLU 4 170 8.53400 2.77000 7.25100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2648 HN GLU 4 170 7.92200 1.98700 7.11600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2649 CA GLU 4 170 8.21200 3.96400 6.47600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2650 HA GLU 4 170 9.05800 4.19900 5.84400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2651 CB GLU 4 170 6.96000 3.74100 5.59000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2652 HB1 GLU 4 170 6.71300 4.68000 5.04300 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2653 HB2 GLU 4 170 6.10200 3.49400 6.25200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2654 CG GLU 4 170 7.08500 2.59700 4.55000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2655 HG1 GLU 4 170 6.06600 2.26200 4.26700 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2656 HG2 GLU 4 170 7.62300 1.72700 4.97200 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2657 CD GLU 4 170 7.76400 2.98900 3.24100 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2658 OE1 GLU 4 170 7.08400 3.66400 2.42100 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2659 OE2 GLU 4 170 8.91800 2.54500 3.01500 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2660 C GLU 4 170 7.94200 5.18600 7.36100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2661 O GLU 4 170 8.44700 6.27800 7.12500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2662 N TYR 4 171 7.15700 5.01900 8.45400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2663 HN TYR 4 171 6.78000 4.11100 8.63600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2664 CA TYR 4 171 6.90600 6.05000 9.45400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2665 HA TYR 4 171 6.41100 6.86400 8.94500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2666 CB TYR 4 171 5.96700 5.50900 10.58300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2667 HB1 TYR 4 171 6.43600 4.63800 11.08400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2668 HB2 TYR 4 171 5.00800 5.17400 10.14100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2669 CG TYR 4 171 5.69000 6.54600 11.64000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2670 CD1 TYR 4 171 4.79200 7.59100 11.38700 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2671 HD1 TYR 4 171 4.24900 7.61100 10.45500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2672 CE1 TYR 4 171 4.68200 8.66100 12.28700 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2673 HE1 TYR 4 171 4.02900 9.49300 12.07400 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2674 CZ TYR 4 171 5.44900 8.67600 13.45500 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2675 OH TYR 4 171 5.33500 9.77800 14.32000 OH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2676 HH TYR 4 171 6.00500 9.68600 15.01000 HH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2677 CD2 TYR 4 171 6.42300 6.54500 12.84000 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2678 HD2 TYR 4 171 7.12600 5.74400 13.04400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2679 CE2 TYR 4 171 6.31100 7.61300 13.74300 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2680 HE2 TYR 4 171 6.90700 7.61000 14.64500 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2681 C TYR 4 171 8.19300 6.63700 10.04000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2682 O TYR 4 171 8.36800 7.85700 10.06200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2683 N HSD 4 172 9.12400 5.79100 10.50800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2684 HN HSD 4 172 8.92300 4.80400 10.51100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2685 CA HSD 4 172 10.39500 6.21700 11.07700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2686 HA HSD 4 172 10.17600 6.90600 11.87900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2687 CB HSD 4 172 11.17600 5.02700 11.65900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2688 HB1 HSD 4 172 12.19500 5.32100 11.98600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2689 HB2 HSD 4 172 11.26400 4.22700 10.88900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2690 ND1 HSD 4 172 10.19900 5.14400 14.01500 ND1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2691 HD1 HSD 4 172 10.59900 6.00500 14.32100 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2692 CG HSD 4 172 10.44700 4.47300 12.83200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2693 CE1 HSD 4 172 9.37400 4.35300 14.74700 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2694 HE1 HSD 4 172 9.02700 4.56900 15.76400 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2695 NE2 HSD 4 172 9.07400 3.25600 14.09200 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2696 CD2 HSD 4 172 9.76500 3.30700 12.91700 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2697 HD2 HSD 4 172 9.72300 2.46000 12.24800 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2698 C HSD 4 172 11.30700 6.96600 10.12900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2699 O HSD 4 172 11.91600 7.96000 10.51000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2700 N GLN 4 173 11.42300 6.52300 8.86600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2701 HN GLN 4 173 10.94500 5.69400 8.57000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2702 CA GLN 4 173 12.22900 7.22400 7.88300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2703 HA GLN 4 173 13.17400 7.49900 8.33300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2704 CB GLN 4 173 12.49600 6.31000 6.66200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2705 HB1 GLN 4 173 13.05900 6.88600 5.89000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2706 HB2 GLN 4 173 11.52200 6.00900 6.21500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2707 CG GLN 4 173 13.31400 5.04200 6.99900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2708 HG1 GLN 4 173 12.83300 4.45400 7.80700 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2709 HG2 GLN 4 173 14.33800 5.32000 7.32500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2710 CD GLN 4 173 13.45200 4.15400 5.76100 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2711 OE1 GLN 4 173 14.47800 4.13100 5.09400 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2712 NE2 GLN 4 173 12.37100 3.40000 5.45100 NE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2713 HE21 GLN 4 173 12.38600 2.91200 4.58200 HE21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2714 HE22 GLN 4 173 11.56700 3.41900 6.03400 HE22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2715 C GLN 4 173 11.57700 8.51800 7.39700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2716 O GLN 4 173 12.19000 9.58400 7.37400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2717 N MET 4 174 10.30500 8.44300 6.97400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2718 HN MET 4 174 9.80000 7.57700 7.04800 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2719 CA MET 4 174 9.66200 9.48200 6.19500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2720 HA MET 4 174 10.41600 10.08100 5.70000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2721 CB MET 4 174 8.75700 8.81800 5.13200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2722 HB1 MET 4 174 8.25200 9.59900 4.52500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2723 HB2 MET 4 174 7.96100 8.23300 5.64400 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2724 CG MET 4 174 9.50600 7.85200 4.18800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2725 HG1 MET 4 174 8.78000 7.43900 3.45400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2726 HG2 MET 4 174 9.86200 6.98000 4.78000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2727 SD MET 4 174 10.91500 8.58700 3.30100 SD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2728 CE MET 4 174 9.95900 9.84600 2.40800 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2729 HE1 MET 4 174 9.63600 10.66200 3.08700 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2730 HE2 MET 4 174 9.05200 9.39900 1.94600 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2731 HE3 MET 4 174 10.56600 10.29900 1.59700 HE3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2732 C MET 4 174 8.81100 10.44100 7.00700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2733 O MET 4 174 8.82600 11.65300 6.79900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2734 N THR 4 175 7.99800 9.91800 7.94300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2735 HN THR 4 175 8.04300 8.93700 8.13200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2736 CA THR 4 175 6.98800 10.70900 8.64600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2737 HA THR 4 175 6.70000 11.53800 8.01600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2738 CB THR 4 175 5.72500 9.92000 8.97200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2739 HB THR 4 175 5.95600 9.17800 9.76800 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2740 OG1 THR 4 175 5.24500 9.21900 7.83300 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2741 HG1 THR 4 175 5.40200 9.83600 7.09300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2742 CG2 THR 4 175 4.57300 10.84000 9.39700 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2743 HG21 THR 4 175 4.35500 11.57300 8.59100 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2744 HG22 THR 4 175 4.82500 11.40500 10.31800 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2745 HG23 THR 4 175 3.65900 10.24400 9.58900 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2746 C THR 4 175 7.51600 11.32300 9.92600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2747 O THR 4 175 7.21100 12.46600 10.24800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2748 N ALA 4 176 8.35200 10.59100 10.69000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2749 HN ALA 4 176 8.56300 9.64400 10.42700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2750 CA ALA 4 176 8.99300 11.06000 11.91200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2751 HA ALA 4 176 8.20500 11.15200 12.64800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2752 CB ALA 4 176 9.97600 9.99000 12.42900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2753 HB1 ALA 4 176 10.81300 9.83800 11.71500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2754 HB2 ALA 4 176 9.45100 9.02000 12.55400 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2755 HB3 ALA 4 176 10.40300 10.28600 13.41100 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2756 C ALA 4 176 9.67000 12.44500 11.88000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2757 O ALA 4 176 9.53200 13.16600 12.87300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2758 N PRO 4 177 10.35600 12.93700 10.83400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2759 CD PRO 4 177 10.89200 12.13600 9.72500 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2760 HD1 PRO 4 177 10.14200 12.13300 8.90400 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2761 HD2 PRO 4 177 11.13500 11.09000 10.01400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2762 CA PRO 4 177 10.91800 14.28900 10.83800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2763 HA PRO 4 177 11.53900 14.38000 11.71800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2764 CB PRO 4 177 11.72500 14.34500 9.52700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2765 HB1 PRO 4 177 12.59500 15.02900 9.60200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2766 HB2 PRO 4 177 11.07500 14.67000 8.68300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2767 CG PRO 4 177 12.13600 12.89400 9.28000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2768 HG1 PRO 4 177 12.39600 12.68500 8.22100 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2769 HG2 PRO 4 177 12.99400 12.61400 9.93100 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2770 C PRO 4 177 9.88800 15.41500 10.90200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2771 O PRO 4 177 10.27000 16.55900 11.14600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2772 N LEU 4 178 8.57900 15.13700 10.72200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2773 HN LEU 4 178 8.28300 14.20500 10.50600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2774 CA LEU 4 178 7.52700 16.13500 10.83600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2775 HA LEU 4 178 7.83400 16.99400 10.26300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2776 CB LEU 4 178 6.18400 15.61900 10.27300 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2777 HB1 LEU 4 178 5.36600 16.31800 10.56400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2778 HB2 LEU 4 178 5.95500 14.63000 10.72500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2779 CG LEU 4 178 6.14300 15.49800 8.73800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2780 HG LEU 4 178 6.93200 14.78000 8.40700 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2781 CD1 LEU 4 178 4.78200 14.95100 8.29700 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2782 HD11 LEU 4 178 3.96500 15.62000 8.64400 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2783 HD12 LEU 4 178 4.61000 13.93800 8.71500 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2784 HD13 LEU 4 178 4.73100 14.89600 7.19000 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2785 CD2 LEU 4 178 6.39400 16.84700 8.04800 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2786 HD21 LEU 4 178 7.44100 17.18600 8.18400 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2787 HD22 LEU 4 178 5.71500 17.62700 8.45200 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2788 HD23 LEU 4 178 6.20800 16.76200 6.95600 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2789 C LEU 4 178 7.31000 16.65100 12.25300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2790 O LEU 4 178 6.85300 17.77400 12.45300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2791 N ILE 4 179 7.68600 15.87200 13.28200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2792 HN ILE 4 179 8.03500 14.95200 13.11000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2793 CA ILE 4 179 7.66700 16.29000 14.68200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2794 HA ILE 4 179 6.66600 16.61200 14.94300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2795 CB ILE 4 179 8.06400 15.11100 15.56700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2796 HB ILE 4 179 9.01900 14.68000 15.18700 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2797 CG2 ILE 4 179 8.27700 15.55300 17.03400 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2798 HG21 ILE 4 179 7.36000 16.03500 17.43400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2799 HG22 ILE 4 179 9.12000 16.26300 17.14700 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2800 HG23 ILE 4 179 8.48700 14.67400 17.68000 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2801 CG1 ILE 4 179 6.97700 14.01200 15.47100 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2802 HG11 ILE 4 179 6.66900 13.86300 14.41400 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2803 HG12 ILE 4 179 6.07800 14.35700 16.03400 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2804 CD ILE 4 179 7.43300 12.65900 16.02600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2805 HD1 ILE 4 179 7.59800 12.72500 17.12400 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2806 HD2 ILE 4 179 8.37600 12.33400 15.53900 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2807 HD3 ILE 4 179 6.65200 11.88900 15.85100 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2808 C ILE 4 179 8.58800 17.48600 14.90000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2809 O ILE 4 179 8.20100 18.53400 15.41700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2810 N GLY 4 180 9.84500 17.37900 14.41500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2811 HN GLY 4 180 10.11300 16.51800 13.99400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2812 CA GLY 4 180 10.82000 18.46700 14.44300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2813 HA1 GLY 4 180 11.75700 18.08100 14.07500 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2814 HA2 GLY 4 180 10.88400 18.84000 15.45600 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2815 C GLY 4 180 10.45200 19.63800 13.56900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2816 O GLY 4 180 10.73100 20.78200 13.90700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2817 N TYR 4 181 9.79200 19.38200 12.42500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2818 HN TYR 4 181 9.63900 18.43200 12.15900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2819 CA TYR 4 181 9.22800 20.39300 11.54000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2820 HA TYR 4 181 10.03200 21.03500 11.20700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2821 CB TYR 4 181 8.59100 19.66600 10.32000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2822 HB1 TYR 4 181 7.67100 19.13000 10.62500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2823 HB2 TYR 4 181 9.31100 18.90800 9.94000 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2824 CG TYR 4 181 8.21000 20.54900 9.16500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2825 CD1 TYR 4 181 7.02500 21.30600 9.20500 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2826 HD1 TYR 4 181 6.41300 21.31100 10.09400 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2827 CE1 TYR 4 181 6.60200 22.02400 8.08100 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2828 HE1 TYR 4 181 5.68600 22.59300 8.10700 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2829 CZ TYR 4 181 7.34100 21.96200 6.89800 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2830 OH TYR 4 181 6.84700 22.60200 5.75600 OH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2831 HH TYR 4 181 7.46000 22.40900 4.99500 HH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2832 CD2 TYR 4 181 8.96400 20.53100 7.97800 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2833 HD2 TYR 4 181 9.86500 19.94200 7.91900 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2834 CE2 TYR 4 181 8.52500 21.22600 6.84300 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2835 HE2 TYR 4 181 9.08100 21.17700 5.91400 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2836 C TYR 4 181 8.20600 21.28200 12.25500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2837 O TYR 4 181 8.35300 22.49800 12.33300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2838 N TYR 4 182 7.14100 20.69500 12.82700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2839 HN TYR 4 182 7.02100 19.70000 12.78100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2840 CA TYR 4 182 6.07600 21.46300 13.44800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2841 HA TYR 4 182 5.92200 22.36000 12.86200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2842 CB TYR 4 182 4.76900 20.65400 13.49400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2843 HB1 TYR 4 182 4.01200 21.15200 14.13400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2844 HB2 TYR 4 182 4.96600 19.63100 13.87700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2845 CG TYR 4 182 4.20700 20.56900 12.11100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2846 CD1 TYR 4 182 3.76600 21.73600 11.46400 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2847 HD1 TYR 4 182 3.78700 22.68300 11.98500 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2848 CE1 TYR 4 182 3.33800 21.68900 10.13300 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2849 HE1 TYR 4 182 3.02600 22.59400 9.63500 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2850 CZ TYR 4 182 3.33000 20.47000 9.45300 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2851 OH TYR 4 182 2.93300 20.43600 8.11000 OH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2852 HH TYR 4 182 3.04300 21.31600 7.74300 HH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2853 CD2 TYR 4 182 4.16600 19.34600 11.42800 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2854 HD2 TYR 4 182 4.49900 18.44600 11.92300 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2855 CE2 TYR 4 182 3.72900 19.29400 10.09800 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2856 HE2 TYR 4 182 3.72700 18.35700 9.56300 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2857 C TYR 4 182 6.39400 21.98600 14.83200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2858 O TYR 4 182 5.82400 22.99300 15.25100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2859 N SER 4 183 7.35700 21.37500 15.55000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2860 HN SER 4 183 7.72000 20.48800 15.26200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2861 CA SER 4 183 7.97000 21.98500 16.73200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2862 HA SER 4 183 7.19600 22.18400 17.46000 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2863 CB SER 4 183 9.05500 21.09400 17.38800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2864 HB1 SER 4 183 9.49800 21.62300 18.26500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2865 HB2 SER 4 183 9.87500 20.88100 16.66800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2866 OG SER 4 183 8.48500 19.86500 17.84200 OG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2867 HG1 SER 4 183 8.25400 19.33700 17.05800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2868 C SER 4 183 8.60400 23.31800 16.37500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2869 O SER 4 183 8.36200 24.33500 17.01100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2870 N LYS 4 184 9.34500 23.34900 15.24900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2871 HN LYS 4 184 9.52200 22.50600 14.74700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2872 CA LYS 4 184 9.94200 24.54900 14.69900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2873 HA LYS 4 184 10.56700 24.96800 15.47900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2874 CB LYS 4 184 10.81800 24.16300 13.48700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2875 HB1 LYS 4 184 10.26800 24.31500 12.53100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2876 HB2 LYS 4 184 11.05300 23.07900 13.54800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2877 CG LYS 4 184 12.13500 24.92800 13.49200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2878 HG1 LYS 4 184 12.63700 24.70900 14.46700 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2879 HG2 LYS 4 184 11.89300 26.01600 13.46500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2880 CD LYS 4 184 13.03300 24.53700 12.31400 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2881 HD1 LYS 4 184 12.40400 24.47000 11.39400 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2882 HD2 LYS 4 184 13.45200 23.52000 12.49200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2883 CE LYS 4 184 14.13700 25.56100 12.08100 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2884 HE1 LYS 4 184 13.68700 26.52500 11.75100 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2885 HE2 LYS 4 184 14.85900 25.21200 11.31300 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2886 NZ LYS 4 184 14.84000 25.79100 13.36200 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2887 HZ1 LYS 4 184 15.30000 24.91400 13.67700 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2888 HZ2 LYS 4 184 14.13200 26.04700 14.08900 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2889 HZ3 LYS 4 184 15.53600 26.55500 13.28000 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2890 C LYS 4 184 8.95400 25.64000 14.27900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2891 O LYS 4 184 9.19000 26.83200 14.47500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2892 N GLU 4 185 7.80100 25.25900 13.69100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2893 HN GLU 4 185 7.67600 24.30300 13.43300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2894 CA GLU 4 185 6.71500 26.18500 13.39800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2895 HA GLU 4 185 7.12300 27.01900 12.84200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2896 CB GLU 4 185 5.59000 25.52600 12.55500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2897 HB1 GLU 4 185 4.78600 26.27700 12.37200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2898 HB2 GLU 4 185 5.14600 24.69800 13.15200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2899 CG GLU 4 185 6.02300 24.94600 11.18100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2900 HG1 GLU 4 185 5.15700 24.42100 10.72600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2901 HG2 GLU 4 185 6.83800 24.20600 11.31500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2902 CD GLU 4 185 6.49400 25.96700 10.15800 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2903 OE1 GLU 4 185 5.72100 26.88200 9.76300 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2904 OE2 GLU 4 185 7.62400 25.80800 9.62700 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2905 C GLU 4 185 6.08500 26.76200 14.66900 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2906 O GLU 4 185 5.75100 27.94000 14.73200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2907 N ALA 4 186 5.92500 25.94400 15.73100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2908 HN ALA 4 186 6.18000 24.97800 15.66700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2909 CA ALA 4 186 5.42000 26.38200 17.02100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2910 HA ALA 4 186 4.52900 26.96800 16.84800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2911 CB ALA 4 186 5.04900 25.15500 17.87400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2912 HB1 ALA 4 186 5.94800 24.53200 18.07500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2913 HB2 ALA 4 186 4.30800 24.53800 17.32600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2914 HB3 ALA 4 186 4.60800 25.47300 18.84200 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2915 C ALA 4 186 6.38100 27.28800 17.78800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2916 O ALA 4 186 5.95000 28.24100 18.43600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2917 N GLU 4 187 7.70100 27.03100 17.69500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2918 HN GLU 4 187 8.00600 26.16700 17.28300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2919 CA GLU 4 187 8.77500 27.91100 18.14100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2920 HA GLU 4 187 8.66500 28.08700 19.20100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2921 CB GLU 4 187 10.14900 27.25800 17.83900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2922 HB1 GLU 4 187 10.95200 28.02800 17.79500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2923 HB2 GLU 4 187 10.08900 26.78200 16.83700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2924 CG GLU 4 187 10.61800 26.19200 18.85900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2925 HG1 GLU 4 187 9.79200 25.49200 19.10000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2926 HG2 GLU 4 187 10.94600 26.67900 19.79800 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2927 CD GLU 4 187 11.78300 25.36500 18.30600 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2928 OE1 GLU 4 187 12.61100 25.90600 17.51700 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2929 OE2 GLU 4 187 11.84200 24.15500 18.63900 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2930 C GLU 4 187 8.74500 29.28100 17.46300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2931 O GLU 4 187 8.93000 30.31500 18.10100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2932 N ALA 4 188 8.49600 29.32200 16.13800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2933 HN ALA 4 188 8.43300 28.46700 15.62400 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2934 CA ALA 4 188 8.30600 30.55800 15.40000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2935 HA ALA 4 188 9.11400 31.23100 15.65100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2936 CB ALA 4 188 8.33600 30.25300 13.88700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2937 HB1 ALA 4 188 7.50400 29.57400 13.60800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2938 HB2 ALA 4 188 9.29400 29.76000 13.62100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2939 HB3 ALA 4 188 8.23700 31.19100 13.29900 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2940 C ALA 4 188 7.00800 31.28600 15.76000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2941 O ALA 4 188 6.95300 32.51500 15.79800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2942 N GLY 4 189 5.93600 30.52100 16.04500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2943 HN GLY 4 189 6.05300 29.52800 16.01000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2944 CA GLY 4 189 4.65100 31.04200 16.50300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2945 HA1 GLY 4 189 4.70900 32.11400 16.62600 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2946 HA2 GLY 4 189 4.41300 30.52800 17.42200 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2947 C GLY 4 189 3.52700 30.77800 15.54500 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2948 O GLY 4 189 2.39200 31.19400 15.76900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2949 N ASN 4 190 3.79900 30.05400 14.44900 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2950 HN ASN 4 190 4.73000 29.70500 14.33500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2951 CA ASN 4 190 2.87100 29.83200 13.35300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2952 HA ASN 4 190 2.20500 30.68400 13.27600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2953 CB ASN 4 190 3.63000 29.63000 12.01100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2954 HB1 ASN 4 190 2.92100 29.30500 11.22000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2955 HB2 ASN 4 190 4.40900 28.84800 12.12800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2956 CG ASN 4 190 4.31600 30.91900 11.56600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2957 OD1 ASN 4 190 5.11500 31.53900 12.24600 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2958 ND2 ASN 4 190 4.00600 31.34700 10.31400 ND2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2959 HD21 ASN 4 190 4.43600 32.20300 10.04200 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2960 HD22 ASN 4 190 3.37200 30.82900 9.75600 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2961 C ASN 4 190 1.97400 28.61900 13.57100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2962 O ASN 4 190 1.20700 28.23800 12.69200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2963 N THR 4 191 2.04700 27.98000 14.75300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2964 HN THR 4 191 2.66400 28.31600 15.46100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2965 CA THR 4 191 1.12700 26.91800 15.12500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2966 HA THR 4 191 0.12700 27.28600 14.93700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2967 CB THR 4 191 1.32400 25.61100 14.35200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2968 HB THR 4 191 1.56100 25.86700 13.29200 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2969 OG1 THR 4 191 0.12700 24.84900 14.35400 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2970 HG1 THR 4 191 -0.49900 25.37900 13.82600 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2971 CG2 THR 4 191 2.47000 24.73600 14.89400 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2972 HG21 THR 4 191 2.20600 24.28500 15.87300 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2973 HG22 THR 4 191 3.39200 25.33900 15.01500 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2974 HG23 THR 4 191 2.68300 23.90600 14.19000 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2975 C THR 4 191 1.23200 26.67200 16.61400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2976 O THR 4 191 2.09200 27.22300 17.29400 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2977 N LYS 4 192 0.35500 25.83000 17.18400 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2978 HN LYS 4 192 -0.39600 25.45500 16.63500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2979 CA LYS 4 192 0.45000 25.39600 18.55800 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2980 HA LYS 4 192 1.29700 25.87200 19.03300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2981 CB LYS 4 192 -0.83200 25.79000 19.31700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2982 HB1 LYS 4 192 -1.66300 25.08800 19.08400 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2983 HB2 LYS 4 192 -1.14200 26.77400 18.89200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2984 CG LYS 4 192 -0.65500 25.96300 20.83100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2985 HG1 LYS 4 192 0.39200 26.28600 21.03800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2986 HG2 LYS 4 192 -0.82300 24.98900 21.34400 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2987 CD LYS 4 192 -1.62200 27.04600 21.33000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2988 HD1 LYS 4 192 -2.66200 26.71000 21.10700 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2989 HD2 LYS 4 192 -1.42300 27.95400 20.70900 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2990 CE LYS 4 192 -1.47600 27.39600 22.80600 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2991 HE1 LYS 4 192 -0.42500 27.68100 23.03900 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2992 HE2 LYS 4 192 -1.77700 26.54200 23.45100 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2993 NZ LYS 4 192 -2.35100 28.55100 23.10200 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2994 HZ1 LYS 4 192 -3.33500 28.29800 22.86700 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2995 HZ2 LYS 4 192 -2.06200 29.35400 22.50500 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2996 HZ3 LYS 4 192 -2.28500 28.81600 24.10400 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2997 C LYS 4 192 0.68200 23.90000 18.61200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2998 O LYS 4 192 -0.12800 23.10200 18.15000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 2999 N TYR 4 193 1.82300 23.46600 19.17100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3000 HN TYR 4 193 2.48400 24.08900 19.57200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3001 CA TYR 4 193 2.17100 22.06100 19.22000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3002 HA TYR 4 193 1.63300 21.52400 18.44900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3003 CB TYR 4 193 3.69600 21.89900 18.98700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3004 HB1 TYR 4 193 4.28700 22.14100 19.89600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3005 HB2 TYR 4 193 4.01300 22.58900 18.17800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3006 CG TYR 4 193 4.03800 20.51400 18.52600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3007 CD1 TYR 4 193 4.31200 19.48500 19.44200 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3008 HD1 TYR 4 193 4.29000 19.68500 20.50200 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3009 CE1 TYR 4 193 4.61400 18.19400 18.98400 CE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3010 HE1 TYR 4 193 4.82400 17.40400 19.69000 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3011 CZ TYR 4 193 4.64700 17.93300 17.60900 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3012 OH TYR 4 193 4.94300 16.65900 17.10300 OH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3013 HH TYR 4 193 5.14300 16.07700 17.88200 HH 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3014 CD2 TYR 4 193 4.07800 20.23700 17.15200 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3015 HD2 TYR 4 193 3.87800 21.02700 16.44400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3016 CE2 TYR 4 193 4.37700 18.94800 16.69800 CE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3017 HE2 TYR 4 193 4.40200 18.71500 15.64800 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3018 C TYR 4 193 1.76900 21.47600 20.56300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3019 O TYR 4 193 2.01800 22.06700 21.61300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3020 N ALA 4 194 1.13300 20.29500 20.56800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3021 HN ALA 4 194 0.86300 19.84200 19.71200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3022 CA ALA 4 194 0.91900 19.56800 21.79300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3023 HA ALA 4 194 1.71000 19.81300 22.49200 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3024 CB ALA 4 194 -0.44000 19.89900 22.43600 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3025 HB1 ALA 4 194 -1.26900 19.61900 21.75500 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3026 HB2 ALA 4 194 -0.50300 20.98900 22.63600 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3027 HB3 ALA 4 194 -0.57000 19.35600 23.39600 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3028 C ALA 4 194 1.03500 18.08200 21.54100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3029 O ALA 4 194 0.71400 17.56500 20.47600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3030 N LYS 4 195 1.52500 17.36200 22.55300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3031 HN LYS 4 195 1.74800 17.78300 23.42300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3032 CA LYS 4 195 1.74100 15.94300 22.50200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3033 HA LYS 4 195 1.49000 15.53700 21.53300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3034 CB LYS 4 195 3.22200 15.69400 22.83200 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3035 HB1 LYS 4 195 3.43900 16.11200 23.84000 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3036 HB2 LYS 4 195 3.84000 16.25400 22.09100 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3037 CG LYS 4 195 3.68400 14.24200 22.79500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3038 HG1 LYS 4 195 3.64100 13.85200 21.74900 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3039 HG2 LYS 4 195 3.02500 13.59100 23.41500 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3040 CD LYS 4 195 5.12800 14.16200 23.30900 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3041 HD1 LYS 4 195 5.14000 14.52900 24.35900 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3042 HD2 LYS 4 195 5.76700 14.82000 22.67800 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3043 CE LYS 4 195 5.62500 12.73200 23.23700 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3044 HE1 LYS 4 195 5.68900 12.36800 22.18700 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3045 HE2 LYS 4 195 4.89800 12.11500 23.80900 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3046 NZ LYS 4 195 6.93500 12.53500 23.86900 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3047 HZ1 LYS 4 195 6.87400 12.79300 24.87000 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3048 HZ2 LYS 4 195 7.64200 13.09400 23.35600 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3049 HZ3 LYS 4 195 7.12000 11.50500 23.78300 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3050 C LYS 4 195 0.84300 15.30500 23.53600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3051 O LYS 4 195 0.76600 15.77400 24.67100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3052 N VAL 4 196 0.12000 14.24000 23.16000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3053 HN VAL 4 196 0.20300 13.87000 22.22700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3054 CA VAL 4 196 -0.73600 13.50500 24.06700 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3055 HA VAL 4 196 -0.73000 13.98200 25.03600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3056 CB VAL 4 196 -2.20100 13.42100 23.62100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3057 HB VAL 4 196 -2.79800 12.95000 24.43900 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3058 CG1 VAL 4 196 -2.73200 14.84900 23.39300 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3059 HG11 VAL 4 196 -2.23200 15.31100 22.51400 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3060 HG12 VAL 4 196 -2.54300 15.48600 24.28200 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3061 HG13 VAL 4 196 -3.82400 14.82100 23.19700 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3062 CG2 VAL 4 196 -2.39000 12.57900 22.34400 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3063 HG21 VAL 4 196 -2.07200 11.52600 22.50200 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3064 HG22 VAL 4 196 -1.80600 13.00600 21.50300 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3065 HG23 VAL 4 196 -3.46000 12.57200 22.05100 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3066 C VAL 4 196 -0.16200 12.12300 24.27100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3067 O VAL 4 196 0.45800 11.54100 23.38100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3068 N ASP 4 197 -0.38100 11.55200 25.46800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3069 HN ASP 4 197 -0.86300 12.02900 26.19100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3070 CA ASP 4 197 -0.12300 10.15800 25.73600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3071 HA ASP 4 197 0.81100 9.86000 25.27300 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3072 CB ASP 4 197 -0.03000 9.95200 27.27000 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3073 HB1 ASP 4 197 -0.96900 10.28200 27.75700 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3074 HB2 ASP 4 197 0.81300 10.55200 27.66900 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3075 CG ASP 4 197 0.20800 8.51400 27.69400 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3076 OD1 ASP 4 197 0.22300 7.59900 26.83000 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3077 OD2 ASP 4 197 0.32500 8.31800 28.92500 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3078 C ASP 4 197 -1.25100 9.35800 25.09400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3079 O ASP 4 197 -2.42000 9.44800 25.47100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3080 N GLY 4 198 -0.91800 8.57300 24.05800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3081 HN GLY 4 198 0.04800 8.50400 23.77500 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3082 CA GLY 4 198 -1.88900 7.77500 23.34300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3083 HA1 GLY 4 198 -1.53200 7.68100 22.33000 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3084 HA2 GLY 4 198 -2.86500 8.23700 23.40400 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3085 C GLY 4 198 -2.00700 6.38900 23.90300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3086 O GLY 4 198 -2.65900 5.53800 23.29800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3087 N THR 4 199 -1.36700 6.10100 25.05800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3088 HN THR 4 199 -0.79800 6.79800 25.52700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3089 CA THR 4 199 -1.47200 4.81600 25.74600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3090 HA THR 4 199 -1.64100 4.05700 25.00400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3091 CB THR 4 199 -0.23600 4.36100 26.51800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3092 HB THR 4 199 -0.39200 3.30600 26.85300 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3093 OG1 THR 4 199 0.06500 5.11400 27.67900 OG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3094 HG1 THR 4 199 0.21400 6.06100 27.41800 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3095 CG2 THR 4 199 0.97900 4.40700 25.59300 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3096 HG21 THR 4 199 1.20500 5.45600 25.29700 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3097 HG22 THR 4 199 0.79200 3.80800 24.68000 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3098 HG23 THR 4 199 1.87000 4.00200 26.11900 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3099 C THR 4 199 -2.66000 4.75500 26.66400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3100 O THR 4 199 -3.18800 3.67000 26.91000 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3101 N LYS 4 200 -3.12400 5.92400 27.14200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3102 HN LYS 4 200 -2.61900 6.76200 26.94200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3103 CA LYS 4 200 -4.28300 6.07700 27.99200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3104 HA LYS 4 200 -4.05300 5.57900 28.92100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3105 CB LYS 4 200 -4.53800 7.57600 28.25500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3106 HB1 LYS 4 200 -5.53500 7.72200 28.73200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3107 HB2 LYS 4 200 -4.55200 8.11800 27.28500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3108 CG LYS 4 200 -3.52100 8.25400 29.17100 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3109 HG1 LYS 4 200 -2.51300 8.27500 28.69900 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3110 HG2 LYS 4 200 -3.44400 7.68800 30.12800 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3111 CD LYS 4 200 -4.02200 9.66800 29.46200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3112 HD1 LYS 4 200 -5.00800 9.55800 29.97300 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3113 HD2 LYS 4 200 -4.19400 10.19600 28.49300 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3114 CE LYS 4 200 -3.09800 10.49300 30.33800 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3115 HE1 LYS 4 200 -2.15900 10.74600 29.79900 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3116 HE2 LYS 4 200 -2.86000 9.96400 31.28700 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3117 NZ LYS 4 200 -3.82200 11.72500 30.65900 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3118 HZ1 LYS 4 200 -4.68000 11.49900 31.19600 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3119 HZ2 LYS 4 200 -4.15200 12.15400 29.73800 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3120 HZ3 LYS 4 200 -3.24000 12.43200 31.12600 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3121 C LYS 4 200 -5.58700 5.50600 27.42100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3122 O LYS 4 200 -5.70500 5.23900 26.21900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3123 N PRO 4 201 -6.62700 5.33800 28.23500 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3124 CD PRO 4 201 -6.52700 5.16600 29.69200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3125 HD1 PRO 4 201 -6.55500 6.16400 30.18900 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3126 HD2 PRO 4 201 -5.60500 4.62200 29.99400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3127 CA PRO 4 201 -7.94400 4.98600 27.73100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3128 HA PRO 4 201 -7.84800 4.06200 27.18100 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3129 CB PRO 4 201 -8.78300 4.85400 29.01500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3130 HB1 PRO 4 201 -9.64200 4.16600 28.90100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3131 HB2 PRO 4 201 -9.14000 5.85400 29.35500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3132 CG PRO 4 201 -7.77300 4.36300 30.05500 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3133 HG1 PRO 4 201 -8.09300 4.56500 31.10100 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3134 HG2 PRO 4 201 -7.56900 3.27900 29.92300 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3135 C PRO 4 201 -8.51700 6.04100 26.79700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3136 O PRO 4 201 -8.27500 7.23000 26.97700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3137 N VAL 4 202 -9.31400 5.63200 25.79300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3138 HN VAL 4 202 -9.44800 4.65700 25.66700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3139 CA VAL 4 202 -9.88700 6.48400 24.75000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3140 HA VAL 4 202 -9.07200 6.86600 24.14900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3141 CB VAL 4 202 -10.78500 5.61200 23.86700 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3142 HB VAL 4 202 -11.49900 5.04800 24.51000 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3143 CG1 VAL 4 202 -11.59300 6.43600 22.84900 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3144 HG11 VAL 4 202 -10.91500 7.07400 22.24400 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3145 HG12 VAL 4 202 -12.34200 7.08600 23.34500 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3146 HG13 VAL 4 202 -12.13300 5.75800 22.15200 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3147 CG2 VAL 4 202 -9.89900 4.59900 23.10900 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3148 HG21 VAL 4 202 -9.32800 3.94000 23.79400 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3149 HG22 VAL 4 202 -9.17700 5.14000 22.45900 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3150 HG23 VAL 4 202 -10.53000 3.95900 22.45500 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3151 C VAL 4 202 -10.62500 7.71800 25.28700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3152 O VAL 4 202 -10.49900 8.83800 24.79600 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3153 N ALA 4 203 -11.39000 7.55600 26.38300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3154 HN ALA 4 203 -11.46000 6.65800 26.79900 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3155 CA ALA 4 203 -12.06400 8.65200 27.05000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3156 HA ALA 4 203 -12.58300 9.23100 26.29800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3157 CB ALA 4 203 -13.09400 8.07600 28.03800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3158 HB1 ALA 4 203 -12.58600 7.49500 28.83800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3159 HB2 ALA 4 203 -13.79900 7.40400 27.50500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3160 HB3 ALA 4 203 -13.67700 8.89400 28.51200 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3161 C ALA 4 203 -11.13000 9.62800 27.77600 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3162 O ALA 4 203 -11.41900 10.81900 27.88300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3163 N GLU 4 204 -9.96900 9.16100 28.26200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3164 HN GLU 4 204 -9.69200 8.21200 28.13100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3165 CA GLU 4 204 -8.96100 10.00200 28.87600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3166 HA GLU 4 204 -9.44400 10.73700 29.50400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3167 CB GLU 4 204 -8.01400 9.17300 29.75500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3168 HB1 GLU 4 204 -7.05500 9.72200 29.88800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3169 HB2 GLU 4 204 -7.77700 8.20400 29.26300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3170 CG GLU 4 204 -8.57700 8.91700 31.16700 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3171 HG1 GLU 4 204 -9.48500 8.28200 31.13900 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3172 HG2 GLU 4 204 -8.81700 9.87500 31.67000 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3173 CD GLU 4 204 -7.52100 8.23000 32.01700 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3174 OE1 GLU 4 204 -6.43700 8.85300 32.19000 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3175 OE2 GLU 4 204 -7.78800 7.09600 32.47900 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3176 C GLU 4 204 -8.16500 10.78100 27.84200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3177 O GLU 4 204 -7.95500 11.98000 27.99900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3178 N VAL 4 205 -7.76700 10.14400 26.71700 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3179 HN VAL 4 205 -7.87400 9.15000 26.64600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3180 CA VAL 4 205 -7.17100 10.83900 25.57400 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3181 HA VAL 4 205 -6.29000 11.35300 25.93400 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3182 CB VAL 4 205 -6.76100 9.90600 24.43400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3183 HB VAL 4 205 -7.66300 9.42800 23.98600 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3184 CG1 VAL 4 205 -5.99800 10.70200 23.35100 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3185 HG11 VAL 4 205 -5.10600 11.19000 23.80300 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3186 HG12 VAL 4 205 -6.63000 11.48700 22.88900 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3187 HG13 VAL 4 205 -5.64700 10.01700 22.55300 HG13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3188 CG2 VAL 4 205 -5.83500 8.80300 24.97100 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3189 HG21 VAL 4 205 -6.33700 8.16800 25.72700 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3190 HG22 VAL 4 205 -4.93200 9.25700 25.43500 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3191 HG23 VAL 4 205 -5.49700 8.14200 24.14600 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3192 C VAL 4 205 -8.11500 11.90100 25.02300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3193 O VAL 4 205 -7.71800 13.03700 24.75300 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3194 N ARG 4 206 -9.42500 11.58800 24.91100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3195 HN ARG 4 206 -9.70900 10.63500 25.06100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3196 CA ARG 4 206 -10.47400 12.56700 24.65500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3197 HA ARG 4 206 -10.30200 12.97500 23.66900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3198 CB ARG 4 206 -11.88400 11.91200 24.69400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3199 HB1 ARG 4 206 -12.05100 11.49900 25.70900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3200 HB2 ARG 4 206 -11.90500 11.05500 23.98700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3201 CG ARG 4 206 -13.03300 12.89100 24.37300 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3202 HG1 ARG 4 206 -12.97600 13.16800 23.30000 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3203 HG2 ARG 4 206 -12.88600 13.83100 24.95400 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3204 CD ARG 4 206 -14.43800 12.37000 24.68800 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3205 HD1 ARG 4 206 -14.47000 11.92000 25.70600 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3206 HD2 ARG 4 206 -14.74900 11.61900 23.92500 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3207 NE ARG 4 206 -15.33700 13.56900 24.66800 NE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3208 HE ARG 4 206 -14.93900 14.50200 24.81000 HE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3209 CZ ARG 4 206 -16.64400 13.54900 24.39700 CZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3210 NH1 ARG 4 206 -17.33500 12.41800 24.30100 NH1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3211 HH11 ARG 4 206 -16.86400 11.56600 24.44600 HH11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3212 HH12 ARG 4 206 -18.28100 12.45800 24.00100 HH12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3213 NH2 ARG 4 206 -17.26800 14.70400 24.22200 NH2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3214 HH21 ARG 4 206 -18.16700 14.71100 23.80200 HH21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3215 HH22 ARG 4 206 -16.71100 15.52600 24.34400 HH22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3216 C ARG 4 206 -10.42900 13.75900 25.61100 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3217 O ARG 4 206 -10.40000 14.90500 25.17500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3218 N ALA 4 207 -10.38200 13.52100 26.93300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3219 HN ALA 4 207 -10.39800 12.57800 27.27000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3220 CA ALA 4 207 -10.30300 14.55600 27.94600 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3221 HA ALA 4 207 -11.14500 15.21900 27.79500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3222 CB ALA 4 207 -10.40600 13.90500 29.33800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3223 HB1 ALA 4 207 -9.52900 13.24900 29.52800 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3224 HB2 ALA 4 207 -11.32200 13.27700 29.39200 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3225 HB3 ALA 4 207 -10.46000 14.67800 30.13100 HB3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3226 C ALA 4 207 -9.04800 15.43400 27.89800 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3227 O ALA 4 207 -9.11200 16.63600 28.15100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3228 N ASP 4 208 -7.86600 14.86800 27.58300 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3229 HN ASP 4 208 -7.78600 13.87100 27.48700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3230 CA ASP 4 208 -6.65400 15.64700 27.38200 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3231 HA ASP 4 208 -6.54700 16.34300 28.19800 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3232 CB ASP 4 208 -5.40100 14.76100 27.32400 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3233 HB1 ASP 4 208 -4.49400 15.37100 27.12200 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3234 HB2 ASP 4 208 -5.49600 14.00000 26.51800 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3235 CG ASP 4 208 -5.18400 14.05900 28.63800 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3236 OD1 ASP 4 208 -5.49100 14.60400 29.73900 OD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3237 OD2 ASP 4 208 -4.62900 12.93800 28.56600 OD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3238 C ASP 4 208 -6.70900 16.48400 26.11700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3239 O ASP 4 208 -6.30100 17.64400 26.10800 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3240 N LEU 4 209 -7.25600 15.93500 25.02100 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3241 HN LEU 4 209 -7.53500 14.97000 25.03000 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3242 CA LEU 4 209 -7.51600 16.67900 23.80500 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3243 HA LEU 4 209 -6.59300 17.14200 23.48600 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3244 CB LEU 4 209 -8.06800 15.74600 22.71500 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3245 HB1 LEU 4 209 -8.51600 16.34700 21.89100 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3246 HB2 LEU 4 209 -8.87700 15.12000 23.15400 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3247 CG LEU 4 209 -7.01000 14.83000 22.09000 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3248 HG LEU 4 209 -6.52000 14.22100 22.88700 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3249 CD1 LEU 4 209 -7.71200 13.88800 21.11800 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3250 HD11 LEU 4 209 -8.23100 14.46700 20.32500 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3251 HD12 LEU 4 209 -8.45800 13.28100 21.67000 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3252 HD13 LEU 4 209 -6.97600 13.20800 20.64500 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3253 CD2 LEU 4 209 -5.94200 15.64600 21.36100 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3254 HD21 LEU 4 209 -5.28400 16.17900 22.08000 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3255 HD22 LEU 4 209 -6.45100 16.40100 20.72700 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3256 HD23 LEU 4 209 -5.30600 15.00000 20.72200 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3257 C LEU 4 209 -8.49200 17.82600 23.99200 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3258 O LEU 4 209 -8.23400 18.93900 23.55500 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3259 N GLU 4 210 -9.62000 17.57400 24.69000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3260 HN GLU 4 210 -9.83400 16.63500 24.96700 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3261 CA GLU 4 210 -10.59400 18.58500 25.06900 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3262 HA GLU 4 210 -10.98300 18.98900 24.14500 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3263 CB GLU 4 210 -11.78300 17.91500 25.83900 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3264 HB1 GLU 4 210 -11.79000 18.21900 26.90600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3265 HB2 GLU 4 210 -11.66200 16.81300 25.80500 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3266 CG GLU 4 210 -13.13600 18.26500 25.16900 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3267 HG1 GLU 4 210 -13.02500 18.19900 24.07300 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3268 HG2 GLU 4 210 -13.32400 19.33000 25.41800 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3269 CD GLU 4 210 -14.39800 17.45800 25.50000 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3270 OE1 GLU 4 210 -14.49700 16.22500 25.24900 OE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3271 OE2 GLU 4 210 -15.37400 18.16600 25.86200 OE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3272 C GLU 4 210 -9.96200 19.78400 25.79400 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3273 O GLU 4 210 -10.16900 20.93900 25.43200 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3274 N LYS 4 211 -9.06800 19.52500 26.77200 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3275 HN LYS 4 211 -8.91100 18.57200 27.02600 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3276 CA LYS 4 211 -8.26300 20.53400 27.45300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3277 HA LYS 4 211 -8.93600 21.22800 27.93900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3278 CB LYS 4 211 -7.36100 19.84800 28.50800 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3279 HB1 LYS 4 211 -6.53300 20.52100 28.82600 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3280 HB2 LYS 4 211 -6.89500 18.96000 28.02700 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3281 CG LYS 4 211 -8.12800 19.40600 29.75600 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3282 HG1 LYS 4 211 -9.07800 18.92500 29.42400 HG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3283 HG2 LYS 4 211 -8.39400 20.30100 30.36100 HG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3284 CD LYS 4 211 -7.31500 18.39300 30.57200 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3285 HD1 LYS 4 211 -6.42300 18.89300 31.01000 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3286 HD2 LYS 4 211 -6.95000 17.63000 29.84400 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3287 CE LYS 4 211 -8.15100 17.70300 31.64400 CE 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3288 HE1 LYS 4 211 -9.16700 17.47500 31.24900 HE1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3289 HE2 LYS 4 211 -8.25200 18.35300 32.54200 HE2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3290 NZ LYS 4 211 -7.50500 16.42800 32.02000 NZ 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3291 HZ1 LYS 4 211 -6.56300 16.60800 32.41600 HZ1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3292 HZ2 LYS 4 211 -7.37600 15.83800 31.16400 HZ2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3293 HZ3 LYS 4 211 -8.09000 15.91500 32.70800 HZ3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3294 C LYS 4 211 -7.33700 21.39700 26.58700 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3295 O LYS 4 211 -7.04000 22.53100 26.92700 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3296 N ILE 4 212 -6.81700 20.85500 25.47000 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3297 HN ILE 4 212 -7.06700 19.92800 25.20100 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3298 CA ILE 4 212 -5.86300 21.55700 24.62100 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3299 HA ILE 4 212 -5.24100 22.19000 25.23700 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3300 CB ILE 4 212 -4.94700 20.52900 23.94100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3301 HB ILE 4 212 -5.58900 19.72300 23.51100 HB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3302 CG2 ILE 4 212 -4.11200 21.15600 22.80200 CG2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3303 HG21 ILE 4 212 -3.56100 22.04500 23.17200 HG21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3304 HG22 ILE 4 212 -4.76300 21.46200 21.95500 HG22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3305 HG23 ILE 4 212 -3.37800 20.42100 22.41500 HG23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3306 CG1 ILE 4 212 -4.01500 19.88900 25.00400 CG1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3307 HG11 ILE 4 212 -4.59000 19.70400 25.93900 HG11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3308 HG12 ILE 4 212 -3.20800 20.61200 25.25400 HG12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3309 CD ILE 4 212 -3.39900 18.55100 24.57300 CD 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3310 HD1 ILE 4 212 -2.81800 18.65300 23.63400 HD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3311 HD2 ILE 4 212 -4.20000 17.79800 24.41200 HD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3312 HD3 ILE 4 212 -2.72100 18.16600 25.36600 HD3 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3313 C ILE 4 212 -6.56800 22.50100 23.64000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3314 O ILE 4 212 -6.02700 23.52500 23.22100 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3315 N LEU 4 213 -7.82100 22.17400 23.25600 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3316 HN LEU 4 213 -8.26100 21.37100 23.65200 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3317 CA LEU 4 213 -8.56500 22.89700 22.24000 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3318 HA LEU 4 213 -7.87900 23.47300 21.63900 HA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3319 CB LEU 4 213 -9.29800 21.90300 21.30100 CB 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3320 HB1 LEU 4 213 -9.80200 22.47100 20.48900 HB1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3321 HB2 LEU 4 213 -10.08400 21.37300 21.88300 HB2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3322 CG LEU 4 213 -8.38300 20.83400 20.66200 CG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3323 HG LEU 4 213 -7.90300 20.26000 21.49000 HG 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3324 CD1 LEU 4 213 -9.21700 19.84200 19.83700 CD1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3325 HD11 LEU 4 213 -9.72900 20.37200 19.00600 HD11 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3326 HD12 LEU 4 213 -9.98900 19.37200 20.48300 HD12 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3327 HD13 LEU 4 213 -8.56900 19.04700 19.41500 HD13 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3328 CD2 LEU 4 213 -7.26200 21.43700 19.80200 CD2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3329 HD21 LEU 4 213 -6.69900 22.21300 20.36000 HD21 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3330 HD22 LEU 4 213 -7.67500 21.89300 18.87900 HD22 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3331 HD23 LEU 4 213 -6.53700 20.65000 19.51900 HD23 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3332 C LEU 4 213 -9.57000 23.90200 22.79300 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3333 O LEU 4 213 -9.48700 25.09800 22.45900 O 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3334 N GLY 4 214 -10.55000 23.46600 23.59800 N 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3335 HN GLY 4 214 -10.54900 22.53100 23.97300 HN 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3336 CA GLY 4 214 -11.72300 24.24100 23.99300 CA 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3337 HA1 GLY 4 214 -11.91700 25.00000 23.24500 HA1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3338 HA2 GLY 4 214 -11.53700 24.64900 24.97400 HA2 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3339 C GLY 4 214 -12.97700 23.34500 24.08000 C 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3340 OT1 GLY 4 214 -14.10900 23.82200 23.83300 OT1 0 0 0.00000 0.000 0.000 0 4AKE +ATOM 3341 OT2 GLY 4 214 -12.83600 22.12500 24.35500 OT2 0 0 0.00000 0.000 0.000 0 4AKE +FORMAT CONECT (a6,14i6) +FORMAT ORDER (a6,i6,13f6.3) +CONECT 1 +ORDER 1 +CONECT 2 +ORDER 2 +CONECT 3 +ORDER 3 +CONECT 4 +ORDER 4 +CONECT 5 +ORDER 5 +CONECT 6 +ORDER 6 +CONECT 7 +ORDER 7 +CONECT 8 +ORDER 8 +CONECT 9 +ORDER 9 +CONECT 10 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+CONECT 3337 +ORDER 3337 +CONECT 3338 +ORDER 3338 +CONECT 3339 +ORDER 3339 +CONECT 3340 +ORDER 3340 +CONECT 3341 +ORDER 3341 +END diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf_formatted.pdb b/testsuite/MDAnalysisTests/data/adk_autopsf_formatted.pdb new file mode 100644 index 00000000000..673a5538468 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/adk_autopsf_formatted.pdb @@ -0,0 +1,3341 @@ +ATOM 1 N MET 4 1 -11.053 26.680 12.742 0.00 0.00 4AKE +ATOM 2 HT1 MET 4 1 -10.557 27.134 11.954 0.00 0.00 4AKE +ATOM 3 HT2 MET 4 1 -11.565 27.408 13.276 0.00 0.00 4AKE +ATOM 4 HT3 MET 4 1 -11.767 26.028 12.338 0.00 0.00 4AKE +ATOM 5 CA MET 4 1 -10.097 25.954 13.632 0.00 0.00 4AKE +ATOM 6 HA MET 4 1 -9.303 26.646 13.886 0.00 0.00 4AKE +ATOM 7 CB MET 4 1 -10.869 25.530 14.911 0.00 0.00 4AKE +ATOM 8 HB1 MET 4 1 -11.365 24.545 14.758 0.00 0.00 4AKE +ATOM 9 HB2 MET 4 1 -11.686 26.258 15.124 0.00 0.00 4AKE +ATOM 10 CG MET 4 1 -9.993 25.509 16.181 0.00 0.00 4AKE +ATOM 11 HG1 MET 4 1 -10.547 26.033 16.994 0.00 0.00 4AKE +ATOM 12 HG2 MET 4 1 -9.068 26.105 16.010 0.00 0.00 4AKE +ATOM 13 SD MET 4 1 -9.555 23.853 16.769 0.00 0.00 4AKE +ATOM 14 CE MET 4 1 -11.146 23.543 17.595 0.00 0.00 4AKE +ATOM 15 HE1 MET 4 1 -12.000 23.597 16.888 0.00 0.00 4AKE +ATOM 16 HE2 MET 4 1 -11.328 24.280 18.409 0.00 0.00 4AKE +ATOM 17 HE3 MET 4 1 -11.161 22.534 18.063 0.00 0.00 4AKE +ATOM 18 C MET 4 1 -9.484 24.769 12.896 0.00 0.00 4AKE +ATOM 19 O MET 4 1 -10.210 23.949 12.352 0.00 0.00 4AKE +ATOM 20 N ARG 4 2 -8.155 24.716 12.738 0.00 0.00 4AKE +ATOM 21 HN ARG 4 2 -7.563 25.457 13.113 0.00 0.00 4AKE +ATOM 22 CA ARG 4 2 -7.477 23.806 11.838 0.00 0.00 4AKE +ATOM 23 HA ARG 4 2 -8.177 23.121 11.390 0.00 0.00 4AKE +ATOM 24 CB ARG 4 2 -6.746 24.609 10.745 0.00 0.00 4AKE +ATOM 25 HB1 ARG 4 2 -6.241 23.910 10.040 0.00 0.00 4AKE +ATOM 26 HB2 ARG 4 2 -5.956 25.213 11.249 0.00 0.00 4AKE +ATOM 27 CG ARG 4 2 -7.630 25.576 9.934 0.00 0.00 4AKE +ATOM 28 HG1 ARG 4 2 -8.642 25.663 10.378 0.00 0.00 4AKE +ATOM 29 HG2 ARG 4 2 -7.756 25.124 8.929 0.00 0.00 4AKE +ATOM 30 CD ARG 4 2 -7.013 26.977 9.855 0.00 0.00 4AKE +ATOM 31 HD1 ARG 4 2 -5.908 26.897 9.963 0.00 0.00 4AKE +ATOM 32 HD2 ARG 4 2 -7.396 27.635 10.671 0.00 0.00 4AKE +ATOM 33 NE ARG 4 2 -7.357 27.538 8.504 0.00 0.00 4AKE +ATOM 34 HE ARG 4 2 -7.993 27.046 7.925 0.00 0.00 4AKE +ATOM 35 CZ ARG 4 2 -6.663 28.532 7.937 0.00 0.00 4AKE +ATOM 36 NH1 ARG 4 2 -5.740 29.204 8.611 0.00 0.00 4AKE +ATOM 37 HH11 ARG 4 2 -5.508 28.887 9.528 0.00 0.00 4AKE +ATOM 38 HH12 ARG 4 2 -5.228 29.935 8.188 0.00 0.00 4AKE +ATOM 39 NH2 ARG 4 2 -6.898 28.852 6.667 0.00 0.00 4AKE +ATOM 40 HH21 ARG 4 2 -7.598 28.372 6.157 0.00 0.00 4AKE +ATOM 41 HH22 ARG 4 2 -6.375 29.585 6.248 0.00 0.00 4AKE +ATOM 42 C ARG 4 2 -6.428 22.993 12.568 0.00 0.00 4AKE +ATOM 43 O ARG 4 2 -5.577 23.543 13.263 0.00 0.00 4AKE +ATOM 44 N ILE 4 3 -6.474 21.656 12.431 0.00 0.00 4AKE +ATOM 45 HN ILE 4 3 -7.151 21.219 11.837 0.00 0.00 4AKE +ATOM 46 CA ILE 4 3 -5.645 20.766 13.229 0.00 0.00 4AKE +ATOM 47 HA ILE 4 3 -4.846 21.320 13.693 0.00 0.00 4AKE +ATOM 48 CB ILE 4 3 -6.475 20.079 14.320 0.00 0.00 4AKE +ATOM 49 HB ILE 4 3 -7.212 19.409 13.823 0.00 0.00 4AKE +ATOM 50 CG2 ILE 4 3 -5.542 19.237 15.215 0.00 0.00 4AKE +ATOM 51 HG21 ILE 4 3 -4.695 19.852 15.586 0.00 0.00 4AKE +ATOM 52 HG22 ILE 4 3 -5.128 18.363 14.670 0.00 0.00 4AKE +ATOM 53 HG23 ILE 4 3 -6.095 18.846 16.090 0.00 0.00 4AKE +ATOM 54 CG1 ILE 4 3 -7.306 21.073 15.176 0.00 0.00 4AKE +ATOM 55 HG11 ILE 4 3 -7.826 21.809 14.527 0.00 0.00 4AKE +ATOM 56 HG12 ILE 4 3 -6.630 21.651 15.837 0.00 0.00 4AKE +ATOM 57 CD ILE 4 3 -8.386 20.388 16.021 0.00 0.00 4AKE +ATOM 58 HD1 ILE 4 3 -7.956 19.616 16.690 0.00 0.00 4AKE +ATOM 59 HD2 ILE 4 3 -9.138 19.912 15.357 0.00 0.00 4AKE +ATOM 60 HD3 ILE 4 3 -8.909 21.131 16.659 0.00 0.00 4AKE +ATOM 61 C ILE 4 3 -5.006 19.701 12.340 0.00 0.00 4AKE +ATOM 62 O ILE 4 3 -5.671 19.161 11.460 0.00 0.00 4AKE +ATOM 63 N ILE 4 4 -3.711 19.362 12.544 0.00 0.00 4AKE +ATOM 64 HN ILE 4 4 -3.167 19.880 13.206 0.00 0.00 4AKE +ATOM 65 CA ILE 4 4 -3.074 18.168 11.972 0.00 0.00 4AKE +ATOM 66 HA ILE 4 4 -3.706 17.739 11.207 0.00 0.00 4AKE +ATOM 67 CB ILE 4 4 -1.689 18.443 11.366 0.00 0.00 4AKE +ATOM 68 HB ILE 4 4 -1.054 18.928 12.142 0.00 0.00 4AKE +ATOM 69 CG2 ILE 4 4 -0.999 17.134 10.901 0.00 0.00 4AKE +ATOM 70 HG21 ILE 4 4 -1.624 16.620 10.138 0.00 0.00 4AKE +ATOM 71 HG22 ILE 4 4 -0.810 16.431 11.736 0.00 0.00 4AKE +ATOM 72 HG23 ILE 4 4 -0.012 17.352 10.445 0.00 0.00 4AKE +ATOM 73 CG1 ILE 4 4 -1.807 19.409 10.169 0.00 0.00 4AKE +ATOM 74 HG11 ILE 4 4 -2.488 20.237 10.447 0.00 0.00 4AKE +ATOM 75 HG12 ILE 4 4 -2.271 18.866 9.315 0.00 0.00 4AKE +ATOM 76 CD ILE 4 4 -0.463 20.006 9.734 0.00 0.00 4AKE +ATOM 77 HD1 ILE 4 4 0.278 19.216 9.495 0.00 0.00 4AKE +ATOM 78 HD2 ILE 4 4 -0.036 20.641 10.540 0.00 0.00 4AKE +ATOM 79 HD3 ILE 4 4 -0.587 20.630 8.826 0.00 0.00 4AKE +ATOM 80 C ILE 4 4 -2.911 17.124 13.068 0.00 0.00 4AKE +ATOM 81 O ILE 4 4 -2.479 17.440 14.178 0.00 0.00 4AKE +ATOM 82 N LEU 4 5 -3.234 15.843 12.787 0.00 0.00 4AKE +ATOM 83 HN LEU 4 5 -3.655 15.611 11.903 0.00 0.00 4AKE +ATOM 84 CA LEU 4 5 -2.941 14.746 13.693 0.00 0.00 4AKE +ATOM 85 HA LEU 4 5 -2.727 15.144 14.676 0.00 0.00 4AKE +ATOM 86 CB LEU 4 5 -4.125 13.766 13.851 0.00 0.00 4AKE +ATOM 87 HB1 LEU 4 5 -3.880 13.034 14.650 0.00 0.00 4AKE +ATOM 88 HB2 LEU 4 5 -4.262 13.202 12.899 0.00 0.00 4AKE +ATOM 89 CG LEU 4 5 -5.473 14.430 14.196 0.00 0.00 4AKE +ATOM 90 HG LEU 4 5 -5.761 15.074 13.329 0.00 0.00 4AKE +ATOM 91 CD1 LEU 4 5 -6.539 13.343 14.366 0.00 0.00 4AKE +ATOM 92 HD11 LEU 4 5 -6.273 12.670 15.209 0.00 0.00 4AKE +ATOM 93 HD12 LEU 4 5 -6.618 12.729 13.442 0.00 0.00 4AKE +ATOM 94 HD13 LEU 4 5 -7.530 13.795 14.577 0.00 0.00 4AKE +ATOM 95 CD2 LEU 4 5 -5.432 15.316 15.452 0.00 0.00 4AKE +ATOM 96 HD21 LEU 4 5 -4.573 16.018 15.432 0.00 0.00 4AKE +ATOM 97 HD22 LEU 4 5 -5.369 14.689 16.362 0.00 0.00 4AKE +ATOM 98 HD23 LEU 4 5 -6.359 15.920 15.524 0.00 0.00 4AKE +ATOM 99 C LEU 4 5 -1.697 13.972 13.276 0.00 0.00 4AKE +ATOM 100 O LEU 4 5 -1.602 13.391 12.192 0.00 0.00 4AKE +ATOM 101 N LEU 4 6 -0.698 13.933 14.170 0.00 0.00 4AKE +ATOM 102 HN LEU 4 6 -0.817 14.371 15.069 0.00 0.00 4AKE +ATOM 103 CA LEU 4 6 0.610 13.369 13.924 0.00 0.00 4AKE +ATOM 104 HA LEU 4 6 0.679 13.057 12.892 0.00 0.00 4AKE +ATOM 105 CB LEU 4 6 1.657 14.471 14.225 0.00 0.00 4AKE +ATOM 106 HB1 LEU 4 6 2.035 14.381 15.266 0.00 0.00 4AKE +ATOM 107 HB2 LEU 4 6 1.120 15.448 14.180 0.00 0.00 4AKE +ATOM 108 CG LEU 4 6 2.849 14.603 13.255 0.00 0.00 4AKE +ATOM 109 HG LEU 4 6 3.482 13.688 13.316 0.00 0.00 4AKE +ATOM 110 CD1 LEU 4 6 2.410 14.818 11.796 0.00 0.00 4AKE +ATOM 111 HD11 LEU 4 6 1.684 15.657 11.734 0.00 0.00 4AKE +ATOM 112 HD12 LEU 4 6 1.935 13.914 11.367 0.00 0.00 4AKE +ATOM 113 HD13 LEU 4 6 3.286 15.079 11.165 0.00 0.00 4AKE +ATOM 114 CD2 LEU 4 6 3.694 15.803 13.708 0.00 0.00 4AKE +ATOM 115 HD21 LEU 4 6 4.046 15.660 14.753 0.00 0.00 4AKE +ATOM 116 HD22 LEU 4 6 3.086 16.732 13.677 0.00 0.00 4AKE +ATOM 117 HD23 LEU 4 6 4.578 15.942 13.054 0.00 0.00 4AKE +ATOM 118 C LEU 4 6 0.799 12.131 14.797 0.00 0.00 4AKE +ATOM 119 O LEU 4 6 0.167 11.973 15.838 0.00 0.00 4AKE +ATOM 120 N GLY 4 7 1.632 11.158 14.382 0.00 0.00 4AKE +ATOM 121 HN GLY 4 7 2.162 11.273 13.547 0.00 0.00 4AKE +ATOM 122 CA GLY 4 7 1.895 9.974 15.203 0.00 0.00 4AKE +ATOM 123 HA1 GLY 4 7 1.135 9.856 15.965 0.00 0.00 4AKE +ATOM 124 HA2 GLY 4 7 2.883 10.086 15.626 0.00 0.00 4AKE +ATOM 125 C GLY 4 7 1.878 8.709 14.404 0.00 0.00 4AKE +ATOM 126 O GLY 4 7 1.370 8.663 13.278 0.00 0.00 4AKE +ATOM 127 N ALA 4 8 2.392 7.617 14.993 0.00 0.00 4AKE +ATOM 128 HN ALA 4 8 2.785 7.695 15.911 0.00 0.00 4AKE +ATOM 129 CA ALA 4 8 2.606 6.328 14.367 0.00 0.00 4AKE +ATOM 130 HA ALA 4 8 3.321 6.497 13.574 0.00 0.00 4AKE +ATOM 131 CB ALA 4 8 3.276 5.409 15.411 0.00 0.00 4AKE +ATOM 132 HB1 ALA 4 8 2.620 5.235 16.289 0.00 0.00 4AKE +ATOM 133 HB2 ALA 4 8 4.215 5.876 15.786 0.00 0.00 4AKE +ATOM 134 HB3 ALA 4 8 3.563 4.421 14.994 0.00 0.00 4AKE +ATOM 135 C ALA 4 8 1.361 5.649 13.752 0.00 0.00 4AKE +ATOM 136 O ALA 4 8 0.207 6.056 13.981 0.00 0.00 4AKE +ATOM 137 N PRO 4 9 1.500 4.604 12.937 0.00 0.00 4AKE +ATOM 138 CD PRO 4 9 2.744 4.253 12.240 0.00 0.00 4AKE +ATOM 139 HD1 PRO 4 9 3.409 3.692 12.935 0.00 0.00 4AKE +ATOM 140 HD2 PRO 4 9 3.275 5.150 11.854 0.00 0.00 4AKE +ATOM 141 CA PRO 4 9 0.391 3.743 12.537 0.00 0.00 4AKE +ATOM 142 HA PRO 4 9 -0.315 4.324 11.967 0.00 0.00 4AKE +ATOM 143 CB PRO 4 9 1.080 2.644 11.701 0.00 0.00 4AKE +ATOM 144 HB1 PRO 4 9 0.417 2.185 10.947 0.00 0.00 4AKE +ATOM 145 HB2 PRO 4 9 1.477 1.840 12.369 0.00 0.00 4AKE +ATOM 146 CG PRO 4 9 2.297 3.345 11.095 0.00 0.00 4AKE +ATOM 147 HG1 PRO 4 9 3.104 2.633 10.811 0.00 0.00 4AKE +ATOM 148 HG2 PRO 4 9 2.015 3.953 10.212 0.00 0.00 4AKE +ATOM 149 C PRO 4 9 -0.333 3.147 13.733 0.00 0.00 4AKE +ATOM 150 O PRO 4 9 0.263 2.366 14.444 0.00 0.00 4AKE +ATOM 151 N GLY 4 10 -1.607 3.478 14.023 0.00 0.00 4AKE +ATOM 152 HN GLY 4 10 -2.103 4.132 13.468 0.00 0.00 4AKE +ATOM 153 CA GLY 4 10 -2.271 2.876 15.192 0.00 0.00 4AKE +ATOM 154 HA1 GLY 4 10 -1.838 1.906 15.415 0.00 0.00 4AKE +ATOM 155 HA2 GLY 4 10 -3.322 2.791 14.968 0.00 0.00 4AKE +ATOM 156 C GLY 4 10 -2.172 3.684 16.460 0.00 0.00 4AKE +ATOM 157 O GLY 4 10 -2.684 3.285 17.503 0.00 0.00 4AKE +ATOM 158 N ALA 4 11 -1.564 4.884 16.397 0.00 0.00 4AKE +ATOM 159 HN ALA 4 11 -1.003 5.116 15.605 0.00 0.00 4AKE +ATOM 160 CA ALA 4 11 -1.446 5.791 17.528 0.00 0.00 4AKE +ATOM 161 HA ALA 4 11 -0.888 5.274 18.298 0.00 0.00 4AKE +ATOM 162 CB ALA 4 11 -0.624 7.020 17.099 0.00 0.00 4AKE +ATOM 163 HB1 ALA 4 11 -1.144 7.629 16.335 0.00 0.00 4AKE +ATOM 164 HB2 ALA 4 11 0.362 6.698 16.701 0.00 0.00 4AKE +ATOM 165 HB3 ALA 4 11 -0.415 7.664 17.983 0.00 0.00 4AKE +ATOM 166 C ALA 4 11 -2.767 6.242 18.176 0.00 0.00 4AKE +ATOM 167 O ALA 4 11 -2.816 6.553 19.358 0.00 0.00 4AKE +ATOM 168 N GLY 4 12 -3.886 6.242 17.418 0.00 0.00 4AKE +ATOM 169 HN GLY 4 12 -3.847 5.836 16.517 0.00 0.00 4AKE +ATOM 170 CA GLY 4 12 -5.205 6.616 17.945 0.00 0.00 4AKE +ATOM 171 HA1 GLY 4 12 -5.144 6.862 18.997 0.00 0.00 4AKE +ATOM 172 HA2 GLY 4 12 -5.881 5.791 17.768 0.00 0.00 4AKE +ATOM 173 C GLY 4 12 -5.807 7.815 17.272 0.00 0.00 4AKE +ATOM 174 O GLY 4 12 -6.850 8.302 17.687 0.00 0.00 4AKE +ATOM 175 N LYS 4 13 -5.173 8.307 16.191 0.00 0.00 4AKE +ATOM 176 HN LYS 4 13 -4.299 7.923 15.947 0.00 0.00 4AKE +ATOM 177 CA LYS 4 13 -5.576 9.505 15.461 0.00 0.00 4AKE +ATOM 178 HA LYS 4 13 -5.475 10.337 16.147 0.00 0.00 4AKE +ATOM 179 CB LYS 4 13 -4.637 9.763 14.259 0.00 0.00 4AKE +ATOM 180 HB1 LYS 4 13 -4.992 10.682 13.727 0.00 0.00 4AKE +ATOM 181 HB2 LYS 4 13 -4.720 8.933 13.530 0.00 0.00 4AKE +ATOM 182 CG LYS 4 13 -3.170 10.008 14.659 0.00 0.00 4AKE +ATOM 183 HG1 LYS 4 13 -2.740 9.142 15.198 0.00 0.00 4AKE +ATOM 184 HG2 LYS 4 13 -3.161 10.865 15.380 0.00 0.00 4AKE +ATOM 185 CD LYS 4 13 -2.307 10.429 13.455 0.00 0.00 4AKE +ATOM 186 HD1 LYS 4 13 -1.324 10.800 13.819 0.00 0.00 4AKE +ATOM 187 HD2 LYS 4 13 -2.813 11.295 12.966 0.00 0.00 4AKE +ATOM 188 CE LYS 4 13 -2.097 9.371 12.380 0.00 0.00 4AKE +ATOM 189 HE1 LYS 4 13 -1.557 9.793 11.503 0.00 0.00 4AKE +ATOM 190 HE2 LYS 4 13 -3.066 8.949 12.037 0.00 0.00 4AKE +ATOM 191 NZ LYS 4 13 -1.274 8.303 12.963 0.00 0.00 4AKE +ATOM 192 HZ1 LYS 4 13 -1.599 8.104 13.926 0.00 0.00 4AKE +ATOM 193 HZ2 LYS 4 13 -0.272 8.622 13.051 0.00 0.00 4AKE +ATOM 194 HZ3 LYS 4 13 -1.273 7.438 12.403 0.00 0.00 4AKE +ATOM 195 C LYS 4 13 -7.040 9.537 15.013 0.00 0.00 4AKE +ATOM 196 O LYS 4 13 -7.814 10.319 15.546 0.00 0.00 4AKE +ATOM 197 N GLY 4 14 -7.464 8.657 14.074 0.00 0.00 4AKE +ATOM 198 HN GLY 4 14 -6.800 8.143 13.552 0.00 0.00 4AKE +ATOM 199 CA GLY 4 14 -8.847 8.577 13.578 0.00 0.00 4AKE +ATOM 200 HA1 GLY 4 14 -8.911 7.743 12.897 0.00 0.00 4AKE +ATOM 201 HA2 GLY 4 14 -9.062 9.511 13.078 0.00 0.00 4AKE +ATOM 202 C GLY 4 14 -9.917 8.374 14.628 0.00 0.00 4AKE +ATOM 203 O GLY 4 14 -10.980 8.983 14.586 0.00 0.00 4AKE +ATOM 204 N THR 4 15 -9.628 7.540 15.647 0.00 0.00 4AKE +ATOM 205 HN THR 4 15 -8.770 7.043 15.643 0.00 0.00 4AKE +ATOM 206 CA THR 4 15 -10.459 7.331 16.838 0.00 0.00 4AKE +ATOM 207 HA THR 4 15 -11.394 6.889 16.525 0.00 0.00 4AKE +ATOM 208 CB THR 4 15 -9.758 6.429 17.855 0.00 0.00 4AKE +ATOM 209 HB THR 4 15 -8.795 6.894 18.172 0.00 0.00 4AKE +ATOM 210 OG1 THR 4 15 -9.451 5.169 17.276 0.00 0.00 4AKE +ATOM 211 HG1 THR 4 15 -10.293 4.694 17.292 0.00 0.00 4AKE +ATOM 212 CG2 THR 4 15 -10.605 6.155 19.105 0.00 0.00 4AKE +ATOM 213 HG21 THR 4 15 -11.620 5.794 18.837 0.00 0.00 4AKE +ATOM 214 HG22 THR 4 15 -10.710 7.075 19.720 0.00 0.00 4AKE +ATOM 215 HG23 THR 4 15 -10.120 5.388 19.747 0.00 0.00 4AKE +ATOM 216 C THR 4 15 -10.793 8.632 17.539 0.00 0.00 4AKE +ATOM 217 O THR 4 15 -11.934 8.922 17.892 0.00 0.00 4AKE +ATOM 218 N GLN 4 16 -9.775 9.485 17.729 0.00 0.00 4AKE +ATOM 219 HN GLN 4 16 -8.852 9.254 17.420 0.00 0.00 4AKE +ATOM 220 CA GLN 4 16 -9.946 10.775 18.346 0.00 0.00 4AKE +ATOM 221 HA GLN 4 16 -10.722 10.698 19.093 0.00 0.00 4AKE +ATOM 222 CB GLN 4 16 -8.627 11.184 19.029 0.00 0.00 4AKE +ATOM 223 HB1 GLN 4 16 -8.721 12.222 19.405 0.00 0.00 4AKE +ATOM 224 HB2 GLN 4 16 -7.806 11.175 18.275 0.00 0.00 4AKE +ATOM 225 CG GLN 4 16 -8.242 10.233 20.192 0.00 0.00 4AKE +ATOM 226 HG1 GLN 4 16 -7.330 10.583 20.707 0.00 0.00 4AKE +ATOM 227 HG2 GLN 4 16 -8.032 9.217 19.793 0.00 0.00 4AKE +ATOM 228 CD GLN 4 16 -9.317 10.061 21.267 0.00 0.00 4AKE +ATOM 229 OE1 GLN 4 16 -9.498 8.981 21.807 0.00 0.00 4AKE +ATOM 230 NE2 GLN 4 16 -10.039 11.155 21.602 0.00 0.00 4AKE +ATOM 231 HE21 GLN 4 16 -10.681 11.038 22.354 0.00 0.00 4AKE +ATOM 232 HE22 GLN 4 16 -9.889 12.012 21.129 0.00 0.00 4AKE +ATOM 233 C GLN 4 16 -10.427 11.851 17.392 0.00 0.00 4AKE +ATOM 234 O GLN 4 16 -11.102 12.793 17.807 0.00 0.00 4AKE +ATOM 235 N ALA 4 17 -10.132 11.725 16.087 0.00 0.00 4AKE +ATOM 236 HN ALA 4 17 -9.503 11.000 15.790 0.00 0.00 4AKE +ATOM 237 CA ALA 4 17 -10.613 12.592 15.034 0.00 0.00 4AKE +ATOM 238 HA ALA 4 17 -10.229 13.574 15.251 0.00 0.00 4AKE +ATOM 239 CB ALA 4 17 -10.095 12.110 13.664 0.00 0.00 4AKE +ATOM 240 HB1 ALA 4 17 -10.543 11.132 13.392 0.00 0.00 4AKE +ATOM 241 HB2 ALA 4 17 -8.991 11.989 13.680 0.00 0.00 4AKE +ATOM 242 HB3 ALA 4 17 -10.352 12.832 12.862 0.00 0.00 4AKE +ATOM 243 C ALA 4 17 -12.130 12.718 14.980 0.00 0.00 4AKE +ATOM 244 O ALA 4 17 -12.675 13.810 14.849 0.00 0.00 4AKE +ATOM 245 N GLN 4 18 -12.836 11.585 15.151 0.00 0.00 4AKE +ATOM 246 HN GLN 4 18 -12.338 10.718 15.195 0.00 0.00 4AKE +ATOM 247 CA GLN 4 18 -14.284 11.508 15.252 0.00 0.00 4AKE +ATOM 248 HA GLN 4 18 -14.696 11.844 14.315 0.00 0.00 4AKE +ATOM 249 CB GLN 4 18 -14.695 10.044 15.527 0.00 0.00 4AKE +ATOM 250 HB1 GLN 4 18 -15.789 9.992 15.733 0.00 0.00 4AKE +ATOM 251 HB2 GLN 4 18 -14.150 9.717 16.442 0.00 0.00 4AKE +ATOM 252 CG GLN 4 18 -14.363 9.086 14.353 0.00 0.00 4AKE +ATOM 253 HG1 GLN 4 18 -13.387 9.353 13.893 0.00 0.00 4AKE +ATOM 254 HG2 GLN 4 18 -15.130 9.178 13.557 0.00 0.00 4AKE +ATOM 255 CD GLN 4 18 -14.255 7.610 14.760 0.00 0.00 4AKE +ATOM 256 OE1 GLN 4 18 -13.706 6.775 14.059 0.00 0.00 4AKE +ATOM 257 NE2 GLN 4 18 -14.820 7.244 15.934 0.00 0.00 4AKE +ATOM 258 HE21 GLN 4 18 -14.672 6.299 16.217 0.00 0.00 4AKE +ATOM 259 HE22 GLN 4 18 -15.197 7.934 16.536 0.00 0.00 4AKE +ATOM 260 C GLN 4 18 -14.879 12.401 16.334 0.00 0.00 4AKE +ATOM 261 O GLN 4 18 -15.813 13.157 16.083 0.00 0.00 4AKE +ATOM 262 N PHE 4 19 -14.299 12.364 17.551 0.00 0.00 4AKE +ATOM 263 HN PHE 4 19 -13.535 11.745 17.698 0.00 0.00 4AKE +ATOM 264 CA PHE 4 19 -14.641 13.239 18.661 0.00 0.00 4AKE +ATOM 265 HA PHE 4 19 -15.697 13.124 18.864 0.00 0.00 4AKE +ATOM 266 CB PHE 4 19 -13.860 12.765 19.939 0.00 0.00 4AKE +ATOM 267 HB1 PHE 4 19 -12.954 12.206 19.627 0.00 0.00 4AKE +ATOM 268 HB2 PHE 4 19 -14.506 12.081 20.528 0.00 0.00 4AKE +ATOM 269 CG PHE 4 19 -13.422 13.893 20.833 0.00 0.00 4AKE +ATOM 270 CD1 PHE 4 19 -14.370 14.656 21.534 0.00 0.00 4AKE +ATOM 271 HD1 PHE 4 19 -15.410 14.361 21.528 0.00 0.00 4AKE +ATOM 272 CE1 PHE 4 19 -13.990 15.853 22.151 0.00 0.00 4AKE +ATOM 273 HE1 PHE 4 19 -14.725 16.446 22.674 0.00 0.00 4AKE +ATOM 274 CZ PHE 4 19 -12.662 16.290 22.067 0.00 0.00 4AKE +ATOM 275 HZ PHE 4 19 -12.364 17.237 22.486 0.00 0.00 4AKE +ATOM 276 CD2 PHE 4 19 -12.084 14.318 20.799 0.00 0.00 4AKE +ATOM 277 HD2 PHE 4 19 -11.363 13.767 20.215 0.00 0.00 4AKE +ATOM 278 CE2 PHE 4 19 -11.707 15.521 21.402 0.00 0.00 4AKE +ATOM 279 HE2 PHE 4 19 -10.694 15.884 21.323 0.00 0.00 4AKE +ATOM 280 C PHE 4 19 -14.448 14.726 18.302 0.00 0.00 4AKE +ATOM 281 O PHE 4 19 -15.318 15.562 18.530 0.00 0.00 4AKE +ATOM 282 N ILE 4 20 -13.284 15.091 17.724 0.00 0.00 4AKE +ATOM 283 HN ILE 4 20 -12.587 14.401 17.539 0.00 0.00 4AKE +ATOM 284 CA ILE 4 20 -12.977 16.470 17.360 0.00 0.00 4AKE +ATOM 285 HA ILE 4 20 -13.096 17.067 18.251 0.00 0.00 4AKE +ATOM 286 CB ILE 4 20 -11.535 16.604 16.862 0.00 0.00 4AKE +ATOM 287 HB ILE 4 20 -11.395 15.879 16.027 0.00 0.00 4AKE +ATOM 288 CG2 ILE 4 20 -11.252 18.032 16.345 0.00 0.00 4AKE +ATOM 289 HG21 ILE 4 20 -11.417 18.778 17.153 0.00 0.00 4AKE +ATOM 290 HG22 ILE 4 20 -11.904 18.292 15.486 0.00 0.00 4AKE +ATOM 291 HG23 ILE 4 20 -10.198 18.106 16.008 0.00 0.00 4AKE +ATOM 292 CG1 ILE 4 20 -10.518 16.263 17.977 0.00 0.00 4AKE +ATOM 293 HG11 ILE 4 20 -10.968 15.542 18.689 0.00 0.00 4AKE +ATOM 294 HG12 ILE 4 20 -10.293 17.190 18.552 0.00 0.00 4AKE +ATOM 295 CD ILE 4 20 -9.218 15.655 17.438 0.00 0.00 4AKE +ATOM 296 HD1 ILE 4 20 -8.747 16.315 16.681 0.00 0.00 4AKE +ATOM 297 HD2 ILE 4 20 -9.431 14.673 16.963 0.00 0.00 4AKE +ATOM 298 HD3 ILE 4 20 -8.494 15.486 18.264 0.00 0.00 4AKE +ATOM 299 C ILE 4 20 -13.968 17.003 16.321 0.00 0.00 4AKE +ATOM 300 O ILE 4 20 -14.466 18.124 16.394 0.00 0.00 4AKE +ATOM 301 N MET 4 21 -14.315 16.171 15.338 0.00 0.00 4AKE +ATOM 302 HN MET 4 21 -13.880 15.269 15.281 0.00 0.00 4AKE +ATOM 303 CA MET 4 21 -15.333 16.443 14.348 0.00 0.00 4AKE +ATOM 304 HA MET 4 21 -15.061 17.347 13.819 0.00 0.00 4AKE +ATOM 305 CB MET 4 21 -15.306 15.252 13.373 0.00 0.00 4AKE +ATOM 306 HB1 MET 4 21 -15.390 14.327 13.979 0.00 0.00 4AKE +ATOM 307 HB2 MET 4 21 -14.299 15.231 12.897 0.00 0.00 4AKE +ATOM 308 CG MET 4 21 -16.379 15.255 12.274 0.00 0.00 4AKE +ATOM 309 HG1 MET 4 21 -16.302 16.222 11.725 0.00 0.00 4AKE +ATOM 310 HG2 MET 4 21 -17.387 15.230 12.745 0.00 0.00 4AKE +ATOM 311 SD MET 4 21 -16.218 13.866 11.108 0.00 0.00 4AKE +ATOM 312 CE MET 4 21 -16.435 12.486 12.277 0.00 0.00 4AKE +ATOM 313 HE1 MET 4 21 -17.294 11.847 11.988 0.00 0.00 4AKE +ATOM 314 HE2 MET 4 21 -16.625 12.831 13.317 0.00 0.00 4AKE +ATOM 315 HE3 MET 4 21 -15.525 11.845 12.290 0.00 0.00 4AKE +ATOM 316 C MET 4 21 -16.735 16.694 14.922 0.00 0.00 4AKE +ATOM 317 O MET 4 21 -17.307 17.759 14.698 0.00 0.00 4AKE +ATOM 318 N GLU 4 22 -17.325 15.753 15.703 0.00 0.00 4AKE +ATOM 319 HN GLU 4 22 -16.862 14.889 15.913 0.00 0.00 4AKE +ATOM 320 CA GLU 4 22 -18.661 15.922 16.282 0.00 0.00 4AKE +ATOM 321 HA GLU 4 22 -19.338 16.132 15.465 0.00 0.00 4AKE +ATOM 322 CB GLU 4 22 -19.177 14.638 17.014 0.00 0.00 4AKE +ATOM 323 HB1 GLU 4 22 -19.162 13.788 16.297 0.00 0.00 4AKE +ATOM 324 HB2 GLU 4 22 -20.238 14.801 17.309 0.00 0.00 4AKE +ATOM 325 CG GLU 4 22 -18.373 14.227 18.282 0.00 0.00 4AKE +ATOM 326 HG1 GLU 4 22 -18.282 15.085 18.975 0.00 0.00 4AKE +ATOM 327 HG2 GLU 4 22 -17.362 13.919 17.963 0.00 0.00 4AKE +ATOM 328 CD GLU 4 22 -18.947 13.078 19.114 0.00 0.00 4AKE +ATOM 329 OE1 GLU 4 22 -19.038 11.943 18.583 0.00 0.00 4AKE +ATOM 330 OE2 GLU 4 22 -19.218 13.316 20.325 0.00 0.00 4AKE +ATOM 331 C GLU 4 22 -18.777 17.116 17.229 0.00 0.00 4AKE +ATOM 332 O GLU 4 22 -19.790 17.811 17.270 0.00 0.00 4AKE +ATOM 333 N LYS 4 23 -17.717 17.389 18.014 0.00 0.00 4AKE +ATOM 334 HN LYS 4 23 -16.915 16.793 17.961 0.00 0.00 4AKE +ATOM 335 CA LYS 4 23 -17.760 18.355 19.088 0.00 0.00 4AKE +ATOM 336 HA LYS 4 23 -18.772 18.392 19.470 0.00 0.00 4AKE +ATOM 337 CB LYS 4 23 -16.829 17.864 20.225 0.00 0.00 4AKE +ATOM 338 HB1 LYS 4 23 -15.767 18.041 19.953 0.00 0.00 4AKE +ATOM 339 HB2 LYS 4 23 -16.954 16.757 20.293 0.00 0.00 4AKE +ATOM 340 CG LYS 4 23 -17.159 18.457 21.606 0.00 0.00 4AKE +ATOM 341 HG1 LYS 4 23 -17.411 17.621 22.298 0.00 0.00 4AKE +ATOM 342 HG2 LYS 4 23 -18.065 19.099 21.515 0.00 0.00 4AKE +ATOM 343 CD LYS 4 23 -16.001 19.280 22.194 0.00 0.00 4AKE +ATOM 344 HD1 LYS 4 23 -15.698 20.042 21.441 0.00 0.00 4AKE +ATOM 345 HD2 LYS 4 23 -15.137 18.596 22.355 0.00 0.00 4AKE +ATOM 346 CE LYS 4 23 -16.355 19.994 23.505 0.00 0.00 4AKE +ATOM 347 HE1 LYS 4 23 -16.785 19.255 24.219 0.00 0.00 4AKE +ATOM 348 HE2 LYS 4 23 -17.101 20.796 23.332 0.00 0.00 4AKE +ATOM 349 NZ LYS 4 23 -15.154 20.575 24.132 0.00 0.00 4AKE +ATOM 350 HZ1 LYS 4 23 -14.320 20.505 23.511 0.00 0.00 4AKE +ATOM 351 HZ2 LYS 4 23 -14.945 20.013 24.992 0.00 0.00 4AKE +ATOM 352 HZ3 LYS 4 23 -15.218 21.586 24.381 0.00 0.00 4AKE +ATOM 353 C LYS 4 23 -17.405 19.771 18.649 0.00 0.00 4AKE +ATOM 354 O LYS 4 23 -17.920 20.748 19.192 0.00 0.00 4AKE +ATOM 355 N TYR 4 24 -16.505 19.927 17.655 0.00 0.00 4AKE +ATOM 356 HN TYR 4 24 -16.084 19.122 17.234 0.00 0.00 4AKE +ATOM 357 CA TYR 4 24 -16.048 21.235 17.200 0.00 0.00 4AKE +ATOM 358 HA TYR 4 24 -16.425 22.003 17.863 0.00 0.00 4AKE +ATOM 359 CB TYR 4 24 -14.496 21.333 17.194 0.00 0.00 4AKE +ATOM 360 HB1 TYR 4 24 -14.167 22.325 16.823 0.00 0.00 4AKE +ATOM 361 HB2 TYR 4 24 -14.067 20.546 16.536 0.00 0.00 4AKE +ATOM 362 CG TYR 4 24 -13.950 21.151 18.583 0.00 0.00 4AKE +ATOM 363 CD1 TYR 4 24 -13.906 22.214 19.515 0.00 0.00 4AKE +ATOM 364 HD1 TYR 4 24 -14.262 23.189 19.224 0.00 0.00 4AKE +ATOM 365 CE1 TYR 4 24 -13.422 21.995 20.808 0.00 0.00 4AKE +ATOM 366 HE1 TYR 4 24 -13.411 22.818 21.521 0.00 0.00 4AKE +ATOM 367 CZ TYR 4 24 -12.985 20.727 21.212 0.00 0.00 4AKE +ATOM 368 OH TYR 4 24 -12.572 20.383 22.485 0.00 0.00 4AKE +ATOM 369 HH TYR 4 24 -12.523 21.238 23.064 0.00 0.00 4AKE +ATOM 370 CD2 TYR 4 24 -13.489 19.898 18.994 0.00 0.00 4AKE +ATOM 371 HD2 TYR 4 24 -13.530 19.079 18.300 0.00 0.00 4AKE +ATOM 372 CE2 TYR 4 24 -13.017 19.668 20.278 0.00 0.00 4AKE +ATOM 373 HE2 TYR 4 24 -12.698 18.689 20.583 0.00 0.00 4AKE +ATOM 374 C TYR 4 24 -16.576 21.610 15.817 0.00 0.00 4AKE +ATOM 375 O TYR 4 24 -16.387 22.739 15.365 0.00 0.00 4AKE +ATOM 376 N GLY 4 25 -17.243 20.688 15.087 0.00 0.00 4AKE +ATOM 377 HN GLY 4 25 -17.343 19.746 15.420 0.00 0.00 4AKE +ATOM 378 CA GLY 4 25 -17.969 21.003 13.852 0.00 0.00 4AKE +ATOM 379 HA1 GLY 4 25 -18.366 22.006 13.921 0.00 0.00 4AKE +ATOM 380 HA2 GLY 4 25 -18.748 20.262 13.748 0.00 0.00 4AKE +ATOM 381 C GLY 4 25 -17.159 20.942 12.583 0.00 0.00 4AKE +ATOM 382 O GLY 4 25 -17.698 20.980 11.479 0.00 0.00 4AKE +ATOM 383 N ILE 4 26 -15.828 20.878 12.698 0.00 0.00 4AKE +ATOM 384 HN ILE 4 26 -15.440 20.857 13.611 0.00 0.00 4AKE +ATOM 385 CA ILE 4 26 -14.909 20.877 11.572 0.00 0.00 4AKE +ATOM 386 HA ILE 4 26 -15.260 21.637 10.892 0.00 0.00 4AKE +ATOM 387 CB ILE 4 26 -13.494 21.260 12.008 0.00 0.00 4AKE +ATOM 388 HB ILE 4 26 -12.806 21.137 11.139 0.00 0.00 4AKE +ATOM 389 CG2 ILE 4 26 -13.493 22.756 12.393 0.00 0.00 4AKE +ATOM 390 HG21 ILE 4 26 -14.176 22.942 13.250 0.00 0.00 4AKE +ATOM 391 HG22 ILE 4 26 -13.821 23.375 11.532 0.00 0.00 4AKE +ATOM 392 HG23 ILE 4 26 -12.472 23.072 12.684 0.00 0.00 4AKE +ATOM 393 CG1 ILE 4 26 -12.967 20.366 13.160 0.00 0.00 4AKE +ATOM 394 HG11 ILE 4 26 -13.099 19.296 12.881 0.00 0.00 4AKE +ATOM 395 HG12 ILE 4 26 -13.571 20.537 14.078 0.00 0.00 4AKE +ATOM 396 CD ILE 4 26 -11.486 20.597 13.475 0.00 0.00 4AKE +ATOM 397 HD1 ILE 4 26 -11.320 21.599 13.923 0.00 0.00 4AKE +ATOM 398 HD2 ILE 4 26 -10.876 20.517 12.551 0.00 0.00 4AKE +ATOM 399 HD3 ILE 4 26 -11.123 19.832 14.190 0.00 0.00 4AKE +ATOM 400 C ILE 4 26 -14.869 19.536 10.820 0.00 0.00 4AKE +ATOM 401 O ILE 4 26 -14.909 18.476 11.450 0.00 0.00 4AKE +ATOM 402 N PRO 4 27 -14.785 19.475 9.491 0.00 0.00 4AKE +ATOM 403 CD PRO 4 27 -14.989 20.599 8.575 0.00 0.00 4AKE +ATOM 404 HD1 PRO 4 27 -14.359 21.472 8.845 0.00 0.00 4AKE +ATOM 405 HD2 PRO 4 27 -16.065 20.889 8.590 0.00 0.00 4AKE +ATOM 406 CA PRO 4 27 -14.747 18.196 8.790 0.00 0.00 4AKE +ATOM 407 HA PRO 4 27 -15.499 17.539 9.205 0.00 0.00 4AKE +ATOM 408 CB PRO 4 27 -15.055 18.576 7.328 0.00 0.00 4AKE +ATOM 409 HB1 PRO 4 27 -16.156 18.534 7.169 0.00 0.00 4AKE +ATOM 410 HB2 PRO 4 27 -14.556 17.924 6.584 0.00 0.00 4AKE +ATOM 411 CG PRO 4 27 -14.609 20.035 7.211 0.00 0.00 4AKE +ATOM 412 HG1 PRO 4 27 -13.506 20.088 7.078 0.00 0.00 4AKE +ATOM 413 HG2 PRO 4 27 -15.103 20.568 6.373 0.00 0.00 4AKE +ATOM 414 C PRO 4 27 -13.403 17.486 8.901 0.00 0.00 4AKE +ATOM 415 O PRO 4 27 -12.343 18.115 8.856 0.00 0.00 4AKE +ATOM 416 N GLN 4 28 -13.428 16.144 9.010 0.00 0.00 4AKE +ATOM 417 HN GLN 4 28 -14.294 15.669 9.125 0.00 0.00 4AKE +ATOM 418 CA GLN 4 28 -12.252 15.300 8.954 0.00 0.00 4AKE +ATOM 419 HA GLN 4 28 -11.438 15.798 9.457 0.00 0.00 4AKE +ATOM 420 CB GLN 4 28 -12.525 13.953 9.668 0.00 0.00 4AKE +ATOM 421 HB1 GLN 4 28 -13.347 13.440 9.119 0.00 0.00 4AKE +ATOM 422 HB2 GLN 4 28 -12.907 14.167 10.693 0.00 0.00 4AKE +ATOM 423 CG GLN 4 28 -11.308 12.994 9.798 0.00 0.00 4AKE +ATOM 424 HG1 GLN 4 28 -10.601 13.365 10.566 0.00 0.00 4AKE +ATOM 425 HG2 GLN 4 28 -10.775 12.902 8.832 0.00 0.00 4AKE +ATOM 426 CD GLN 4 28 -11.800 11.590 10.201 0.00 0.00 4AKE +ATOM 427 OE1 GLN 4 28 -12.962 11.363 10.417 0.00 0.00 4AKE +ATOM 428 NE2 GLN 4 28 -10.839 10.618 10.271 0.00 0.00 4AKE +ATOM 429 HE21 GLN 4 28 -11.186 9.683 10.363 0.00 0.00 4AKE +ATOM 430 HE22 GLN 4 28 -9.874 10.815 10.272 0.00 0.00 4AKE +ATOM 431 C GLN 4 28 -11.813 15.047 7.514 0.00 0.00 4AKE +ATOM 432 O GLN 4 28 -12.562 14.577 6.658 0.00 0.00 4AKE +ATOM 433 N ILE 4 29 -10.551 15.379 7.209 0.00 0.00 4AKE +ATOM 434 HN ILE 4 29 -9.970 15.823 7.903 0.00 0.00 4AKE +ATOM 435 CA ILE 4 29 -9.920 15.175 5.925 0.00 0.00 4AKE +ATOM 436 HA ILE 4 29 -10.639 14.798 5.212 0.00 0.00 4AKE +ATOM 437 CB ILE 4 29 -9.363 16.494 5.388 0.00 0.00 4AKE +ATOM 438 HB ILE 4 29 -8.654 16.912 6.142 0.00 0.00 4AKE +ATOM 439 CG2 ILE 4 29 -8.610 16.289 4.056 0.00 0.00 4AKE +ATOM 440 HG21 ILE 4 29 -9.292 15.885 3.285 0.00 0.00 4AKE +ATOM 441 HG22 ILE 4 29 -7.750 15.599 4.179 0.00 0.00 4AKE +ATOM 442 HG23 ILE 4 29 -8.202 17.253 3.684 0.00 0.00 4AKE +ATOM 443 CG1 ILE 4 29 -10.518 17.511 5.218 0.00 0.00 4AKE +ATOM 444 HG11 ILE 4 29 -11.037 17.652 6.194 0.00 0.00 4AKE +ATOM 445 HG12 ILE 4 29 -11.271 17.105 4.508 0.00 0.00 4AKE +ATOM 446 CD ILE 4 29 -10.048 18.884 4.733 0.00 0.00 4AKE +ATOM 447 HD1 ILE 4 29 -9.744 18.862 3.666 0.00 0.00 4AKE +ATOM 448 HD2 ILE 4 29 -9.191 19.242 5.342 0.00 0.00 4AKE +ATOM 449 HD3 ILE 4 29 -10.871 19.620 4.839 0.00 0.00 4AKE +ATOM 450 C ILE 4 29 -8.866 14.093 6.122 0.00 0.00 4AKE +ATOM 451 O ILE 4 29 -7.693 14.349 6.392 0.00 0.00 4AKE +ATOM 452 N SER 4 30 -9.299 12.821 6.018 0.00 0.00 4AKE +ATOM 453 HN SER 4 30 -10.263 12.643 5.844 0.00 0.00 4AKE +ATOM 454 CA SER 4 30 -8.450 11.644 6.182 0.00 0.00 4AKE +ATOM 455 HA SER 4 30 -7.572 11.911 6.747 0.00 0.00 4AKE +ATOM 456 CB SER 4 30 -9.171 10.501 6.962 0.00 0.00 4AKE +ATOM 457 HB1 SER 4 30 -10.210 10.395 6.578 0.00 0.00 4AKE +ATOM 458 HB2 SER 4 30 -9.244 10.808 8.030 0.00 0.00 4AKE +ATOM 459 OG SER 4 30 -8.503 9.231 6.888 0.00 0.00 4AKE +ATOM 460 HG1 SER 4 30 -9.153 8.571 7.256 0.00 0.00 4AKE +ATOM 461 C SER 4 30 -7.982 11.130 4.834 0.00 0.00 4AKE +ATOM 462 O SER 4 30 -8.767 10.674 4.000 0.00 0.00 4AKE +ATOM 463 N THR 4 31 -6.659 11.165 4.571 0.00 0.00 4AKE +ATOM 464 HN THR 4 31 -6.026 11.531 5.257 0.00 0.00 4AKE +ATOM 465 CA THR 4 31 -6.086 10.679 3.312 0.00 0.00 4AKE +ATOM 466 HA THR 4 31 -6.658 11.093 2.498 0.00 0.00 4AKE +ATOM 467 CB THR 4 31 -4.631 11.052 3.074 0.00 0.00 4AKE +ATOM 468 HB THR 4 31 -4.212 10.498 2.197 0.00 0.00 4AKE +ATOM 469 OG1 THR 4 31 -3.825 10.808 4.221 0.00 0.00 4AKE +ATOM 470 HG1 THR 4 31 -3.044 11.367 4.120 0.00 0.00 4AKE +ATOM 471 CG2 THR 4 31 -4.586 12.546 2.752 0.00 0.00 4AKE +ATOM 472 HG21 THR 4 31 -4.990 13.152 3.591 0.00 0.00 4AKE +ATOM 473 HG22 THR 4 31 -5.191 12.762 1.844 0.00 0.00 4AKE +ATOM 474 HG23 THR 4 31 -3.547 12.871 2.542 0.00 0.00 4AKE +ATOM 475 C THR 4 31 -6.191 9.193 3.144 0.00 0.00 4AKE +ATOM 476 O THR 4 31 -6.322 8.690 2.033 0.00 0.00 4AKE +ATOM 477 N GLY 4 32 -6.177 8.428 4.248 0.00 0.00 4AKE +ATOM 478 HN GLY 4 32 -6.184 8.897 5.133 0.00 0.00 4AKE +ATOM 479 CA GLY 4 32 -6.312 6.983 4.176 0.00 0.00 4AKE +ATOM 480 HA1 GLY 4 32 -6.153 6.595 5.167 0.00 0.00 4AKE +ATOM 481 HA2 GLY 4 32 -5.621 6.603 3.437 0.00 0.00 4AKE +ATOM 482 C GLY 4 32 -7.685 6.558 3.745 0.00 0.00 4AKE +ATOM 483 O GLY 4 32 -7.845 5.612 2.977 0.00 0.00 4AKE +ATOM 484 N ASP 4 33 -8.710 7.248 4.254 0.00 0.00 4AKE +ATOM 485 HN ASP 4 33 -8.573 7.994 4.912 0.00 0.00 4AKE +ATOM 486 CA ASP 4 33 -10.094 6.960 3.959 0.00 0.00 4AKE +ATOM 487 HA ASP 4 33 -10.218 5.889 3.892 0.00 0.00 4AKE +ATOM 488 CB ASP 4 33 -10.973 7.464 5.119 0.00 0.00 4AKE +ATOM 489 HB1 ASP 4 33 -12.051 7.294 4.938 0.00 0.00 4AKE +ATOM 490 HB2 ASP 4 33 -10.802 8.544 5.309 0.00 0.00 4AKE +ATOM 491 CG ASP 4 33 -10.534 6.653 6.324 0.00 0.00 4AKE +ATOM 492 OD1 ASP 4 33 -10.402 5.397 6.186 0.00 0.00 4AKE +ATOM 493 OD2 ASP 4 33 -10.159 7.270 7.345 0.00 0.00 4AKE +ATOM 494 C ASP 4 33 -10.485 7.452 2.579 0.00 0.00 4AKE +ATOM 495 O ASP 4 33 -11.147 6.727 1.840 0.00 0.00 4AKE +ATOM 496 N MET 4 34 -9.992 8.631 2.141 0.00 0.00 4AKE +ATOM 497 HN MET 4 34 -9.513 9.240 2.778 0.00 0.00 4AKE +ATOM 498 CA MET 4 34 -10.082 9.055 0.748 0.00 0.00 4AKE +ATOM 499 HA MET 4 34 -11.131 9.102 0.492 0.00 0.00 4AKE +ATOM 500 CB MET 4 34 -9.469 10.460 0.535 0.00 0.00 4AKE +ATOM 501 HB1 MET 4 34 -9.399 10.667 -0.558 0.00 0.00 4AKE +ATOM 502 HB2 MET 4 34 -8.440 10.486 0.953 0.00 0.00 4AKE +ATOM 503 CG MET 4 34 -10.326 11.578 1.159 0.00 0.00 4AKE +ATOM 504 HG1 MET 4 34 -10.339 11.459 2.265 0.00 0.00 4AKE +ATOM 505 HG2 MET 4 34 -11.373 11.436 0.810 0.00 0.00 4AKE +ATOM 506 SD MET 4 34 -9.779 13.252 0.709 0.00 0.00 4AKE +ATOM 507 CE MET 4 34 -8.692 13.446 2.142 0.00 0.00 4AKE +ATOM 508 HE1 MET 4 34 -8.006 12.584 2.242 0.00 0.00 4AKE +ATOM 509 HE2 MET 4 34 -9.284 13.510 3.080 0.00 0.00 4AKE +ATOM 510 HE3 MET 4 34 -8.073 14.363 2.053 0.00 0.00 4AKE +ATOM 511 C MET 4 34 -9.464 8.066 -0.243 0.00 0.00 4AKE +ATOM 512 O MET 4 34 -10.123 7.645 -1.193 0.00 0.00 4AKE +ATOM 513 N LEU 4 35 -8.210 7.616 -0.018 0.00 0.00 4AKE +ATOM 514 HN LEU 4 35 -7.667 7.994 0.736 0.00 0.00 4AKE +ATOM 515 CA LEU 4 35 -7.565 6.585 -0.822 0.00 0.00 4AKE +ATOM 516 HA LEU 4 35 -7.530 6.933 -1.845 0.00 0.00 4AKE +ATOM 517 CB LEU 4 35 -6.122 6.323 -0.314 0.00 0.00 4AKE +ATOM 518 HB1 LEU 4 35 -5.720 5.400 -0.787 0.00 0.00 4AKE +ATOM 519 HB2 LEU 4 35 -6.162 6.154 0.784 0.00 0.00 4AKE +ATOM 520 CG LEU 4 35 -5.109 7.455 -0.599 0.00 0.00 4AKE +ATOM 521 HG LEU 4 35 -5.544 8.427 -0.269 0.00 0.00 4AKE +ATOM 522 CD1 LEU 4 35 -3.809 7.215 0.187 0.00 0.00 4AKE +ATOM 523 HD11 LEU 4 35 -3.385 6.221 -0.072 0.00 0.00 4AKE +ATOM 524 HD12 LEU 4 35 -4.009 7.246 1.278 0.00 0.00 4AKE +ATOM 525 HD13 LEU 4 35 -3.058 7.994 -0.062 0.00 0.00 4AKE +ATOM 526 CD2 LEU 4 35 -4.784 7.566 -2.091 0.00 0.00 4AKE +ATOM 527 HD21 LEU 4 35 -5.692 7.759 -2.697 0.00 0.00 4AKE +ATOM 528 HD22 LEU 4 35 -4.338 6.615 -2.426 0.00 0.00 4AKE +ATOM 529 HD23 LEU 4 35 -4.051 8.378 -2.280 0.00 0.00 4AKE +ATOM 530 C LEU 4 35 -8.347 5.264 -0.852 0.00 0.00 4AKE +ATOM 531 O LEU 4 35 -8.646 4.710 -1.906 0.00 0.00 4AKE +ATOM 532 N ARG 4 36 -8.757 4.728 0.315 0.00 0.00 4AKE +ATOM 533 HN ARG 4 36 -8.503 5.181 1.173 0.00 0.00 4AKE +ATOM 534 CA ARG 4 36 -9.562 3.516 0.392 0.00 0.00 4AKE +ATOM 535 HA ARG 4 36 -9.068 2.749 -0.191 0.00 0.00 4AKE +ATOM 536 CB ARG 4 36 -9.711 3.065 1.858 0.00 0.00 4AKE +ATOM 537 HB1 ARG 4 36 -10.587 2.388 1.971 0.00 0.00 4AKE +ATOM 538 HB2 ARG 4 36 -9.907 3.973 2.476 0.00 0.00 4AKE +ATOM 539 CG ARG 4 36 -8.484 2.321 2.395 0.00 0.00 4AKE +ATOM 540 HG1 ARG 4 36 -7.608 3.009 2.391 0.00 0.00 4AKE +ATOM 541 HG2 ARG 4 36 -8.235 1.489 1.697 0.00 0.00 4AKE +ATOM 542 CD ARG 4 36 -8.731 1.759 3.797 0.00 0.00 4AKE +ATOM 543 HD1 ARG 4 36 -7.913 1.066 4.109 0.00 0.00 4AKE +ATOM 544 HD2 ARG 4 36 -9.691 1.197 3.812 0.00 0.00 4AKE +ATOM 545 NE ARG 4 36 -8.853 2.900 4.759 0.00 0.00 4AKE +ATOM 546 HE ARG 4 36 -9.708 3.407 4.928 0.00 0.00 4AKE +ATOM 547 CZ ARG 4 36 -7.800 3.483 5.335 0.00 0.00 4AKE +ATOM 548 NH1 ARG 4 36 -6.563 3.135 5.004 0.00 0.00 4AKE +ATOM 549 HH11 ARG 4 36 -6.447 2.446 4.297 0.00 0.00 4AKE +ATOM 550 HH12 ARG 4 36 -5.803 3.411 5.562 0.00 0.00 4AKE +ATOM 551 NH2 ARG 4 36 -8.005 4.398 6.273 0.00 0.00 4AKE +ATOM 552 HH21 ARG 4 36 -7.345 5.107 6.430 0.00 0.00 4AKE +ATOM 553 HH22 ARG 4 36 -8.975 4.773 6.342 0.00 0.00 4AKE +ATOM 554 C ARG 4 36 -10.984 3.618 -0.145 0.00 0.00 4AKE +ATOM 555 O ARG 4 36 -11.616 2.606 -0.469 0.00 0.00 4AKE +ATOM 556 N ALA 4 37 -11.558 4.826 -0.202 0.00 0.00 4AKE +ATOM 557 HN ALA 4 37 -11.112 5.630 0.206 0.00 0.00 4AKE +ATOM 558 CA ALA 4 37 -12.791 5.086 -0.899 0.00 0.00 4AKE +ATOM 559 HA ALA 4 37 -13.491 4.299 -0.678 0.00 0.00 4AKE +ATOM 560 CB ALA 4 37 -13.399 6.424 -0.449 0.00 0.00 4AKE +ATOM 561 HB1 ALA 4 37 -12.701 7.264 -0.652 0.00 0.00 4AKE +ATOM 562 HB2 ALA 4 37 -13.588 6.403 0.647 0.00 0.00 4AKE +ATOM 563 HB3 ALA 4 37 -14.359 6.624 -0.971 0.00 0.00 4AKE +ATOM 564 C ALA 4 37 -12.558 5.031 -2.394 0.00 0.00 4AKE +ATOM 565 O ALA 4 37 -13.131 4.166 -3.050 0.00 0.00 4AKE +ATOM 566 N ALA 4 38 -11.645 5.875 -2.915 0.00 0.00 4AKE +ATOM 567 HN ALA 4 38 -11.159 6.518 -2.313 0.00 0.00 4AKE +ATOM 568 CA ALA 4 38 -11.257 5.964 -4.309 0.00 0.00 4AKE +ATOM 569 HA ALA 4 38 -12.119 6.313 -4.858 0.00 0.00 4AKE +ATOM 570 CB ALA 4 38 -10.113 6.988 -4.437 0.00 0.00 4AKE +ATOM 571 HB1 ALA 4 38 -9.237 6.681 -3.825 0.00 0.00 4AKE +ATOM 572 HB2 ALA 4 38 -10.447 7.986 -4.080 0.00 0.00 4AKE +ATOM 573 HB3 ALA 4 38 -9.788 7.094 -5.494 0.00 0.00 4AKE +ATOM 574 C ALA 4 38 -10.850 4.644 -4.955 0.00 0.00 4AKE +ATOM 575 O ALA 4 38 -11.277 4.315 -6.054 0.00 0.00 4AKE +ATOM 576 N VAL 4 39 -10.050 3.813 -4.268 0.00 0.00 4AKE +ATOM 577 HN VAL 4 39 -9.626 4.139 -3.419 0.00 0.00 4AKE +ATOM 578 CA VAL 4 39 -9.698 2.468 -4.712 0.00 0.00 4AKE +ATOM 579 HA VAL 4 39 -9.261 2.534 -5.696 0.00 0.00 4AKE +ATOM 580 CB VAL 4 39 -8.667 1.886 -3.750 0.00 0.00 4AKE +ATOM 581 HB VAL 4 39 -9.000 2.078 -2.704 0.00 0.00 4AKE +ATOM 582 CG1 VAL 4 39 -8.456 0.370 -3.936 0.00 0.00 4AKE +ATOM 583 HG11 VAL 4 39 -8.214 0.150 -4.998 0.00 0.00 4AKE +ATOM 584 HG12 VAL 4 39 -9.355 -0.212 -3.649 0.00 0.00 4AKE +ATOM 585 HG13 VAL 4 39 -7.604 0.027 -3.310 0.00 0.00 4AKE +ATOM 586 CG2 VAL 4 39 -7.339 2.624 -3.996 0.00 0.00 4AKE +ATOM 587 HG21 VAL 4 39 -7.451 3.724 -3.904 0.00 0.00 4AKE +ATOM 588 HG22 VAL 4 39 -6.957 2.403 -5.015 0.00 0.00 4AKE +ATOM 589 HG23 VAL 4 39 -6.570 2.294 -3.271 0.00 0.00 4AKE +ATOM 590 C VAL 4 39 -10.896 1.535 -4.863 0.00 0.00 4AKE +ATOM 591 O VAL 4 39 -10.975 0.724 -5.781 0.00 0.00 4AKE +ATOM 592 N LYS 4 40 -11.878 1.636 -3.954 0.00 0.00 4AKE +ATOM 593 HN LYS 4 40 -11.843 2.390 -3.303 0.00 0.00 4AKE +ATOM 594 CA LYS 4 40 -13.043 0.775 -3.917 0.00 0.00 4AKE +ATOM 595 HA LYS 4 40 -12.750 -0.230 -4.195 0.00 0.00 4AKE +ATOM 596 CB LYS 4 40 -13.587 0.793 -2.469 0.00 0.00 4AKE +ATOM 597 HB1 LYS 4 40 -13.872 1.843 -2.246 0.00 0.00 4AKE +ATOM 598 HB2 LYS 4 40 -12.745 0.516 -1.796 0.00 0.00 4AKE +ATOM 599 CG LYS 4 40 -14.767 -0.153 -2.207 0.00 0.00 4AKE +ATOM 600 HG1 LYS 4 40 -14.437 -1.202 -2.393 0.00 0.00 4AKE +ATOM 601 HG2 LYS 4 40 -15.582 0.048 -2.943 0.00 0.00 4AKE +ATOM 602 CD LYS 4 40 -15.351 -0.032 -0.786 0.00 0.00 4AKE +ATOM 603 HD1 LYS 4 40 -14.584 -0.315 -0.037 0.00 0.00 4AKE +ATOM 604 HD2 LYS 4 40 -16.164 -0.797 -0.722 0.00 0.00 4AKE +ATOM 605 CE LYS 4 40 -15.991 1.338 -0.488 0.00 0.00 4AKE +ATOM 606 HE1 LYS 4 40 -16.930 1.202 0.091 0.00 0.00 4AKE +ATOM 607 HE2 LYS 4 40 -16.231 1.860 -1.441 0.00 0.00 4AKE +ATOM 608 NZ LYS 4 40 -15.091 2.212 0.308 0.00 0.00 4AKE +ATOM 609 HZ1 LYS 4 40 -14.163 2.292 -0.162 0.00 0.00 4AKE +ATOM 610 HZ2 LYS 4 40 -14.978 1.824 1.264 0.00 0.00 4AKE +ATOM 611 HZ3 LYS 4 40 -15.515 3.160 0.396 0.00 0.00 4AKE +ATOM 612 C LYS 4 40 -14.134 1.190 -4.897 0.00 0.00 4AKE +ATOM 613 O LYS 4 40 -14.778 0.343 -5.504 0.00 0.00 4AKE +ATOM 614 N SER 4 41 -14.376 2.504 -5.075 0.00 0.00 4AKE +ATOM 615 HN SER 4 41 -13.900 3.215 -4.548 0.00 0.00 4AKE +ATOM 616 CA SER 4 41 -15.274 3.016 -6.107 0.00 0.00 4AKE +ATOM 617 HA SER 4 41 -16.149 2.384 -6.169 0.00 0.00 4AKE +ATOM 618 CB SER 4 41 -15.732 4.476 -5.824 0.00 0.00 4AKE +ATOM 619 HB1 SER 4 41 -16.467 4.446 -4.989 0.00 0.00 4AKE +ATOM 620 HB2 SER 4 41 -16.250 4.913 -6.708 0.00 0.00 4AKE +ATOM 621 OG SER 4 41 -14.646 5.311 -5.411 0.00 0.00 4AKE +ATOM 622 HG1 SER 4 41 -14.387 5.875 -6.164 0.00 0.00 4AKE +ATOM 623 C SER 4 41 -14.646 2.997 -7.485 0.00 0.00 4AKE +ATOM 624 O SER 4 41 -15.336 3.094 -8.494 0.00 0.00 4AKE +ATOM 625 N GLY 4 42 -13.306 2.892 -7.557 0.00 0.00 4AKE +ATOM 626 HN GLY 4 42 -12.781 2.838 -6.710 0.00 0.00 4AKE +ATOM 627 CA GLY 4 42 -12.558 2.895 -8.807 0.00 0.00 4AKE +ATOM 628 HA1 GLY 4 42 -13.085 2.301 -9.540 0.00 0.00 4AKE +ATOM 629 HA2 GLY 4 42 -11.566 2.530 -8.586 0.00 0.00 4AKE +ATOM 630 C GLY 4 42 -12.404 4.281 -9.361 0.00 0.00 4AKE +ATOM 631 O GLY 4 42 -12.317 4.488 -10.569 0.00 0.00 4AKE +ATOM 632 N SER 4 43 -12.328 5.280 -8.466 0.00 0.00 4AKE +ATOM 633 HN SER 4 43 -12.300 5.040 -7.495 0.00 0.00 4AKE +ATOM 634 CA SER 4 43 -12.243 6.689 -8.806 0.00 0.00 4AKE +ATOM 635 HA SER 4 43 -13.067 6.922 -9.464 0.00 0.00 4AKE +ATOM 636 CB SER 4 43 -12.273 7.637 -7.580 0.00 0.00 4AKE +ATOM 637 HB1 SER 4 43 -12.202 8.698 -7.913 0.00 0.00 4AKE +ATOM 638 HB2 SER 4 43 -11.395 7.423 -6.930 0.00 0.00 4AKE +ATOM 639 OG SER 4 43 -13.475 7.468 -6.827 0.00 0.00 4AKE +ATOM 640 HG1 SER 4 43 -13.444 8.111 -6.107 0.00 0.00 4AKE +ATOM 641 C SER 4 43 -10.953 7.000 -9.515 0.00 0.00 4AKE +ATOM 642 O SER 4 43 -9.883 6.546 -9.115 0.00 0.00 4AKE +ATOM 643 N GLU 4 44 -11.016 7.800 -10.598 0.00 0.00 4AKE +ATOM 644 HN GLU 4 44 -11.894 8.111 -10.944 0.00 0.00 4AKE +ATOM 645 CA GLU 4 44 -9.861 8.108 -11.418 0.00 0.00 4AKE +ATOM 646 HA GLU 4 44 -9.538 7.169 -11.827 0.00 0.00 4AKE +ATOM 647 CB GLU 4 44 -10.236 9.048 -12.589 0.00 0.00 4AKE +ATOM 648 HB1 GLU 4 44 -10.615 10.019 -12.206 0.00 0.00 4AKE +ATOM 649 HB2 GLU 4 44 -11.066 8.565 -13.159 0.00 0.00 4AKE +ATOM 650 CG GLU 4 44 -9.069 9.281 -13.584 0.00 0.00 4AKE +ATOM 651 HG1 GLU 4 44 -8.269 9.893 -13.119 0.00 0.00 4AKE +ATOM 652 HG2 GLU 4 44 -9.434 9.807 -14.489 0.00 0.00 4AKE +ATOM 653 CD GLU 4 44 -8.481 7.941 -13.999 0.00 0.00 4AKE +ATOM 654 OE1 GLU 4 44 -9.273 7.045 -14.396 0.00 0.00 4AKE +ATOM 655 OE2 GLU 4 44 -7.272 7.694 -13.764 0.00 0.00 4AKE +ATOM 656 C GLU 4 44 -8.671 8.645 -10.643 0.00 0.00 4AKE +ATOM 657 O GLU 4 44 -7.580 8.079 -10.649 0.00 0.00 4AKE +ATOM 658 N LEU 4 45 -8.897 9.705 -9.861 0.00 0.00 4AKE +ATOM 659 HN LEU 4 45 -9.779 10.159 -9.868 0.00 0.00 4AKE +ATOM 660 CA LEU 4 45 -7.943 10.163 -8.885 0.00 0.00 4AKE +ATOM 661 HA LEU 4 45 -6.950 10.101 -9.309 0.00 0.00 4AKE +ATOM 662 CB LEU 4 45 -8.272 11.631 -8.541 0.00 0.00 4AKE +ATOM 663 HB1 LEU 4 45 -9.249 11.673 -8.010 0.00 0.00 4AKE +ATOM 664 HB2 LEU 4 45 -8.395 12.197 -9.492 0.00 0.00 4AKE +ATOM 665 CG LEU 4 45 -7.215 12.365 -7.698 0.00 0.00 4AKE +ATOM 666 HG LEU 4 45 -7.004 11.767 -6.780 0.00 0.00 4AKE +ATOM 667 CD1 LEU 4 45 -5.905 12.565 -8.472 0.00 0.00 4AKE +ATOM 668 HD11 LEU 4 45 -6.095 13.163 -9.390 0.00 0.00 4AKE +ATOM 669 HD12 LEU 4 45 -5.450 11.599 -8.766 0.00 0.00 4AKE +ATOM 670 HD13 LEU 4 45 -5.174 13.120 -7.847 0.00 0.00 4AKE +ATOM 671 CD2 LEU 4 45 -7.772 13.725 -7.256 0.00 0.00 4AKE +ATOM 672 HD21 LEU 4 45 -8.716 13.596 -6.686 0.00 0.00 4AKE +ATOM 673 HD22 LEU 4 45 -7.991 14.365 -8.138 0.00 0.00 4AKE +ATOM 674 HD23 LEU 4 45 -7.043 14.261 -6.613 0.00 0.00 4AKE +ATOM 675 C LEU 4 45 -7.987 9.287 -7.632 0.00 0.00 4AKE +ATOM 676 O LEU 4 45 -8.877 9.413 -6.791 0.00 0.00 4AKE +ATOM 677 N GLY 4 46 -7.030 8.345 -7.486 0.00 0.00 4AKE +ATOM 678 HN GLY 4 46 -6.379 8.161 -8.228 0.00 0.00 4AKE +ATOM 679 CA GLY 4 46 -6.870 7.577 -6.257 0.00 0.00 4AKE +ATOM 680 HA1 GLY 4 46 -7.672 7.786 -5.566 0.00 0.00 4AKE +ATOM 681 HA2 GLY 4 46 -5.909 7.851 -5.847 0.00 0.00 4AKE +ATOM 682 C GLY 4 46 -6.834 6.087 -6.436 0.00 0.00 4AKE +ATOM 683 O GLY 4 46 -6.233 5.400 -5.616 0.00 0.00 4AKE +ATOM 684 N LYS 4 47 -7.448 5.513 -7.496 0.00 0.00 4AKE +ATOM 685 HN LYS 4 47 -7.978 6.072 -8.136 0.00 0.00 4AKE +ATOM 686 CA LYS 4 47 -7.478 4.061 -7.694 0.00 0.00 4AKE +ATOM 687 HA LYS 4 47 -7.936 3.658 -6.805 0.00 0.00 4AKE +ATOM 688 CB LYS 4 47 -8.352 3.614 -8.905 0.00 0.00 4AKE +ATOM 689 HB1 LYS 4 47 -9.275 4.230 -8.924 0.00 0.00 4AKE +ATOM 690 HB2 LYS 4 47 -8.674 2.564 -8.713 0.00 0.00 4AKE +ATOM 691 CG LYS 4 47 -7.656 3.643 -10.284 0.00 0.00 4AKE +ATOM 692 HG1 LYS 4 47 -6.771 2.963 -10.236 0.00 0.00 4AKE +ATOM 693 HG2 LYS 4 47 -7.278 4.666 -10.493 0.00 0.00 4AKE +ATOM 694 CD LYS 4 47 -8.538 3.112 -11.430 0.00 0.00 4AKE +ATOM 695 HD1 LYS 4 47 -9.229 2.343 -11.013 0.00 0.00 4AKE +ATOM 696 HD2 LYS 4 47 -7.889 2.585 -12.167 0.00 0.00 4AKE +ATOM 697 CE LYS 4 47 -9.359 4.178 -12.169 0.00 0.00 4AKE +ATOM 698 HE1 LYS 4 47 -9.962 4.775 -11.452 0.00 0.00 4AKE +ATOM 699 HE2 LYS 4 47 -10.044 3.691 -12.899 0.00 0.00 4AKE +ATOM 700 NZ LYS 4 47 -8.460 5.082 -12.909 0.00 0.00 4AKE +ATOM 701 HZ1 LYS 4 47 -7.846 4.588 -13.573 0.00 0.00 4AKE +ATOM 702 HZ2 LYS 4 47 -7.874 5.666 -12.283 0.00 0.00 4AKE +ATOM 703 HZ3 LYS 4 47 -8.988 5.794 -13.500 0.00 0.00 4AKE +ATOM 704 C LYS 4 47 -6.111 3.387 -7.798 0.00 0.00 4AKE +ATOM 705 O LYS 4 47 -5.949 2.215 -7.466 0.00 0.00 4AKE +ATOM 706 N GLN 4 48 -5.089 4.144 -8.247 0.00 0.00 4AKE +ATOM 707 HN GLN 4 48 -5.272 5.108 -8.461 0.00 0.00 4AKE +ATOM 708 CA GLN 4 48 -3.711 3.735 -8.443 0.00 0.00 4AKE +ATOM 709 HA GLN 4 48 -3.696 2.858 -9.078 0.00 0.00 4AKE +ATOM 710 CB GLN 4 48 -2.886 4.895 -9.080 0.00 0.00 4AKE +ATOM 711 HB1 GLN 4 48 -1.872 4.487 -9.308 0.00 0.00 4AKE +ATOM 712 HB2 GLN 4 48 -2.746 5.707 -8.332 0.00 0.00 4AKE +ATOM 713 CG GLN 4 48 -3.432 5.526 -10.393 0.00 0.00 4AKE +ATOM 714 HG1 GLN 4 48 -3.807 4.730 -11.068 0.00 0.00 4AKE +ATOM 715 HG2 GLN 4 48 -2.586 6.043 -10.898 0.00 0.00 4AKE +ATOM 716 CD GLN 4 48 -4.533 6.574 -10.188 0.00 0.00 4AKE +ATOM 717 OE1 GLN 4 48 -5.036 6.807 -9.085 0.00 0.00 4AKE +ATOM 718 NE2 GLN 4 48 -4.956 7.219 -11.294 0.00 0.00 4AKE +ATOM 719 HE21 GLN 4 48 -5.777 7.795 -11.214 0.00 0.00 4AKE +ATOM 720 HE22 GLN 4 48 -4.490 7.125 -12.169 0.00 0.00 4AKE +ATOM 721 C GLN 4 48 -3.001 3.373 -7.143 0.00 0.00 4AKE +ATOM 722 O GLN 4 48 -1.942 2.757 -7.132 0.00 0.00 4AKE +ATOM 723 N ALA 4 49 -3.565 3.795 -6.002 0.00 0.00 4AKE +ATOM 724 HN ALA 4 49 -4.433 4.290 -6.033 0.00 0.00 4AKE +ATOM 725 CA ALA 4 49 -2.967 3.643 -4.700 0.00 0.00 4AKE +ATOM 726 HA ALA 4 49 -1.917 3.895 -4.758 0.00 0.00 4AKE +ATOM 727 CB ALA 4 49 -3.703 4.599 -3.764 0.00 0.00 4AKE +ATOM 728 HB1 ALA 4 49 -4.790 4.361 -3.737 0.00 0.00 4AKE +ATOM 729 HB2 ALA 4 49 -3.587 5.638 -4.137 0.00 0.00 4AKE +ATOM 730 HB3 ALA 4 49 -3.306 4.536 -2.729 0.00 0.00 4AKE +ATOM 731 C ALA 4 49 -3.059 2.260 -4.091 0.00 0.00 4AKE +ATOM 732 O ALA 4 49 -2.352 1.970 -3.130 0.00 0.00 4AKE +ATOM 733 N LYS 4 50 -3.943 1.399 -4.625 0.00 0.00 4AKE +ATOM 734 HN LYS 4 50 -4.420 1.673 -5.455 0.00 0.00 4AKE +ATOM 735 CA LYS 4 50 -4.247 0.061 -4.144 0.00 0.00 4AKE +ATOM 736 HA LYS 4 50 -4.850 0.153 -3.254 0.00 0.00 4AKE +ATOM 737 CB LYS 4 50 -5.060 -0.642 -5.252 0.00 0.00 4AKE +ATOM 738 HB1 LYS 4 50 -4.428 -0.710 -6.170 0.00 0.00 4AKE +ATOM 739 HB2 LYS 4 50 -5.930 0.000 -5.511 0.00 0.00 4AKE +ATOM 740 CG LYS 4 50 -5.565 -2.046 -4.903 0.00 0.00 4AKE +ATOM 741 HG1 LYS 4 50 -6.225 -2.024 -4.010 0.00 0.00 4AKE +ATOM 742 HG2 LYS 4 50 -4.689 -2.695 -4.650 0.00 0.00 4AKE +ATOM 743 CD LYS 4 50 -6.277 -2.641 -6.119 0.00 0.00 4AKE +ATOM 744 HD1 LYS 4 50 -5.593 -2.458 -6.986 0.00 0.00 4AKE +ATOM 745 HD2 LYS 4 50 -7.221 -2.081 -6.301 0.00 0.00 4AKE +ATOM 746 CE LYS 4 50 -6.528 -4.136 -5.987 0.00 0.00 4AKE +ATOM 747 HE1 LYS 4 50 -7.349 -4.345 -5.268 0.00 0.00 4AKE +ATOM 748 HE2 LYS 4 50 -5.605 -4.667 -5.663 0.00 0.00 4AKE +ATOM 749 NZ LYS 4 50 -6.905 -4.639 -7.320 0.00 0.00 4AKE +ATOM 750 HZ1 LYS 4 50 -6.089 -4.465 -7.947 0.00 0.00 4AKE +ATOM 751 HZ2 LYS 4 50 -7.729 -4.109 -7.665 0.00 0.00 4AKE +ATOM 752 HZ3 LYS 4 50 -7.107 -5.655 -7.280 0.00 0.00 4AKE +ATOM 753 C LYS 4 50 -3.030 -0.770 -3.752 0.00 0.00 4AKE +ATOM 754 O LYS 4 50 -2.807 -1.053 -2.578 0.00 0.00 4AKE +ATOM 755 N ASP 4 51 -2.183 -1.102 -4.739 0.00 0.00 4AKE +ATOM 756 HN ASP 4 51 -2.381 -0.864 -5.694 0.00 0.00 4AKE +ATOM 757 CA ASP 4 51 -1.021 -1.956 -4.625 0.00 0.00 4AKE +ATOM 758 HA ASP 4 51 -1.343 -2.910 -4.227 0.00 0.00 4AKE +ATOM 759 CB ASP 4 51 -0.452 -2.133 -6.061 0.00 0.00 4AKE +ATOM 760 HB1 ASP 4 51 0.277 -2.963 -6.101 0.00 0.00 4AKE +ATOM 761 HB2 ASP 4 51 0.042 -1.193 -6.388 0.00 0.00 4AKE +ATOM 762 CG ASP 4 51 -1.589 -2.410 -7.039 0.00 0.00 4AKE +ATOM 763 OD1 ASP 4 51 -2.123 -3.545 -7.075 0.00 0.00 4AKE +ATOM 764 OD2 ASP 4 51 -2.004 -1.429 -7.711 0.00 0.00 4AKE +ATOM 765 C ASP 4 51 0.050 -1.383 -3.685 0.00 0.00 4AKE +ATOM 766 O ASP 4 51 0.827 -2.085 -3.036 0.00 0.00 4AKE +ATOM 767 N ILE 4 52 0.098 -0.042 -3.581 0.00 0.00 4AKE +ATOM 768 HN ILE 4 52 -0.575 0.481 -4.098 0.00 0.00 4AKE +ATOM 769 CA ILE 4 52 1.000 0.696 -2.715 0.00 0.00 4AKE +ATOM 770 HA ILE 4 52 1.976 0.240 -2.784 0.00 0.00 4AKE +ATOM 771 CB ILE 4 52 1.113 2.160 -3.142 0.00 0.00 4AKE +ATOM 772 HB ILE 4 52 0.128 2.659 -2.988 0.00 0.00 4AKE +ATOM 773 CG2 ILE 4 52 2.176 2.845 -2.262 0.00 0.00 4AKE +ATOM 774 HG21 ILE 4 52 3.138 2.295 -2.312 0.00 0.00 4AKE +ATOM 775 HG22 ILE 4 52 1.858 2.901 -1.199 0.00 0.00 4AKE +ATOM 776 HG23 ILE 4 52 2.364 3.879 -2.606 0.00 0.00 4AKE +ATOM 777 CG1 ILE 4 52 1.474 2.295 -4.645 0.00 0.00 4AKE +ATOM 778 HG11 ILE 4 52 0.779 1.679 -5.259 0.00 0.00 4AKE +ATOM 779 HG12 ILE 4 52 2.499 1.895 -4.804 0.00 0.00 4AKE +ATOM 780 CD ILE 4 52 1.391 3.735 -5.174 0.00 0.00 4AKE +ATOM 781 HD1 ILE 4 52 2.100 4.405 -4.646 0.00 0.00 4AKE +ATOM 782 HD2 ILE 4 52 0.360 4.129 -5.046 0.00 0.00 4AKE +ATOM 783 HD3 ILE 4 52 1.632 3.756 -6.259 0.00 0.00 4AKE +ATOM 784 C ILE 4 52 0.571 0.591 -1.252 0.00 0.00 4AKE +ATOM 785 O ILE 4 52 1.390 0.322 -0.367 0.00 0.00 4AKE +ATOM 786 N MET 4 53 -0.740 0.764 -0.973 0.00 0.00 4AKE +ATOM 787 HN MET 4 53 -1.379 0.948 -1.724 0.00 0.00 4AKE +ATOM 788 CA MET 4 53 -1.328 0.584 0.346 0.00 0.00 4AKE +ATOM 789 HA MET 4 53 -0.779 1.204 1.040 0.00 0.00 4AKE +ATOM 790 CB MET 4 53 -2.830 0.976 0.374 0.00 0.00 4AKE +ATOM 791 HB1 MET 4 53 -3.257 0.679 1.358 0.00 0.00 4AKE +ATOM 792 HB2 MET 4 53 -3.361 0.391 -0.412 0.00 0.00 4AKE +ATOM 793 CG MET 4 53 -3.091 2.481 0.165 0.00 0.00 4AKE +ATOM 794 HG1 MET 4 53 -2.900 2.728 -0.902 0.00 0.00 4AKE +ATOM 795 HG2 MET 4 53 -2.337 3.044 0.757 0.00 0.00 4AKE +ATOM 796 SD MET 4 53 -4.766 3.020 0.645 0.00 0.00 4AKE +ATOM 797 CE MET 4 53 -5.616 2.119 -0.681 0.00 0.00 4AKE +ATOM 798 HE1 MET 4 53 -5.618 1.023 -0.492 0.00 0.00 4AKE +ATOM 799 HE2 MET 4 53 -5.100 2.281 -1.653 0.00 0.00 4AKE +ATOM 800 HE3 MET 4 53 -6.666 2.459 -0.796 0.00 0.00 4AKE +ATOM 801 C MET 4 53 -1.197 -0.845 0.857 0.00 0.00 4AKE +ATOM 802 O MET 4 53 -0.742 -1.063 1.984 0.00 0.00 4AKE +ATOM 803 N ASP 4 54 -1.557 -1.837 0.019 0.00 0.00 4AKE +ATOM 804 HN ASP 4 54 -1.995 -1.630 -0.862 0.00 0.00 4AKE +ATOM 805 CA ASP 4 54 -1.454 -3.260 0.292 0.00 0.00 4AKE +ATOM 806 HA ASP 4 54 -2.008 -3.473 1.197 0.00 0.00 4AKE +ATOM 807 CB ASP 4 54 -2.096 -4.051 -0.889 0.00 0.00 4AKE +ATOM 808 HB1 ASP 4 54 -1.872 -5.133 -0.791 0.00 0.00 4AKE +ATOM 809 HB2 ASP 4 54 -1.674 -3.696 -1.851 0.00 0.00 4AKE +ATOM 810 CG ASP 4 54 -3.622 -3.918 -0.960 0.00 0.00 4AKE +ATOM 811 OD1 ASP 4 54 -4.251 -3.307 -0.051 0.00 0.00 4AKE +ATOM 812 OD2 ASP 4 54 -4.207 -4.468 -1.933 0.00 0.00 4AKE +ATOM 813 C ASP 4 54 0.001 -3.700 0.565 0.00 0.00 4AKE +ATOM 814 O ASP 4 54 0.287 -4.570 1.388 0.00 0.00 4AKE +ATOM 815 N ALA 4 55 1.002 -3.052 -0.073 0.00 0.00 4AKE +ATOM 816 HN ALA 4 55 0.770 -2.395 -0.791 0.00 0.00 4AKE +ATOM 817 CA ALA 4 55 2.406 -3.289 0.208 0.00 0.00 4AKE +ATOM 818 HA ALA 4 55 2.562 -4.358 0.227 0.00 0.00 4AKE +ATOM 819 CB ALA 4 55 3.275 -2.667 -0.907 0.00 0.00 4AKE +ATOM 820 HB1 ALA 4 55 3.129 -1.565 -0.938 0.00 0.00 4AKE +ATOM 821 HB2 ALA 4 55 2.960 -3.080 -1.890 0.00 0.00 4AKE +ATOM 822 HB3 ALA 4 55 4.349 -2.889 -0.746 0.00 0.00 4AKE +ATOM 823 C ALA 4 55 2.897 -2.756 1.555 0.00 0.00 4AKE +ATOM 824 O ALA 4 55 3.948 -3.178 2.046 0.00 0.00 4AKE +ATOM 825 N GLY 4 56 2.156 -1.808 2.167 0.00 0.00 4AKE +ATOM 826 HN GLY 4 56 1.266 -1.570 1.763 0.00 0.00 4AKE +ATOM 827 CA GLY 4 56 2.512 -1.146 3.417 0.00 0.00 4AKE +ATOM 828 HA1 GLY 4 56 3.044 -1.835 4.057 0.00 0.00 4AKE +ATOM 829 HA2 GLY 4 56 1.595 -0.786 3.855 0.00 0.00 4AKE +ATOM 830 C GLY 4 56 3.390 0.055 3.231 0.00 0.00 4AKE +ATOM 831 O GLY 4 56 4.001 0.530 4.183 0.00 0.00 4AKE +ATOM 832 N LYS 4 57 3.451 0.580 2.001 0.00 0.00 4AKE +ATOM 833 HN LYS 4 57 2.847 0.233 1.285 0.00 0.00 4AKE +ATOM 834 CA LYS 4 57 4.282 1.707 1.635 0.00 0.00 4AKE +ATOM 835 HA LYS 4 57 5.090 1.837 2.343 0.00 0.00 4AKE +ATOM 836 CB LYS 4 57 4.870 1.489 0.220 0.00 0.00 4AKE +ATOM 837 HB1 LYS 4 57 5.426 2.406 -0.089 0.00 0.00 4AKE +ATOM 838 HB2 LYS 4 57 4.030 1.335 -0.493 0.00 0.00 4AKE +ATOM 839 CG LYS 4 57 5.841 0.304 0.123 0.00 0.00 4AKE +ATOM 840 HG1 LYS 4 57 5.349 -0.630 0.474 0.00 0.00 4AKE +ATOM 841 HG2 LYS 4 57 6.695 0.521 0.810 0.00 0.00 4AKE +ATOM 842 CD LYS 4 57 6.344 0.152 -1.319 0.00 0.00 4AKE +ATOM 843 HD1 LYS 4 57 6.511 1.188 -1.702 0.00 0.00 4AKE +ATOM 844 HD2 LYS 4 57 5.532 -0.309 -1.929 0.00 0.00 4AKE +ATOM 845 CE LYS 4 57 7.644 -0.638 -1.428 0.00 0.00 4AKE +ATOM 846 HE1 LYS 4 57 7.483 -1.711 -1.186 0.00 0.00 4AKE +ATOM 847 HE2 LYS 4 57 8.412 -0.217 -0.740 0.00 0.00 4AKE +ATOM 848 NZ LYS 4 57 8.152 -0.525 -2.811 0.00 0.00 4AKE +ATOM 849 HZ1 LYS 4 57 8.302 0.485 -3.016 0.00 0.00 4AKE +ATOM 850 HZ2 LYS 4 57 7.445 -0.904 -3.473 0.00 0.00 4AKE +ATOM 851 HZ3 LYS 4 57 9.052 -1.034 -2.912 0.00 0.00 4AKE +ATOM 852 C LYS 4 57 3.472 2.992 1.619 0.00 0.00 4AKE +ATOM 853 O LYS 4 57 2.240 2.995 1.698 0.00 0.00 4AKE +ATOM 854 N LEU 4 58 4.142 4.148 1.496 0.00 0.00 4AKE +ATOM 855 HN LEU 4 58 5.149 4.170 1.560 0.00 0.00 4AKE +ATOM 856 CA LEU 4 58 3.437 5.392 1.260 0.00 0.00 4AKE +ATOM 857 HA LEU 4 58 2.503 5.363 1.803 0.00 0.00 4AKE +ATOM 858 CB LEU 4 58 4.223 6.625 1.750 0.00 0.00 4AKE +ATOM 859 HB1 LEU 4 58 3.585 7.533 1.675 0.00 0.00 4AKE +ATOM 860 HB2 LEU 4 58 5.093 6.774 1.069 0.00 0.00 4AKE +ATOM 861 CG LEU 4 58 4.777 6.519 3.182 0.00 0.00 4AKE +ATOM 862 HG LEU 4 58 5.376 5.576 3.259 0.00 0.00 4AKE +ATOM 863 CD1 LEU 4 58 5.743 7.683 3.417 0.00 0.00 4AKE +ATOM 864 HD11 LEU 4 58 5.225 8.659 3.322 0.00 0.00 4AKE +ATOM 865 HD12 LEU 4 58 6.555 7.642 2.656 0.00 0.00 4AKE +ATOM 866 HD13 LEU 4 58 6.206 7.601 4.421 0.00 0.00 4AKE +ATOM 867 CD2 LEU 4 58 3.686 6.488 4.266 0.00 0.00 4AKE +ATOM 868 HD21 LEU 4 58 3.048 5.589 4.140 0.00 0.00 4AKE +ATOM 869 HD22 LEU 4 58 3.066 7.403 4.193 0.00 0.00 4AKE +ATOM 870 HD23 LEU 4 58 4.173 6.450 5.264 0.00 0.00 4AKE +ATOM 871 C LEU 4 58 3.096 5.608 -0.212 0.00 0.00 4AKE +ATOM 872 O LEU 4 58 3.821 5.234 -1.131 0.00 0.00 4AKE +ATOM 873 N VAL 4 59 1.947 6.259 -0.464 0.00 0.00 4AKE +ATOM 874 HN VAL 4 59 1.384 6.560 0.291 0.00 0.00 4AKE +ATOM 875 CA VAL 4 59 1.517 6.686 -1.784 0.00 0.00 4AKE +ATOM 876 HA VAL 4 59 1.789 5.932 -2.509 0.00 0.00 4AKE +ATOM 877 CB VAL 4 59 -0.003 6.869 -1.792 0.00 0.00 4AKE +ATOM 878 HB VAL 4 59 -0.290 7.475 -0.901 0.00 0.00 4AKE +ATOM 879 CG1 VAL 4 59 -0.542 7.578 -3.051 0.00 0.00 4AKE +ATOM 880 HG11 VAL 4 59 -0.291 6.998 -3.963 0.00 0.00 4AKE +ATOM 881 HG12 VAL 4 59 -0.129 8.603 -3.155 0.00 0.00 4AKE +ATOM 882 HG13 VAL 4 59 -1.648 7.670 -2.988 0.00 0.00 4AKE +ATOM 883 CG2 VAL 4 59 -0.646 5.473 -1.687 0.00 0.00 4AKE +ATOM 884 HG21 VAL 4 59 -0.285 4.913 -0.800 0.00 0.00 4AKE +ATOM 885 HG22 VAL 4 59 -0.400 4.874 -2.591 0.00 0.00 4AKE +ATOM 886 HG23 VAL 4 59 -1.750 5.560 -1.625 0.00 0.00 4AKE +ATOM 887 C VAL 4 59 2.262 7.958 -2.163 0.00 0.00 4AKE +ATOM 888 O VAL 4 59 2.612 8.762 -1.302 0.00 0.00 4AKE +ATOM 889 N THR 4 60 2.531 8.161 -3.470 0.00 0.00 4AKE +ATOM 890 HN THR 4 60 2.185 7.535 -4.160 0.00 0.00 4AKE +ATOM 891 CA THR 4 60 3.279 9.288 -4.022 0.00 0.00 4AKE +ATOM 892 HA THR 4 60 4.295 9.224 -3.660 0.00 0.00 4AKE +ATOM 893 CB THR 4 60 3.273 9.280 -5.551 0.00 0.00 4AKE +ATOM 894 HB THR 4 60 3.761 10.198 -5.964 0.00 0.00 4AKE +ATOM 895 OG1 THR 4 60 1.944 9.167 -6.043 0.00 0.00 4AKE +ATOM 896 HG1 THR 4 60 1.466 9.910 -5.654 0.00 0.00 4AKE +ATOM 897 CG2 THR 4 60 4.013 8.053 -6.092 0.00 0.00 4AKE +ATOM 898 HG21 THR 4 60 3.494 7.116 -5.802 0.00 0.00 4AKE +ATOM 899 HG22 THR 4 60 5.058 8.023 -5.723 0.00 0.00 4AKE +ATOM 900 HG23 THR 4 60 4.030 8.101 -7.204 0.00 0.00 4AKE +ATOM 901 C THR 4 60 2.728 10.646 -3.624 0.00 0.00 4AKE +ATOM 902 O THR 4 60 1.519 10.875 -3.701 0.00 0.00 4AKE +ATOM 903 N ASP 4 61 3.608 11.592 -3.230 0.00 0.00 4AKE +ATOM 904 HN ASP 4 61 4.582 11.395 -3.131 0.00 0.00 4AKE +ATOM 905 CA ASP 4 61 3.231 12.891 -2.709 0.00 0.00 4AKE +ATOM 906 HA ASP 4 61 2.703 12.706 -1.781 0.00 0.00 4AKE +ATOM 907 CB ASP 4 61 4.487 13.738 -2.388 0.00 0.00 4AKE +ATOM 908 HB1 ASP 4 61 4.198 14.732 -1.987 0.00 0.00 4AKE +ATOM 909 HB2 ASP 4 61 5.115 13.881 -3.291 0.00 0.00 4AKE +ATOM 910 CG ASP 4 61 5.326 13.055 -1.325 0.00 0.00 4AKE +ATOM 911 OD1 ASP 4 61 4.777 12.742 -0.238 0.00 0.00 4AKE +ATOM 912 OD2 ASP 4 61 6.531 12.839 -1.573 0.00 0.00 4AKE +ATOM 913 C ASP 4 61 2.241 13.676 -3.571 0.00 0.00 4AKE +ATOM 914 O ASP 4 61 1.210 14.111 -3.065 0.00 0.00 4AKE +ATOM 915 N GLU 4 62 2.471 13.840 -4.895 0.00 0.00 4AKE +ATOM 916 HN GLU 4 62 3.295 13.477 -5.321 0.00 0.00 4AKE +ATOM 917 CA GLU 4 62 1.573 14.589 -5.772 0.00 0.00 4AKE +ATOM 918 HA GLU 4 62 1.521 15.588 -5.365 0.00 0.00 4AKE +ATOM 919 CB GLU 4 62 2.130 14.737 -7.209 0.00 0.00 4AKE +ATOM 920 HB1 GLU 4 62 3.187 15.084 -7.163 0.00 0.00 4AKE +ATOM 921 HB2 GLU 4 62 1.554 15.547 -7.717 0.00 0.00 4AKE +ATOM 922 CG GLU 4 62 2.060 13.487 -8.122 0.00 0.00 4AKE +ATOM 923 HG1 GLU 4 62 1.021 13.112 -8.213 0.00 0.00 4AKE +ATOM 924 HG2 GLU 4 62 2.716 12.671 -7.762 0.00 0.00 4AKE +ATOM 925 CD GLU 4 62 2.479 13.821 -9.552 0.00 0.00 4AKE +ATOM 926 OE1 GLU 4 62 2.068 14.904 -10.041 0.00 0.00 4AKE +ATOM 927 OE2 GLU 4 62 3.188 12.979 -10.152 0.00 0.00 4AKE +ATOM 928 C GLU 4 62 0.127 14.082 -5.807 0.00 0.00 4AKE +ATOM 929 O GLU 4 62 -0.822 14.855 -5.719 0.00 0.00 4AKE +ATOM 930 N LEU 4 63 -0.060 12.748 -5.856 0.00 0.00 4AKE +ATOM 931 HN LEU 4 63 0.755 12.189 -5.945 0.00 0.00 4AKE +ATOM 932 CA LEU 4 63 -1.335 12.049 -5.863 0.00 0.00 4AKE +ATOM 933 HA LEU 4 63 -1.909 12.419 -6.701 0.00 0.00 4AKE +ATOM 934 CB LEU 4 63 -1.025 10.539 -6.040 0.00 0.00 4AKE +ATOM 935 HB1 LEU 4 63 -0.443 10.182 -5.163 0.00 0.00 4AKE +ATOM 936 HB2 LEU 4 63 -0.362 10.450 -6.933 0.00 0.00 4AKE +ATOM 937 CG LEU 4 63 -2.203 9.567 -6.257 0.00 0.00 4AKE +ATOM 938 HG LEU 4 63 -2.757 9.456 -5.295 0.00 0.00 4AKE +ATOM 939 CD1 LEU 4 63 -3.188 10.048 -7.330 0.00 0.00 4AKE +ATOM 940 HD11 LEU 4 63 -2.651 10.249 -8.282 0.00 0.00 4AKE +ATOM 941 HD12 LEU 4 63 -3.703 10.978 -7.008 0.00 0.00 4AKE +ATOM 942 HD13 LEU 4 63 -3.959 9.271 -7.521 0.00 0.00 4AKE +ATOM 943 CD2 LEU 4 63 -1.644 8.194 -6.665 0.00 0.00 4AKE +ATOM 944 HD21 LEU 4 63 -0.935 7.812 -5.902 0.00 0.00 4AKE +ATOM 945 HD22 LEU 4 63 -1.088 8.284 -7.624 0.00 0.00 4AKE +ATOM 946 HD23 LEU 4 63 -2.460 7.456 -6.802 0.00 0.00 4AKE +ATOM 947 C LEU 4 63 -2.146 12.311 -4.598 0.00 0.00 4AKE +ATOM 948 O LEU 4 63 -3.339 12.615 -4.634 0.00 0.00 4AKE +ATOM 949 N VAL 4 64 -1.484 12.258 -3.427 0.00 0.00 4AKE +ATOM 950 HN VAL 4 64 -0.516 12.002 -3.422 0.00 0.00 4AKE +ATOM 951 CA VAL 4 64 -2.080 12.622 -2.152 0.00 0.00 4AKE +ATOM 952 HA VAL 4 64 -3.047 12.142 -2.087 0.00 0.00 4AKE +ATOM 953 CB VAL 4 64 -1.225 12.148 -0.981 0.00 0.00 4AKE +ATOM 954 HB VAL 4 64 -0.228 12.648 -1.012 0.00 0.00 4AKE +ATOM 955 CG1 VAL 4 64 -1.924 12.469 0.350 0.00 0.00 4AKE +ATOM 956 HG11 VAL 4 64 -2.920 11.981 0.386 0.00 0.00 4AKE +ATOM 957 HG12 VAL 4 64 -2.066 13.562 0.479 0.00 0.00 4AKE +ATOM 958 HG13 VAL 4 64 -1.311 12.100 1.200 0.00 0.00 4AKE +ATOM 959 CG2 VAL 4 64 -1.019 10.626 -1.078 0.00 0.00 4AKE +ATOM 960 HG21 VAL 4 64 -0.397 10.366 -1.959 0.00 0.00 4AKE +ATOM 961 HG22 VAL 4 64 -1.996 10.104 -1.159 0.00 0.00 4AKE +ATOM 962 HG23 VAL 4 64 -0.490 10.254 -0.174 0.00 0.00 4AKE +ATOM 963 C VAL 4 64 -2.334 14.127 -2.044 0.00 0.00 4AKE +ATOM 964 O VAL 4 64 -3.385 14.569 -1.589 0.00 0.00 4AKE +ATOM 965 N ILE 4 65 -1.374 14.967 -2.483 0.00 0.00 4AKE +ATOM 966 HN ILE 4 65 -0.511 14.587 -2.832 0.00 0.00 4AKE +ATOM 967 CA ILE 4 65 -1.485 16.422 -2.503 0.00 0.00 4AKE +ATOM 968 HA ILE 4 65 -1.714 16.742 -1.496 0.00 0.00 4AKE +ATOM 969 CB ILE 4 65 -0.160 17.066 -2.923 0.00 0.00 4AKE +ATOM 970 HB ILE 4 65 0.240 16.501 -3.797 0.00 0.00 4AKE +ATOM 971 CG2 ILE 4 65 -0.330 18.545 -3.335 0.00 0.00 4AKE +ATOM 972 HG21 ILE 4 65 -0.841 19.094 -2.516 0.00 0.00 4AKE +ATOM 973 HG22 ILE 4 65 -0.925 18.620 -4.270 0.00 0.00 4AKE +ATOM 974 HG23 ILE 4 65 0.663 19.005 -3.520 0.00 0.00 4AKE +ATOM 975 CG1 ILE 4 65 0.853 16.945 -1.762 0.00 0.00 4AKE +ATOM 976 HG11 ILE 4 65 0.845 15.899 -1.383 0.00 0.00 4AKE +ATOM 977 HG12 ILE 4 65 0.530 17.602 -0.927 0.00 0.00 4AKE +ATOM 978 CD ILE 4 65 2.292 17.290 -2.159 0.00 0.00 4AKE +ATOM 979 HD1 ILE 4 65 2.392 18.353 -2.452 0.00 0.00 4AKE +ATOM 980 HD2 ILE 4 65 2.628 16.661 -3.011 0.00 0.00 4AKE +ATOM 981 HD3 ILE 4 65 2.986 17.111 -1.308 0.00 0.00 4AKE +ATOM 982 C ILE 4 65 -2.645 16.916 -3.354 0.00 0.00 4AKE +ATOM 983 O ILE 4 65 -3.353 17.839 -2.949 0.00 0.00 4AKE +ATOM 984 N ALA 4 66 -2.890 16.307 -4.530 0.00 0.00 4AKE +ATOM 985 HN ALA 4 66 -2.247 15.622 -4.893 0.00 0.00 4AKE +ATOM 986 CA ALA 4 66 -4.081 16.522 -5.329 0.00 0.00 4AKE +ATOM 987 HA ALA 4 66 -4.138 17.577 -5.569 0.00 0.00 4AKE +ATOM 988 CB ALA 4 66 -3.997 15.729 -6.646 0.00 0.00 4AKE +ATOM 989 HB1 ALA 4 66 -3.954 14.636 -6.457 0.00 0.00 4AKE +ATOM 990 HB2 ALA 4 66 -3.084 16.019 -7.209 0.00 0.00 4AKE +ATOM 991 HB3 ALA 4 66 -4.880 15.947 -7.289 0.00 0.00 4AKE +ATOM 992 C ALA 4 66 -5.358 16.200 -4.556 0.00 0.00 4AKE +ATOM 993 O ALA 4 66 -6.155 17.096 -4.315 0.00 0.00 4AKE +ATOM 994 N LEU 4 67 -5.535 14.949 -4.060 0.00 0.00 4AKE +ATOM 995 HN LEU 4 67 -4.859 14.243 -4.264 0.00 0.00 4AKE +ATOM 996 CA LEU 4 67 -6.669 14.547 -3.219 0.00 0.00 4AKE +ATOM 997 HA LEU 4 67 -7.544 14.539 -3.851 0.00 0.00 4AKE +ATOM 998 CB LEU 4 67 -6.428 13.152 -2.566 0.00 0.00 4AKE +ATOM 999 HB1 LEU 4 67 -7.030 13.066 -1.633 0.00 0.00 4AKE +ATOM 1000 HB2 LEU 4 67 -5.359 13.083 -2.272 0.00 0.00 4AKE +ATOM 1001 CG LEU 4 67 -6.793 11.913 -3.409 0.00 0.00 4AKE +ATOM 1002 HG LEU 4 67 -6.098 11.851 -4.281 0.00 0.00 4AKE +ATOM 1003 CD1 LEU 4 67 -6.624 10.655 -2.543 0.00 0.00 4AKE +ATOM 1004 HD11 LEU 4 67 -7.290 10.716 -1.656 0.00 0.00 4AKE +ATOM 1005 HD12 LEU 4 67 -5.576 10.558 -2.191 0.00 0.00 4AKE +ATOM 1006 HD13 LEU 4 67 -6.898 9.747 -3.120 0.00 0.00 4AKE +ATOM 1007 CD2 LEU 4 67 -8.237 11.958 -3.929 0.00 0.00 4AKE +ATOM 1008 HD21 LEU 4 67 -8.375 12.792 -4.646 0.00 0.00 4AKE +ATOM 1009 HD22 LEU 4 67 -8.948 12.098 -3.088 0.00 0.00 4AKE +ATOM 1010 HD23 LEU 4 67 -8.489 11.015 -4.459 0.00 0.00 4AKE +ATOM 1011 C LEU 4 67 -7.017 15.506 -2.076 0.00 0.00 4AKE +ATOM 1012 O LEU 4 67 -8.181 15.827 -1.827 0.00 0.00 4AKE +ATOM 1013 N VAL 4 68 -6.000 15.991 -1.343 0.00 0.00 4AKE +ATOM 1014 HN VAL 4 68 -5.069 15.673 -1.533 0.00 0.00 4AKE +ATOM 1015 CA VAL 4 68 -6.172 16.981 -0.292 0.00 0.00 4AKE +ATOM 1016 HA VAL 4 68 -6.974 16.644 0.350 0.00 0.00 4AKE +ATOM 1017 CB VAL 4 68 -4.912 17.110 0.555 0.00 0.00 4AKE +ATOM 1018 HB VAL 4 68 -4.040 17.335 -0.102 0.00 0.00 4AKE +ATOM 1019 CG1 VAL 4 68 -5.051 18.222 1.614 0.00 0.00 4AKE +ATOM 1020 HG11 VAL 4 68 -5.974 18.074 2.214 0.00 0.00 4AKE +ATOM 1021 HG12 VAL 4 68 -5.097 19.226 1.142 0.00 0.00 4AKE +ATOM 1022 HG13 VAL 4 68 -4.180 18.207 2.302 0.00 0.00 4AKE +ATOM 1023 CG2 VAL 4 68 -4.673 15.768 1.269 0.00 0.00 4AKE +ATOM 1024 HG21 VAL 4 68 -4.518 14.942 0.547 0.00 0.00 4AKE +ATOM 1025 HG22 VAL 4 68 -5.535 15.516 1.921 0.00 0.00 4AKE +ATOM 1026 HG23 VAL 4 68 -3.768 15.844 1.904 0.00 0.00 4AKE +ATOM 1027 C VAL 4 68 -6.615 18.339 -0.824 0.00 0.00 4AKE +ATOM 1028 O VAL 4 68 -7.538 18.942 -0.286 0.00 0.00 4AKE +ATOM 1029 N LYS 4 69 -5.997 18.852 -1.908 0.00 0.00 4AKE +ATOM 1030 HN LYS 4 69 -5.293 18.323 -2.383 0.00 0.00 4AKE +ATOM 1031 CA LYS 4 69 -6.383 20.111 -2.535 0.00 0.00 4AKE +ATOM 1032 HA LYS 4 69 -6.365 20.874 -1.769 0.00 0.00 4AKE +ATOM 1033 CB LYS 4 69 -5.371 20.516 -3.639 0.00 0.00 4AKE +ATOM 1034 HB1 LYS 4 69 -5.821 21.294 -4.296 0.00 0.00 4AKE +ATOM 1035 HB2 LYS 4 69 -5.168 19.622 -4.270 0.00 0.00 4AKE +ATOM 1036 CG LYS 4 69 -4.066 21.070 -3.037 0.00 0.00 4AKE +ATOM 1037 HG1 LYS 4 69 -3.719 20.359 -2.250 0.00 0.00 4AKE +ATOM 1038 HG2 LYS 4 69 -4.297 22.038 -2.536 0.00 0.00 4AKE +ATOM 1039 CD LYS 4 69 -2.936 21.259 -4.064 0.00 0.00 4AKE +ATOM 1040 HD1 LYS 4 69 -3.301 21.925 -4.878 0.00 0.00 4AKE +ATOM 1041 HD2 LYS 4 69 -2.736 20.256 -4.508 0.00 0.00 4AKE +ATOM 1042 CE LYS 4 69 -1.665 21.837 -3.422 0.00 0.00 4AKE +ATOM 1043 HE1 LYS 4 69 -1.399 21.248 -2.517 0.00 0.00 4AKE +ATOM 1044 HE2 LYS 4 69 -1.827 22.895 -3.122 0.00 0.00 4AKE +ATOM 1045 NZ LYS 4 69 -0.513 21.783 -4.355 0.00 0.00 4AKE +ATOM 1046 HZ1 LYS 4 69 -0.707 22.364 -5.194 0.00 0.00 4AKE +ATOM 1047 HZ2 LYS 4 69 -0.357 20.797 -4.650 0.00 0.00 4AKE +ATOM 1048 HZ3 LYS 4 69 0.347 22.136 -3.881 0.00 0.00 4AKE +ATOM 1049 C LYS 4 69 -7.816 20.126 -3.056 0.00 0.00 4AKE +ATOM 1050 O LYS 4 69 -8.546 21.077 -2.773 0.00 0.00 4AKE +ATOM 1051 N GLU 4 70 -8.271 19.054 -3.743 0.00 0.00 4AKE +ATOM 1052 HN GLU 4 70 -7.641 18.338 -4.055 0.00 0.00 4AKE +ATOM 1053 CA GLU 4 70 -9.667 18.859 -4.122 0.00 0.00 4AKE +ATOM 1054 HA GLU 4 70 -9.944 19.646 -4.813 0.00 0.00 4AKE +ATOM 1055 CB GLU 4 70 -9.913 17.470 -4.782 0.00 0.00 4AKE +ATOM 1056 HB1 GLU 4 70 -10.976 17.426 -5.115 0.00 0.00 4AKE +ATOM 1057 HB2 GLU 4 70 -9.749 16.667 -4.030 0.00 0.00 4AKE +ATOM 1058 CG GLU 4 70 -9.037 17.124 -6.011 0.00 0.00 4AKE +ATOM 1059 HG1 GLU 4 70 -9.328 16.128 -6.403 0.00 0.00 4AKE +ATOM 1060 HG2 GLU 4 70 -7.969 17.090 -5.744 0.00 0.00 4AKE +ATOM 1061 CD GLU 4 70 -9.179 18.104 -7.168 0.00 0.00 4AKE +ATOM 1062 OE1 GLU 4 70 -10.248 18.072 -7.827 0.00 0.00 4AKE +ATOM 1063 OE2 GLU 4 70 -8.198 18.853 -7.417 0.00 0.00 4AKE +ATOM 1064 C GLU 4 70 -10.605 18.926 -2.916 0.00 0.00 4AKE +ATOM 1065 O GLU 4 70 -11.610 19.631 -2.883 0.00 0.00 4AKE +ATOM 1066 N ARG 4 71 -10.278 18.178 -1.840 0.00 0.00 4AKE +ATOM 1067 HN ARG 4 71 -9.457 17.609 -1.884 0.00 0.00 4AKE +ATOM 1068 CA ARG 4 71 -11.091 18.136 -0.640 0.00 0.00 4AKE +ATOM 1069 HA ARG 4 71 -12.091 17.911 -0.971 0.00 0.00 4AKE +ATOM 1070 CB ARG 4 71 -10.606 17.023 0.327 0.00 0.00 4AKE +ATOM 1071 HB1 ARG 4 71 -9.588 17.295 0.688 0.00 0.00 4AKE +ATOM 1072 HB2 ARG 4 71 -10.500 16.081 -0.255 0.00 0.00 4AKE +ATOM 1073 CG ARG 4 71 -11.533 16.781 1.543 0.00 0.00 4AKE +ATOM 1074 HG1 ARG 4 71 -11.587 17.721 2.138 0.00 0.00 4AKE +ATOM 1075 HG2 ARG 4 71 -11.075 16.011 2.200 0.00 0.00 4AKE +ATOM 1076 CD ARG 4 71 -12.950 16.324 1.180 0.00 0.00 4AKE +ATOM 1077 HD1 ARG 4 71 -12.921 15.279 0.793 0.00 0.00 4AKE +ATOM 1078 HD2 ARG 4 71 -13.405 16.970 0.396 0.00 0.00 4AKE +ATOM 1079 NE ARG 4 71 -13.794 16.374 2.423 0.00 0.00 4AKE +ATOM 1080 HE ARG 4 71 -13.949 15.564 2.973 0.00 0.00 4AKE +ATOM 1081 CZ ARG 4 71 -14.496 17.455 2.783 0.00 0.00 4AKE +ATOM 1082 NH1 ARG 4 71 -14.378 18.635 2.202 0.00 0.00 4AKE +ATOM 1083 HH11 ARG 4 71 -13.563 18.903 1.683 0.00 0.00 4AKE +ATOM 1084 HH12 ARG 4 71 -14.940 19.359 2.647 0.00 0.00 4AKE +ATOM 1085 NH2 ARG 4 71 -15.380 17.402 3.770 0.00 0.00 4AKE +ATOM 1086 HH21 ARG 4 71 -15.567 16.591 4.293 0.00 0.00 4AKE +ATOM 1087 HH22 ARG 4 71 -15.790 18.318 3.972 0.00 0.00 4AKE +ATOM 1088 C ARG 4 71 -11.196 19.451 0.124 0.00 0.00 4AKE +ATOM 1089 O ARG 4 71 -12.242 19.734 0.710 0.00 0.00 4AKE +ATOM 1090 N ILE 4 72 -10.126 20.264 0.146 0.00 0.00 4AKE +ATOM 1091 HN ILE 4 72 -9.289 19.973 -0.324 0.00 0.00 4AKE +ATOM 1092 CA ILE 4 72 -10.070 21.559 0.815 0.00 0.00 4AKE +ATOM 1093 HA ILE 4 72 -10.529 21.453 1.788 0.00 0.00 4AKE +ATOM 1094 CB ILE 4 72 -8.604 21.968 1.039 0.00 0.00 4AKE +ATOM 1095 HB ILE 4 72 -8.043 21.774 0.095 0.00 0.00 4AKE +ATOM 1096 CG2 ILE 4 72 -8.443 23.467 1.389 0.00 0.00 4AKE +ATOM 1097 HG21 ILE 4 72 -9.007 23.708 2.314 0.00 0.00 4AKE +ATOM 1098 HG22 ILE 4 72 -8.818 24.112 0.567 0.00 0.00 4AKE +ATOM 1099 HG23 ILE 4 72 -7.375 23.725 1.539 0.00 0.00 4AKE +ATOM 1100 CG1 ILE 4 72 -8.017 21.070 2.161 0.00 0.00 4AKE +ATOM 1101 HG11 ILE 4 72 -8.092 20.007 1.843 0.00 0.00 4AKE +ATOM 1102 HG12 ILE 4 72 -8.646 21.183 3.072 0.00 0.00 4AKE +ATOM 1103 CD ILE 4 72 -6.557 21.370 2.522 0.00 0.00 4AKE +ATOM 1104 HD1 ILE 4 72 -6.470 22.359 3.020 0.00 0.00 4AKE +ATOM 1105 HD2 ILE 4 72 -5.927 21.373 1.608 0.00 0.00 4AKE +ATOM 1106 HD3 ILE 4 72 -6.168 20.599 3.221 0.00 0.00 4AKE +ATOM 1107 C ILE 4 72 -10.904 22.631 0.110 0.00 0.00 4AKE +ATOM 1108 O ILE 4 72 -11.378 23.573 0.744 0.00 0.00 4AKE +ATOM 1109 N ALA 4 73 -11.149 22.504 -1.210 0.00 0.00 4AKE +ATOM 1110 HN ALA 4 73 -10.743 21.758 -1.738 0.00 0.00 4AKE +ATOM 1111 CA ALA 4 73 -11.997 23.417 -1.961 0.00 0.00 4AKE +ATOM 1112 HA ALA 4 73 -11.652 24.426 -1.775 0.00 0.00 4AKE +ATOM 1113 CB ALA 4 73 -11.870 23.100 -3.463 0.00 0.00 4AKE +ATOM 1114 HB1 ALA 4 73 -12.242 22.073 -3.679 0.00 0.00 4AKE +ATOM 1115 HB2 ALA 4 73 -10.807 23.154 -3.780 0.00 0.00 4AKE +ATOM 1116 HB3 ALA 4 73 -12.458 23.821 -4.069 0.00 0.00 4AKE +ATOM 1117 C ALA 4 73 -13.479 23.385 -1.575 0.00 0.00 4AKE +ATOM 1118 O ALA 4 73 -14.192 24.381 -1.697 0.00 0.00 4AKE +ATOM 1119 N GLN 4 74 -13.973 22.229 -1.090 0.00 0.00 4AKE +ATOM 1120 HN GLN 4 74 -13.359 21.449 -1.037 0.00 0.00 4AKE +ATOM 1121 CA GLN 4 74 -15.337 22.042 -0.619 0.00 0.00 4AKE +ATOM 1122 HA GLN 4 74 -16.004 22.240 -1.446 0.00 0.00 4AKE +ATOM 1123 CB GLN 4 74 -15.538 20.585 -0.126 0.00 0.00 4AKE +ATOM 1124 HB1 GLN 4 74 -16.261 20.569 0.722 0.00 0.00 4AKE +ATOM 1125 HB2 GLN 4 74 -14.566 20.241 0.278 0.00 0.00 4AKE +ATOM 1126 CG GLN 4 74 -16.087 19.559 -1.146 0.00 0.00 4AKE +ATOM 1127 HG1 GLN 4 74 -17.029 19.948 -1.586 0.00 0.00 4AKE +ATOM 1128 HG2 GLN 4 74 -16.323 18.617 -0.609 0.00 0.00 4AKE +ATOM 1129 CD GLN 4 74 -15.131 19.272 -2.303 0.00 0.00 4AKE +ATOM 1130 OE1 GLN 4 74 -15.045 20.011 -3.263 0.00 0.00 4AKE +ATOM 1131 NE2 GLN 4 74 -14.422 18.115 -2.226 0.00 0.00 4AKE +ATOM 1132 HE21 GLN 4 74 -13.748 17.996 -2.958 0.00 0.00 4AKE +ATOM 1133 HE22 GLN 4 74 -14.594 17.475 -1.498 0.00 0.00 4AKE +ATOM 1134 C GLN 4 74 -15.728 22.985 0.527 0.00 0.00 4AKE +ATOM 1135 O GLN 4 74 -15.025 23.097 1.533 0.00 0.00 4AKE +ATOM 1136 N GLU 4 75 -16.893 23.669 0.397 0.00 0.00 4AKE +ATOM 1137 HN GLU 4 75 -17.436 23.540 -0.424 0.00 0.00 4AKE +ATOM 1138 CA GLU 4 75 -17.323 24.765 1.264 0.00 0.00 4AKE +ATOM 1139 HA GLU 4 75 -16.588 25.543 1.108 0.00 0.00 4AKE +ATOM 1140 CB GLU 4 75 -18.705 25.359 0.859 0.00 0.00 4AKE +ATOM 1141 HB1 GLU 4 75 -19.530 24.823 1.377 0.00 0.00 4AKE +ATOM 1142 HB2 GLU 4 75 -18.858 25.203 -0.231 0.00 0.00 4AKE +ATOM 1143 CG GLU 4 75 -18.775 26.898 1.121 0.00 0.00 4AKE +ATOM 1144 HG1 GLU 4 75 -18.719 27.434 0.153 0.00 0.00 4AKE +ATOM 1145 HG2 GLU 4 75 -17.893 27.191 1.726 0.00 0.00 4AKE +ATOM 1146 CD GLU 4 75 -19.991 27.455 1.865 0.00 0.00 4AKE +ATOM 1147 OE1 GLU 4 75 -21.058 26.808 1.922 0.00 0.00 4AKE +ATOM 1148 OE2 GLU 4 75 -19.839 28.594 2.401 0.00 0.00 4AKE +ATOM 1149 C GLU 4 75 -17.316 24.487 2.766 0.00 0.00 4AKE +ATOM 1150 O GLU 4 75 -17.005 25.366 3.570 0.00 0.00 4AKE +ATOM 1151 N ASP 4 76 -17.594 23.233 3.189 0.00 0.00 4AKE +ATOM 1152 HN ASP 4 76 -17.809 22.520 2.523 0.00 0.00 4AKE +ATOM 1153 CA ASP 4 76 -17.519 22.775 4.568 0.00 0.00 4AKE +ATOM 1154 HA ASP 4 76 -18.294 23.301 5.108 0.00 0.00 4AKE +ATOM 1155 CB ASP 4 76 -17.849 21.253 4.637 0.00 0.00 4AKE +ATOM 1156 HB1 ASP 4 76 -18.919 21.117 4.370 0.00 0.00 4AKE +ATOM 1157 HB2 ASP 4 76 -17.696 20.864 5.663 0.00 0.00 4AKE +ATOM 1158 CG ASP 4 76 -17.049 20.402 3.671 0.00 0.00 4AKE +ATOM 1159 OD1 ASP 4 76 -15.893 20.018 3.985 0.00 0.00 4AKE +ATOM 1160 OD2 ASP 4 76 -17.584 20.049 2.597 0.00 0.00 4AKE +ATOM 1161 C ASP 4 76 -16.211 23.126 5.299 0.00 0.00 4AKE +ATOM 1162 O ASP 4 76 -16.205 23.526 6.466 0.00 0.00 4AKE +ATOM 1163 N CYS 4 77 -15.069 23.057 4.591 0.00 0.00 4AKE +ATOM 1164 HN CYS 4 77 -15.126 22.785 3.628 0.00 0.00 4AKE +ATOM 1165 CA CYS 4 77 -13.741 23.313 5.122 0.00 0.00 4AKE +ATOM 1166 HA CYS 4 77 -13.642 22.773 6.054 0.00 0.00 4AKE +ATOM 1167 CB CYS 4 77 -12.659 22.833 4.126 0.00 0.00 4AKE +ATOM 1168 HB1 CYS 4 77 -11.650 23.013 4.554 0.00 0.00 4AKE +ATOM 1169 HB2 CYS 4 77 -12.739 23.425 3.185 0.00 0.00 4AKE +ATOM 1170 SG CYS 4 77 -12.836 21.072 3.742 0.00 0.00 4AKE +ATOM 1171 HG1 CYS 4 77 -14.103 21.164 3.342 0.00 0.00 4AKE +ATOM 1172 C CYS 4 77 -13.438 24.774 5.417 0.00 0.00 4AKE +ATOM 1173 O CYS 4 77 -12.408 25.101 6.014 0.00 0.00 4AKE +ATOM 1174 N ARG 4 78 -14.318 25.720 5.024 0.00 0.00 4AKE +ATOM 1175 HN ARG 4 78 -15.154 25.437 4.541 0.00 0.00 4AKE +ATOM 1176 CA ARG 4 78 -14.059 27.147 5.139 0.00 0.00 4AKE +ATOM 1177 HA ARG 4 78 -13.146 27.334 4.589 0.00 0.00 4AKE +ATOM 1178 CB ARG 4 78 -15.177 27.992 4.474 0.00 0.00 4AKE +ATOM 1179 HB1 ARG 4 78 -15.368 27.578 3.456 0.00 0.00 4AKE +ATOM 1180 HB2 ARG 4 78 -14.793 29.029 4.341 0.00 0.00 4AKE +ATOM 1181 CG ARG 4 78 -16.518 28.070 5.237 0.00 0.00 4AKE +ATOM 1182 HG1 ARG 4 78 -16.325 28.430 6.268 0.00 0.00 4AKE +ATOM 1183 HG2 ARG 4 78 -16.972 27.056 5.295 0.00 0.00 4AKE +ATOM 1184 CD ARG 4 78 -17.506 29.022 4.565 0.00 0.00 4AKE +ATOM 1185 HD1 ARG 4 78 -17.829 28.604 3.586 0.00 0.00 4AKE +ATOM 1186 HD2 ARG 4 78 -17.025 30.015 4.401 0.00 0.00 4AKE +ATOM 1187 NE ARG 4 78 -18.681 29.187 5.490 0.00 0.00 4AKE +ATOM 1188 HE ARG 4 78 -18.917 28.441 6.093 0.00 0.00 4AKE +ATOM 1189 CZ ARG 4 78 -19.659 30.056 5.211 0.00 0.00 4AKE +ATOM 1190 NH1 ARG 4 78 -19.736 30.634 4.024 0.00 0.00 4AKE +ATOM 1191 HH11 ARG 4 78 -19.570 29.921 3.297 0.00 0.00 4AKE +ATOM 1192 HH12 ARG 4 78 -20.532 31.168 3.806 0.00 0.00 4AKE +ATOM 1193 NH2 ARG 4 78 -20.610 30.295 6.108 0.00 0.00 4AKE +ATOM 1194 HH21 ARG 4 78 -20.607 29.776 6.948 0.00 0.00 4AKE +ATOM 1195 HH22 ARG 4 78 -21.370 30.868 5.838 0.00 0.00 4AKE +ATOM 1196 C ARG 4 78 -13.806 27.642 6.563 0.00 0.00 4AKE +ATOM 1197 O ARG 4 78 -13.055 28.585 6.794 0.00 0.00 4AKE +ATOM 1198 N ASN 4 79 -14.409 26.981 7.573 0.00 0.00 4AKE +ATOM 1199 HN ASN 4 79 -14.953 26.173 7.343 0.00 0.00 4AKE +ATOM 1200 CA ASN 4 79 -14.239 27.331 8.974 0.00 0.00 4AKE +ATOM 1201 HA ASN 4 79 -13.814 28.326 9.050 0.00 0.00 4AKE +ATOM 1202 CB ASN 4 79 -15.604 27.279 9.700 0.00 0.00 4AKE +ATOM 1203 HB1 ASN 4 79 -15.485 27.120 10.793 0.00 0.00 4AKE +ATOM 1204 HB2 ASN 4 79 -16.248 26.479 9.287 0.00 0.00 4AKE +ATOM 1205 CG ASN 4 79 -16.226 28.656 9.529 0.00 0.00 4AKE +ATOM 1206 OD1 ASN 4 79 -15.759 29.623 10.109 0.00 0.00 4AKE +ATOM 1207 ND2 ASN 4 79 -17.277 28.774 8.687 0.00 0.00 4AKE +ATOM 1208 HD21 ASN 4 79 -17.572 29.713 8.520 0.00 0.00 4AKE +ATOM 1209 HD22 ASN 4 79 -17.605 27.978 8.201 0.00 0.00 4AKE +ATOM 1210 C ASN 4 79 -13.208 26.454 9.661 0.00 0.00 4AKE +ATOM 1211 O ASN 4 79 -13.050 26.457 10.885 0.00 0.00 4AKE +ATOM 1212 N GLY 4 80 -12.410 25.713 8.883 0.00 0.00 4AKE +ATOM 1213 HN GLY 4 80 -12.565 25.674 7.889 0.00 0.00 4AKE +ATOM 1214 CA GLY 4 80 -11.381 24.842 9.402 0.00 0.00 4AKE +ATOM 1215 HA1 GLY 4 80 -11.332 24.893 10.475 0.00 0.00 4AKE +ATOM 1216 HA2 GLY 4 80 -10.458 25.094 8.905 0.00 0.00 4AKE +ATOM 1217 C GLY 4 80 -11.671 23.429 9.065 0.00 0.00 4AKE +ATOM 1218 O GLY 4 80 -12.659 23.103 8.424 0.00 0.00 4AKE +ATOM 1219 N PHE 4 81 -10.766 22.554 9.480 0.00 0.00 4AKE +ATOM 1220 HN PHE 4 81 -10.023 22.790 10.101 0.00 0.00 4AKE +ATOM 1221 CA PHE 4 81 -10.749 21.199 9.020 0.00 0.00 4AKE +ATOM 1222 HA PHE 4 81 -11.733 20.762 9.140 0.00 0.00 4AKE +ATOM 1223 CB PHE 4 81 -10.280 21.067 7.537 0.00 0.00 4AKE +ATOM 1224 HB1 PHE 4 81 -11.080 21.449 6.866 0.00 0.00 4AKE +ATOM 1225 HB2 PHE 4 81 -10.096 20.004 7.279 0.00 0.00 4AKE +ATOM 1226 CG PHE 4 81 -9.024 21.862 7.275 0.00 0.00 4AKE +ATOM 1227 CD1 PHE 4 81 -9.098 23.166 6.756 0.00 0.00 4AKE +ATOM 1228 HD1 PHE 4 81 -10.062 23.572 6.483 0.00 0.00 4AKE +ATOM 1229 CE1 PHE 4 81 -7.943 23.949 6.633 0.00 0.00 4AKE +ATOM 1230 HE1 PHE 4 81 -8.014 24.952 6.243 0.00 0.00 4AKE +ATOM 1231 CZ PHE 4 81 -6.706 23.432 7.040 0.00 0.00 4AKE +ATOM 1232 HZ PHE 4 81 -5.819 24.043 7.000 0.00 0.00 4AKE +ATOM 1233 CD2 PHE 4 81 -7.770 21.339 7.623 0.00 0.00 4AKE +ATOM 1234 HD2 PHE 4 81 -7.706 20.336 8.020 0.00 0.00 4AKE +ATOM 1235 CE2 PHE 4 81 -6.615 22.121 7.518 0.00 0.00 4AKE +ATOM 1236 HE2 PHE 4 81 -5.658 21.712 7.811 0.00 0.00 4AKE +ATOM 1237 C PHE 4 81 -9.814 20.462 9.940 0.00 0.00 4AKE +ATOM 1238 O PHE 4 81 -9.014 21.053 10.667 0.00 0.00 4AKE +ATOM 1239 N LEU 4 82 -9.894 19.140 9.914 0.00 0.00 4AKE +ATOM 1240 HN LEU 4 82 -10.619 18.691 9.380 0.00 0.00 4AKE +ATOM 1241 CA LEU 4 82 -9.038 18.275 10.670 0.00 0.00 4AKE +ATOM 1242 HA LEU 4 82 -8.321 18.831 11.259 0.00 0.00 4AKE +ATOM 1243 CB LEU 4 82 -9.977 17.468 11.573 0.00 0.00 4AKE +ATOM 1244 HB1 LEU 4 82 -10.750 16.987 10.938 0.00 0.00 4AKE +ATOM 1245 HB2 LEU 4 82 -10.522 18.184 12.228 0.00 0.00 4AKE +ATOM 1246 CG LEU 4 82 -9.346 16.401 12.460 0.00 0.00 4AKE +ATOM 1247 HG LEU 4 82 -8.790 15.662 11.834 0.00 0.00 4AKE +ATOM 1248 CD1 LEU 4 82 -8.388 16.987 13.500 0.00 0.00 4AKE +ATOM 1249 HD11 LEU 4 82 -8.885 17.802 14.067 0.00 0.00 4AKE +ATOM 1250 HD12 LEU 4 82 -7.473 17.386 13.013 0.00 0.00 4AKE +ATOM 1251 HD13 LEU 4 82 -8.083 16.198 14.218 0.00 0.00 4AKE +ATOM 1252 CD2 LEU 4 82 -10.498 15.683 13.156 0.00 0.00 4AKE +ATOM 1253 HD21 LEU 4 82 -11.142 15.157 12.420 0.00 0.00 4AKE +ATOM 1254 HD22 LEU 4 82 -11.130 16.401 13.720 0.00 0.00 4AKE +ATOM 1255 HD23 LEU 4 82 -10.085 14.947 13.865 0.00 0.00 4AKE +ATOM 1256 C LEU 4 82 -8.279 17.404 9.690 0.00 0.00 4AKE +ATOM 1257 O LEU 4 82 -8.872 16.639 8.935 0.00 0.00 4AKE +ATOM 1258 N LEU 4 83 -6.944 17.524 9.637 0.00 0.00 4AKE +ATOM 1259 HN LEU 4 83 -6.455 18.124 10.281 0.00 0.00 4AKE +ATOM 1260 CA LEU 4 83 -6.111 16.763 8.728 0.00 0.00 4AKE +ATOM 1261 HA LEU 4 83 -6.701 16.417 7.892 0.00 0.00 4AKE +ATOM 1262 CB LEU 4 83 -4.933 17.622 8.192 0.00 0.00 4AKE +ATOM 1263 HB1 LEU 4 83 -4.079 16.969 7.912 0.00 0.00 4AKE +ATOM 1264 HB2 LEU 4 83 -4.583 18.282 9.015 0.00 0.00 4AKE +ATOM 1265 CG LEU 4 83 -5.266 18.486 6.956 0.00 0.00 4AKE +ATOM 1266 HG LEU 4 83 -6.165 19.099 7.190 0.00 0.00 4AKE +ATOM 1267 CD1 LEU 4 83 -4.104 19.436 6.632 0.00 0.00 4AKE +ATOM 1268 HD11 LEU 4 83 -3.189 18.852 6.395 0.00 0.00 4AKE +ATOM 1269 HD12 LEU 4 83 -3.880 20.094 7.497 0.00 0.00 4AKE +ATOM 1270 HD13 LEU 4 83 -4.354 20.070 5.755 0.00 0.00 4AKE +ATOM 1271 CD2 LEU 4 83 -5.578 17.629 5.720 0.00 0.00 4AKE +ATOM 1272 HD21 LEU 4 83 -6.478 17.004 5.884 0.00 0.00 4AKE +ATOM 1273 HD22 LEU 4 83 -4.724 16.957 5.497 0.00 0.00 4AKE +ATOM 1274 HD23 LEU 4 83 -5.760 18.274 4.835 0.00 0.00 4AKE +ATOM 1275 C LEU 4 83 -5.588 15.517 9.424 0.00 0.00 4AKE +ATOM 1276 O LEU 4 83 -4.773 15.580 10.346 0.00 0.00 4AKE +ATOM 1277 N ASP 4 84 -6.067 14.336 8.992 0.00 0.00 4AKE +ATOM 1278 HN ASP 4 84 -6.709 14.304 8.224 0.00 0.00 4AKE +ATOM 1279 CA ASP 4 84 -5.681 13.061 9.559 0.00 0.00 4AKE +ATOM 1280 HA ASP 4 84 -5.044 13.222 10.420 0.00 0.00 4AKE +ATOM 1281 CB ASP 4 84 -6.927 12.272 10.040 0.00 0.00 4AKE +ATOM 1282 HB1 ASP 4 84 -7.569 12.015 9.176 0.00 0.00 4AKE +ATOM 1283 HB2 ASP 4 84 -7.517 12.914 10.727 0.00 0.00 4AKE +ATOM 1284 CG ASP 4 84 -6.581 10.991 10.794 0.00 0.00 4AKE +ATOM 1285 OD1 ASP 4 84 -5.381 10.747 11.112 0.00 0.00 4AKE +ATOM 1286 OD2 ASP 4 84 -7.531 10.216 11.064 0.00 0.00 4AKE +ATOM 1287 C ASP 4 84 -4.859 12.299 8.524 0.00 0.00 4AKE +ATOM 1288 O ASP 4 84 -5.319 11.877 7.461 0.00 0.00 4AKE +ATOM 1289 N GLY 4 85 -3.554 12.126 8.797 0.00 0.00 4AKE +ATOM 1290 HN GLY 4 85 -3.198 12.523 9.641 0.00 0.00 4AKE +ATOM 1291 CA GLY 4 85 -2.700 11.309 7.949 0.00 0.00 4AKE +ATOM 1292 HA1 GLY 4 85 -3.294 10.519 7.511 0.00 0.00 4AKE +ATOM 1293 HA2 GLY 4 85 -1.903 10.942 8.572 0.00 0.00 4AKE +ATOM 1294 C GLY 4 85 -2.054 12.041 6.810 0.00 0.00 4AKE +ATOM 1295 O GLY 4 85 -1.361 11.410 6.010 0.00 0.00 4AKE +ATOM 1296 N PHE 4 86 -2.257 13.364 6.738 0.00 0.00 4AKE +ATOM 1297 HN PHE 4 86 -2.865 13.803 7.400 0.00 0.00 4AKE +ATOM 1298 CA PHE 4 86 -1.566 14.292 5.874 0.00 0.00 4AKE +ATOM 1299 HA PHE 4 86 -0.694 13.807 5.465 0.00 0.00 4AKE +ATOM 1300 CB PHE 4 86 -2.495 14.779 4.732 0.00 0.00 4AKE +ATOM 1301 HB1 PHE 4 86 -3.380 15.307 5.147 0.00 0.00 4AKE +ATOM 1302 HB2 PHE 4 86 -2.857 13.887 4.191 0.00 0.00 4AKE +ATOM 1303 CG PHE 4 86 -1.826 15.680 3.722 0.00 0.00 4AKE +ATOM 1304 CD1 PHE 4 86 -1.848 17.077 3.875 0.00 0.00 4AKE +ATOM 1305 HD1 PHE 4 86 -2.307 17.512 4.749 0.00 0.00 4AKE +ATOM 1306 CE1 PHE 4 86 -1.268 17.909 2.911 0.00 0.00 4AKE +ATOM 1307 HE1 PHE 4 86 -1.273 18.979 3.045 0.00 0.00 4AKE +ATOM 1308 CZ PHE 4 86 -0.682 17.357 1.767 0.00 0.00 4AKE +ATOM 1309 HZ PHE 4 86 -0.222 18.010 1.040 0.00 0.00 4AKE +ATOM 1310 CD2 PHE 4 86 -1.211 15.139 2.584 0.00 0.00 4AKE +ATOM 1311 HD2 PHE 4 86 -1.161 14.068 2.470 0.00 0.00 4AKE +ATOM 1312 CE2 PHE 4 86 -0.666 15.968 1.595 0.00 0.00 4AKE +ATOM 1313 HE2 PHE 4 86 -0.213 15.532 0.718 0.00 0.00 4AKE +ATOM 1314 C PHE 4 86 -1.166 15.477 6.747 0.00 0.00 4AKE +ATOM 1315 O PHE 4 86 -1.953 15.854 7.616 0.00 0.00 4AKE +ATOM 1316 N PRO 4 87 -0.014 16.098 6.570 0.00 0.00 4AKE +ATOM 1317 CD PRO 4 87 0.238 17.392 7.180 0.00 0.00 4AKE +ATOM 1318 HD1 PRO 4 87 -0.023 17.387 8.258 0.00 0.00 4AKE +ATOM 1319 HD2 PRO 4 87 -0.379 18.147 6.648 0.00 0.00 4AKE +ATOM 1320 CA PRO 4 87 1.092 15.639 5.747 0.00 0.00 4AKE +ATOM 1321 HA PRO 4 87 0.739 15.375 4.761 0.00 0.00 4AKE +ATOM 1322 CB PRO 4 87 2.033 16.841 5.694 0.00 0.00 4AKE +ATOM 1323 HB1 PRO 4 87 1.751 17.465 4.814 0.00 0.00 4AKE +ATOM 1324 HB2 PRO 4 87 3.108 16.574 5.610 0.00 0.00 4AKE +ATOM 1325 CG PRO 4 87 1.722 17.643 6.954 0.00 0.00 4AKE +ATOM 1326 HG1 PRO 4 87 2.313 17.263 7.814 0.00 0.00 4AKE +ATOM 1327 HG2 PRO 4 87 1.934 18.719 6.796 0.00 0.00 4AKE +ATOM 1328 C PRO 4 87 1.753 14.417 6.343 0.00 0.00 4AKE +ATOM 1329 O PRO 4 87 1.725 14.189 7.550 0.00 0.00 4AKE +ATOM 1330 N ARG 4 88 2.296 13.560 5.478 0.00 0.00 4AKE +ATOM 1331 HN ARG 4 88 2.168 13.710 4.490 0.00 0.00 4AKE +ATOM 1332 CA ARG 4 88 2.898 12.311 5.868 0.00 0.00 4AKE +ATOM 1333 HA ARG 4 88 2.754 12.147 6.926 0.00 0.00 4AKE +ATOM 1334 CB ARG 4 88 2.241 11.197 5.025 0.00 0.00 4AKE +ATOM 1335 HB1 ARG 4 88 2.704 11.170 4.012 0.00 0.00 4AKE +ATOM 1336 HB2 ARG 4 88 1.171 11.472 4.873 0.00 0.00 4AKE +ATOM 1337 CG ARG 4 88 2.286 9.805 5.667 0.00 0.00 4AKE +ATOM 1338 HG1 ARG 4 88 3.342 9.509 5.864 0.00 0.00 4AKE +ATOM 1339 HG2 ARG 4 88 1.873 9.098 4.912 0.00 0.00 4AKE +ATOM 1340 CD ARG 4 88 1.481 9.738 6.964 0.00 0.00 4AKE +ATOM 1341 HD1 ARG 4 88 0.543 10.326 6.873 0.00 0.00 4AKE +ATOM 1342 HD2 ARG 4 88 2.059 10.153 7.820 0.00 0.00 4AKE +ATOM 1343 NE ARG 4 88 1.207 8.283 7.195 0.00 0.00 4AKE +ATOM 1344 HE ARG 4 88 2.018 7.713 7.299 0.00 0.00 4AKE +ATOM 1345 CZ ARG 4 88 0.065 7.687 6.833 0.00 0.00 4AKE +ATOM 1346 NH1 ARG 4 88 -1.019 8.377 6.490 0.00 0.00 4AKE +ATOM 1347 HH11 ARG 4 88 -0.938 9.372 6.375 0.00 0.00 4AKE +ATOM 1348 HH12 ARG 4 88 -1.835 7.938 6.145 0.00 0.00 4AKE +ATOM 1349 NH2 ARG 4 88 0.025 6.357 6.797 0.00 0.00 4AKE +ATOM 1350 HH21 ARG 4 88 0.904 5.895 6.830 0.00 0.00 4AKE +ATOM 1351 HH22 ARG 4 88 -0.735 5.940 6.319 0.00 0.00 4AKE +ATOM 1352 C ARG 4 88 4.390 12.317 5.627 0.00 0.00 4AKE +ATOM 1353 O ARG 4 88 5.116 11.445 6.102 0.00 0.00 4AKE +ATOM 1354 N THR 4 89 4.861 13.306 4.860 0.00 0.00 4AKE +ATOM 1355 HN THR 4 89 4.258 14.022 4.521 0.00 0.00 4AKE +ATOM 1356 CA THR 4 89 6.241 13.476 4.460 0.00 0.00 4AKE +ATOM 1357 HA THR 4 89 6.890 12.950 5.144 0.00 0.00 4AKE +ATOM 1358 CB THR 4 89 6.503 13.022 3.014 0.00 0.00 4AKE +ATOM 1359 HB THR 4 89 7.584 13.140 2.771 0.00 0.00 4AKE +ATOM 1360 OG1 THR 4 89 5.717 13.761 2.090 0.00 0.00 4AKE +ATOM 1361 HG1 THR 4 89 5.666 13.258 1.239 0.00 0.00 4AKE +ATOM 1362 CG2 THR 4 89 6.133 11.547 2.834 0.00 0.00 4AKE +ATOM 1363 HG21 THR 4 89 5.040 11.397 2.949 0.00 0.00 4AKE +ATOM 1364 HG22 THR 4 89 6.662 10.919 3.579 0.00 0.00 4AKE +ATOM 1365 HG23 THR 4 89 6.416 11.207 1.813 0.00 0.00 4AKE +ATOM 1366 C THR 4 89 6.553 14.957 4.571 0.00 0.00 4AKE +ATOM 1367 O THR 4 89 5.648 15.785 4.659 0.00 0.00 4AKE +ATOM 1368 N ILE 4 90 7.850 15.328 4.544 0.00 0.00 4AKE +ATOM 1369 HN ILE 4 90 8.564 14.642 4.589 0.00 0.00 4AKE +ATOM 1370 CA ILE 4 90 8.326 16.705 4.404 0.00 0.00 4AKE +ATOM 1371 HA ILE 4 90 7.919 17.274 5.230 0.00 0.00 4AKE +ATOM 1372 CB ILE 4 90 9.858 16.761 4.543 0.00 0.00 4AKE +ATOM 1373 HB ILE 4 90 10.297 16.082 3.780 0.00 0.00 4AKE +ATOM 1374 CG2 ILE 4 90 10.398 18.180 4.258 0.00 0.00 4AKE +ATOM 1375 HG21 ILE 4 90 9.913 18.938 4.908 0.00 0.00 4AKE +ATOM 1376 HG22 ILE 4 90 10.211 18.493 3.207 0.00 0.00 4AKE +ATOM 1377 HG23 ILE 4 90 11.494 18.223 4.427 0.00 0.00 4AKE +ATOM 1378 CG1 ILE 4 90 10.354 16.216 5.916 0.00 0.00 4AKE +ATOM 1379 HG11 ILE 4 90 11.403 15.867 5.781 0.00 0.00 4AKE +ATOM 1380 HG12 ILE 4 90 9.758 15.329 6.218 0.00 0.00 4AKE +ATOM 1381 CD ILE 4 90 10.348 17.237 7.061 0.00 0.00 4AKE +ATOM 1382 HD1 ILE 4 90 9.343 17.694 7.181 0.00 0.00 4AKE +ATOM 1383 HD2 ILE 4 90 11.079 18.051 6.863 0.00 0.00 4AKE +ATOM 1384 HD3 ILE 4 90 10.634 16.757 8.020 0.00 0.00 4AKE +ATOM 1385 C ILE 4 90 7.763 17.403 3.139 0.00 0.00 4AKE +ATOM 1386 O ILE 4 90 7.156 18.458 3.313 0.00 0.00 4AKE +ATOM 1387 N PRO 4 91 7.804 16.879 1.892 0.00 0.00 4AKE +ATOM 1388 CD PRO 4 91 8.672 15.770 1.486 0.00 0.00 4AKE +ATOM 1389 HD1 PRO 4 91 8.204 14.823 1.815 0.00 0.00 4AKE +ATOM 1390 HD2 PRO 4 91 9.695 15.871 1.900 0.00 0.00 4AKE +ATOM 1391 CA PRO 4 91 7.208 17.539 0.724 0.00 0.00 4AKE +ATOM 1392 HA PRO 4 91 7.711 18.488 0.588 0.00 0.00 4AKE +ATOM 1393 CB PRO 4 91 7.435 16.521 -0.411 0.00 0.00 4AKE +ATOM 1394 HB1 PRO 4 91 7.483 17.008 -1.405 0.00 0.00 4AKE +ATOM 1395 HB2 PRO 4 91 6.625 15.754 -0.420 0.00 0.00 4AKE +ATOM 1396 CG PRO 4 91 8.732 15.809 -0.039 0.00 0.00 4AKE +ATOM 1397 HG1 PRO 4 91 8.783 14.789 -0.480 0.00 0.00 4AKE +ATOM 1398 HG2 PRO 4 91 9.606 16.411 -0.368 0.00 0.00 4AKE +ATOM 1399 C PRO 4 91 5.716 17.823 0.811 0.00 0.00 4AKE +ATOM 1400 O PRO 4 91 5.225 18.759 0.185 0.00 0.00 4AKE +ATOM 1401 N GLN 4 92 4.948 17.014 1.560 0.00 0.00 4AKE +ATOM 1402 HN GLN 4 92 5.357 16.210 1.988 0.00 0.00 4AKE +ATOM 1403 CA GLN 4 92 3.534 17.256 1.771 0.00 0.00 4AKE +ATOM 1404 HA GLN 4 92 3.081 17.544 0.834 0.00 0.00 4AKE +ATOM 1405 CB GLN 4 92 2.848 15.978 2.302 0.00 0.00 4AKE +ATOM 1406 HB1 GLN 4 92 1.820 16.225 2.647 0.00 0.00 4AKE +ATOM 1407 HB2 GLN 4 92 3.429 15.613 3.178 0.00 0.00 4AKE +ATOM 1408 CG GLN 4 92 2.758 14.867 1.236 0.00 0.00 4AKE +ATOM 1409 HG1 GLN 4 92 3.770 14.664 0.830 0.00 0.00 4AKE +ATOM 1410 HG2 GLN 4 92 2.118 15.193 0.393 0.00 0.00 4AKE +ATOM 1411 CD GLN 4 92 2.181 13.576 1.810 0.00 0.00 4AKE +ATOM 1412 OE1 GLN 4 92 1.483 13.555 2.827 0.00 0.00 4AKE +ATOM 1413 NE2 GLN 4 92 2.472 12.442 1.142 0.00 0.00 4AKE +ATOM 1414 HE21 GLN 4 92 3.265 12.469 0.505 0.00 0.00 4AKE +ATOM 1415 HE22 GLN 4 92 2.098 11.582 1.460 0.00 0.00 4AKE +ATOM 1416 C GLN 4 92 3.275 18.402 2.735 0.00 0.00 4AKE +ATOM 1417 O GLN 4 92 2.277 19.112 2.621 0.00 0.00 4AKE +ATOM 1418 N ALA 4 93 4.182 18.603 3.708 0.00 0.00 4AKE +ATOM 1419 HN ALA 4 93 5.000 18.030 3.755 0.00 0.00 4AKE +ATOM 1420 CA ALA 4 93 4.145 19.706 4.642 0.00 0.00 4AKE +ATOM 1421 HA ALA 4 93 3.137 19.811 5.019 0.00 0.00 4AKE +ATOM 1422 CB ALA 4 93 5.108 19.419 5.808 0.00 0.00 4AKE +ATOM 1423 HB1 ALA 4 93 6.153 19.315 5.447 0.00 0.00 4AKE +ATOM 1424 HB2 ALA 4 93 4.811 18.480 6.317 0.00 0.00 4AKE +ATOM 1425 HB3 ALA 4 93 5.081 20.243 6.549 0.00 0.00 4AKE +ATOM 1426 C ALA 4 93 4.498 21.013 3.953 0.00 0.00 4AKE +ATOM 1427 O ALA 4 93 3.774 22.003 4.074 0.00 0.00 4AKE +ATOM 1428 N ASP 4 94 5.579 21.010 3.151 0.00 0.00 4AKE +ATOM 1429 HN ASP 4 94 6.200 20.222 3.140 0.00 0.00 4AKE +ATOM 1430 CA ASP 4 94 5.997 22.107 2.297 0.00 0.00 4AKE +ATOM 1431 HA ASP 4 94 6.178 22.967 2.922 0.00 0.00 4AKE +ATOM 1432 CB ASP 4 94 7.329 21.735 1.600 0.00 0.00 4AKE +ATOM 1433 HB1 ASP 4 94 7.624 22.521 0.874 0.00 0.00 4AKE +ATOM 1434 HB2 ASP 4 94 7.231 20.771 1.065 0.00 0.00 4AKE +ATOM 1435 CG ASP 4 94 8.453 21.603 2.619 0.00 0.00 4AKE +ATOM 1436 OD1 ASP 4 94 8.362 22.230 3.711 0.00 0.00 4AKE +ATOM 1437 OD2 ASP 4 94 9.425 20.860 2.334 0.00 0.00 4AKE +ATOM 1438 C ASP 4 94 4.888 22.537 1.327 0.00 0.00 4AKE +ATOM 1439 O ASP 4 94 4.505 23.703 1.267 0.00 0.00 4AKE +ATOM 1440 N ALA 4 95 4.230 21.578 0.644 0.00 0.00 4AKE +ATOM 1441 HN ALA 4 95 4.596 20.646 0.650 0.00 0.00 4AKE +ATOM 1442 CA ALA 4 95 3.082 21.840 -0.208 0.00 0.00 4AKE +ATOM 1443 HA ALA 4 95 3.425 22.501 -0.995 0.00 0.00 4AKE +ATOM 1444 CB ALA 4 95 2.610 20.513 -0.825 0.00 0.00 4AKE +ATOM 1445 HB1 ALA 4 95 2.256 19.824 -0.029 0.00 0.00 4AKE +ATOM 1446 HB2 ALA 4 95 3.469 20.035 -1.345 0.00 0.00 4AKE +ATOM 1447 HB3 ALA 4 95 1.797 20.683 -1.558 0.00 0.00 4AKE +ATOM 1448 C ALA 4 95 1.864 22.511 0.446 0.00 0.00 4AKE +ATOM 1449 O ALA 4 95 1.031 23.113 -0.240 0.00 0.00 4AKE +ATOM 1450 N MET 4 96 1.710 22.422 1.785 0.00 0.00 4AKE +ATOM 1451 HN MET 4 96 2.369 21.885 2.316 0.00 0.00 4AKE +ATOM 1452 CA MET 4 96 0.747 23.217 2.535 0.00 0.00 4AKE +ATOM 1453 HA MET 4 96 -0.193 23.227 2.003 0.00 0.00 4AKE +ATOM 1454 CB MET 4 96 0.518 22.698 3.975 0.00 0.00 4AKE +ATOM 1455 HB1 MET 4 96 -0.079 23.458 4.530 0.00 0.00 4AKE +ATOM 1456 HB2 MET 4 96 1.497 22.606 4.493 0.00 0.00 4AKE +ATOM 1457 CG MET 4 96 -0.222 21.358 4.067 0.00 0.00 4AKE +ATOM 1458 HG1 MET 4 96 0.361 20.603 3.492 0.00 0.00 4AKE +ATOM 1459 HG2 MET 4 96 -1.213 21.458 3.574 0.00 0.00 4AKE +ATOM 1460 SD MET 4 96 -0.437 20.763 5.774 0.00 0.00 4AKE +ATOM 1461 CE MET 4 96 -1.370 22.157 6.472 0.00 0.00 4AKE +ATOM 1462 HE1 MET 4 96 -2.272 22.374 5.865 0.00 0.00 4AKE +ATOM 1463 HE2 MET 4 96 -0.749 23.078 6.514 0.00 0.00 4AKE +ATOM 1464 HE3 MET 4 96 -1.698 21.933 7.508 0.00 0.00 4AKE +ATOM 1465 C MET 4 96 1.189 24.663 2.681 0.00 0.00 4AKE +ATOM 1466 O MET 4 96 0.361 25.572 2.611 0.00 0.00 4AKE +ATOM 1467 N LYS 4 97 2.501 24.899 2.895 0.00 0.00 4AKE +ATOM 1468 HN LYS 4 97 3.155 24.137 2.856 0.00 0.00 4AKE +ATOM 1469 CA LYS 4 97 3.094 26.210 3.086 0.00 0.00 4AKE +ATOM 1470 HA LYS 4 97 2.607 26.658 3.939 0.00 0.00 4AKE +ATOM 1471 CB LYS 4 97 4.619 26.150 3.361 0.00 0.00 4AKE +ATOM 1472 HB1 LYS 4 97 4.990 27.183 3.533 0.00 0.00 4AKE +ATOM 1473 HB2 LYS 4 97 5.155 25.760 2.463 0.00 0.00 4AKE +ATOM 1474 CG LYS 4 97 5.018 25.268 4.551 0.00 0.00 4AKE +ATOM 1475 HG1 LYS 4 97 5.259 24.251 4.165 0.00 0.00 4AKE +ATOM 1476 HG2 LYS 4 97 4.170 25.134 5.256 0.00 0.00 4AKE +ATOM 1477 CD LYS 4 97 6.244 25.810 5.305 0.00 0.00 4AKE +ATOM 1478 HD1 LYS 4 97 6.982 26.222 4.582 0.00 0.00 4AKE +ATOM 1479 HD2 LYS 4 97 6.737 24.948 5.807 0.00 0.00 4AKE +ATOM 1480 CE LYS 4 97 5.847 26.827 6.371 0.00 0.00 4AKE +ATOM 1481 HE1 LYS 4 97 4.940 26.462 6.907 0.00 0.00 4AKE +ATOM 1482 HE2 LYS 4 97 5.623 27.816 5.917 0.00 0.00 4AKE +ATOM 1483 NZ LYS 4 97 6.907 26.979 7.370 0.00 0.00 4AKE +ATOM 1484 HZ1 LYS 4 97 7.724 27.525 7.069 0.00 0.00 4AKE +ATOM 1485 HZ2 LYS 4 97 7.239 26.050 7.729 0.00 0.00 4AKE +ATOM 1486 HZ3 LYS 4 97 6.499 27.353 8.274 0.00 0.00 4AKE +ATOM 1487 C LYS 4 97 2.857 27.141 1.910 0.00 0.00 4AKE +ATOM 1488 O LYS 4 97 2.234 28.191 2.063 0.00 0.00 4AKE +ATOM 1489 N GLU 4 98 3.308 26.762 0.696 0.00 0.00 4AKE +ATOM 1490 HN GLU 4 98 3.863 25.930 0.578 0.00 0.00 4AKE +ATOM 1491 CA GLU 4 98 3.069 27.538 -0.511 0.00 0.00 4AKE +ATOM 1492 HA GLU 4 98 3.417 28.544 -0.325 0.00 0.00 4AKE +ATOM 1493 CB GLU 4 98 3.864 26.975 -1.711 0.00 0.00 4AKE +ATOM 1494 HB1 GLU 4 98 4.945 27.151 -1.505 0.00 0.00 4AKE +ATOM 1495 HB2 GLU 4 98 3.626 27.560 -2.627 0.00 0.00 4AKE +ATOM 1496 CG GLU 4 98 3.617 25.472 -2.005 0.00 0.00 4AKE +ATOM 1497 HG1 GLU 4 98 3.120 25.361 -2.989 0.00 0.00 4AKE +ATOM 1498 HG2 GLU 4 98 2.990 24.993 -1.230 0.00 0.00 4AKE +ATOM 1499 CD GLU 4 98 4.894 24.641 -2.079 0.00 0.00 4AKE +ATOM 1500 OE1 GLU 4 98 5.875 24.981 -1.379 0.00 0.00 4AKE +ATOM 1501 OE2 GLU 4 98 4.847 23.636 -2.838 0.00 0.00 4AKE +ATOM 1502 C GLU 4 98 1.599 27.665 -0.893 0.00 0.00 4AKE +ATOM 1503 O GLU 4 98 1.154 28.701 -1.379 0.00 0.00 4AKE +ATOM 1504 N ALA 4 99 0.773 26.630 -0.642 0.00 0.00 4AKE +ATOM 1505 HN ALA 4 99 1.149 25.784 -0.268 0.00 0.00 4AKE +ATOM 1506 CA ALA 4 99 -0.649 26.688 -0.915 0.00 0.00 4AKE +ATOM 1507 HA ALA 4 99 -0.788 27.207 -1.855 0.00 0.00 4AKE +ATOM 1508 CB ALA 4 99 -1.199 25.256 -1.071 0.00 0.00 4AKE +ATOM 1509 HB1 ALA 4 99 -1.119 24.704 -0.110 0.00 0.00 4AKE +ATOM 1510 HB2 ALA 4 99 -0.599 24.714 -1.832 0.00 0.00 4AKE +ATOM 1511 HB3 ALA 4 99 -2.262 25.278 -1.392 0.00 0.00 4AKE +ATOM 1512 C ALA 4 99 -1.464 27.470 0.124 0.00 0.00 4AKE +ATOM 1513 O ALA 4 99 -2.690 27.538 0.039 0.00 0.00 4AKE +ATOM 1514 N GLY 4 100 -0.810 28.098 1.126 0.00 0.00 4AKE +ATOM 1515 HN GLY 4 100 0.184 27.984 1.194 0.00 0.00 4AKE +ATOM 1516 CA GLY 4 100 -1.430 29.083 2.015 0.00 0.00 4AKE +ATOM 1517 HA1 GLY 4 100 -2.182 29.624 1.459 0.00 0.00 4AKE +ATOM 1518 HA2 GLY 4 100 -0.639 29.726 2.371 0.00 0.00 4AKE +ATOM 1519 C GLY 4 100 -2.109 28.502 3.227 0.00 0.00 4AKE +ATOM 1520 O GLY 4 100 -2.674 29.204 4.066 0.00 0.00 4AKE +ATOM 1521 N ILE 4 101 -2.085 27.173 3.364 0.00 0.00 4AKE +ATOM 1522 HN ILE 4 101 -1.552 26.634 2.709 0.00 0.00 4AKE +ATOM 1523 CA ILE 4 101 -2.828 26.455 4.378 0.00 0.00 4AKE +ATOM 1524 HA ILE 4 101 -3.741 26.995 4.588 0.00 0.00 4AKE +ATOM 1525 CB ILE 4 101 -3.206 25.053 3.906 0.00 0.00 4AKE +ATOM 1526 HB ILE 4 101 -2.265 24.463 3.795 0.00 0.00 4AKE +ATOM 1527 CG2 ILE 4 101 -4.118 24.379 4.950 0.00 0.00 4AKE +ATOM 1528 HG21 ILE 4 101 -5.064 24.951 5.053 0.00 0.00 4AKE +ATOM 1529 HG22 ILE 4 101 -3.628 24.309 5.943 0.00 0.00 4AKE +ATOM 1530 HG23 ILE 4 101 -4.377 23.349 4.623 0.00 0.00 4AKE +ATOM 1531 CG1 ILE 4 101 -3.919 25.046 2.530 0.00 0.00 4AKE +ATOM 1532 HG11 ILE 4 101 -3.609 25.911 1.903 0.00 0.00 4AKE +ATOM 1533 HG12 ILE 4 101 -5.017 25.141 2.682 0.00 0.00 4AKE +ATOM 1534 CD ILE 4 101 -3.612 23.765 1.746 0.00 0.00 4AKE +ATOM 1535 HD1 ILE 4 101 -3.918 22.865 2.320 0.00 0.00 4AKE +ATOM 1536 HD2 ILE 4 101 -2.520 23.700 1.545 0.00 0.00 4AKE +ATOM 1537 HD3 ILE 4 101 -4.148 23.767 0.772 0.00 0.00 4AKE +ATOM 1538 C ILE 4 101 -2.008 26.378 5.665 0.00 0.00 4AKE +ATOM 1539 O ILE 4 101 -1.077 25.590 5.807 0.00 0.00 4AKE +ATOM 1540 N ASN 4 102 -2.319 27.223 6.663 0.00 0.00 4AKE +ATOM 1541 HN ASN 4 102 -3.045 27.887 6.530 0.00 0.00 4AKE +ATOM 1542 CA ASN 4 102 -1.648 27.216 7.956 0.00 0.00 4AKE +ATOM 1543 HA ASN 4 102 -0.822 26.514 7.957 0.00 0.00 4AKE +ATOM 1544 CB ASN 4 102 -1.140 28.642 8.312 0.00 0.00 4AKE +ATOM 1545 HB1 ASN 4 102 -1.143 28.815 9.411 0.00 0.00 4AKE +ATOM 1546 HB2 ASN 4 102 -1.789 29.408 7.840 0.00 0.00 4AKE +ATOM 1547 CG ASN 4 102 0.299 28.892 7.849 0.00 0.00 4AKE +ATOM 1548 OD1 ASN 4 102 1.031 29.666 8.453 0.00 0.00 4AKE +ATOM 1549 ND2 ASN 4 102 0.738 28.237 6.750 0.00 0.00 4AKE +ATOM 1550 HD21 ASN 4 102 1.683 28.404 6.487 0.00 0.00 4AKE +ATOM 1551 HD22 ASN 4 102 0.147 27.599 6.265 0.00 0.00 4AKE +ATOM 1552 C ASN 4 102 -2.596 26.686 9.019 0.00 0.00 4AKE +ATOM 1553 O ASN 4 102 -3.814 26.825 8.896 0.00 0.00 4AKE +ATOM 1554 N VAL 4 103 -2.061 26.032 10.070 0.00 0.00 4AKE +ATOM 1555 HN VAL 4 103 -1.076 25.978 10.209 0.00 0.00 4AKE +ATOM 1556 CA VAL 4 103 -2.856 25.379 11.100 0.00 0.00 4AKE +ATOM 1557 HA VAL 4 103 -3.900 25.500 10.867 0.00 0.00 4AKE +ATOM 1558 CB VAL 4 103 -2.597 23.882 11.236 0.00 0.00 4AKE +ATOM 1559 HB VAL 4 103 -3.176 23.487 12.109 0.00 0.00 4AKE +ATOM 1560 CG1 VAL 4 103 -3.116 23.178 9.972 0.00 0.00 4AKE +ATOM 1561 HG11 VAL 4 103 -2.476 23.428 9.100 0.00 0.00 4AKE +ATOM 1562 HG12 VAL 4 103 -4.158 23.477 9.750 0.00 0.00 4AKE +ATOM 1563 HG13 VAL 4 103 -3.096 22.082 10.122 0.00 0.00 4AKE +ATOM 1564 CG2 VAL 4 103 -1.105 23.567 11.475 0.00 0.00 4AKE +ATOM 1565 HG21 VAL 4 103 -0.560 24.422 11.922 0.00 0.00 4AKE +ATOM 1566 HG22 VAL 4 103 -0.596 23.291 10.530 0.00 0.00 4AKE +ATOM 1567 HG23 VAL 4 103 -1.014 22.714 12.183 0.00 0.00 4AKE +ATOM 1568 C VAL 4 103 -2.687 25.995 12.469 0.00 0.00 4AKE +ATOM 1569 O VAL 4 103 -1.625 26.481 12.846 0.00 0.00 4AKE +ATOM 1570 N ASP 4 104 -3.762 25.934 13.268 0.00 0.00 4AKE +ATOM 1571 HN ASP 4 104 -4.609 25.500 12.977 0.00 0.00 4AKE +ATOM 1572 CA ASP 4 104 -3.821 26.479 14.599 0.00 0.00 4AKE +ATOM 1573 HA ASP 4 104 -3.236 27.391 14.640 0.00 0.00 4AKE +ATOM 1574 CB ASP 4 104 -5.305 26.784 14.958 0.00 0.00 4AKE +ATOM 1575 HB1 ASP 4 104 -5.347 27.391 15.885 0.00 0.00 4AKE +ATOM 1576 HB2 ASP 4 104 -5.857 25.836 15.120 0.00 0.00 4AKE +ATOM 1577 CG ASP 4 104 -6.013 27.554 13.852 0.00 0.00 4AKE +ATOM 1578 OD1 ASP 4 104 -5.648 28.711 13.559 0.00 0.00 4AKE +ATOM 1579 OD2 ASP 4 104 -6.962 26.975 13.250 0.00 0.00 4AKE +ATOM 1580 C ASP 4 104 -3.199 25.486 15.588 0.00 0.00 4AKE +ATOM 1581 O ASP 4 104 -2.482 25.866 16.509 0.00 0.00 4AKE +ATOM 1582 N TYR 4 105 -3.446 24.169 15.394 0.00 0.00 4AKE +ATOM 1583 HN TYR 4 105 -4.028 23.878 14.636 0.00 0.00 4AKE +ATOM 1584 CA TYR 4 105 -2.885 23.120 16.233 0.00 0.00 4AKE +ATOM 1585 HA TYR 4 105 -2.133 23.540 16.884 0.00 0.00 4AKE +ATOM 1586 CB TYR 4 105 -3.966 22.409 17.086 0.00 0.00 4AKE +ATOM 1587 HB1 TYR 4 105 -3.551 21.513 17.598 0.00 0.00 4AKE +ATOM 1588 HB2 TYR 4 105 -4.798 22.083 16.436 0.00 0.00 4AKE +ATOM 1589 CG TYR 4 105 -4.504 23.315 18.148 0.00 0.00 4AKE +ATOM 1590 CD1 TYR 4 105 -3.899 23.323 19.413 0.00 0.00 4AKE +ATOM 1591 HD1 TYR 4 105 -3.044 22.688 19.598 0.00 0.00 4AKE +ATOM 1592 CE1 TYR 4 105 -4.404 24.136 20.435 0.00 0.00 4AKE +ATOM 1593 HE1 TYR 4 105 -3.953 24.118 21.414 0.00 0.00 4AKE +ATOM 1594 CZ TYR 4 105 -5.506 24.960 20.192 0.00 0.00 4AKE +ATOM 1595 OH TYR 4 105 -6.013 25.737 21.251 0.00 0.00 4AKE +ATOM 1596 HH TYR 4 105 -6.250 25.116 21.959 0.00 0.00 4AKE +ATOM 1597 CD2 TYR 4 105 -5.620 24.136 17.913 0.00 0.00 4AKE +ATOM 1598 HD2 TYR 4 105 -6.095 24.122 16.943 0.00 0.00 4AKE +ATOM 1599 CE2 TYR 4 105 -6.113 24.967 18.930 0.00 0.00 4AKE +ATOM 1600 HE2 TYR 4 105 -6.976 25.591 18.751 0.00 0.00 4AKE +ATOM 1601 C TYR 4 105 -2.198 22.010 15.449 0.00 0.00 4AKE +ATOM 1602 O TYR 4 105 -2.620 21.593 14.371 0.00 0.00 4AKE +ATOM 1603 N VAL 4 106 -1.137 21.445 16.049 0.00 0.00 4AKE +ATOM 1604 HN VAL 4 106 -0.750 21.870 16.873 0.00 0.00 4AKE +ATOM 1605 CA VAL 4 106 -0.545 20.183 15.647 0.00 0.00 4AKE +ATOM 1606 HA VAL 4 106 -1.127 19.730 14.857 0.00 0.00 4AKE +ATOM 1607 CB VAL 4 106 0.901 20.325 15.192 0.00 0.00 4AKE +ATOM 1608 HB VAL 4 106 1.541 20.608 16.061 0.00 0.00 4AKE +ATOM 1609 CG1 VAL 4 106 1.398 18.993 14.598 0.00 0.00 4AKE +ATOM 1610 HG11 VAL 4 106 0.773 18.696 13.729 0.00 0.00 4AKE +ATOM 1611 HG12 VAL 4 106 1.379 18.177 15.352 0.00 0.00 4AKE +ATOM 1612 HG13 VAL 4 106 2.445 19.103 14.247 0.00 0.00 4AKE +ATOM 1613 CG2 VAL 4 106 0.989 21.445 14.142 0.00 0.00 4AKE +ATOM 1614 HG21 VAL 4 106 0.685 22.419 14.578 0.00 0.00 4AKE +ATOM 1615 HG22 VAL 4 106 0.330 21.226 13.277 0.00 0.00 4AKE +ATOM 1616 HG23 VAL 4 106 2.025 21.559 13.774 0.00 0.00 4AKE +ATOM 1617 C VAL 4 106 -0.600 19.274 16.858 0.00 0.00 4AKE +ATOM 1618 O VAL 4 106 -0.082 19.615 17.921 0.00 0.00 4AKE +ATOM 1619 N LEU 4 107 -1.270 18.111 16.748 0.00 0.00 4AKE +ATOM 1620 HN LEU 4 107 -1.695 17.837 15.881 0.00 0.00 4AKE +ATOM 1621 CA LEU 4 107 -1.450 17.215 17.878 0.00 0.00 4AKE +ATOM 1622 HA LEU 4 107 -0.990 17.634 18.759 0.00 0.00 4AKE +ATOM 1623 CB LEU 4 107 -2.949 17.008 18.204 0.00 0.00 4AKE +ATOM 1624 HB1 LEU 4 107 -3.053 16.318 19.071 0.00 0.00 4AKE +ATOM 1625 HB2 LEU 4 107 -3.437 16.533 17.326 0.00 0.00 4AKE +ATOM 1626 CG LEU 4 107 -3.692 18.323 18.527 0.00 0.00 4AKE +ATOM 1627 HG LEU 4 107 -3.488 19.050 17.705 0.00 0.00 4AKE +ATOM 1628 CD1 LEU 4 107 -5.205 18.101 18.569 0.00 0.00 4AKE +ATOM 1629 HD11 LEU 4 107 -5.480 17.568 19.495 0.00 0.00 4AKE +ATOM 1630 HD12 LEU 4 107 -5.543 17.504 17.697 0.00 0.00 4AKE +ATOM 1631 HD13 LEU 4 107 -5.736 19.074 18.557 0.00 0.00 4AKE +ATOM 1632 CD2 LEU 4 107 -3.225 18.952 19.848 0.00 0.00 4AKE +ATOM 1633 HD21 LEU 4 107 -2.143 19.196 19.806 0.00 0.00 4AKE +ATOM 1634 HD22 LEU 4 107 -3.398 18.253 20.694 0.00 0.00 4AKE +ATOM 1635 HD23 LEU 4 107 -3.786 19.890 20.049 0.00 0.00 4AKE +ATOM 1636 C LEU 4 107 -0.750 15.889 17.634 0.00 0.00 4AKE +ATOM 1637 O LEU 4 107 -1.104 15.117 16.739 0.00 0.00 4AKE +ATOM 1638 N GLU 4 108 0.287 15.608 18.439 0.00 0.00 4AKE +ATOM 1639 HN GLU 4 108 0.546 16.261 19.159 0.00 0.00 4AKE +ATOM 1640 CA GLU 4 108 1.113 14.422 18.347 0.00 0.00 4AKE +ATOM 1641 HA GLU 4 108 1.096 14.049 17.333 0.00 0.00 4AKE +ATOM 1642 CB GLU 4 108 2.565 14.764 18.743 0.00 0.00 4AKE +ATOM 1643 HB1 GLU 4 108 2.616 14.928 19.841 0.00 0.00 4AKE +ATOM 1644 HB2 GLU 4 108 2.836 15.734 18.270 0.00 0.00 4AKE +ATOM 1645 CG GLU 4 108 3.636 13.717 18.342 0.00 0.00 4AKE +ATOM 1646 HG1 GLU 4 108 3.857 13.804 17.259 0.00 0.00 4AKE +ATOM 1647 HG2 GLU 4 108 3.305 12.684 18.566 0.00 0.00 4AKE +ATOM 1648 CD GLU 4 108 4.938 13.954 19.104 0.00 0.00 4AKE +ATOM 1649 OE1 GLU 4 108 5.414 15.117 19.096 0.00 0.00 4AKE +ATOM 1650 OE2 GLU 4 108 5.467 12.999 19.717 0.00 0.00 4AKE +ATOM 1651 C GLU 4 108 0.598 13.336 19.274 0.00 0.00 4AKE +ATOM 1652 O GLU 4 108 0.401 13.554 20.467 0.00 0.00 4AKE +ATOM 1653 N PHE 4 109 0.333 12.130 18.749 0.00 0.00 4AKE +ATOM 1654 HN PHE 4 109 0.449 11.983 17.767 0.00 0.00 4AKE +ATOM 1655 CA PHE 4 109 -0.165 11.020 19.541 0.00 0.00 4AKE +ATOM 1656 HA PHE 4 109 -0.510 11.363 20.509 0.00 0.00 4AKE +ATOM 1657 CB PHE 4 109 -1.327 10.268 18.826 0.00 0.00 4AKE +ATOM 1658 HB1 PHE 4 109 -1.575 9.339 19.386 0.00 0.00 4AKE +ATOM 1659 HB2 PHE 4 109 -1.029 10.006 17.791 0.00 0.00 4AKE +ATOM 1660 CG PHE 4 109 -2.565 11.122 18.760 0.00 0.00 4AKE +ATOM 1661 CD1 PHE 4 109 -2.624 12.251 17.925 0.00 0.00 4AKE +ATOM 1662 HD1 PHE 4 109 -1.789 12.511 17.294 0.00 0.00 4AKE +ATOM 1663 CE1 PHE 4 109 -3.728 13.104 17.947 0.00 0.00 4AKE +ATOM 1664 HE1 PHE 4 109 -3.702 14.003 17.350 0.00 0.00 4AKE +ATOM 1665 CZ PHE 4 109 -4.818 12.816 18.771 0.00 0.00 4AKE +ATOM 1666 HZ PHE 4 109 -5.668 13.482 18.795 0.00 0.00 4AKE +ATOM 1667 CD2 PHE 4 109 -3.669 10.833 19.577 0.00 0.00 4AKE +ATOM 1668 HD2 PHE 4 109 -3.641 9.979 20.240 0.00 0.00 4AKE +ATOM 1669 CE2 PHE 4 109 -4.785 11.679 19.587 0.00 0.00 4AKE +ATOM 1670 HE2 PHE 4 109 -5.595 11.478 20.263 0.00 0.00 4AKE +ATOM 1671 C PHE 4 109 0.979 10.061 19.807 0.00 0.00 4AKE +ATOM 1672 O PHE 4 109 1.311 9.234 18.952 0.00 0.00 4AKE +ATOM 1673 N ASP 4 110 1.596 10.162 21.000 0.00 0.00 4AKE +ATOM 1674 HN ASP 4 110 1.279 10.810 21.698 0.00 0.00 4AKE +ATOM 1675 CA ASP 4 110 2.755 9.391 21.403 0.00 0.00 4AKE +ATOM 1676 HA ASP 4 110 3.407 9.272 20.546 0.00 0.00 4AKE +ATOM 1677 CB ASP 4 110 3.507 10.170 22.512 0.00 0.00 4AKE +ATOM 1678 HB1 ASP 4 110 2.925 10.198 23.453 0.00 0.00 4AKE +ATOM 1679 HB2 ASP 4 110 3.617 11.210 22.136 0.00 0.00 4AKE +ATOM 1680 CG ASP 4 110 4.923 9.680 22.805 0.00 0.00 4AKE +ATOM 1681 OD1 ASP 4 110 5.624 9.279 21.853 0.00 0.00 4AKE +ATOM 1682 OD2 ASP 4 110 5.386 9.864 23.967 0.00 0.00 4AKE +ATOM 1683 C ASP 4 110 2.310 8.017 21.870 0.00 0.00 4AKE +ATOM 1684 O ASP 4 110 1.513 7.865 22.797 0.00 0.00 4AKE +ATOM 1685 N VAL 4 111 2.763 6.970 21.169 0.00 0.00 4AKE +ATOM 1686 HN VAL 4 111 3.455 7.110 20.462 0.00 0.00 4AKE +ATOM 1687 CA VAL 4 111 2.450 5.595 21.487 0.00 0.00 4AKE +ATOM 1688 HA VAL 4 111 2.179 5.538 22.528 0.00 0.00 4AKE +ATOM 1689 CB VAL 4 111 1.322 5.006 20.630 0.00 0.00 4AKE +ATOM 1690 HB VAL 4 111 1.556 5.181 19.554 0.00 0.00 4AKE +ATOM 1691 CG1 VAL 4 111 1.153 3.491 20.874 0.00 0.00 4AKE +ATOM 1692 HG11 VAL 4 111 1.046 3.282 21.959 0.00 0.00 4AKE +ATOM 1693 HG12 VAL 4 111 2.037 2.932 20.496 0.00 0.00 4AKE +ATOM 1694 HG13 VAL 4 111 0.260 3.107 20.344 0.00 0.00 4AKE +ATOM 1695 CG2 VAL 4 111 0.009 5.711 20.994 0.00 0.00 4AKE +ATOM 1696 HG21 VAL 4 111 0.048 6.788 20.723 0.00 0.00 4AKE +ATOM 1697 HG22 VAL 4 111 -0.147 5.638 22.092 0.00 0.00 4AKE +ATOM 1698 HG23 VAL 4 111 -0.851 5.243 20.484 0.00 0.00 4AKE +ATOM 1699 C VAL 4 111 3.726 4.822 21.224 0.00 0.00 4AKE +ATOM 1700 O VAL 4 111 4.275 5.002 20.137 0.00 0.00 4AKE +ATOM 1701 N PRO 4 112 4.234 3.978 22.117 0.00 0.00 4AKE +ATOM 1702 CD PRO 4 112 3.819 3.897 23.516 0.00 0.00 4AKE +ATOM 1703 HD1 PRO 4 112 2.716 3.884 23.615 0.00 0.00 4AKE +ATOM 1704 HD2 PRO 4 112 4.251 4.762 24.071 0.00 0.00 4AKE +ATOM 1705 CA PRO 4 112 5.399 3.144 21.838 0.00 0.00 4AKE +ATOM 1706 HA PRO 4 112 6.199 3.763 21.457 0.00 0.00 4AKE +ATOM 1707 CB PRO 4 112 5.728 2.531 23.218 0.00 0.00 4AKE +ATOM 1708 HB1 PRO 4 112 6.487 3.166 23.724 0.00 0.00 4AKE +ATOM 1709 HB2 PRO 4 112 6.126 1.499 23.150 0.00 0.00 4AKE +ATOM 1710 CG PRO 4 112 4.414 2.586 23.998 0.00 0.00 4AKE +ATOM 1711 HG1 PRO 4 112 3.764 1.748 23.663 0.00 0.00 4AKE +ATOM 1712 HG2 PRO 4 112 4.552 2.542 25.096 0.00 0.00 4AKE +ATOM 1713 C PRO 4 112 5.126 2.066 20.790 0.00 0.00 4AKE +ATOM 1714 O PRO 4 112 4.028 1.495 20.756 0.00 0.00 4AKE +ATOM 1715 N ASP 4 113 6.132 1.774 19.944 0.00 0.00 4AKE +ATOM 1716 HN ASP 4 113 6.973 2.309 19.974 0.00 0.00 4AKE +ATOM 1717 CA ASP 4 113 6.161 0.796 18.871 0.00 0.00 4AKE +ATOM 1718 HA ASP 4 113 5.553 1.175 18.062 0.00 0.00 4AKE +ATOM 1719 CB ASP 4 113 7.621 0.623 18.387 0.00 0.00 4AKE +ATOM 1720 HB1 ASP 4 113 7.751 -0.334 17.842 0.00 0.00 4AKE +ATOM 1721 HB2 ASP 4 113 8.318 0.632 19.250 0.00 0.00 4AKE +ATOM 1722 CG ASP 4 113 8.048 1.714 17.421 0.00 0.00 4AKE +ATOM 1723 OD1 ASP 4 113 7.313 2.722 17.255 0.00 0.00 4AKE +ATOM 1724 OD2 ASP 4 113 9.134 1.516 16.823 0.00 0.00 4AKE +ATOM 1725 C ASP 4 113 5.605 -0.581 19.226 0.00 0.00 4AKE +ATOM 1726 O ASP 4 113 4.849 -1.194 18.464 0.00 0.00 4AKE +ATOM 1727 N GLU 4 114 5.930 -1.100 20.426 0.00 0.00 4AKE +ATOM 1728 HN GLU 4 114 6.560 -0.590 21.043 0.00 0.00 4AKE +ATOM 1729 CA GLU 4 114 5.510 -2.390 20.938 0.00 0.00 4AKE +ATOM 1730 HA GLU 4 114 5.936 -3.146 20.296 0.00 0.00 4AKE +ATOM 1731 CB GLU 4 114 6.040 -2.595 22.383 0.00 0.00 4AKE +ATOM 1732 HB1 GLU 4 114 5.670 -3.574 22.760 0.00 0.00 4AKE +ATOM 1733 HB2 GLU 4 114 5.633 -1.798 23.046 0.00 0.00 4AKE +ATOM 1734 CG GLU 4 114 7.589 -2.613 22.519 0.00 0.00 4AKE +ATOM 1735 HG1 GLU 4 114 8.054 -3.158 21.675 0.00 0.00 4AKE +ATOM 1736 HG2 GLU 4 114 7.867 -3.124 23.464 0.00 0.00 4AKE +ATOM 1737 CD GLU 4 114 8.254 -1.239 22.600 0.00 0.00 4AKE +ATOM 1738 OE1 GLU 4 114 7.539 -0.217 22.458 0.00 0.00 4AKE +ATOM 1739 OE2 GLU 4 114 9.487 -1.221 22.834 0.00 0.00 4AKE +ATOM 1740 C GLU 4 114 3.997 -2.600 20.939 0.00 0.00 4AKE +ATOM 1741 O GLU 4 114 3.489 -3.705 20.757 0.00 0.00 4AKE +ATOM 1742 N LEU 4 115 3.221 -1.515 21.117 0.00 0.00 4AKE +ATOM 1743 HN LEU 4 115 3.672 -0.622 21.204 0.00 0.00 4AKE +ATOM 1744 CA LEU 4 115 1.772 -1.551 21.171 0.00 0.00 4AKE +ATOM 1745 HA LEU 4 115 1.453 -2.457 21.669 0.00 0.00 4AKE +ATOM 1746 CB LEU 4 115 1.244 -0.313 21.949 0.00 0.00 4AKE +ATOM 1747 HB1 LEU 4 115 0.226 -0.042 21.594 0.00 0.00 4AKE +ATOM 1748 HB2 LEU 4 115 1.911 0.547 21.717 0.00 0.00 4AKE +ATOM 1749 CG LEU 4 115 1.146 -0.471 23.483 0.00 0.00 4AKE +ATOM 1750 HG LEU 4 115 0.346 -1.219 23.702 0.00 0.00 4AKE +ATOM 1751 CD1 LEU 4 115 2.437 -0.977 24.145 0.00 0.00 4AKE +ATOM 1752 HD11 LEU 4 115 3.303 -0.348 23.850 0.00 0.00 4AKE +ATOM 1753 HD12 LEU 4 115 2.655 -2.023 23.839 0.00 0.00 4AKE +ATOM 1754 HD13 LEU 4 115 2.347 -0.954 25.251 0.00 0.00 4AKE +ATOM 1755 CD2 LEU 4 115 0.732 0.874 24.098 0.00 0.00 4AKE +ATOM 1756 HD21 LEU 4 115 -0.228 1.226 23.671 0.00 0.00 4AKE +ATOM 1757 HD22 LEU 4 115 1.511 1.636 23.882 0.00 0.00 4AKE +ATOM 1758 HD23 LEU 4 115 0.630 0.786 25.201 0.00 0.00 4AKE +ATOM 1759 C LEU 4 115 1.119 -1.564 19.790 0.00 0.00 4AKE +ATOM 1760 O LEU 4 115 -0.084 -1.799 19.663 0.00 0.00 4AKE +ATOM 1761 N ILE 4 116 1.866 -1.283 18.707 0.00 0.00 4AKE +ATOM 1762 HN ILE 4 116 2.859 -1.142 18.802 0.00 0.00 4AKE +ATOM 1763 CA ILE 4 116 1.286 -1.028 17.397 0.00 0.00 4AKE +ATOM 1764 HA ILE 4 116 0.467 -0.339 17.538 0.00 0.00 4AKE +ATOM 1765 CB ILE 4 116 2.287 -0.362 16.460 0.00 0.00 4AKE +ATOM 1766 HB ILE 4 116 3.190 -1.015 16.370 0.00 0.00 4AKE +ATOM 1767 CG2 ILE 4 116 1.679 -0.206 15.051 0.00 0.00 4AKE +ATOM 1768 HG21 ILE 4 116 0.650 0.197 15.135 0.00 0.00 4AKE +ATOM 1769 HG22 ILE 4 116 1.628 -1.181 14.532 0.00 0.00 4AKE +ATOM 1770 HG23 ILE 4 116 2.296 0.488 14.442 0.00 0.00 4AKE +ATOM 1771 CG1 ILE 4 116 2.784 1.003 17.006 0.00 0.00 4AKE +ATOM 1772 HG11 ILE 4 116 3.431 1.469 16.227 0.00 0.00 4AKE +ATOM 1773 HG12 ILE 4 116 3.446 0.823 17.883 0.00 0.00 4AKE +ATOM 1774 CD ILE 4 116 1.712 2.015 17.431 0.00 0.00 4AKE +ATOM 1775 HD1 ILE 4 116 1.365 1.783 18.460 0.00 0.00 4AKE +ATOM 1776 HD2 ILE 4 116 0.849 2.004 16.740 0.00 0.00 4AKE +ATOM 1777 HD3 ILE 4 116 2.160 3.034 17.445 0.00 0.00 4AKE +ATOM 1778 C ILE 4 116 0.655 -2.245 16.727 0.00 0.00 4AKE +ATOM 1779 O ILE 4 116 -0.462 -2.164 16.209 0.00 0.00 4AKE +ATOM 1780 N VAL 4 117 1.336 -3.411 16.714 0.00 0.00 4AKE +ATOM 1781 HN VAL 4 117 2.219 -3.458 17.175 0.00 0.00 4AKE +ATOM 1782 CA VAL 4 117 0.853 -4.618 16.042 0.00 0.00 4AKE +ATOM 1783 HA VAL 4 117 0.654 -4.350 15.014 0.00 0.00 4AKE +ATOM 1784 CB VAL 4 117 1.892 -5.740 16.014 0.00 0.00 4AKE +ATOM 1785 HB VAL 4 117 2.191 -6.001 17.057 0.00 0.00 4AKE +ATOM 1786 CG1 VAL 4 117 1.329 -7.003 15.325 0.00 0.00 4AKE +ATOM 1787 HG11 VAL 4 117 0.939 -6.764 14.315 0.00 0.00 4AKE +ATOM 1788 HG12 VAL 4 117 0.509 -7.461 15.919 0.00 0.00 4AKE +ATOM 1789 HG13 VAL 4 117 2.120 -7.776 15.218 0.00 0.00 4AKE +ATOM 1790 CG2 VAL 4 117 3.135 -5.253 15.238 0.00 0.00 4AKE +ATOM 1791 HG21 VAL 4 117 3.600 -4.370 15.724 0.00 0.00 4AKE +ATOM 1792 HG22 VAL 4 117 2.857 -4.984 14.196 0.00 0.00 4AKE +ATOM 1793 HG23 VAL 4 117 3.888 -6.066 15.197 0.00 0.00 4AKE +ATOM 1794 C VAL 4 117 -0.486 -5.102 16.592 0.00 0.00 4AKE +ATOM 1795 O VAL 4 117 -1.471 -5.149 15.853 0.00 0.00 4AKE +ATOM 1796 N ASP 4 118 -0.586 -5.402 17.908 0.00 0.00 4AKE +ATOM 1797 HN ASP 4 118 0.216 -5.400 18.500 0.00 0.00 4AKE +ATOM 1798 CA ASP 4 118 -1.824 -5.834 18.541 0.00 0.00 4AKE +ATOM 1799 HA ASP 4 118 -2.144 -6.726 18.022 0.00 0.00 4AKE +ATOM 1800 CB ASP 4 118 -1.627 -6.137 20.048 0.00 0.00 4AKE +ATOM 1801 HB1 ASP 4 118 -2.568 -5.973 20.614 0.00 0.00 4AKE +ATOM 1802 HB2 ASP 4 118 -0.832 -5.509 20.493 0.00 0.00 4AKE +ATOM 1803 CG ASP 4 118 -1.337 -7.604 20.293 0.00 0.00 4AKE +ATOM 1804 OD1 ASP 4 118 -2.060 -8.444 19.696 0.00 0.00 4AKE +ATOM 1805 OD2 ASP 4 118 -0.536 -7.876 21.214 0.00 0.00 4AKE +ATOM 1806 C ASP 4 118 -2.992 -4.857 18.411 0.00 0.00 4AKE +ATOM 1807 O ASP 4 118 -4.146 -5.274 18.320 0.00 0.00 4AKE +ATOM 1808 N ARG 4 119 -2.717 -3.534 18.377 0.00 0.00 4AKE +ATOM 1809 HN ARG 4 119 -1.770 -3.233 18.475 0.00 0.00 4AKE +ATOM 1810 CA ARG 4 119 -3.721 -2.515 18.114 0.00 0.00 4AKE +ATOM 1811 HA ARG 4 119 -4.544 -2.657 18.794 0.00 0.00 4AKE +ATOM 1812 CB ARG 4 119 -3.148 -1.091 18.291 0.00 0.00 4AKE +ATOM 1813 HB1 ARG 4 119 -3.779 -0.363 17.728 0.00 0.00 4AKE +ATOM 1814 HB2 ARG 4 119 -2.124 -1.056 17.855 0.00 0.00 4AKE +ATOM 1815 CG ARG 4 119 -3.118 -0.596 19.744 0.00 0.00 4AKE +ATOM 1816 HG1 ARG 4 119 -2.376 -1.186 20.325 0.00 0.00 4AKE +ATOM 1817 HG2 ARG 4 119 -4.122 -0.760 20.197 0.00 0.00 4AKE +ATOM 1818 CD ARG 4 119 -2.772 0.891 19.777 0.00 0.00 4AKE +ATOM 1819 HD1 ARG 4 119 -3.516 1.443 19.154 0.00 0.00 4AKE +ATOM 1820 HD2 ARG 4 119 -1.745 1.068 19.382 0.00 0.00 4AKE +ATOM 1821 NE ARG 4 119 -2.861 1.348 21.194 0.00 0.00 4AKE +ATOM 1822 HE ARG 4 119 -2.769 0.686 21.927 0.00 0.00 4AKE +ATOM 1823 CZ ARG 4 119 -2.984 2.631 21.551 0.00 0.00 4AKE +ATOM 1824 NH1 ARG 4 119 -3.029 3.612 20.656 0.00 0.00 4AKE +ATOM 1825 HH11 ARG 4 119 -2.911 3.396 19.695 0.00 0.00 4AKE +ATOM 1826 HH12 ARG 4 119 -3.062 4.549 20.995 0.00 0.00 4AKE +ATOM 1827 NH2 ARG 4 119 -3.062 2.947 22.836 0.00 0.00 4AKE +ATOM 1828 HH21 ARG 4 119 -3.049 2.269 23.552 0.00 0.00 4AKE +ATOM 1829 HH22 ARG 4 119 -3.053 3.934 23.082 0.00 0.00 4AKE +ATOM 1830 C ARG 4 119 -4.285 -2.564 16.702 0.00 0.00 4AKE +ATOM 1831 O ARG 4 119 -5.451 -2.270 16.445 0.00 0.00 4AKE +ATOM 1832 N ILE 4 120 -3.447 -2.869 15.710 0.00 0.00 4AKE +ATOM 1833 HN ILE 4 120 -2.488 -3.089 15.904 0.00 0.00 4AKE +ATOM 1834 CA ILE 4 120 -3.888 -2.893 14.334 0.00 0.00 4AKE +ATOM 1835 HA ILE 4 120 -4.694 -2.183 14.214 0.00 0.00 4AKE +ATOM 1836 CB ILE 4 120 -2.792 -2.376 13.409 0.00 0.00 4AKE +ATOM 1837 HB ILE 4 120 -1.819 -2.846 13.682 0.00 0.00 4AKE +ATOM 1838 CG2 ILE 4 120 -3.147 -2.732 11.959 0.00 0.00 4AKE +ATOM 1839 HG21 ILE 4 120 -4.184 -2.414 11.729 0.00 0.00 4AKE +ATOM 1840 HG22 ILE 4 120 -3.076 -3.831 11.798 0.00 0.00 4AKE +ATOM 1841 HG23 ILE 4 120 -2.466 -2.253 11.239 0.00 0.00 4AKE +ATOM 1842 CG1 ILE 4 120 -2.692 -0.839 13.625 0.00 0.00 4AKE +ATOM 1843 HG11 ILE 4 120 -2.394 -0.658 14.685 0.00 0.00 4AKE +ATOM 1844 HG12 ILE 4 120 -3.707 -0.405 13.486 0.00 0.00 4AKE +ATOM 1845 CD ILE 4 120 -1.702 -0.107 12.712 0.00 0.00 4AKE +ATOM 1846 HD1 ILE 4 120 -1.972 -0.233 11.649 0.00 0.00 4AKE +ATOM 1847 HD2 ILE 4 120 -0.673 -0.495 12.884 0.00 0.00 4AKE +ATOM 1848 HD3 ILE 4 120 -1.702 0.973 12.950 0.00 0.00 4AKE +ATOM 1849 C ILE 4 120 -4.551 -4.219 13.963 0.00 0.00 4AKE +ATOM 1850 O ILE 4 120 -5.551 -4.229 13.248 0.00 0.00 4AKE +ATOM 1851 N VAL 4 121 -4.103 -5.379 14.481 0.00 0.00 4AKE +ATOM 1852 HN VAL 4 121 -3.282 -5.403 15.060 0.00 0.00 4AKE +ATOM 1853 CA VAL 4 121 -4.759 -6.658 14.185 0.00 0.00 4AKE +ATOM 1854 HA VAL 4 121 -4.890 -6.704 13.112 0.00 0.00 4AKE +ATOM 1855 CB VAL 4 121 -3.901 -7.865 14.570 0.00 0.00 4AKE +ATOM 1856 HB VAL 4 121 -4.384 -8.796 14.190 0.00 0.00 4AKE +ATOM 1857 CG1 VAL 4 121 -2.524 -7.751 13.884 0.00 0.00 4AKE +ATOM 1858 HG11 VAL 4 121 -1.962 -6.868 14.247 0.00 0.00 4AKE +ATOM 1859 HG12 VAL 4 121 -2.640 -7.671 12.784 0.00 0.00 4AKE +ATOM 1860 HG13 VAL 4 121 -1.911 -8.650 14.117 0.00 0.00 4AKE +ATOM 1861 CG2 VAL 4 121 -3.753 -7.991 16.098 0.00 0.00 4AKE +ATOM 1862 HG21 VAL 4 121 -4.656 -8.445 16.554 0.00 0.00 4AKE +ATOM 1863 HG22 VAL 4 121 -3.590 -6.997 16.557 0.00 0.00 4AKE +ATOM 1864 HG23 VAL 4 121 -2.879 -8.628 16.356 0.00 0.00 4AKE +ATOM 1865 C VAL 4 121 -6.171 -6.787 14.785 0.00 0.00 4AKE +ATOM 1866 O VAL 4 121 -7.070 -7.455 14.257 0.00 0.00 4AKE +ATOM 1867 N GLY 4 122 -6.445 -6.097 15.914 0.00 0.00 4AKE +ATOM 1868 HN GLY 4 122 -5.720 -5.559 16.355 0.00 0.00 4AKE +ATOM 1869 CA GLY 4 122 -7.763 -6.094 16.538 0.00 0.00 4AKE +ATOM 1870 HA1 GLY 4 122 -7.620 -5.854 17.577 0.00 0.00 4AKE +ATOM 1871 HA2 GLY 4 122 -8.231 -7.057 16.395 0.00 0.00 4AKE +ATOM 1872 C GLY 4 122 -8.703 -5.059 15.985 0.00 0.00 4AKE +ATOM 1873 O GLY 4 122 -9.863 -4.993 16.396 0.00 0.00 4AKE +ATOM 1874 N ARG 4 123 -8.236 -4.240 15.029 0.00 0.00 4AKE +ATOM 1875 HN ARG 4 123 -7.298 -4.352 14.694 0.00 0.00 4AKE +ATOM 1876 CA ARG 4 123 -8.976 -3.141 14.449 0.00 0.00 4AKE +ATOM 1877 HA ARG 4 123 -9.418 -2.583 15.262 0.00 0.00 4AKE +ATOM 1878 CB ARG 4 123 -8.014 -2.196 13.688 0.00 0.00 4AKE +ATOM 1879 HB1 ARG 4 123 -7.459 -2.773 12.914 0.00 0.00 4AKE +ATOM 1880 HB2 ARG 4 123 -7.266 -1.828 14.426 0.00 0.00 4AKE +ATOM 1881 CG ARG 4 123 -8.707 -1.001 13.012 0.00 0.00 4AKE +ATOM 1882 HG1 ARG 4 123 -9.517 -0.658 13.699 0.00 0.00 4AKE +ATOM 1883 HG2 ARG 4 123 -9.190 -1.323 12.063 0.00 0.00 4AKE +ATOM 1884 CD ARG 4 123 -7.799 0.200 12.762 0.00 0.00 4AKE +ATOM 1885 HD1 ARG 4 123 -7.280 0.466 13.713 0.00 0.00 4AKE +ATOM 1886 HD2 ARG 4 123 -8.407 1.061 12.405 0.00 0.00 4AKE +ATOM 1887 NE ARG 4 123 -6.800 -0.132 11.705 0.00 0.00 4AKE +ATOM 1888 HE ARG 4 123 -6.821 -1.022 11.192 0.00 0.00 4AKE +ATOM 1889 CZ ARG 4 123 -5.766 0.648 11.400 0.00 0.00 4AKE +ATOM 1890 NH1 ARG 4 123 -5.615 1.837 11.970 0.00 0.00 4AKE +ATOM 1891 HH11 ARG 4 123 -6.306 2.066 12.643 0.00 0.00 4AKE +ATOM 1892 HH12 ARG 4 123 -4.751 2.291 11.875 0.00 0.00 4AKE +ATOM 1893 NH2 ARG 4 123 -4.883 0.242 10.504 0.00 0.00 4AKE +ATOM 1894 HH21 ARG 4 123 -4.059 0.707 10.276 0.00 0.00 4AKE +ATOM 1895 HH22 ARG 4 123 -5.053 -0.683 10.074 0.00 0.00 4AKE +ATOM 1896 C ARG 4 123 -10.113 -3.571 13.534 0.00 0.00 4AKE +ATOM 1897 O ARG 4 123 -9.985 -4.453 12.681 0.00 0.00 4AKE +ATOM 1898 N ARG 4 124 -11.293 -2.962 13.703 0.00 0.00 4AKE +ATOM 1899 HN ARG 4 124 -11.403 -2.264 14.420 0.00 0.00 4AKE +ATOM 1900 CA ARG 4 124 -12.425 -3.167 12.829 0.00 0.00 4AKE +ATOM 1901 HA ARG 4 124 -12.121 -3.689 11.932 0.00 0.00 4AKE +ATOM 1902 CB ARG 4 124 -13.556 -3.947 13.545 0.00 0.00 4AKE +ATOM 1903 HB1 ARG 4 124 -14.423 -4.056 12.858 0.00 0.00 4AKE +ATOM 1904 HB2 ARG 4 124 -13.895 -3.354 14.426 0.00 0.00 4AKE +ATOM 1905 CG ARG 4 124 -13.125 -5.348 14.032 0.00 0.00 4AKE +ATOM 1906 HG1 ARG 4 124 -13.962 -5.795 14.615 0.00 0.00 4AKE +ATOM 1907 HG2 ARG 4 124 -12.261 -5.232 14.725 0.00 0.00 4AKE +ATOM 1908 CD ARG 4 124 -12.740 -6.309 12.901 0.00 0.00 4AKE +ATOM 1909 HD1 ARG 4 124 -11.973 -5.873 12.225 0.00 0.00 4AKE +ATOM 1910 HD2 ARG 4 124 -13.639 -6.547 12.284 0.00 0.00 4AKE +ATOM 1911 NE ARG 4 124 -12.228 -7.573 13.536 0.00 0.00 4AKE +ATOM 1912 HE ARG 4 124 -12.897 -8.263 13.795 0.00 0.00 4AKE +ATOM 1913 CZ ARG 4 124 -10.938 -7.878 13.737 0.00 0.00 4AKE +ATOM 1914 NH1 ARG 4 124 -9.932 -7.069 13.434 0.00 0.00 4AKE +ATOM 1915 HH11 ARG 4 124 -10.103 -6.138 13.091 0.00 0.00 4AKE +ATOM 1916 HH12 ARG 4 124 -8.978 -7.320 13.617 0.00 0.00 4AKE +ATOM 1917 NH2 ARG 4 124 -10.634 -9.063 14.258 0.00 0.00 4AKE +ATOM 1918 HH21 ARG 4 124 -9.673 -9.308 14.291 0.00 0.00 4AKE +ATOM 1919 HH22 ARG 4 124 -11.356 -9.726 14.411 0.00 0.00 4AKE +ATOM 1920 C ARG 4 124 -12.904 -1.810 12.376 0.00 0.00 4AKE +ATOM 1921 O ARG 4 124 -12.861 -0.846 13.137 0.00 0.00 4AKE +ATOM 1922 N VAL 4 125 -13.323 -1.695 11.106 0.00 0.00 4AKE +ATOM 1923 HN VAL 4 125 -13.358 -2.492 10.496 0.00 0.00 4AKE +ATOM 1924 CA VAL 4 125 -13.754 -0.435 10.531 0.00 0.00 4AKE +ATOM 1925 HA VAL 4 125 -13.739 0.333 11.290 0.00 0.00 4AKE +ATOM 1926 CB VAL 4 125 -12.873 0.062 9.377 0.00 0.00 4AKE +ATOM 1927 HB VAL 4 125 -13.320 1.004 8.971 0.00 0.00 4AKE +ATOM 1928 CG1 VAL 4 125 -11.479 0.416 9.927 0.00 0.00 4AKE +ATOM 1929 HG11 VAL 4 125 -10.957 -0.498 10.282 0.00 0.00 4AKE +ATOM 1930 HG12 VAL 4 125 -11.577 1.125 10.779 0.00 0.00 4AKE +ATOM 1931 HG13 VAL 4 125 -10.872 0.901 9.137 0.00 0.00 4AKE +ATOM 1932 CG2 VAL 4 125 -12.765 -0.969 8.234 0.00 0.00 4AKE +ATOM 1933 HG21 VAL 4 125 -13.764 -1.225 7.823 0.00 0.00 4AKE +ATOM 1934 HG22 VAL 4 125 -12.292 -1.907 8.594 0.00 0.00 4AKE +ATOM 1935 HG23 VAL 4 125 -12.153 -0.562 7.406 0.00 0.00 4AKE +ATOM 1936 C VAL 4 125 -15.185 -0.515 10.045 0.00 0.00 4AKE +ATOM 1937 O VAL 4 125 -15.619 -1.475 9.409 0.00 0.00 4AKE +ATOM 1938 N HSD 4 126 -15.948 0.562 10.284 0.00 0.00 4AKE +ATOM 1939 HN HSD 4 126 -15.618 1.292 10.897 0.00 0.00 4AKE +ATOM 1940 CA HSD 4 126 -17.159 0.836 9.547 0.00 0.00 4AKE +ATOM 1941 HA HSD 4 126 -17.660 -0.093 9.309 0.00 0.00 4AKE +ATOM 1942 CB HSD 4 126 -18.141 1.721 10.330 0.00 0.00 4AKE +ATOM 1943 HB1 HSD 4 126 -17.693 2.719 10.510 0.00 0.00 4AKE +ATOM 1944 HB2 HSD 4 126 -18.356 1.264 11.320 0.00 0.00 4AKE +ATOM 1945 ND1 HSD 4 126 -19.981 3.071 9.217 0.00 0.00 4AKE +ATOM 1946 HD1 HSD 4 126 -19.556 3.970 9.365 0.00 0.00 4AKE +ATOM 1947 CG HSD 4 126 -19.440 1.867 9.604 0.00 0.00 4AKE +ATOM 1948 CE1 HSD 4 126 -21.123 2.797 8.553 0.00 0.00 4AKE +ATOM 1949 HE1 HSD 4 126 -21.808 3.544 8.135 0.00 0.00 4AKE +ATOM 1950 NE2 HSD 4 126 -21.329 1.510 8.472 0.00 0.00 4AKE +ATOM 1951 CD2 HSD 4 126 -20.286 0.912 9.143 0.00 0.00 4AKE +ATOM 1952 HD2 HSD 4 126 -20.238 -0.167 9.202 0.00 0.00 4AKE +ATOM 1953 C HSD 4 126 -16.768 1.528 8.251 0.00 0.00 4AKE +ATOM 1954 O HSD 4 126 -16.617 2.743 8.161 0.00 0.00 4AKE +ATOM 1955 N ALA 4 127 -16.535 0.731 7.196 0.00 0.00 4AKE +ATOM 1956 HN ALA 4 127 -16.674 -0.248 7.308 0.00 0.00 4AKE +ATOM 1957 CA ALA 4 127 -16.014 1.196 5.926 0.00 0.00 4AKE +ATOM 1958 HA ALA 4 127 -15.042 1.620 6.144 0.00 0.00 4AKE +ATOM 1959 CB ALA 4 127 -15.809 -0.012 4.987 0.00 0.00 4AKE +ATOM 1960 HB1 ALA 4 127 -16.787 -0.482 4.747 0.00 0.00 4AKE +ATOM 1961 HB2 ALA 4 127 -15.171 -0.774 5.482 0.00 0.00 4AKE +ATOM 1962 HB3 ALA 4 127 -15.323 0.307 4.043 0.00 0.00 4AKE +ATOM 1963 C ALA 4 127 -16.771 2.308 5.176 0.00 0.00 4AKE +ATOM 1964 O ALA 4 127 -16.097 3.002 4.406 0.00 0.00 4AKE +ATOM 1965 N PRO 4 128 -18.082 2.534 5.302 0.00 0.00 4AKE +ATOM 1966 CD PRO 4 128 -19.064 1.484 5.611 0.00 0.00 4AKE +ATOM 1967 HD1 PRO 4 128 -19.293 1.517 6.700 0.00 0.00 4AKE +ATOM 1968 HD2 PRO 4 128 -18.717 0.466 5.332 0.00 0.00 4AKE +ATOM 1969 CA PRO 4 128 -18.733 3.714 4.732 0.00 0.00 4AKE +ATOM 1970 HA PRO 4 128 -18.425 3.814 3.702 0.00 0.00 4AKE +ATOM 1971 CB PRO 4 128 -20.232 3.399 4.876 0.00 0.00 4AKE +ATOM 1972 HB1 PRO 4 128 -20.848 3.886 4.093 0.00 0.00 4AKE +ATOM 1973 HB2 PRO 4 128 -20.613 3.709 5.877 0.00 0.00 4AKE +ATOM 1974 CG PRO 4 128 -20.302 1.875 4.819 0.00 0.00 4AKE +ATOM 1975 HG1 PRO 4 128 -21.236 1.475 5.278 0.00 0.00 4AKE +ATOM 1976 HG2 PRO 4 128 -20.225 1.520 3.770 0.00 0.00 4AKE +ATOM 1977 C PRO 4 128 -18.421 5.032 5.417 0.00 0.00 4AKE +ATOM 1978 O PRO 4 128 -18.561 6.067 4.773 0.00 0.00 4AKE +ATOM 1979 N SER 4 129 -18.043 5.049 6.711 0.00 0.00 4AKE +ATOM 1980 HN SER 4 129 -17.956 4.196 7.225 0.00 0.00 4AKE +ATOM 1981 CA SER 4 129 -17.838 6.305 7.435 0.00 0.00 4AKE +ATOM 1982 HA SER 4 129 -18.005 7.146 6.776 0.00 0.00 4AKE +ATOM 1983 CB SER 4 129 -18.798 6.471 8.646 0.00 0.00 4AKE +ATOM 1984 HB1 SER 4 129 -19.842 6.382 8.267 0.00 0.00 4AKE +ATOM 1985 HB2 SER 4 129 -18.669 7.492 9.075 0.00 0.00 4AKE +ATOM 1986 OG SER 4 129 -18.571 5.486 9.662 0.00 0.00 4AKE +ATOM 1987 HG1 SER 4 129 -19.115 5.712 10.430 0.00 0.00 4AKE +ATOM 1988 C SER 4 129 -16.432 6.488 7.950 0.00 0.00 4AKE +ATOM 1989 O SER 4 129 -16.066 7.582 8.364 0.00 0.00 4AKE +ATOM 1990 N GLY 4 130 -15.628 5.410 7.984 0.00 0.00 4AKE +ATOM 1991 HN GLY 4 130 -15.984 4.526 7.684 0.00 0.00 4AKE +ATOM 1992 CA GLY 4 130 -14.277 5.435 8.530 0.00 0.00 4AKE +ATOM 1993 HA1 GLY 4 130 -13.833 6.412 8.385 0.00 0.00 4AKE +ATOM 1994 HA2 GLY 4 130 -13.715 4.657 8.039 0.00 0.00 4AKE +ATOM 1995 C GLY 4 130 -14.226 5.129 10.002 0.00 0.00 4AKE +ATOM 1996 O GLY 4 130 -13.144 5.018 10.569 0.00 0.00 4AKE +ATOM 1997 N ARG 4 131 -15.393 4.947 10.668 0.00 0.00 4AKE +ATOM 1998 HN ARG 4 131 -16.252 5.014 10.168 0.00 0.00 4AKE +ATOM 1999 CA ARG 4 131 -15.440 4.709 12.105 0.00 0.00 4AKE +ATOM 2000 HA ARG 4 131 -14.932 5.543 12.558 0.00 0.00 4AKE +ATOM 2001 CB ARG 4 131 -16.867 4.636 12.705 0.00 0.00 4AKE +ATOM 2002 HB1 ARG 4 131 -16.854 4.032 13.646 0.00 0.00 4AKE +ATOM 2003 HB2 ARG 4 131 -17.537 4.106 11.999 0.00 0.00 4AKE +ATOM 2004 CG ARG 4 131 -17.461 6.002 13.092 0.00 0.00 4AKE +ATOM 2005 HG1 ARG 4 131 -17.572 6.633 12.186 0.00 0.00 4AKE +ATOM 2006 HG2 ARG 4 131 -16.734 6.508 13.768 0.00 0.00 4AKE +ATOM 2007 CD ARG 4 131 -18.787 5.867 13.850 0.00 0.00 4AKE +ATOM 2008 HD1 ARG 4 131 -19.148 6.840 14.248 0.00 0.00 4AKE +ATOM 2009 HD2 ARG 4 131 -18.663 5.166 14.711 0.00 0.00 4AKE +ATOM 2010 NE ARG 4 131 -19.781 5.269 12.905 0.00 0.00 4AKE +ATOM 2011 HE ARG 4 131 -19.918 4.249 12.932 0.00 0.00 4AKE +ATOM 2012 CZ ARG 4 131 -20.570 5.935 12.059 0.00 0.00 4AKE +ATOM 2013 NH1 ARG 4 131 -20.512 7.255 11.941 0.00 0.00 4AKE +ATOM 2014 HH11 ARG 4 131 -19.935 7.728 12.593 0.00 0.00 4AKE +ATOM 2015 HH12 ARG 4 131 -21.185 7.714 11.381 0.00 0.00 4AKE +ATOM 2016 NH2 ARG 4 131 -21.395 5.240 11.289 0.00 0.00 4AKE +ATOM 2017 HH21 ARG 4 131 -21.572 4.287 11.644 0.00 0.00 4AKE +ATOM 2018 HH22 ARG 4 131 -22.137 5.660 10.795 0.00 0.00 4AKE +ATOM 2019 C ARG 4 131 -14.690 3.470 12.548 0.00 0.00 4AKE +ATOM 2020 O ARG 4 131 -14.848 2.379 11.997 0.00 0.00 4AKE +ATOM 2021 N VAL 4 132 -13.828 3.630 13.556 0.00 0.00 4AKE +ATOM 2022 HN VAL 4 132 -13.717 4.529 13.982 0.00 0.00 4AKE +ATOM 2023 CA VAL 4 132 -12.863 2.622 13.926 0.00 0.00 4AKE +ATOM 2024 HA VAL 4 132 -12.984 1.761 13.284 0.00 0.00 4AKE +ATOM 2025 CB VAL 4 132 -11.457 3.151 13.678 0.00 0.00 4AKE +ATOM 2026 HB VAL 4 132 -11.403 3.426 12.594 0.00 0.00 4AKE +ATOM 2027 CG1 VAL 4 132 -11.166 4.427 14.487 0.00 0.00 4AKE +ATOM 2028 HG11 VAL 4 132 -11.330 4.259 15.570 0.00 0.00 4AKE +ATOM 2029 HG12 VAL 4 132 -11.823 5.259 14.160 0.00 0.00 4AKE +ATOM 2030 HG13 VAL 4 132 -10.118 4.753 14.336 0.00 0.00 4AKE +ATOM 2031 CG2 VAL 4 132 -10.421 2.056 13.955 0.00 0.00 4AKE +ATOM 2032 HG21 VAL 4 132 -10.659 1.162 13.340 0.00 0.00 4AKE +ATOM 2033 HG22 VAL 4 132 -10.421 1.764 15.027 0.00 0.00 4AKE +ATOM 2034 HG23 VAL 4 132 -9.413 2.438 13.699 0.00 0.00 4AKE +ATOM 2035 C VAL 4 132 -13.061 2.097 15.340 0.00 0.00 4AKE +ATOM 2036 O VAL 4 132 -13.219 2.838 16.305 0.00 0.00 4AKE +ATOM 2037 N TYR 4 133 -13.049 0.757 15.475 0.00 0.00 4AKE +ATOM 2038 HN TYR 4 133 -12.928 0.188 14.661 0.00 0.00 4AKE +ATOM 2039 CA TYR 4 133 -13.256 0.052 16.722 0.00 0.00 4AKE +ATOM 2040 HA TYR 4 133 -13.256 0.745 17.556 0.00 0.00 4AKE +ATOM 2041 CB TYR 4 133 -14.570 -0.775 16.699 0.00 0.00 4AKE +ATOM 2042 HB1 TYR 4 133 -14.736 -1.268 17.681 0.00 0.00 4AKE +ATOM 2043 HB2 TYR 4 133 -14.532 -1.548 15.904 0.00 0.00 4AKE +ATOM 2044 CG TYR 4 133 -15.761 0.098 16.422 0.00 0.00 4AKE +ATOM 2045 CD1 TYR 4 133 -16.151 0.371 15.099 0.00 0.00 4AKE +ATOM 2046 HD1 TYR 4 133 -15.580 -0.034 14.277 0.00 0.00 4AKE +ATOM 2047 CE1 TYR 4 133 -17.261 1.183 14.835 0.00 0.00 4AKE +ATOM 2048 HE1 TYR 4 133 -17.547 1.393 13.815 0.00 0.00 4AKE +ATOM 2049 CZ TYR 4 133 -18.005 1.713 15.893 0.00 0.00 4AKE +ATOM 2050 OH TYR 4 133 -19.118 2.531 15.618 0.00 0.00 4AKE +ATOM 2051 HH TYR 4 133 -19.298 2.471 14.652 0.00 0.00 4AKE +ATOM 2052 CD2 TYR 4 133 -16.515 0.636 17.478 0.00 0.00 4AKE +ATOM 2053 HD2 TYR 4 133 -16.237 0.429 18.502 0.00 0.00 4AKE +ATOM 2054 CE2 TYR 4 133 -17.640 1.434 17.215 0.00 0.00 4AKE +ATOM 2055 HE2 TYR 4 133 -18.229 1.826 18.032 0.00 0.00 4AKE +ATOM 2056 C TYR 4 133 -12.115 -0.932 16.923 0.00 0.00 4AKE +ATOM 2057 O TYR 4 133 -11.322 -1.206 16.023 0.00 0.00 4AKE +ATOM 2058 N HSD 4 134 -12.017 -1.531 18.122 0.00 0.00 4AKE +ATOM 2059 HN HSD 4 134 -12.656 -1.266 18.856 0.00 0.00 4AKE +ATOM 2060 CA HSD 4 134 -11.031 -2.553 18.415 0.00 0.00 4AKE +ATOM 2061 HA HSD 4 134 -10.670 -2.996 17.500 0.00 0.00 4AKE +ATOM 2062 CB HSD 4 134 -9.855 -1.957 19.220 0.00 0.00 4AKE +ATOM 2063 HB1 HSD 4 134 -10.176 -1.633 20.229 0.00 0.00 4AKE +ATOM 2064 HB2 HSD 4 134 -9.516 -1.040 18.688 0.00 0.00 4AKE +ATOM 2065 ND1 HSD 4 134 -8.525 -3.977 20.135 0.00 0.00 4AKE +ATOM 2066 HD1 HSD 4 134 -9.131 -4.275 20.866 0.00 0.00 4AKE +ATOM 2067 CG HSD 4 134 -8.675 -2.873 19.319 0.00 0.00 4AKE +ATOM 2068 CE1 HSD 4 134 -7.316 -4.512 19.861 0.00 0.00 4AKE +ATOM 2069 HE1 HSD 4 134 -6.885 -5.380 20.361 0.00 0.00 4AKE +ATOM 2070 NE2 HSD 4 134 -6.702 -3.838 18.929 0.00 0.00 4AKE +ATOM 2071 CD2 HSD 4 134 -7.541 -2.803 18.587 0.00 0.00 4AKE +ATOM 2072 HD2 HSD 4 134 -7.272 -2.064 17.846 0.00 0.00 4AKE +ATOM 2073 C HSD 4 134 -11.637 -3.641 19.269 0.00 0.00 4AKE +ATOM 2074 O HSD 4 134 -12.009 -3.364 20.400 0.00 0.00 4AKE +ATOM 2075 N VAL 4 135 -11.689 -4.914 18.803 0.00 0.00 4AKE +ATOM 2076 HN VAL 4 135 -11.300 -5.124 17.905 0.00 0.00 4AKE +ATOM 2077 CA VAL 4 135 -12.398 -6.018 19.480 0.00 0.00 4AKE +ATOM 2078 HA VAL 4 135 -13.451 -5.773 19.447 0.00 0.00 4AKE +ATOM 2079 CB VAL 4 135 -12.232 -7.371 18.773 0.00 0.00 4AKE +ATOM 2080 HB VAL 4 135 -12.782 -8.150 19.363 0.00 0.00 4AKE +ATOM 2081 CG1 VAL 4 135 -12.893 -7.324 17.382 0.00 0.00 4AKE +ATOM 2082 HG11 VAL 4 135 -12.387 -6.598 16.715 0.00 0.00 4AKE +ATOM 2083 HG12 VAL 4 135 -13.967 -7.050 17.477 0.00 0.00 4AKE +ATOM 2084 HG13 VAL 4 135 -12.847 -8.332 16.915 0.00 0.00 4AKE +ATOM 2085 CG2 VAL 4 135 -10.754 -7.800 18.661 0.00 0.00 4AKE +ATOM 2086 HG21 VAL 4 135 -10.290 -7.897 19.663 0.00 0.00 4AKE +ATOM 2087 HG22 VAL 4 135 -10.175 -7.077 18.053 0.00 0.00 4AKE +ATOM 2088 HG23 VAL 4 135 -10.698 -8.795 18.168 0.00 0.00 4AKE +ATOM 2089 C VAL 4 135 -12.091 -6.213 20.967 0.00 0.00 4AKE +ATOM 2090 O VAL 4 135 -12.928 -6.659 21.740 0.00 0.00 4AKE +ATOM 2091 N LYS 4 136 -10.866 -5.875 21.403 0.00 0.00 4AKE +ATOM 2092 HN LYS 4 136 -10.228 -5.586 20.706 0.00 0.00 4AKE +ATOM 2093 CA LYS 4 136 -10.446 -5.957 22.794 0.00 0.00 4AKE +ATOM 2094 HA LYS 4 136 -11.140 -6.579 23.347 0.00 0.00 4AKE +ATOM 2095 CB LYS 4 136 -9.035 -6.609 22.863 0.00 0.00 4AKE +ATOM 2096 HB1 LYS 4 136 -8.640 -6.514 23.902 0.00 0.00 4AKE +ATOM 2097 HB2 LYS 4 136 -8.354 -6.048 22.191 0.00 0.00 4AKE +ATOM 2098 CG LYS 4 136 -9.027 -8.108 22.496 0.00 0.00 4AKE +ATOM 2099 HG1 LYS 4 136 -9.970 -8.343 21.945 0.00 0.00 4AKE +ATOM 2100 HG2 LYS 4 136 -9.078 -8.706 23.436 0.00 0.00 4AKE +ATOM 2101 CD LYS 4 136 -7.828 -8.560 21.623 0.00 0.00 4AKE +ATOM 2102 HD1 LYS 4 136 -7.886 -7.996 20.666 0.00 0.00 4AKE +ATOM 2103 HD2 LYS 4 136 -7.990 -9.639 21.389 0.00 0.00 4AKE +ATOM 2104 CE LYS 4 136 -6.428 -8.387 22.259 0.00 0.00 4AKE +ATOM 2105 HE1 LYS 4 136 -6.340 -9.063 23.138 0.00 0.00 4AKE +ATOM 2106 HE2 LYS 4 136 -6.294 -7.340 22.603 0.00 0.00 4AKE +ATOM 2107 NZ LYS 4 136 -5.314 -8.702 21.311 0.00 0.00 4AKE +ATOM 2108 HZ1 LYS 4 136 -5.310 -8.069 20.487 0.00 0.00 4AKE +ATOM 2109 HZ2 LYS 4 136 -5.369 -9.680 20.969 0.00 0.00 4AKE +ATOM 2110 HZ3 LYS 4 136 -4.380 -8.593 21.764 0.00 0.00 4AKE +ATOM 2111 C LYS 4 136 -10.422 -4.621 23.551 0.00 0.00 4AKE +ATOM 2112 O LYS 4 136 -10.723 -4.584 24.736 0.00 0.00 4AKE +ATOM 2113 N PHE 4 137 -10.005 -3.492 22.932 0.00 0.00 4AKE +ATOM 2114 HN PHE 4 137 -9.884 -3.440 21.955 0.00 0.00 4AKE +ATOM 2115 CA PHE 4 137 -9.634 -2.288 23.680 0.00 0.00 4AKE +ATOM 2116 HA PHE 4 137 -9.593 -2.499 24.741 0.00 0.00 4AKE +ATOM 2117 CB PHE 4 137 -8.252 -1.730 23.228 0.00 0.00 4AKE +ATOM 2118 HB1 PHE 4 137 -7.959 -0.889 23.896 0.00 0.00 4AKE +ATOM 2119 HB2 PHE 4 137 -8.321 -1.342 22.188 0.00 0.00 4AKE +ATOM 2120 CG PHE 4 137 -7.125 -2.736 23.276 0.00 0.00 4AKE +ATOM 2121 CD1 PHE 4 137 -7.060 -3.774 24.227 0.00 0.00 4AKE +ATOM 2122 HD1 PHE 4 137 -7.831 -3.885 24.975 0.00 0.00 4AKE +ATOM 2123 CE1 PHE 4 137 -5.985 -4.674 24.231 0.00 0.00 4AKE +ATOM 2124 HE1 PHE 4 137 -5.944 -5.458 24.974 0.00 0.00 4AKE +ATOM 2125 CZ PHE 4 137 -4.950 -4.533 23.299 0.00 0.00 4AKE +ATOM 2126 HZ PHE 4 137 -4.102 -5.204 23.319 0.00 0.00 4AKE +ATOM 2127 CD2 PHE 4 137 -6.069 -2.601 22.358 0.00 0.00 4AKE +ATOM 2128 HD2 PHE 4 137 -6.087 -1.796 21.638 0.00 0.00 4AKE +ATOM 2129 CE2 PHE 4 137 -4.989 -3.492 22.364 0.00 0.00 4AKE +ATOM 2130 HE2 PHE 4 137 -4.182 -3.371 21.654 0.00 0.00 4AKE +ATOM 2131 C PHE 4 137 -10.643 -1.162 23.529 0.00 0.00 4AKE +ATOM 2132 O PHE 4 137 -10.716 -0.253 24.349 0.00 0.00 4AKE +ATOM 2133 N ASN 4 138 -11.445 -1.184 22.456 0.00 0.00 4AKE +ATOM 2134 HN ASN 4 138 -11.462 -1.968 21.838 0.00 0.00 4AKE +ATOM 2135 CA ASN 4 138 -12.482 -0.198 22.240 0.00 0.00 4AKE +ATOM 2136 HA ASN 4 138 -12.900 0.099 23.193 0.00 0.00 4AKE +ATOM 2137 CB ASN 4 138 -11.892 1.026 21.474 0.00 0.00 4AKE +ATOM 2138 HB1 ASN 4 138 -11.604 0.741 20.441 0.00 0.00 4AKE +ATOM 2139 HB2 ASN 4 138 -10.973 1.361 21.998 0.00 0.00 4AKE +ATOM 2140 CG ASN 4 138 -12.792 2.262 21.369 0.00 0.00 4AKE +ATOM 2141 OD1 ASN 4 138 -12.520 3.145 20.572 0.00 0.00 4AKE +ATOM 2142 ND2 ASN 4 138 -13.849 2.361 22.211 0.00 0.00 4AKE +ATOM 2143 HD21 ASN 4 138 -14.470 3.122 22.038 0.00 0.00 4AKE +ATOM 2144 HD22 ASN 4 138 -14.059 1.641 22.855 0.00 0.00 4AKE +ATOM 2145 C ASN 4 138 -13.565 -0.908 21.441 0.00 0.00 4AKE +ATOM 2146 O ASN 4 138 -13.643 -0.699 20.227 0.00 0.00 4AKE +ATOM 2147 N PRO 4 139 -14.354 -1.814 22.016 0.00 0.00 4AKE +ATOM 2148 CD PRO 4 139 -14.289 -2.293 23.400 0.00 0.00 4AKE +ATOM 2149 HD1 PRO 4 139 -15.142 -1.846 23.959 0.00 0.00 4AKE +ATOM 2150 HD2 PRO 4 139 -13.338 -2.072 23.925 0.00 0.00 4AKE +ATOM 2151 CA PRO 4 139 -15.236 -2.648 21.212 0.00 0.00 4AKE +ATOM 2152 HA PRO 4 139 -14.701 -2.964 20.330 0.00 0.00 4AKE +ATOM 2153 CB PRO 4 139 -15.584 -3.827 22.151 0.00 0.00 4AKE +ATOM 2154 HB1 PRO 4 139 -15.597 -4.795 21.611 0.00 0.00 4AKE +ATOM 2155 HB2 PRO 4 139 -16.578 -3.672 22.630 0.00 0.00 4AKE +ATOM 2156 CG PRO 4 139 -14.500 -3.790 23.231 0.00 0.00 4AKE +ATOM 2157 HG1 PRO 4 139 -14.806 -4.300 24.166 0.00 0.00 4AKE +ATOM 2158 HG2 PRO 4 139 -13.568 -4.256 22.842 0.00 0.00 4AKE +ATOM 2159 C PRO 4 139 -16.470 -1.861 20.804 0.00 0.00 4AKE +ATOM 2160 O PRO 4 139 -16.725 -0.835 21.436 0.00 0.00 4AKE +ATOM 2161 N PRO 4 140 -17.229 -2.272 19.803 0.00 0.00 4AKE +ATOM 2162 CD PRO 4 140 -16.881 -3.345 18.869 0.00 0.00 4AKE +ATOM 2163 HD1 PRO 4 140 -16.508 -4.249 19.397 0.00 0.00 4AKE +ATOM 2164 HD2 PRO 4 140 -16.118 -2.955 18.162 0.00 0.00 4AKE +ATOM 2165 CA PRO 4 140 -18.565 -1.742 19.576 0.00 0.00 4AKE +ATOM 2166 HA PRO 4 140 -18.562 -0.660 19.616 0.00 0.00 4AKE +ATOM 2167 CB PRO 4 140 -18.906 -2.300 18.187 0.00 0.00 4AKE +ATOM 2168 HB1 PRO 4 140 -18.496 -1.617 17.411 0.00 0.00 4AKE +ATOM 2169 HB2 PRO 4 140 -19.998 -2.398 18.011 0.00 0.00 4AKE +ATOM 2170 CG PRO 4 140 -18.180 -3.645 18.131 0.00 0.00 4AKE +ATOM 2171 HG1 PRO 4 140 -18.770 -4.395 18.705 0.00 0.00 4AKE +ATOM 2172 HG2 PRO 4 140 -18.032 -4.000 17.093 0.00 0.00 4AKE +ATOM 2173 C PRO 4 140 -19.551 -2.239 20.622 0.00 0.00 4AKE +ATOM 2174 O PRO 4 140 -19.252 -3.137 21.408 0.00 0.00 4AKE +ATOM 2175 N LYS 4 141 -20.754 -1.656 20.633 0.00 0.00 4AKE +ATOM 2176 HN LYS 4 141 -20.907 -0.881 19.989 0.00 0.00 4AKE +ATOM 2177 CA LYS 4 141 -21.825 -1.935 21.568 0.00 0.00 4AKE +ATOM 2178 HA LYS 4 141 -21.436 -1.868 22.574 0.00 0.00 4AKE +ATOM 2179 CB LYS 4 141 -22.887 -0.857 21.294 0.00 0.00 4AKE +ATOM 2180 HB1 LYS 4 141 -23.314 -0.999 20.275 0.00 0.00 4AKE +ATOM 2181 HB2 LYS 4 141 -22.295 0.082 21.241 0.00 0.00 4AKE +ATOM 2182 CG LYS 4 141 -24.013 -0.710 22.325 0.00 0.00 4AKE +ATOM 2183 HG1 LYS 4 141 -23.572 -0.670 23.346 0.00 0.00 4AKE +ATOM 2184 HG2 LYS 4 141 -24.667 -1.611 22.274 0.00 0.00 4AKE +ATOM 2185 CD LYS 4 141 -24.842 0.560 22.052 0.00 0.00 4AKE +ATOM 2186 HD1 LYS 4 141 -25.717 0.574 22.738 0.00 0.00 4AKE +ATOM 2187 HD2 LYS 4 141 -25.217 0.484 21.004 0.00 0.00 4AKE +ATOM 2188 CE LYS 4 141 -24.021 1.847 22.224 0.00 0.00 4AKE +ATOM 2189 HE1 LYS 4 141 -23.075 1.791 21.663 0.00 0.00 4AKE +ATOM 2190 HE2 LYS 4 141 -23.769 2.020 23.290 0.00 0.00 4AKE +ATOM 2191 NZ LYS 4 141 -24.737 3.019 21.686 0.00 0.00 4AKE +ATOM 2192 HZ1 LYS 4 141 -25.621 3.169 22.205 0.00 0.00 4AKE +ATOM 2193 HZ2 LYS 4 141 -24.923 2.851 20.674 0.00 0.00 4AKE +ATOM 2194 HZ3 LYS 4 141 -24.107 3.844 21.766 0.00 0.00 4AKE +ATOM 2195 C LYS 4 141 -22.459 -3.295 21.382 0.00 0.00 4AKE +ATOM 2196 O LYS 4 141 -22.860 -3.974 22.325 0.00 0.00 4AKE +ATOM 2197 N VAL 4 142 -22.579 -3.693 20.112 0.00 0.00 4AKE +ATOM 2198 HN VAL 4 142 -22.202 -3.106 19.398 0.00 0.00 4AKE +ATOM 2199 CA VAL 4 142 -23.037 -4.992 19.688 0.00 0.00 4AKE +ATOM 2200 HA VAL 4 142 -23.164 -5.649 20.537 0.00 0.00 4AKE +ATOM 2201 CB VAL 4 142 -24.330 -4.884 18.882 0.00 0.00 4AKE +ATOM 2202 HB VAL 4 142 -24.184 -4.130 18.072 0.00 0.00 4AKE +ATOM 2203 CG1 VAL 4 142 -24.719 -6.233 18.246 0.00 0.00 4AKE +ATOM 2204 HG11 VAL 4 142 -24.841 -7.013 19.026 0.00 0.00 4AKE +ATOM 2205 HG12 VAL 4 142 -23.949 -6.571 17.519 0.00 0.00 4AKE +ATOM 2206 HG13 VAL 4 142 -25.679 -6.125 17.698 0.00 0.00 4AKE +ATOM 2207 CG2 VAL 4 142 -25.453 -4.391 19.818 0.00 0.00 4AKE +ATOM 2208 HG21 VAL 4 142 -25.204 -3.397 20.246 0.00 0.00 4AKE +ATOM 2209 HG22 VAL 4 142 -25.594 -5.105 20.658 0.00 0.00 4AKE +ATOM 2210 HG23 VAL 4 142 -26.409 -4.301 19.262 0.00 0.00 4AKE +ATOM 2211 C VAL 4 142 -21.906 -5.528 18.839 0.00 0.00 4AKE +ATOM 2212 O VAL 4 142 -21.406 -4.827 17.961 0.00 0.00 4AKE +ATOM 2213 N GLU 4 143 -21.444 -6.771 19.086 0.00 0.00 4AKE +ATOM 2214 HN GLU 4 143 -21.830 -7.341 19.801 0.00 0.00 4AKE +ATOM 2215 CA GLU 4 143 -20.291 -7.326 18.400 0.00 0.00 4AKE +ATOM 2216 HA GLU 4 143 -19.453 -6.691 18.648 0.00 0.00 4AKE +ATOM 2217 CB GLU 4 143 -19.934 -8.748 18.887 0.00 0.00 4AKE +ATOM 2218 HB1 GLU 4 143 -20.790 -9.437 18.710 0.00 0.00 4AKE +ATOM 2219 HB2 GLU 4 143 -19.751 -8.723 19.985 0.00 0.00 4AKE +ATOM 2220 CG GLU 4 143 -18.672 -9.325 18.190 0.00 0.00 4AKE +ATOM 2221 HG1 GLU 4 143 -17.822 -8.625 18.303 0.00 0.00 4AKE +ATOM 2222 HG2 GLU 4 143 -18.864 -9.495 17.110 0.00 0.00 4AKE +ATOM 2223 CD GLU 4 143 -18.204 -10.666 18.742 0.00 0.00 4AKE +ATOM 2224 OE1 GLU 4 143 -18.939 -11.285 19.547 0.00 0.00 4AKE +ATOM 2225 OE2 GLU 4 143 -17.077 -11.059 18.337 0.00 0.00 4AKE +ATOM 2226 C GLU 4 143 -20.404 -7.340 16.880 0.00 0.00 4AKE +ATOM 2227 O GLU 4 143 -21.379 -7.801 16.288 0.00 0.00 4AKE +ATOM 2228 N GLY 4 144 -19.383 -6.766 16.211 0.00 0.00 4AKE +ATOM 2229 HN GLY 4 144 -18.641 -6.370 16.738 0.00 0.00 4AKE +ATOM 2230 CA GLY 4 144 -19.286 -6.767 14.760 0.00 0.00 4AKE +ATOM 2231 HA1 GLY 4 144 -19.611 -7.729 14.389 0.00 0.00 4AKE +ATOM 2232 HA2 GLY 4 144 -18.262 -6.551 14.502 0.00 0.00 4AKE +ATOM 2233 C GLY 4 144 -20.124 -5.730 14.071 0.00 0.00 4AKE +ATOM 2234 O GLY 4 144 -20.139 -5.684 12.849 0.00 0.00 4AKE +ATOM 2235 N LYS 4 145 -20.828 -4.859 14.814 0.00 0.00 4AKE +ATOM 2236 HN LYS 4 145 -20.806 -4.892 15.813 0.00 0.00 4AKE +ATOM 2237 CA LYS 4 145 -21.711 -3.863 14.236 0.00 0.00 4AKE +ATOM 2238 HA LYS 4 145 -21.723 -3.962 13.162 0.00 0.00 4AKE +ATOM 2239 CB LYS 4 145 -23.156 -4.033 14.770 0.00 0.00 4AKE +ATOM 2240 HB1 LYS 4 145 -23.836 -3.354 14.209 0.00 0.00 4AKE +ATOM 2241 HB2 LYS 4 145 -23.172 -3.729 15.842 0.00 0.00 4AKE +ATOM 2242 CG LYS 4 145 -23.697 -5.472 14.690 0.00 0.00 4AKE +ATOM 2243 HG1 LYS 4 145 -24.684 -5.505 15.201 0.00 0.00 4AKE +ATOM 2244 HG2 LYS 4 145 -23.014 -6.149 15.254 0.00 0.00 4AKE +ATOM 2245 CD LYS 4 145 -23.861 -6.006 13.259 0.00 0.00 4AKE +ATOM 2246 HD1 LYS 4 145 -22.903 -5.890 12.699 0.00 0.00 4AKE +ATOM 2247 HD2 LYS 4 145 -24.629 -5.387 12.743 0.00 0.00 4AKE +ATOM 2248 CE LYS 4 145 -24.241 -7.488 13.249 0.00 0.00 4AKE +ATOM 2249 HE1 LYS 4 145 -25.101 -7.679 13.926 0.00 0.00 4AKE +ATOM 2250 HE2 LYS 4 145 -23.373 -8.109 13.571 0.00 0.00 4AKE +ATOM 2251 NZ LYS 4 145 -24.612 -7.891 11.891 0.00 0.00 4AKE +ATOM 2252 HZ1 LYS 4 145 -23.703 -7.997 11.334 0.00 0.00 4AKE +ATOM 2253 HZ2 LYS 4 145 -25.148 -7.168 11.384 0.00 0.00 4AKE +ATOM 2254 HZ3 LYS 4 145 -25.066 -8.813 11.829 0.00 0.00 4AKE +ATOM 2255 C LYS 4 145 -21.230 -2.455 14.554 0.00 0.00 4AKE +ATOM 2256 O LYS 4 145 -20.573 -2.222 15.561 0.00 0.00 4AKE +ATOM 2257 N ASP 4 146 -21.544 -1.460 13.705 0.00 0.00 4AKE +ATOM 2258 HN ASP 4 146 -21.974 -1.676 12.824 0.00 0.00 4AKE +ATOM 2259 CA ASP 4 146 -21.293 -0.062 14.002 0.00 0.00 4AKE +ATOM 2260 HA ASP 4 146 -20.308 0.022 14.443 0.00 0.00 4AKE +ATOM 2261 CB ASP 4 146 -21.342 0.751 12.673 0.00 0.00 4AKE +ATOM 2262 HB1 ASP 4 146 -22.361 0.689 12.237 0.00 0.00 4AKE +ATOM 2263 HB2 ASP 4 146 -20.640 0.303 11.941 0.00 0.00 4AKE +ATOM 2264 CG ASP 4 146 -20.979 2.206 12.840 0.00 0.00 4AKE +ATOM 2265 OD1 ASP 4 146 -19.799 2.544 13.118 0.00 0.00 4AKE +ATOM 2266 OD2 ASP 4 146 -21.873 3.080 12.714 0.00 0.00 4AKE +ATOM 2267 C ASP 4 146 -22.309 0.457 15.029 0.00 0.00 4AKE +ATOM 2268 O ASP 4 146 -23.506 0.192 14.938 0.00 0.00 4AKE +ATOM 2269 N ASP 4 147 -21.865 1.235 16.035 0.00 0.00 4AKE +ATOM 2270 HN ASP 4 147 -20.885 1.378 16.173 0.00 0.00 4AKE +ATOM 2271 CA ASP 4 147 -22.723 1.795 17.069 0.00 0.00 4AKE +ATOM 2272 HA ASP 4 147 -23.268 0.985 17.538 0.00 0.00 4AKE +ATOM 2273 CB ASP 4 147 -21.862 2.585 18.089 0.00 0.00 4AKE +ATOM 2274 HB1 ASP 4 147 -22.454 3.392 18.574 0.00 0.00 4AKE +ATOM 2275 HB2 ASP 4 147 -20.986 3.045 17.593 0.00 0.00 4AKE +ATOM 2276 CG ASP 4 147 -21.385 1.707 19.219 0.00 0.00 4AKE +ATOM 2277 OD1 ASP 4 147 -21.146 0.495 19.015 0.00 0.00 4AKE +ATOM 2278 OD2 ASP 4 147 -21.353 2.251 20.355 0.00 0.00 4AKE +ATOM 2279 C ASP 4 147 -23.760 2.784 16.554 0.00 0.00 4AKE +ATOM 2280 O ASP 4 147 -24.815 2.984 17.161 0.00 0.00 4AKE +ATOM 2281 N VAL 4 148 -23.429 3.477 15.453 0.00 0.00 4AKE +ATOM 2282 HN VAL 4 148 -22.590 3.232 14.970 0.00 0.00 4AKE +ATOM 2283 CA VAL 4 148 -24.213 4.557 14.896 0.00 0.00 4AKE +ATOM 2284 HA VAL 4 148 -24.799 5.016 15.679 0.00 0.00 4AKE +ATOM 2285 CB VAL 4 148 -23.277 5.614 14.311 0.00 0.00 4AKE +ATOM 2286 HB VAL 4 148 -22.518 5.087 13.697 0.00 0.00 4AKE +ATOM 2287 CG1 VAL 4 148 -24.010 6.638 13.421 0.00 0.00 4AKE +ATOM 2288 HG11 VAL 4 148 -24.873 7.075 13.968 0.00 0.00 4AKE +ATOM 2289 HG12 VAL 4 148 -24.391 6.156 12.495 0.00 0.00 4AKE +ATOM 2290 HG13 VAL 4 148 -23.321 7.458 13.133 0.00 0.00 4AKE +ATOM 2291 CG2 VAL 4 148 -22.542 6.323 15.466 0.00 0.00 4AKE +ATOM 2292 HG21 VAL 4 148 -21.974 5.594 16.084 0.00 0.00 4AKE +ATOM 2293 HG22 VAL 4 148 -23.270 6.845 16.123 0.00 0.00 4AKE +ATOM 2294 HG23 VAL 4 148 -21.826 7.073 15.072 0.00 0.00 4AKE +ATOM 2295 C VAL 4 148 -25.216 4.038 13.879 0.00 0.00 4AKE +ATOM 2296 O VAL 4 148 -26.382 4.424 13.918 0.00 0.00 4AKE +ATOM 2297 N THR 4 149 -24.803 3.172 12.933 0.00 0.00 4AKE +ATOM 2298 HN THR 4 149 -23.837 2.899 12.847 0.00 0.00 4AKE +ATOM 2299 CA THR 4 149 -25.709 2.655 11.902 0.00 0.00 4AKE +ATOM 2300 HA THR 4 149 -26.574 3.297 11.827 0.00 0.00 4AKE +ATOM 2301 CB THR 4 149 -25.091 2.620 10.511 0.00 0.00 4AKE +ATOM 2302 HB THR 4 149 -25.816 2.205 9.769 0.00 0.00 4AKE +ATOM 2303 OG1 THR 4 149 -23.890 1.867 10.465 0.00 0.00 4AKE +ATOM 2304 HG1 THR 4 149 -23.715 1.756 9.505 0.00 0.00 4AKE +ATOM 2305 CG2 THR 4 149 -24.715 4.047 10.091 0.00 0.00 4AKE +ATOM 2306 HG21 THR 4 149 -23.958 4.459 10.784 0.00 0.00 4AKE +ATOM 2307 HG22 THR 4 149 -25.616 4.693 10.093 0.00 0.00 4AKE +ATOM 2308 HG23 THR 4 149 -24.297 4.020 9.060 0.00 0.00 4AKE +ATOM 2309 C THR 4 149 -26.267 1.275 12.190 0.00 0.00 4AKE +ATOM 2310 O THR 4 149 -27.360 0.933 11.743 0.00 0.00 4AKE +ATOM 2311 N GLY 4 150 -25.536 0.419 12.931 0.00 0.00 4AKE +ATOM 2312 HN GLY 4 150 -24.706 0.730 13.397 0.00 0.00 4AKE +ATOM 2313 CA GLY 4 150 -25.886 -0.989 13.110 0.00 0.00 4AKE +ATOM 2314 HA1 GLY 4 150 -26.961 -1.099 13.109 0.00 0.00 4AKE +ATOM 2315 HA2 GLY 4 150 -25.435 -1.315 14.035 0.00 0.00 4AKE +ATOM 2316 C GLY 4 150 -25.340 -1.881 12.022 0.00 0.00 4AKE +ATOM 2317 O GLY 4 150 -25.573 -3.090 12.025 0.00 0.00 4AKE +ATOM 2318 N GLU 4 151 -24.596 -1.307 11.060 0.00 0.00 4AKE +ATOM 2319 HN GLU 4 151 -24.436 -0.320 11.075 0.00 0.00 4AKE +ATOM 2320 CA GLU 4 151 -24.055 -2.013 9.914 0.00 0.00 4AKE +ATOM 2321 HA GLU 4 151 -24.815 -2.682 9.539 0.00 0.00 4AKE +ATOM 2322 CB GLU 4 151 -23.664 -1.028 8.790 0.00 0.00 4AKE +ATOM 2323 HB1 GLU 4 151 -23.081 -1.534 7.989 0.00 0.00 4AKE +ATOM 2324 HB2 GLU 4 151 -23.000 -0.254 9.235 0.00 0.00 4AKE +ATOM 2325 CG GLU 4 151 -24.866 -0.329 8.112 0.00 0.00 4AKE +ATOM 2326 HG1 GLU 4 151 -25.525 0.135 8.873 0.00 0.00 4AKE +ATOM 2327 HG2 GLU 4 151 -25.460 -1.053 7.522 0.00 0.00 4AKE +ATOM 2328 CD GLU 4 151 -24.398 0.773 7.163 0.00 0.00 4AKE +ATOM 2329 OE1 GLU 4 151 -23.869 0.439 6.074 0.00 0.00 4AKE +ATOM 2330 OE2 GLU 4 151 -24.573 1.966 7.533 0.00 0.00 4AKE +ATOM 2331 C GLU 4 151 -22.834 -2.854 10.251 0.00 0.00 4AKE +ATOM 2332 O GLU 4 151 -22.154 -2.654 11.255 0.00 0.00 4AKE +ATOM 2333 N GLU 4 152 -22.534 -3.847 9.399 0.00 0.00 4AKE +ATOM 2334 HN GLU 4 152 -23.066 -3.953 8.567 0.00 0.00 4AKE +ATOM 2335 CA GLU 4 152 -21.487 -4.828 9.611 0.00 0.00 4AKE +ATOM 2336 HA GLU 4 152 -21.619 -5.234 10.607 0.00 0.00 4AKE +ATOM 2337 CB GLU 4 152 -21.656 -5.971 8.576 0.00 0.00 4AKE +ATOM 2338 HB1 GLU 4 152 -21.104 -5.718 7.645 0.00 0.00 4AKE +ATOM 2339 HB2 GLU 4 152 -22.733 -6.031 8.292 0.00 0.00 4AKE +ATOM 2340 CG GLU 4 152 -21.228 -7.371 9.079 0.00 0.00 4AKE +ATOM 2341 HG1 GLU 4 152 -20.269 -7.322 9.634 0.00 0.00 4AKE +ATOM 2342 HG2 GLU 4 152 -21.115 -8.065 8.221 0.00 0.00 4AKE +ATOM 2343 CD GLU 4 152 -22.294 -7.952 9.977 0.00 0.00 4AKE +ATOM 2344 OE1 GLU 4 152 -23.455 -8.134 9.523 0.00 0.00 4AKE +ATOM 2345 OE2 GLU 4 152 -22.046 -8.181 11.185 0.00 0.00 4AKE +ATOM 2346 C GLU 4 152 -20.067 -4.253 9.525 0.00 0.00 4AKE +ATOM 2347 O GLU 4 152 -19.671 -3.612 8.548 0.00 0.00 4AKE +ATOM 2348 N LEU 4 153 -19.235 -4.463 10.561 0.00 0.00 4AKE +ATOM 2349 HN LEU 4 153 -19.558 -4.983 11.361 0.00 0.00 4AKE +ATOM 2350 CA LEU 4 153 -17.871 -3.972 10.577 0.00 0.00 4AKE +ATOM 2351 HA LEU 4 153 -17.855 -2.996 10.110 0.00 0.00 4AKE +ATOM 2352 CB LEU 4 153 -17.269 -3.861 11.997 0.00 0.00 4AKE +ATOM 2353 HB1 LEU 4 153 -16.235 -3.461 11.921 0.00 0.00 4AKE +ATOM 2354 HB2 LEU 4 153 -17.223 -4.884 12.436 0.00 0.00 4AKE +ATOM 2355 CG LEU 4 153 -18.036 -2.964 12.975 0.00 0.00 4AKE +ATOM 2356 HG LEU 4 153 -19.098 -3.308 13.000 0.00 0.00 4AKE +ATOM 2357 CD1 LEU 4 153 -17.456 -3.124 14.387 0.00 0.00 4AKE +ATOM 2358 HD11 LEU 4 153 -16.410 -2.764 14.428 0.00 0.00 4AKE +ATOM 2359 HD12 LEU 4 153 -17.493 -4.188 14.699 0.00 0.00 4AKE +ATOM 2360 HD13 LEU 4 153 -18.062 -2.532 15.109 0.00 0.00 4AKE +ATOM 2361 CD2 LEU 4 153 -18.039 -1.490 12.561 0.00 0.00 4AKE +ATOM 2362 HD21 LEU 4 153 -18.600 -1.348 11.613 0.00 0.00 4AKE +ATOM 2363 HD22 LEU 4 153 -17.007 -1.106 12.442 0.00 0.00 4AKE +ATOM 2364 HD23 LEU 4 153 -18.548 -0.891 13.348 0.00 0.00 4AKE +ATOM 2365 C LEU 4 153 -16.931 -4.876 9.805 0.00 0.00 4AKE +ATOM 2366 O LEU 4 153 -17.011 -6.101 9.838 0.00 0.00 4AKE +ATOM 2367 N THR 4 154 -15.953 -4.282 9.109 0.00 0.00 4AKE +ATOM 2368 HN THR 4 154 -15.838 -3.286 9.175 0.00 0.00 4AKE +ATOM 2369 CA THR 4 154 -15.032 -5.041 8.274 0.00 0.00 4AKE +ATOM 2370 HA THR 4 154 -15.248 -6.098 8.350 0.00 0.00 4AKE +ATOM 2371 CB THR 4 154 -15.122 -4.691 6.791 0.00 0.00 4AKE +ATOM 2372 HB THR 4 154 -14.351 -5.245 6.203 0.00 0.00 4AKE +ATOM 2373 OG1 THR 4 154 -14.990 -3.295 6.556 0.00 0.00 4AKE +ATOM 2374 HG1 THR 4 154 -15.756 -2.934 7.020 0.00 0.00 4AKE +ATOM 2375 CG2 THR 4 154 -16.510 -5.096 6.281 0.00 0.00 4AKE +ATOM 2376 HG21 THR 4 154 -17.314 -4.516 6.785 0.00 0.00 4AKE +ATOM 2377 HG22 THR 4 154 -16.701 -6.172 6.491 0.00 0.00 4AKE +ATOM 2378 HG23 THR 4 154 -16.595 -4.934 5.187 0.00 0.00 4AKE +ATOM 2379 C THR 4 154 -13.613 -4.895 8.755 0.00 0.00 4AKE +ATOM 2380 O THR 4 154 -13.275 -4.066 9.600 0.00 0.00 4AKE +ATOM 2381 N THR 4 155 -12.713 -5.739 8.236 0.00 0.00 4AKE +ATOM 2382 HN THR 4 155 -12.967 -6.472 7.607 0.00 0.00 4AKE +ATOM 2383 CA THR 4 155 -11.284 -5.634 8.455 0.00 0.00 4AKE +ATOM 2384 HA THR 4 155 -11.085 -5.078 9.360 0.00 0.00 4AKE +ATOM 2385 CB THR 4 155 -10.603 -6.994 8.572 0.00 0.00 4AKE +ATOM 2386 HB THR 4 155 -9.497 -6.890 8.680 0.00 0.00 4AKE +ATOM 2387 OG1 THR 4 155 -10.920 -7.834 7.469 0.00 0.00 4AKE +ATOM 2388 HG1 THR 4 155 -10.213 -7.733 6.820 0.00 0.00 4AKE +ATOM 2389 CG2 THR 4 155 -11.161 -7.702 9.815 0.00 0.00 4AKE +ATOM 2390 HG21 THR 4 155 -12.260 -7.841 9.731 0.00 0.00 4AKE +ATOM 2391 HG22 THR 4 155 -10.936 -7.115 10.726 0.00 0.00 4AKE +ATOM 2392 HG23 THR 4 155 -10.702 -8.709 9.919 0.00 0.00 4AKE +ATOM 2393 C THR 4 155 -10.683 -4.864 7.302 0.00 0.00 4AKE +ATOM 2394 O THR 4 155 -11.164 -4.884 6.168 0.00 0.00 4AKE +ATOM 2395 N ARG 4 156 -9.591 -4.125 7.532 0.00 0.00 4AKE +ATOM 2396 HN ARG 4 156 -9.158 -4.067 8.429 0.00 0.00 4AKE +ATOM 2397 CA ARG 4 156 -8.884 -3.527 6.425 0.00 0.00 4AKE +ATOM 2398 HA ARG 4 156 -9.578 -3.240 5.649 0.00 0.00 4AKE +ATOM 2399 CB ARG 4 156 -8.131 -2.264 6.872 0.00 0.00 4AKE +ATOM 2400 HB1 ARG 4 156 -7.284 -2.074 6.184 0.00 0.00 4AKE +ATOM 2401 HB2 ARG 4 156 -7.691 -2.462 7.874 0.00 0.00 4AKE +ATOM 2402 CG ARG 4 156 -8.997 -0.996 6.935 0.00 0.00 4AKE +ATOM 2403 HG1 ARG 4 156 -9.945 -1.235 7.471 0.00 0.00 4AKE +ATOM 2404 HG2 ARG 4 156 -9.256 -0.668 5.908 0.00 0.00 4AKE +ATOM 2405 CD ARG 4 156 -8.325 0.155 7.686 0.00 0.00 4AKE +ATOM 2406 HD1 ARG 4 156 -8.209 -0.115 8.763 0.00 0.00 4AKE +ATOM 2407 HD2 ARG 4 156 -8.948 1.077 7.593 0.00 0.00 4AKE +ATOM 2408 NE ARG 4 156 -6.971 0.394 7.082 0.00 0.00 4AKE +ATOM 2409 HE ARG 4 156 -6.498 -0.334 6.542 0.00 0.00 4AKE +ATOM 2410 CZ ARG 4 156 -6.138 1.302 7.587 0.00 0.00 4AKE +ATOM 2411 NH1 ARG 4 156 -6.571 2.241 8.424 0.00 0.00 4AKE +ATOM 2412 HH11 ARG 4 156 -7.553 2.286 8.561 0.00 0.00 4AKE +ATOM 2413 HH12 ARG 4 156 -5.991 3.003 8.645 0.00 0.00 4AKE +ATOM 2414 NH2 ARG 4 156 -4.878 1.349 7.181 0.00 0.00 4AKE +ATOM 2415 HH21 ARG 4 156 -4.173 1.831 7.653 0.00 0.00 4AKE +ATOM 2416 HH22 ARG 4 156 -4.549 0.632 6.505 0.00 0.00 4AKE +ATOM 2417 C ARG 4 156 -7.904 -4.513 5.811 0.00 0.00 4AKE +ATOM 2418 O ARG 4 156 -7.258 -5.281 6.515 0.00 0.00 4AKE +ATOM 2419 N LYS 4 157 -7.777 -4.470 4.464 0.00 0.00 4AKE +ATOM 2420 HN LYS 4 157 -8.383 -3.912 3.931 0.00 0.00 4AKE +ATOM 2421 CA LYS 4 157 -6.828 -5.198 3.629 0.00 0.00 4AKE +ATOM 2422 HA LYS 4 157 -7.134 -6.233 3.572 0.00 0.00 4AKE +ATOM 2423 CB LYS 4 157 -6.722 -4.574 2.199 0.00 0.00 4AKE +ATOM 2424 HB1 LYS 4 157 -5.934 -5.144 1.642 0.00 0.00 4AKE +ATOM 2425 HB2 LYS 4 157 -6.326 -3.537 2.257 0.00 0.00 4AKE +ATOM 2426 CG LYS 4 157 -7.963 -4.606 1.280 0.00 0.00 4AKE +ATOM 2427 HG1 LYS 4 157 -8.280 -5.666 1.147 0.00 0.00 4AKE +ATOM 2428 HG2 LYS 4 157 -7.609 -4.253 0.278 0.00 0.00 4AKE +ATOM 2429 CD LYS 4 157 -9.172 -3.751 1.696 0.00 0.00 4AKE +ATOM 2430 HD1 LYS 4 157 -9.629 -4.221 2.596 0.00 0.00 4AKE +ATOM 2431 HD2 LYS 4 157 -9.921 -3.825 0.872 0.00 0.00 4AKE +ATOM 2432 CE LYS 4 157 -8.834 -2.282 1.945 0.00 0.00 4AKE +ATOM 2433 HE1 LYS 4 157 -8.499 -1.785 1.008 0.00 0.00 4AKE +ATOM 2434 HE2 LYS 4 157 -8.046 -2.158 2.720 0.00 0.00 4AKE +ATOM 2435 NZ LYS 4 157 -10.062 -1.620 2.426 0.00 0.00 4AKE +ATOM 2436 HZ1 LYS 4 157 -10.320 -2.014 3.355 0.00 0.00 4AKE +ATOM 2437 HZ2 LYS 4 157 -10.823 -1.830 1.748 0.00 0.00 4AKE +ATOM 2438 HZ3 LYS 4 157 -9.910 -0.597 2.486 0.00 0.00 4AKE +ATOM 2439 C LYS 4 157 -5.425 -5.177 4.207 0.00 0.00 4AKE +ATOM 2440 O LYS 4 157 -4.803 -6.206 4.429 0.00 0.00 4AKE +ATOM 2441 N ASP 4 158 -4.952 -3.959 4.514 0.00 0.00 4AKE +ATOM 2442 HN ASP 4 158 -5.493 -3.138 4.372 0.00 0.00 4AKE +ATOM 2443 CA ASP 4 158 -3.617 -3.653 4.922 0.00 0.00 4AKE +ATOM 2444 HA ASP 4 158 -2.948 -4.306 4.373 0.00 0.00 4AKE +ATOM 2445 CB ASP 4 158 -3.363 -2.182 4.444 0.00 0.00 4AKE +ATOM 2446 HB1 ASP 4 158 -3.557 -2.153 3.349 0.00 0.00 4AKE +ATOM 2447 HB2 ASP 4 158 -2.290 -1.939 4.566 0.00 0.00 4AKE +ATOM 2448 CG ASP 4 158 -4.201 -1.075 5.072 0.00 0.00 4AKE +ATOM 2449 OD1 ASP 4 158 -5.456 -1.152 5.193 0.00 0.00 4AKE +ATOM 2450 OD2 ASP 4 158 -3.599 -0.037 5.456 0.00 0.00 4AKE +ATOM 2451 C ASP 4 158 -3.322 -3.906 6.410 0.00 0.00 4AKE +ATOM 2452 O ASP 4 158 -2.233 -3.609 6.902 0.00 0.00 4AKE +ATOM 2453 N ASP 4 159 -4.266 -4.462 7.194 0.00 0.00 4AKE +ATOM 2454 HN ASP 4 159 -5.129 -4.772 6.798 0.00 0.00 4AKE +ATOM 2455 CA ASP 4 159 -4.100 -4.631 8.630 0.00 0.00 4AKE +ATOM 2456 HA ASP 4 159 -3.267 -4.036 8.976 0.00 0.00 4AKE +ATOM 2457 CB ASP 4 159 -5.371 -4.131 9.374 0.00 0.00 4AKE +ATOM 2458 HB1 ASP 4 159 -5.368 -4.484 10.429 0.00 0.00 4AKE +ATOM 2459 HB2 ASP 4 159 -6.278 -4.529 8.879 0.00 0.00 4AKE +ATOM 2460 CG ASP 4 159 -5.431 -2.622 9.408 0.00 0.00 4AKE +ATOM 2461 OD1 ASP 4 159 -4.436 -1.931 9.050 0.00 0.00 4AKE +ATOM 2462 OD2 ASP 4 159 -6.451 -2.052 9.881 0.00 0.00 4AKE +ATOM 2463 C ASP 4 159 -3.705 -6.059 9.027 0.00 0.00 4AKE +ATOM 2464 O ASP 4 159 -4.465 -6.818 9.623 0.00 0.00 4AKE +ATOM 2465 N GLN 4 160 -2.442 -6.443 8.745 0.00 0.00 4AKE +ATOM 2466 HN GLN 4 160 -1.867 -5.864 8.173 0.00 0.00 4AKE +ATOM 2467 CA GLN 4 160 -1.830 -7.641 9.301 0.00 0.00 4AKE +ATOM 2468 HA GLN 4 160 -2.333 -7.889 10.226 0.00 0.00 4AKE +ATOM 2469 CB GLN 4 160 -1.890 -8.883 8.364 0.00 0.00 4AKE +ATOM 2470 HB1 GLN 4 160 -2.946 -9.224 8.303 0.00 0.00 4AKE +ATOM 2471 HB2 GLN 4 160 -1.328 -9.714 8.849 0.00 0.00 4AKE +ATOM 2472 CG GLN 4 160 -1.309 -8.704 6.935 0.00 0.00 4AKE +ATOM 2473 HG1 GLN 4 160 -1.127 -9.701 6.481 0.00 0.00 4AKE +ATOM 2474 HG2 GLN 4 160 -0.334 -8.174 6.976 0.00 0.00 4AKE +ATOM 2475 CD GLN 4 160 -2.194 -7.927 5.946 0.00 0.00 4AKE +ATOM 2476 OE1 GLN 4 160 -1.684 -7.205 5.105 0.00 0.00 4AKE +ATOM 2477 NE2 GLN 4 160 -3.532 -8.077 6.045 0.00 0.00 4AKE +ATOM 2478 HE21 GLN 4 160 -4.069 -7.528 5.390 0.00 0.00 4AKE +ATOM 2479 HE22 GLN 4 160 -3.934 -8.535 6.821 0.00 0.00 4AKE +ATOM 2480 C GLN 4 160 -0.384 -7.353 9.675 0.00 0.00 4AKE +ATOM 2481 O GLN 4 160 0.244 -6.476 9.091 0.00 0.00 4AKE +ATOM 2482 N GLU 4 161 0.166 -8.101 10.666 0.00 0.00 4AKE +ATOM 2483 HN GLU 4 161 -0.376 -8.824 11.083 0.00 0.00 4AKE +ATOM 2484 CA GLU 4 161 1.489 -7.968 11.285 0.00 0.00 4AKE +ATOM 2485 HA GLU 4 161 1.392 -7.250 12.085 0.00 0.00 4AKE +ATOM 2486 CB GLU 4 161 1.881 -9.328 11.919 0.00 0.00 4AKE +ATOM 2487 HB1 GLU 4 161 1.821 -10.141 11.163 0.00 0.00 4AKE +ATOM 2488 HB2 GLU 4 161 1.126 -9.563 12.705 0.00 0.00 4AKE +ATOM 2489 CG GLU 4 161 3.286 -9.390 12.578 0.00 0.00 4AKE +ATOM 2490 HG1 GLU 4 161 3.441 -8.515 13.238 0.00 0.00 4AKE +ATOM 2491 HG2 GLU 4 161 4.078 -9.404 11.799 0.00 0.00 4AKE +ATOM 2492 CD GLU 4 161 3.480 -10.634 13.452 0.00 0.00 4AKE +ATOM 2493 OE1 GLU 4 161 2.462 -11.245 13.840 0.00 0.00 4AKE +ATOM 2494 OE2 GLU 4 161 4.655 -10.932 13.801 0.00 0.00 4AKE +ATOM 2495 C GLU 4 161 2.611 -7.437 10.401 0.00 0.00 4AKE +ATOM 2496 O GLU 4 161 3.136 -6.344 10.617 0.00 0.00 4AKE +ATOM 2497 N GLU 4 162 2.963 -8.176 9.343 0.00 0.00 4AKE +ATOM 2498 HN GLU 4 162 2.599 -9.097 9.251 0.00 0.00 4AKE +ATOM 2499 CA GLU 4 162 3.995 -7.826 8.391 0.00 0.00 4AKE +ATOM 2500 HA GLU 4 162 4.910 -7.678 8.946 0.00 0.00 4AKE +ATOM 2501 CB GLU 4 162 4.160 -9.015 7.417 0.00 0.00 4AKE +ATOM 2502 HB1 GLU 4 162 4.870 -8.742 6.604 0.00 0.00 4AKE +ATOM 2503 HB2 GLU 4 162 3.184 -9.276 6.956 0.00 0.00 4AKE +ATOM 2504 CG GLU 4 162 4.751 -10.240 8.157 0.00 0.00 4AKE +ATOM 2505 HG1 GLU 4 162 4.926 -11.082 7.457 0.00 0.00 4AKE +ATOM 2506 HG2 GLU 4 162 4.092 -10.592 8.974 0.00 0.00 4AKE +ATOM 2507 CD GLU 4 162 6.095 -9.832 8.758 0.00 0.00 4AKE +ATOM 2508 OE1 GLU 4 162 7.010 -9.568 7.938 0.00 0.00 4AKE +ATOM 2509 OE2 GLU 4 162 6.178 -9.651 10.006 0.00 0.00 4AKE +ATOM 2510 C GLU 4 162 3.786 -6.521 7.645 0.00 0.00 4AKE +ATOM 2511 O GLU 4 162 4.681 -5.689 7.524 0.00 0.00 4AKE +ATOM 2512 N THR 4 163 2.572 -6.265 7.148 0.00 0.00 4AKE +ATOM 2513 HN THR 4 163 1.842 -6.940 7.215 0.00 0.00 4AKE +ATOM 2514 CA THR 4 163 2.206 -5.023 6.472 0.00 0.00 4AKE +ATOM 2515 HA THR 4 163 2.926 -4.844 5.689 0.00 0.00 4AKE +ATOM 2516 CB THR 4 163 0.840 -5.140 5.826 0.00 0.00 4AKE +ATOM 2517 HB THR 4 163 0.033 -5.138 6.597 0.00 0.00 4AKE +ATOM 2518 OG1 THR 4 163 0.808 -6.368 5.115 0.00 0.00 4AKE +ATOM 2519 HG1 THR 4 163 -0.134 -6.518 4.873 0.00 0.00 4AKE +ATOM 2520 CG2 THR 4 163 0.602 -4.035 4.793 0.00 0.00 4AKE +ATOM 2521 HG21 THR 4 163 1.324 -4.127 3.952 0.00 0.00 4AKE +ATOM 2522 HG22 THR 4 163 0.696 -3.026 5.236 0.00 0.00 4AKE +ATOM 2523 HG23 THR 4 163 -0.417 -4.134 4.356 0.00 0.00 4AKE +ATOM 2524 C THR 4 163 2.260 -3.833 7.413 0.00 0.00 4AKE +ATOM 2525 O THR 4 163 2.730 -2.753 7.059 0.00 0.00 4AKE +ATOM 2526 N VAL 4 164 1.857 -4.016 8.687 0.00 0.00 4AKE +ATOM 2527 HN VAL 4 164 1.473 -4.909 8.947 0.00 0.00 4AKE +ATOM 2528 CA VAL 4 164 2.010 -3.039 9.761 0.00 0.00 4AKE +ATOM 2529 HA VAL 4 164 1.555 -2.116 9.434 0.00 0.00 4AKE +ATOM 2530 CB VAL 4 164 1.329 -3.506 11.043 0.00 0.00 4AKE +ATOM 2531 HB VAL 4 164 1.767 -4.479 11.368 0.00 0.00 4AKE +ATOM 2532 CG1 VAL 4 164 1.485 -2.484 12.186 0.00 0.00 4AKE +ATOM 2533 HG11 VAL 4 164 1.091 -1.493 11.886 0.00 0.00 4AKE +ATOM 2534 HG12 VAL 4 164 2.546 -2.360 12.493 0.00 0.00 4AKE +ATOM 2535 HG13 VAL 4 164 0.921 -2.831 13.080 0.00 0.00 4AKE +ATOM 2536 CG2 VAL 4 164 -0.164 -3.704 10.759 0.00 0.00 4AKE +ATOM 2537 HG21 VAL 4 164 -0.349 -4.404 9.924 0.00 0.00 4AKE +ATOM 2538 HG22 VAL 4 164 -0.624 -2.736 10.492 0.00 0.00 4AKE +ATOM 2539 HG23 VAL 4 164 -0.666 -4.115 11.662 0.00 0.00 4AKE +ATOM 2540 C VAL 4 164 3.464 -2.710 10.068 0.00 0.00 4AKE +ATOM 2541 O VAL 4 164 3.823 -1.551 10.248 0.00 0.00 4AKE +ATOM 2542 N ARG 4 165 4.343 -3.725 10.108 0.00 0.00 4AKE +ATOM 2543 HN ARG 4 165 4.018 -4.669 10.011 0.00 0.00 4AKE +ATOM 2544 CA ARG 4 165 5.774 -3.558 10.294 0.00 0.00 4AKE +ATOM 2545 HA ARG 4 165 5.937 -2.996 11.204 0.00 0.00 4AKE +ATOM 2546 CB ARG 4 165 6.433 -4.942 10.443 0.00 0.00 4AKE +ATOM 2547 HB1 ARG 4 165 7.540 -4.871 10.341 0.00 0.00 4AKE +ATOM 2548 HB2 ARG 4 165 6.062 -5.620 9.642 0.00 0.00 4AKE +ATOM 2549 CG ARG 4 165 6.109 -5.529 11.823 0.00 0.00 4AKE +ATOM 2550 HG1 ARG 4 165 5.028 -5.372 12.045 0.00 0.00 4AKE +ATOM 2551 HG2 ARG 4 165 6.698 -4.955 12.575 0.00 0.00 4AKE +ATOM 2552 CD ARG 4 165 6.401 -7.018 11.949 0.00 0.00 4AKE +ATOM 2553 HD1 ARG 4 165 7.443 -7.269 11.647 0.00 0.00 4AKE +ATOM 2554 HD2 ARG 4 165 5.682 -7.619 11.341 0.00 0.00 4AKE +ATOM 2555 NE ARG 4 165 6.209 -7.294 13.402 0.00 0.00 4AKE +ATOM 2556 HE ARG 4 165 5.792 -6.612 13.983 0.00 0.00 4AKE +ATOM 2557 CZ ARG 4 165 6.382 -8.510 13.919 0.00 0.00 4AKE +ATOM 2558 NH1 ARG 4 165 6.750 -9.541 13.175 0.00 0.00 4AKE +ATOM 2559 HH11 ARG 4 165 6.778 -9.424 12.179 0.00 0.00 4AKE +ATOM 2560 HH12 ARG 4 165 6.159 -10.345 13.397 0.00 0.00 4AKE +ATOM 2561 NH2 ARG 4 165 6.036 -8.742 15.183 0.00 0.00 4AKE +ATOM 2562 HH21 ARG 4 165 5.863 -9.713 15.355 0.00 0.00 4AKE +ATOM 2563 HH22 ARG 4 165 5.527 -8.061 15.682 0.00 0.00 4AKE +ATOM 2564 C ARG 4 165 6.431 -2.751 9.193 0.00 0.00 4AKE +ATOM 2565 O ARG 4 165 7.201 -1.834 9.466 0.00 0.00 4AKE +ATOM 2566 N LYS 4 166 6.078 -3.012 7.922 0.00 0.00 4AKE +ATOM 2567 HN LYS 4 166 5.491 -3.799 7.724 0.00 0.00 4AKE +ATOM 2568 CA LYS 4 166 6.470 -2.179 6.794 0.00 0.00 4AKE +ATOM 2569 HA LYS 4 166 7.551 -2.156 6.761 0.00 0.00 4AKE +ATOM 2570 CB LYS 4 166 5.948 -2.796 5.470 0.00 0.00 4AKE +ATOM 2571 HB1 LYS 4 166 6.225 -2.137 4.615 0.00 0.00 4AKE +ATOM 2572 HB2 LYS 4 166 4.838 -2.849 5.507 0.00 0.00 4AKE +ATOM 2573 CG LYS 4 166 6.523 -4.204 5.228 0.00 0.00 4AKE +ATOM 2574 HG1 LYS 4 166 6.384 -4.816 6.147 0.00 0.00 4AKE +ATOM 2575 HG2 LYS 4 166 7.620 -4.128 5.062 0.00 0.00 4AKE +ATOM 2576 CD LYS 4 166 5.858 -4.959 4.068 0.00 0.00 4AKE +ATOM 2577 HD1 LYS 4 166 6.137 -4.455 3.116 0.00 0.00 4AKE +ATOM 2578 HD2 LYS 4 166 4.752 -4.871 4.180 0.00 0.00 4AKE +ATOM 2579 CE LYS 4 166 6.255 -6.438 4.066 0.00 0.00 4AKE +ATOM 2580 HE1 LYS 4 166 5.904 -6.939 4.996 0.00 0.00 4AKE +ATOM 2581 HE2 LYS 4 166 7.361 -6.541 3.999 0.00 0.00 4AKE +ATOM 2582 NZ LYS 4 166 5.649 -7.128 2.909 0.00 0.00 4AKE +ATOM 2583 HZ1 LYS 4 166 5.967 -6.668 2.035 0.00 0.00 4AKE +ATOM 2584 HZ2 LYS 4 166 4.612 -7.059 2.971 0.00 0.00 4AKE +ATOM 2585 HZ3 LYS 4 166 5.936 -8.129 2.913 0.00 0.00 4AKE +ATOM 2586 C LYS 4 166 6.024 -0.722 6.961 0.00 0.00 4AKE +ATOM 2587 O LYS 4 166 6.819 0.202 6.818 0.00 0.00 4AKE +ATOM 2588 N ARG 4 167 4.758 -0.489 7.373 0.00 0.00 4AKE +ATOM 2589 HN ARG 4 167 4.126 -1.256 7.460 0.00 0.00 4AKE +ATOM 2590 CA ARG 4 167 4.258 0.843 7.685 0.00 0.00 4AKE +ATOM 2591 HA ARG 4 167 4.378 1.441 6.790 0.00 0.00 4AKE +ATOM 2592 CB ARG 4 167 2.763 0.826 8.098 0.00 0.00 4AKE +ATOM 2593 HB1 ARG 4 167 2.483 1.858 8.406 0.00 0.00 4AKE +ATOM 2594 HB2 ARG 4 167 2.627 0.160 8.977 0.00 0.00 4AKE +ATOM 2595 CG ARG 4 167 1.821 0.406 6.962 0.00 0.00 4AKE +ATOM 2596 HG1 ARG 4 167 1.695 -0.695 6.945 0.00 0.00 4AKE +ATOM 2597 HG2 ARG 4 167 2.306 0.690 5.999 0.00 0.00 4AKE +ATOM 2598 CD ARG 4 167 0.461 1.092 7.008 0.00 0.00 4AKE +ATOM 2599 HD1 ARG 4 167 -0.084 0.960 6.043 0.00 0.00 4AKE +ATOM 2600 HD2 ARG 4 167 0.604 2.184 7.169 0.00 0.00 4AKE +ATOM 2601 NE ARG 4 167 -0.318 0.519 8.165 0.00 0.00 4AKE +ATOM 2602 HE ARG 4 167 -0.006 0.662 9.091 0.00 0.00 4AKE +ATOM 2603 CZ ARG 4 167 -1.208 -0.471 8.000 0.00 0.00 4AKE +ATOM 2604 NH1 ARG 4 167 -1.311 -1.113 6.859 0.00 0.00 4AKE +ATOM 2605 HH11 ARG 4 167 -0.778 -0.865 6.064 0.00 0.00 4AKE +ATOM 2606 HH12 ARG 4 167 -1.860 -1.960 6.816 0.00 0.00 4AKE +ATOM 2607 NH2 ARG 4 167 -2.010 -0.811 9.004 0.00 0.00 4AKE +ATOM 2608 HH21 ARG 4 167 -2.795 -1.436 8.779 0.00 0.00 4AKE +ATOM 2609 HH22 ARG 4 167 -1.608 -0.944 9.891 0.00 0.00 4AKE +ATOM 2610 C ARG 4 167 4.982 1.597 8.798 0.00 0.00 4AKE +ATOM 2611 O ARG 4 167 5.054 2.827 8.767 0.00 0.00 4AKE +ATOM 2612 N LEU 4 168 5.486 0.900 9.832 0.00 0.00 4AKE +ATOM 2613 HN LEU 4 168 5.365 -0.092 9.875 0.00 0.00 4AKE +ATOM 2614 CA LEU 4 168 6.280 1.509 10.888 0.00 0.00 4AKE +ATOM 2615 HA LEU 4 168 5.793 2.426 11.177 0.00 0.00 4AKE +ATOM 2616 CB LEU 4 168 6.392 0.599 12.139 0.00 0.00 4AKE +ATOM 2617 HB1 LEU 4 168 7.420 0.650 12.569 0.00 0.00 4AKE +ATOM 2618 HB2 LEU 4 168 6.213 -0.456 11.840 0.00 0.00 4AKE +ATOM 2619 CG LEU 4 168 5.434 0.971 13.294 0.00 0.00 4AKE +ATOM 2620 HG LEU 4 168 4.384 0.946 12.925 0.00 0.00 4AKE +ATOM 2621 CD1 LEU 4 168 5.591 -0.041 14.436 0.00 0.00 4AKE +ATOM 2622 HD11 LEU 4 168 6.650 -0.039 14.786 0.00 0.00 4AKE +ATOM 2623 HD12 LEU 4 168 5.316 -1.067 14.124 0.00 0.00 4AKE +ATOM 2624 HD13 LEU 4 168 4.977 0.256 15.310 0.00 0.00 4AKE +ATOM 2625 CD2 LEU 4 168 5.731 2.363 13.872 0.00 0.00 4AKE +ATOM 2626 HD21 LEU 4 168 5.692 3.171 13.119 0.00 0.00 4AKE +ATOM 2627 HD22 LEU 4 168 6.753 2.360 14.314 0.00 0.00 4AKE +ATOM 2628 HD23 LEU 4 168 5.043 2.604 14.708 0.00 0.00 4AKE +ATOM 2629 C LEU 4 168 7.655 1.934 10.384 0.00 0.00 4AKE +ATOM 2630 O LEU 4 168 8.093 3.056 10.615 0.00 0.00 4AKE +ATOM 2631 N VAL 4 169 8.359 1.083 9.613 0.00 0.00 4AKE +ATOM 2632 HN VAL 4 169 8.005 0.168 9.421 0.00 0.00 4AKE +ATOM 2633 CA VAL 4 169 9.649 1.440 9.022 0.00 0.00 4AKE +ATOM 2634 HA VAL 4 169 10.304 1.713 9.837 0.00 0.00 4AKE +ATOM 2635 CB VAL 4 169 10.286 0.258 8.296 0.00 0.00 4AKE +ATOM 2636 HB VAL 4 169 9.627 -0.062 7.455 0.00 0.00 4AKE +ATOM 2637 CG1 VAL 4 169 11.672 0.649 7.746 0.00 0.00 4AKE +ATOM 2638 HG11 VAL 4 169 12.306 1.069 8.556 0.00 0.00 4AKE +ATOM 2639 HG12 VAL 4 169 11.582 1.401 6.938 0.00 0.00 4AKE +ATOM 2640 HG13 VAL 4 169 12.183 -0.242 7.325 0.00 0.00 4AKE +ATOM 2641 CG2 VAL 4 169 10.463 -0.918 9.277 0.00 0.00 4AKE +ATOM 2642 HG21 VAL 4 169 9.495 -1.266 9.685 0.00 0.00 4AKE +ATOM 2643 HG22 VAL 4 169 11.109 -0.618 10.130 0.00 0.00 4AKE +ATOM 2644 HG23 VAL 4 169 10.942 -1.775 8.759 0.00 0.00 4AKE +ATOM 2645 C VAL 4 169 9.573 2.674 8.110 0.00 0.00 4AKE +ATOM 2646 O VAL 4 169 10.397 3.592 8.208 0.00 0.00 4AKE +ATOM 2647 N GLU 4 170 8.534 2.770 7.251 0.00 0.00 4AKE +ATOM 2648 HN GLU 4 170 7.922 1.987 7.116 0.00 0.00 4AKE +ATOM 2649 CA GLU 4 170 8.212 3.964 6.476 0.00 0.00 4AKE +ATOM 2650 HA GLU 4 170 9.058 4.199 5.844 0.00 0.00 4AKE +ATOM 2651 CB GLU 4 170 6.960 3.741 5.590 0.00 0.00 4AKE +ATOM 2652 HB1 GLU 4 170 6.713 4.680 5.043 0.00 0.00 4AKE +ATOM 2653 HB2 GLU 4 170 6.102 3.494 6.252 0.00 0.00 4AKE +ATOM 2654 CG GLU 4 170 7.085 2.597 4.550 0.00 0.00 4AKE +ATOM 2655 HG1 GLU 4 170 6.066 2.262 4.267 0.00 0.00 4AKE +ATOM 2656 HG2 GLU 4 170 7.623 1.727 4.972 0.00 0.00 4AKE +ATOM 2657 CD GLU 4 170 7.764 2.989 3.241 0.00 0.00 4AKE +ATOM 2658 OE1 GLU 4 170 7.084 3.664 2.421 0.00 0.00 4AKE +ATOM 2659 OE2 GLU 4 170 8.918 2.545 3.015 0.00 0.00 4AKE +ATOM 2660 C GLU 4 170 7.942 5.186 7.361 0.00 0.00 4AKE +ATOM 2661 O GLU 4 170 8.447 6.278 7.125 0.00 0.00 4AKE +ATOM 2662 N TYR 4 171 7.157 5.019 8.454 0.00 0.00 4AKE +ATOM 2663 HN TYR 4 171 6.780 4.111 8.636 0.00 0.00 4AKE +ATOM 2664 CA TYR 4 171 6.906 6.050 9.454 0.00 0.00 4AKE +ATOM 2665 HA TYR 4 171 6.411 6.864 8.945 0.00 0.00 4AKE +ATOM 2666 CB TYR 4 171 5.967 5.509 10.583 0.00 0.00 4AKE +ATOM 2667 HB1 TYR 4 171 6.436 4.638 11.084 0.00 0.00 4AKE +ATOM 2668 HB2 TYR 4 171 5.008 5.174 10.141 0.00 0.00 4AKE +ATOM 2669 CG TYR 4 171 5.690 6.546 11.640 0.00 0.00 4AKE +ATOM 2670 CD1 TYR 4 171 4.792 7.591 11.387 0.00 0.00 4AKE +ATOM 2671 HD1 TYR 4 171 4.249 7.611 10.455 0.00 0.00 4AKE +ATOM 2672 CE1 TYR 4 171 4.682 8.661 12.287 0.00 0.00 4AKE +ATOM 2673 HE1 TYR 4 171 4.029 9.493 12.074 0.00 0.00 4AKE +ATOM 2674 CZ TYR 4 171 5.449 8.676 13.455 0.00 0.00 4AKE +ATOM 2675 OH TYR 4 171 5.335 9.778 14.320 0.00 0.00 4AKE +ATOM 2676 HH TYR 4 171 6.005 9.686 15.010 0.00 0.00 4AKE +ATOM 2677 CD2 TYR 4 171 6.423 6.545 12.840 0.00 0.00 4AKE +ATOM 2678 HD2 TYR 4 171 7.126 5.744 13.044 0.00 0.00 4AKE +ATOM 2679 CE2 TYR 4 171 6.311 7.613 13.743 0.00 0.00 4AKE +ATOM 2680 HE2 TYR 4 171 6.907 7.610 14.645 0.00 0.00 4AKE +ATOM 2681 C TYR 4 171 8.193 6.637 10.040 0.00 0.00 4AKE +ATOM 2682 O TYR 4 171 8.368 7.857 10.062 0.00 0.00 4AKE +ATOM 2683 N HSD 4 172 9.124 5.791 10.508 0.00 0.00 4AKE +ATOM 2684 HN HSD 4 172 8.923 4.804 10.511 0.00 0.00 4AKE +ATOM 2685 CA HSD 4 172 10.395 6.217 11.077 0.00 0.00 4AKE +ATOM 2686 HA HSD 4 172 10.176 6.906 11.879 0.00 0.00 4AKE +ATOM 2687 CB HSD 4 172 11.176 5.027 11.659 0.00 0.00 4AKE +ATOM 2688 HB1 HSD 4 172 12.195 5.321 11.986 0.00 0.00 4AKE +ATOM 2689 HB2 HSD 4 172 11.264 4.227 10.889 0.00 0.00 4AKE +ATOM 2690 ND1 HSD 4 172 10.199 5.144 14.015 0.00 0.00 4AKE +ATOM 2691 HD1 HSD 4 172 10.599 6.005 14.321 0.00 0.00 4AKE +ATOM 2692 CG HSD 4 172 10.447 4.473 12.832 0.00 0.00 4AKE +ATOM 2693 CE1 HSD 4 172 9.374 4.353 14.747 0.00 0.00 4AKE +ATOM 2694 HE1 HSD 4 172 9.027 4.569 15.764 0.00 0.00 4AKE +ATOM 2695 NE2 HSD 4 172 9.074 3.256 14.092 0.00 0.00 4AKE +ATOM 2696 CD2 HSD 4 172 9.765 3.307 12.917 0.00 0.00 4AKE +ATOM 2697 HD2 HSD 4 172 9.723 2.460 12.248 0.00 0.00 4AKE +ATOM 2698 C HSD 4 172 11.307 6.966 10.129 0.00 0.00 4AKE +ATOM 2699 O HSD 4 172 11.916 7.960 10.510 0.00 0.00 4AKE +ATOM 2700 N GLN 4 173 11.423 6.523 8.866 0.00 0.00 4AKE +ATOM 2701 HN GLN 4 173 10.945 5.694 8.570 0.00 0.00 4AKE +ATOM 2702 CA GLN 4 173 12.229 7.224 7.883 0.00 0.00 4AKE +ATOM 2703 HA GLN 4 173 13.174 7.499 8.333 0.00 0.00 4AKE +ATOM 2704 CB GLN 4 173 12.496 6.310 6.662 0.00 0.00 4AKE +ATOM 2705 HB1 GLN 4 173 13.059 6.886 5.890 0.00 0.00 4AKE +ATOM 2706 HB2 GLN 4 173 11.522 6.009 6.215 0.00 0.00 4AKE +ATOM 2707 CG GLN 4 173 13.314 5.042 6.999 0.00 0.00 4AKE +ATOM 2708 HG1 GLN 4 173 12.833 4.454 7.807 0.00 0.00 4AKE +ATOM 2709 HG2 GLN 4 173 14.338 5.320 7.325 0.00 0.00 4AKE +ATOM 2710 CD GLN 4 173 13.452 4.154 5.761 0.00 0.00 4AKE +ATOM 2711 OE1 GLN 4 173 14.478 4.131 5.094 0.00 0.00 4AKE +ATOM 2712 NE2 GLN 4 173 12.371 3.400 5.451 0.00 0.00 4AKE +ATOM 2713 HE21 GLN 4 173 12.386 2.912 4.582 0.00 0.00 4AKE +ATOM 2714 HE22 GLN 4 173 11.567 3.419 6.034 0.00 0.00 4AKE +ATOM 2715 C GLN 4 173 11.577 8.518 7.397 0.00 0.00 4AKE +ATOM 2716 O GLN 4 173 12.190 9.584 7.374 0.00 0.00 4AKE +ATOM 2717 N MET 4 174 10.305 8.443 6.974 0.00 0.00 4AKE +ATOM 2718 HN MET 4 174 9.800 7.577 7.048 0.00 0.00 4AKE +ATOM 2719 CA MET 4 174 9.662 9.482 6.195 0.00 0.00 4AKE +ATOM 2720 HA MET 4 174 10.416 10.081 5.700 0.00 0.00 4AKE +ATOM 2721 CB MET 4 174 8.757 8.818 5.132 0.00 0.00 4AKE +ATOM 2722 HB1 MET 4 174 8.252 9.599 4.525 0.00 0.00 4AKE +ATOM 2723 HB2 MET 4 174 7.961 8.233 5.644 0.00 0.00 4AKE +ATOM 2724 CG MET 4 174 9.506 7.852 4.188 0.00 0.00 4AKE +ATOM 2725 HG1 MET 4 174 8.780 7.439 3.454 0.00 0.00 4AKE +ATOM 2726 HG2 MET 4 174 9.862 6.980 4.780 0.00 0.00 4AKE +ATOM 2727 SD MET 4 174 10.915 8.587 3.301 0.00 0.00 4AKE +ATOM 2728 CE MET 4 174 9.959 9.846 2.408 0.00 0.00 4AKE +ATOM 2729 HE1 MET 4 174 9.636 10.662 3.087 0.00 0.00 4AKE +ATOM 2730 HE2 MET 4 174 9.052 9.399 1.946 0.00 0.00 4AKE +ATOM 2731 HE3 MET 4 174 10.566 10.299 1.597 0.00 0.00 4AKE +ATOM 2732 C MET 4 174 8.811 10.441 7.007 0.00 0.00 4AKE +ATOM 2733 O MET 4 174 8.826 11.653 6.799 0.00 0.00 4AKE +ATOM 2734 N THR 4 175 7.998 9.918 7.943 0.00 0.00 4AKE +ATOM 2735 HN THR 4 175 8.043 8.937 8.132 0.00 0.00 4AKE +ATOM 2736 CA THR 4 175 6.988 10.709 8.646 0.00 0.00 4AKE +ATOM 2737 HA THR 4 175 6.700 11.538 8.016 0.00 0.00 4AKE +ATOM 2738 CB THR 4 175 5.725 9.920 8.972 0.00 0.00 4AKE +ATOM 2739 HB THR 4 175 5.956 9.178 9.768 0.00 0.00 4AKE +ATOM 2740 OG1 THR 4 175 5.245 9.219 7.833 0.00 0.00 4AKE +ATOM 2741 HG1 THR 4 175 5.402 9.836 7.093 0.00 0.00 4AKE +ATOM 2742 CG2 THR 4 175 4.573 10.840 9.397 0.00 0.00 4AKE +ATOM 2743 HG21 THR 4 175 4.355 11.573 8.591 0.00 0.00 4AKE +ATOM 2744 HG22 THR 4 175 4.825 11.405 10.318 0.00 0.00 4AKE +ATOM 2745 HG23 THR 4 175 3.659 10.244 9.589 0.00 0.00 4AKE +ATOM 2746 C THR 4 175 7.516 11.323 9.926 0.00 0.00 4AKE +ATOM 2747 O THR 4 175 7.211 12.466 10.248 0.00 0.00 4AKE +ATOM 2748 N ALA 4 176 8.352 10.591 10.690 0.00 0.00 4AKE +ATOM 2749 HN ALA 4 176 8.563 9.644 10.427 0.00 0.00 4AKE +ATOM 2750 CA ALA 4 176 8.993 11.060 11.912 0.00 0.00 4AKE +ATOM 2751 HA ALA 4 176 8.205 11.152 12.648 0.00 0.00 4AKE +ATOM 2752 CB ALA 4 176 9.976 9.990 12.429 0.00 0.00 4AKE +ATOM 2753 HB1 ALA 4 176 10.813 9.838 11.715 0.00 0.00 4AKE +ATOM 2754 HB2 ALA 4 176 9.451 9.020 12.554 0.00 0.00 4AKE +ATOM 2755 HB3 ALA 4 176 10.403 10.286 13.411 0.00 0.00 4AKE +ATOM 2756 C ALA 4 176 9.670 12.445 11.880 0.00 0.00 4AKE +ATOM 2757 O ALA 4 176 9.532 13.166 12.873 0.00 0.00 4AKE +ATOM 2758 N PRO 4 177 10.356 12.937 10.834 0.00 0.00 4AKE +ATOM 2759 CD PRO 4 177 10.892 12.136 9.725 0.00 0.00 4AKE +ATOM 2760 HD1 PRO 4 177 10.142 12.133 8.904 0.00 0.00 4AKE +ATOM 2761 HD2 PRO 4 177 11.135 11.090 10.014 0.00 0.00 4AKE +ATOM 2762 CA PRO 4 177 10.918 14.289 10.838 0.00 0.00 4AKE +ATOM 2763 HA PRO 4 177 11.539 14.380 11.718 0.00 0.00 4AKE +ATOM 2764 CB PRO 4 177 11.725 14.345 9.527 0.00 0.00 4AKE +ATOM 2765 HB1 PRO 4 177 12.595 15.029 9.602 0.00 0.00 4AKE +ATOM 2766 HB2 PRO 4 177 11.075 14.670 8.683 0.00 0.00 4AKE +ATOM 2767 CG PRO 4 177 12.136 12.894 9.280 0.00 0.00 4AKE +ATOM 2768 HG1 PRO 4 177 12.396 12.685 8.221 0.00 0.00 4AKE +ATOM 2769 HG2 PRO 4 177 12.994 12.614 9.931 0.00 0.00 4AKE +ATOM 2770 C PRO 4 177 9.888 15.415 10.902 0.00 0.00 4AKE +ATOM 2771 O PRO 4 177 10.270 16.559 11.146 0.00 0.00 4AKE +ATOM 2772 N LEU 4 178 8.579 15.137 10.722 0.00 0.00 4AKE +ATOM 2773 HN LEU 4 178 8.283 14.205 10.506 0.00 0.00 4AKE +ATOM 2774 CA LEU 4 178 7.527 16.135 10.836 0.00 0.00 4AKE +ATOM 2775 HA LEU 4 178 7.834 16.994 10.263 0.00 0.00 4AKE +ATOM 2776 CB LEU 4 178 6.184 15.619 10.273 0.00 0.00 4AKE +ATOM 2777 HB1 LEU 4 178 5.366 16.318 10.564 0.00 0.00 4AKE +ATOM 2778 HB2 LEU 4 178 5.955 14.630 10.725 0.00 0.00 4AKE +ATOM 2779 CG LEU 4 178 6.143 15.498 8.738 0.00 0.00 4AKE +ATOM 2780 HG LEU 4 178 6.932 14.780 8.407 0.00 0.00 4AKE +ATOM 2781 CD1 LEU 4 178 4.782 14.951 8.297 0.00 0.00 4AKE +ATOM 2782 HD11 LEU 4 178 3.965 15.620 8.644 0.00 0.00 4AKE +ATOM 2783 HD12 LEU 4 178 4.610 13.938 8.715 0.00 0.00 4AKE +ATOM 2784 HD13 LEU 4 178 4.731 14.896 7.190 0.00 0.00 4AKE +ATOM 2785 CD2 LEU 4 178 6.394 16.847 8.048 0.00 0.00 4AKE +ATOM 2786 HD21 LEU 4 178 7.441 17.186 8.184 0.00 0.00 4AKE +ATOM 2787 HD22 LEU 4 178 5.715 17.627 8.452 0.00 0.00 4AKE +ATOM 2788 HD23 LEU 4 178 6.208 16.762 6.956 0.00 0.00 4AKE +ATOM 2789 C LEU 4 178 7.310 16.651 12.253 0.00 0.00 4AKE +ATOM 2790 O LEU 4 178 6.853 17.774 12.453 0.00 0.00 4AKE +ATOM 2791 N ILE 4 179 7.686 15.872 13.282 0.00 0.00 4AKE +ATOM 2792 HN ILE 4 179 8.035 14.952 13.110 0.00 0.00 4AKE +ATOM 2793 CA ILE 4 179 7.667 16.290 14.682 0.00 0.00 4AKE +ATOM 2794 HA ILE 4 179 6.666 16.612 14.943 0.00 0.00 4AKE +ATOM 2795 CB ILE 4 179 8.064 15.111 15.567 0.00 0.00 4AKE +ATOM 2796 HB ILE 4 179 9.019 14.680 15.187 0.00 0.00 4AKE +ATOM 2797 CG2 ILE 4 179 8.277 15.553 17.034 0.00 0.00 4AKE +ATOM 2798 HG21 ILE 4 179 7.360 16.035 17.434 0.00 0.00 4AKE +ATOM 2799 HG22 ILE 4 179 9.120 16.263 17.147 0.00 0.00 4AKE +ATOM 2800 HG23 ILE 4 179 8.487 14.674 17.680 0.00 0.00 4AKE +ATOM 2801 CG1 ILE 4 179 6.977 14.012 15.471 0.00 0.00 4AKE +ATOM 2802 HG11 ILE 4 179 6.669 13.863 14.414 0.00 0.00 4AKE +ATOM 2803 HG12 ILE 4 179 6.078 14.357 16.034 0.00 0.00 4AKE +ATOM 2804 CD ILE 4 179 7.433 12.659 16.026 0.00 0.00 4AKE +ATOM 2805 HD1 ILE 4 179 7.598 12.725 17.124 0.00 0.00 4AKE +ATOM 2806 HD2 ILE 4 179 8.376 12.334 15.539 0.00 0.00 4AKE +ATOM 2807 HD3 ILE 4 179 6.652 11.889 15.851 0.00 0.00 4AKE +ATOM 2808 C ILE 4 179 8.588 17.486 14.900 0.00 0.00 4AKE +ATOM 2809 O ILE 4 179 8.201 18.534 15.417 0.00 0.00 4AKE +ATOM 2810 N GLY 4 180 9.845 17.379 14.415 0.00 0.00 4AKE +ATOM 2811 HN GLY 4 180 10.113 16.518 13.994 0.00 0.00 4AKE +ATOM 2812 CA GLY 4 180 10.820 18.467 14.443 0.00 0.00 4AKE +ATOM 2813 HA1 GLY 4 180 11.757 18.081 14.075 0.00 0.00 4AKE +ATOM 2814 HA2 GLY 4 180 10.884 18.840 15.456 0.00 0.00 4AKE +ATOM 2815 C GLY 4 180 10.452 19.638 13.569 0.00 0.00 4AKE +ATOM 2816 O GLY 4 180 10.731 20.782 13.907 0.00 0.00 4AKE +ATOM 2817 N TYR 4 181 9.792 19.382 12.425 0.00 0.00 4AKE +ATOM 2818 HN TYR 4 181 9.639 18.432 12.159 0.00 0.00 4AKE +ATOM 2819 CA TYR 4 181 9.228 20.393 11.540 0.00 0.00 4AKE +ATOM 2820 HA TYR 4 181 10.032 21.035 11.207 0.00 0.00 4AKE +ATOM 2821 CB TYR 4 181 8.591 19.666 10.320 0.00 0.00 4AKE +ATOM 2822 HB1 TYR 4 181 7.671 19.130 10.625 0.00 0.00 4AKE +ATOM 2823 HB2 TYR 4 181 9.311 18.908 9.940 0.00 0.00 4AKE +ATOM 2824 CG TYR 4 181 8.210 20.549 9.165 0.00 0.00 4AKE +ATOM 2825 CD1 TYR 4 181 7.025 21.306 9.205 0.00 0.00 4AKE +ATOM 2826 HD1 TYR 4 181 6.413 21.311 10.094 0.00 0.00 4AKE +ATOM 2827 CE1 TYR 4 181 6.602 22.024 8.081 0.00 0.00 4AKE +ATOM 2828 HE1 TYR 4 181 5.686 22.593 8.107 0.00 0.00 4AKE +ATOM 2829 CZ TYR 4 181 7.341 21.962 6.898 0.00 0.00 4AKE +ATOM 2830 OH TYR 4 181 6.847 22.602 5.756 0.00 0.00 4AKE +ATOM 2831 HH TYR 4 181 7.460 22.409 4.995 0.00 0.00 4AKE +ATOM 2832 CD2 TYR 4 181 8.964 20.531 7.978 0.00 0.00 4AKE +ATOM 2833 HD2 TYR 4 181 9.865 19.942 7.919 0.00 0.00 4AKE +ATOM 2834 CE2 TYR 4 181 8.525 21.226 6.843 0.00 0.00 4AKE +ATOM 2835 HE2 TYR 4 181 9.081 21.177 5.914 0.00 0.00 4AKE +ATOM 2836 C TYR 4 181 8.206 21.282 12.255 0.00 0.00 4AKE +ATOM 2837 O TYR 4 181 8.353 22.498 12.333 0.00 0.00 4AKE +ATOM 2838 N TYR 4 182 7.141 20.695 12.827 0.00 0.00 4AKE +ATOM 2839 HN TYR 4 182 7.021 19.700 12.781 0.00 0.00 4AKE +ATOM 2840 CA TYR 4 182 6.076 21.463 13.448 0.00 0.00 4AKE +ATOM 2841 HA TYR 4 182 5.922 22.360 12.862 0.00 0.00 4AKE +ATOM 2842 CB TYR 4 182 4.769 20.654 13.494 0.00 0.00 4AKE +ATOM 2843 HB1 TYR 4 182 4.012 21.152 14.134 0.00 0.00 4AKE +ATOM 2844 HB2 TYR 4 182 4.966 19.631 13.877 0.00 0.00 4AKE +ATOM 2845 CG TYR 4 182 4.207 20.569 12.111 0.00 0.00 4AKE +ATOM 2846 CD1 TYR 4 182 3.766 21.736 11.464 0.00 0.00 4AKE +ATOM 2847 HD1 TYR 4 182 3.787 22.683 11.985 0.00 0.00 4AKE +ATOM 2848 CE1 TYR 4 182 3.338 21.689 10.133 0.00 0.00 4AKE +ATOM 2849 HE1 TYR 4 182 3.026 22.594 9.635 0.00 0.00 4AKE +ATOM 2850 CZ TYR 4 182 3.330 20.470 9.453 0.00 0.00 4AKE +ATOM 2851 OH TYR 4 182 2.933 20.436 8.110 0.00 0.00 4AKE +ATOM 2852 HH TYR 4 182 3.043 21.316 7.743 0.00 0.00 4AKE +ATOM 2853 CD2 TYR 4 182 4.166 19.346 11.428 0.00 0.00 4AKE +ATOM 2854 HD2 TYR 4 182 4.499 18.446 11.923 0.00 0.00 4AKE +ATOM 2855 CE2 TYR 4 182 3.729 19.294 10.098 0.00 0.00 4AKE +ATOM 2856 HE2 TYR 4 182 3.727 18.357 9.563 0.00 0.00 4AKE +ATOM 2857 C TYR 4 182 6.394 21.986 14.832 0.00 0.00 4AKE +ATOM 2858 O TYR 4 182 5.824 22.993 15.251 0.00 0.00 4AKE +ATOM 2859 N SER 4 183 7.357 21.375 15.550 0.00 0.00 4AKE +ATOM 2860 HN SER 4 183 7.720 20.488 15.262 0.00 0.00 4AKE +ATOM 2861 CA SER 4 183 7.970 21.985 16.732 0.00 0.00 4AKE +ATOM 2862 HA SER 4 183 7.196 22.184 17.460 0.00 0.00 4AKE +ATOM 2863 CB SER 4 183 9.055 21.094 17.388 0.00 0.00 4AKE +ATOM 2864 HB1 SER 4 183 9.498 21.623 18.265 0.00 0.00 4AKE +ATOM 2865 HB2 SER 4 183 9.875 20.881 16.668 0.00 0.00 4AKE +ATOM 2866 OG SER 4 183 8.485 19.865 17.842 0.00 0.00 4AKE +ATOM 2867 HG1 SER 4 183 8.254 19.337 17.058 0.00 0.00 4AKE +ATOM 2868 C SER 4 183 8.604 23.318 16.375 0.00 0.00 4AKE +ATOM 2869 O SER 4 183 8.362 24.335 17.011 0.00 0.00 4AKE +ATOM 2870 N LYS 4 184 9.345 23.349 15.249 0.00 0.00 4AKE +ATOM 2871 HN LYS 4 184 9.522 22.506 14.747 0.00 0.00 4AKE +ATOM 2872 CA LYS 4 184 9.942 24.549 14.699 0.00 0.00 4AKE +ATOM 2873 HA LYS 4 184 10.567 24.968 15.479 0.00 0.00 4AKE +ATOM 2874 CB LYS 4 184 10.818 24.163 13.487 0.00 0.00 4AKE +ATOM 2875 HB1 LYS 4 184 10.268 24.315 12.531 0.00 0.00 4AKE +ATOM 2876 HB2 LYS 4 184 11.053 23.079 13.548 0.00 0.00 4AKE +ATOM 2877 CG LYS 4 184 12.135 24.928 13.492 0.00 0.00 4AKE +ATOM 2878 HG1 LYS 4 184 12.637 24.709 14.467 0.00 0.00 4AKE +ATOM 2879 HG2 LYS 4 184 11.893 26.016 13.465 0.00 0.00 4AKE +ATOM 2880 CD LYS 4 184 13.033 24.537 12.314 0.00 0.00 4AKE +ATOM 2881 HD1 LYS 4 184 12.404 24.470 11.394 0.00 0.00 4AKE +ATOM 2882 HD2 LYS 4 184 13.452 23.520 12.492 0.00 0.00 4AKE +ATOM 2883 CE LYS 4 184 14.137 25.561 12.081 0.00 0.00 4AKE +ATOM 2884 HE1 LYS 4 184 13.687 26.525 11.751 0.00 0.00 4AKE +ATOM 2885 HE2 LYS 4 184 14.859 25.212 11.313 0.00 0.00 4AKE +ATOM 2886 NZ LYS 4 184 14.840 25.791 13.362 0.00 0.00 4AKE +ATOM 2887 HZ1 LYS 4 184 15.300 24.914 13.677 0.00 0.00 4AKE +ATOM 2888 HZ2 LYS 4 184 14.132 26.047 14.089 0.00 0.00 4AKE +ATOM 2889 HZ3 LYS 4 184 15.536 26.555 13.280 0.00 0.00 4AKE +ATOM 2890 C LYS 4 184 8.954 25.640 14.279 0.00 0.00 4AKE +ATOM 2891 O LYS 4 184 9.190 26.832 14.475 0.00 0.00 4AKE +ATOM 2892 N GLU 4 185 7.801 25.259 13.691 0.00 0.00 4AKE +ATOM 2893 HN GLU 4 185 7.676 24.303 13.433 0.00 0.00 4AKE +ATOM 2894 CA GLU 4 185 6.715 26.185 13.398 0.00 0.00 4AKE +ATOM 2895 HA GLU 4 185 7.123 27.019 12.842 0.00 0.00 4AKE +ATOM 2896 CB GLU 4 185 5.590 25.526 12.555 0.00 0.00 4AKE +ATOM 2897 HB1 GLU 4 185 4.786 26.277 12.372 0.00 0.00 4AKE +ATOM 2898 HB2 GLU 4 185 5.146 24.698 13.152 0.00 0.00 4AKE +ATOM 2899 CG GLU 4 185 6.023 24.946 11.181 0.00 0.00 4AKE +ATOM 2900 HG1 GLU 4 185 5.157 24.421 10.726 0.00 0.00 4AKE +ATOM 2901 HG2 GLU 4 185 6.838 24.206 11.315 0.00 0.00 4AKE +ATOM 2902 CD GLU 4 185 6.494 25.967 10.158 0.00 0.00 4AKE +ATOM 2903 OE1 GLU 4 185 5.721 26.882 9.763 0.00 0.00 4AKE +ATOM 2904 OE2 GLU 4 185 7.624 25.808 9.627 0.00 0.00 4AKE +ATOM 2905 C GLU 4 185 6.085 26.762 14.669 0.00 0.00 4AKE +ATOM 2906 O GLU 4 185 5.751 27.940 14.732 0.00 0.00 4AKE +ATOM 2907 N ALA 4 186 5.925 25.944 15.731 0.00 0.00 4AKE +ATOM 2908 HN ALA 4 186 6.180 24.978 15.667 0.00 0.00 4AKE +ATOM 2909 CA ALA 4 186 5.420 26.382 17.021 0.00 0.00 4AKE +ATOM 2910 HA ALA 4 186 4.529 26.968 16.848 0.00 0.00 4AKE +ATOM 2911 CB ALA 4 186 5.049 25.155 17.874 0.00 0.00 4AKE +ATOM 2912 HB1 ALA 4 186 5.948 24.532 18.075 0.00 0.00 4AKE +ATOM 2913 HB2 ALA 4 186 4.308 24.538 17.326 0.00 0.00 4AKE +ATOM 2914 HB3 ALA 4 186 4.608 25.473 18.842 0.00 0.00 4AKE +ATOM 2915 C ALA 4 186 6.381 27.288 17.788 0.00 0.00 4AKE +ATOM 2916 O ALA 4 186 5.950 28.241 18.436 0.00 0.00 4AKE +ATOM 2917 N GLU 4 187 7.701 27.031 17.695 0.00 0.00 4AKE +ATOM 2918 HN GLU 4 187 8.006 26.167 17.283 0.00 0.00 4AKE +ATOM 2919 CA GLU 4 187 8.775 27.911 18.141 0.00 0.00 4AKE +ATOM 2920 HA GLU 4 187 8.665 28.087 19.201 0.00 0.00 4AKE +ATOM 2921 CB GLU 4 187 10.149 27.258 17.839 0.00 0.00 4AKE +ATOM 2922 HB1 GLU 4 187 10.952 28.028 17.795 0.00 0.00 4AKE +ATOM 2923 HB2 GLU 4 187 10.089 26.782 16.837 0.00 0.00 4AKE +ATOM 2924 CG GLU 4 187 10.618 26.192 18.859 0.00 0.00 4AKE +ATOM 2925 HG1 GLU 4 187 9.792 25.492 19.100 0.00 0.00 4AKE +ATOM 2926 HG2 GLU 4 187 10.946 26.679 19.798 0.00 0.00 4AKE +ATOM 2927 CD GLU 4 187 11.783 25.365 18.306 0.00 0.00 4AKE +ATOM 2928 OE1 GLU 4 187 12.611 25.906 17.517 0.00 0.00 4AKE +ATOM 2929 OE2 GLU 4 187 11.842 24.155 18.639 0.00 0.00 4AKE +ATOM 2930 C GLU 4 187 8.745 29.281 17.463 0.00 0.00 4AKE +ATOM 2931 O GLU 4 187 8.930 30.315 18.101 0.00 0.00 4AKE +ATOM 2932 N ALA 4 188 8.496 29.322 16.138 0.00 0.00 4AKE +ATOM 2933 HN ALA 4 188 8.433 28.467 15.624 0.00 0.00 4AKE +ATOM 2934 CA ALA 4 188 8.306 30.558 15.400 0.00 0.00 4AKE +ATOM 2935 HA ALA 4 188 9.114 31.231 15.651 0.00 0.00 4AKE +ATOM 2936 CB ALA 4 188 8.336 30.253 13.887 0.00 0.00 4AKE +ATOM 2937 HB1 ALA 4 188 7.504 29.574 13.608 0.00 0.00 4AKE +ATOM 2938 HB2 ALA 4 188 9.294 29.760 13.621 0.00 0.00 4AKE +ATOM 2939 HB3 ALA 4 188 8.237 31.191 13.299 0.00 0.00 4AKE +ATOM 2940 C ALA 4 188 7.008 31.286 15.760 0.00 0.00 4AKE +ATOM 2941 O ALA 4 188 6.953 32.515 15.798 0.00 0.00 4AKE +ATOM 2942 N GLY 4 189 5.936 30.521 16.045 0.00 0.00 4AKE +ATOM 2943 HN GLY 4 189 6.053 29.528 16.010 0.00 0.00 4AKE +ATOM 2944 CA GLY 4 189 4.651 31.042 16.503 0.00 0.00 4AKE +ATOM 2945 HA1 GLY 4 189 4.709 32.114 16.626 0.00 0.00 4AKE +ATOM 2946 HA2 GLY 4 189 4.413 30.528 17.422 0.00 0.00 4AKE +ATOM 2947 C GLY 4 189 3.527 30.778 15.545 0.00 0.00 4AKE +ATOM 2948 O GLY 4 189 2.392 31.194 15.769 0.00 0.00 4AKE +ATOM 2949 N ASN 4 190 3.799 30.054 14.449 0.00 0.00 4AKE +ATOM 2950 HN ASN 4 190 4.730 29.705 14.335 0.00 0.00 4AKE +ATOM 2951 CA ASN 4 190 2.871 29.832 13.353 0.00 0.00 4AKE +ATOM 2952 HA ASN 4 190 2.205 30.684 13.276 0.00 0.00 4AKE +ATOM 2953 CB ASN 4 190 3.630 29.630 12.011 0.00 0.00 4AKE +ATOM 2954 HB1 ASN 4 190 2.921 29.305 11.220 0.00 0.00 4AKE +ATOM 2955 HB2 ASN 4 190 4.409 28.848 12.128 0.00 0.00 4AKE +ATOM 2956 CG ASN 4 190 4.316 30.919 11.566 0.00 0.00 4AKE +ATOM 2957 OD1 ASN 4 190 5.115 31.539 12.246 0.00 0.00 4AKE +ATOM 2958 ND2 ASN 4 190 4.006 31.347 10.314 0.00 0.00 4AKE +ATOM 2959 HD21 ASN 4 190 4.436 32.203 10.042 0.00 0.00 4AKE +ATOM 2960 HD22 ASN 4 190 3.372 30.829 9.756 0.00 0.00 4AKE +ATOM 2961 C ASN 4 190 1.974 28.619 13.571 0.00 0.00 4AKE +ATOM 2962 O ASN 4 190 1.207 28.238 12.692 0.00 0.00 4AKE +ATOM 2963 N THR 4 191 2.047 27.980 14.753 0.00 0.00 4AKE +ATOM 2964 HN THR 4 191 2.664 28.316 15.461 0.00 0.00 4AKE +ATOM 2965 CA THR 4 191 1.127 26.918 15.125 0.00 0.00 4AKE +ATOM 2966 HA THR 4 191 0.127 27.286 14.937 0.00 0.00 4AKE +ATOM 2967 CB THR 4 191 1.324 25.611 14.352 0.00 0.00 4AKE +ATOM 2968 HB THR 4 191 1.561 25.867 13.292 0.00 0.00 4AKE +ATOM 2969 OG1 THR 4 191 0.127 24.849 14.354 0.00 0.00 4AKE +ATOM 2970 HG1 THR 4 191 -0.499 25.379 13.826 0.00 0.00 4AKE +ATOM 2971 CG2 THR 4 191 2.470 24.736 14.894 0.00 0.00 4AKE +ATOM 2972 HG21 THR 4 191 2.206 24.285 15.873 0.00 0.00 4AKE +ATOM 2973 HG22 THR 4 191 3.392 25.339 15.015 0.00 0.00 4AKE +ATOM 2974 HG23 THR 4 191 2.683 23.906 14.190 0.00 0.00 4AKE +ATOM 2975 C THR 4 191 1.232 26.672 16.614 0.00 0.00 4AKE +ATOM 2976 O THR 4 191 2.092 27.223 17.294 0.00 0.00 4AKE +ATOM 2977 N LYS 4 192 0.355 25.830 17.184 0.00 0.00 4AKE +ATOM 2978 HN LYS 4 192 -0.396 25.455 16.635 0.00 0.00 4AKE +ATOM 2979 CA LYS 4 192 0.450 25.396 18.558 0.00 0.00 4AKE +ATOM 2980 HA LYS 4 192 1.297 25.872 19.033 0.00 0.00 4AKE +ATOM 2981 CB LYS 4 192 -0.832 25.790 19.317 0.00 0.00 4AKE +ATOM 2982 HB1 LYS 4 192 -1.663 25.088 19.084 0.00 0.00 4AKE +ATOM 2983 HB2 LYS 4 192 -1.142 26.774 18.892 0.00 0.00 4AKE +ATOM 2984 CG LYS 4 192 -0.655 25.963 20.831 0.00 0.00 4AKE +ATOM 2985 HG1 LYS 4 192 0.392 26.286 21.038 0.00 0.00 4AKE +ATOM 2986 HG2 LYS 4 192 -0.823 24.989 21.344 0.00 0.00 4AKE +ATOM 2987 CD LYS 4 192 -1.622 27.046 21.330 0.00 0.00 4AKE +ATOM 2988 HD1 LYS 4 192 -2.662 26.710 21.107 0.00 0.00 4AKE +ATOM 2989 HD2 LYS 4 192 -1.423 27.954 20.709 0.00 0.00 4AKE +ATOM 2990 CE LYS 4 192 -1.476 27.396 22.806 0.00 0.00 4AKE +ATOM 2991 HE1 LYS 4 192 -0.425 27.681 23.039 0.00 0.00 4AKE +ATOM 2992 HE2 LYS 4 192 -1.777 26.542 23.451 0.00 0.00 4AKE +ATOM 2993 NZ LYS 4 192 -2.351 28.551 23.102 0.00 0.00 4AKE +ATOM 2994 HZ1 LYS 4 192 -3.335 28.298 22.867 0.00 0.00 4AKE +ATOM 2995 HZ2 LYS 4 192 -2.062 29.354 22.505 0.00 0.00 4AKE +ATOM 2996 HZ3 LYS 4 192 -2.285 28.816 24.104 0.00 0.00 4AKE +ATOM 2997 C LYS 4 192 0.682 23.900 18.612 0.00 0.00 4AKE +ATOM 2998 O LYS 4 192 -0.128 23.102 18.150 0.00 0.00 4AKE +ATOM 2999 N TYR 4 193 1.823 23.466 19.171 0.00 0.00 4AKE +ATOM 3000 HN TYR 4 193 2.484 24.089 19.572 0.00 0.00 4AKE +ATOM 3001 CA TYR 4 193 2.171 22.061 19.220 0.00 0.00 4AKE +ATOM 3002 HA TYR 4 193 1.633 21.524 18.449 0.00 0.00 4AKE +ATOM 3003 CB TYR 4 193 3.696 21.899 18.987 0.00 0.00 4AKE +ATOM 3004 HB1 TYR 4 193 4.287 22.141 19.896 0.00 0.00 4AKE +ATOM 3005 HB2 TYR 4 193 4.013 22.589 18.178 0.00 0.00 4AKE +ATOM 3006 CG TYR 4 193 4.038 20.514 18.526 0.00 0.00 4AKE +ATOM 3007 CD1 TYR 4 193 4.312 19.485 19.442 0.00 0.00 4AKE +ATOM 3008 HD1 TYR 4 193 4.290 19.685 20.502 0.00 0.00 4AKE +ATOM 3009 CE1 TYR 4 193 4.614 18.194 18.984 0.00 0.00 4AKE +ATOM 3010 HE1 TYR 4 193 4.824 17.404 19.690 0.00 0.00 4AKE +ATOM 3011 CZ TYR 4 193 4.647 17.933 17.609 0.00 0.00 4AKE +ATOM 3012 OH TYR 4 193 4.943 16.659 17.103 0.00 0.00 4AKE +ATOM 3013 HH TYR 4 193 5.143 16.077 17.882 0.00 0.00 4AKE +ATOM 3014 CD2 TYR 4 193 4.078 20.237 17.152 0.00 0.00 4AKE +ATOM 3015 HD2 TYR 4 193 3.878 21.027 16.444 0.00 0.00 4AKE +ATOM 3016 CE2 TYR 4 193 4.377 18.948 16.698 0.00 0.00 4AKE +ATOM 3017 HE2 TYR 4 193 4.402 18.715 15.648 0.00 0.00 4AKE +ATOM 3018 C TYR 4 193 1.769 21.476 20.563 0.00 0.00 4AKE +ATOM 3019 O TYR 4 193 2.018 22.067 21.613 0.00 0.00 4AKE +ATOM 3020 N ALA 4 194 1.133 20.295 20.568 0.00 0.00 4AKE +ATOM 3021 HN ALA 4 194 0.863 19.842 19.712 0.00 0.00 4AKE +ATOM 3022 CA ALA 4 194 0.919 19.568 21.793 0.00 0.00 4AKE +ATOM 3023 HA ALA 4 194 1.710 19.813 22.492 0.00 0.00 4AKE +ATOM 3024 CB ALA 4 194 -0.440 19.899 22.436 0.00 0.00 4AKE +ATOM 3025 HB1 ALA 4 194 -1.269 19.619 21.755 0.00 0.00 4AKE +ATOM 3026 HB2 ALA 4 194 -0.503 20.989 22.636 0.00 0.00 4AKE +ATOM 3027 HB3 ALA 4 194 -0.570 19.356 23.396 0.00 0.00 4AKE +ATOM 3028 C ALA 4 194 1.035 18.082 21.541 0.00 0.00 4AKE +ATOM 3029 O ALA 4 194 0.714 17.565 20.476 0.00 0.00 4AKE +ATOM 3030 N LYS 4 195 1.525 17.362 22.553 0.00 0.00 4AKE +ATOM 3031 HN LYS 4 195 1.748 17.783 23.423 0.00 0.00 4AKE +ATOM 3032 CA LYS 4 195 1.741 15.943 22.502 0.00 0.00 4AKE +ATOM 3033 HA LYS 4 195 1.490 15.537 21.533 0.00 0.00 4AKE +ATOM 3034 CB LYS 4 195 3.222 15.694 22.832 0.00 0.00 4AKE +ATOM 3035 HB1 LYS 4 195 3.439 16.112 23.840 0.00 0.00 4AKE +ATOM 3036 HB2 LYS 4 195 3.840 16.254 22.091 0.00 0.00 4AKE +ATOM 3037 CG LYS 4 195 3.684 14.242 22.795 0.00 0.00 4AKE +ATOM 3038 HG1 LYS 4 195 3.641 13.852 21.749 0.00 0.00 4AKE +ATOM 3039 HG2 LYS 4 195 3.025 13.591 23.415 0.00 0.00 4AKE +ATOM 3040 CD LYS 4 195 5.128 14.162 23.309 0.00 0.00 4AKE +ATOM 3041 HD1 LYS 4 195 5.140 14.529 24.359 0.00 0.00 4AKE +ATOM 3042 HD2 LYS 4 195 5.767 14.820 22.678 0.00 0.00 4AKE +ATOM 3043 CE LYS 4 195 5.625 12.732 23.237 0.00 0.00 4AKE +ATOM 3044 HE1 LYS 4 195 5.689 12.368 22.187 0.00 0.00 4AKE +ATOM 3045 HE2 LYS 4 195 4.898 12.115 23.809 0.00 0.00 4AKE +ATOM 3046 NZ LYS 4 195 6.935 12.535 23.869 0.00 0.00 4AKE +ATOM 3047 HZ1 LYS 4 195 6.874 12.793 24.870 0.00 0.00 4AKE +ATOM 3048 HZ2 LYS 4 195 7.642 13.094 23.356 0.00 0.00 4AKE +ATOM 3049 HZ3 LYS 4 195 7.120 11.505 23.783 0.00 0.00 4AKE +ATOM 3050 C LYS 4 195 0.843 15.305 23.536 0.00 0.00 4AKE +ATOM 3051 O LYS 4 195 0.766 15.774 24.671 0.00 0.00 4AKE +ATOM 3052 N VAL 4 196 0.120 14.240 23.160 0.00 0.00 4AKE +ATOM 3053 HN VAL 4 196 0.203 13.870 22.227 0.00 0.00 4AKE +ATOM 3054 CA VAL 4 196 -0.736 13.505 24.067 0.00 0.00 4AKE +ATOM 3055 HA VAL 4 196 -0.730 13.982 25.036 0.00 0.00 4AKE +ATOM 3056 CB VAL 4 196 -2.201 13.421 23.621 0.00 0.00 4AKE +ATOM 3057 HB VAL 4 196 -2.798 12.950 24.439 0.00 0.00 4AKE +ATOM 3058 CG1 VAL 4 196 -2.732 14.849 23.393 0.00 0.00 4AKE +ATOM 3059 HG11 VAL 4 196 -2.232 15.311 22.514 0.00 0.00 4AKE +ATOM 3060 HG12 VAL 4 196 -2.543 15.486 24.282 0.00 0.00 4AKE +ATOM 3061 HG13 VAL 4 196 -3.824 14.821 23.197 0.00 0.00 4AKE +ATOM 3062 CG2 VAL 4 196 -2.390 12.579 22.344 0.00 0.00 4AKE +ATOM 3063 HG21 VAL 4 196 -2.072 11.526 22.502 0.00 0.00 4AKE +ATOM 3064 HG22 VAL 4 196 -1.806 13.006 21.503 0.00 0.00 4AKE +ATOM 3065 HG23 VAL 4 196 -3.460 12.572 22.051 0.00 0.00 4AKE +ATOM 3066 C VAL 4 196 -0.162 12.123 24.271 0.00 0.00 4AKE +ATOM 3067 O VAL 4 196 0.458 11.541 23.381 0.00 0.00 4AKE +ATOM 3068 N ASP 4 197 -0.381 11.552 25.468 0.00 0.00 4AKE +ATOM 3069 HN ASP 4 197 -0.863 12.029 26.191 0.00 0.00 4AKE +ATOM 3070 CA ASP 4 197 -0.123 10.158 25.736 0.00 0.00 4AKE +ATOM 3071 HA ASP 4 197 0.811 9.860 25.273 0.00 0.00 4AKE +ATOM 3072 CB ASP 4 197 -0.030 9.952 27.270 0.00 0.00 4AKE +ATOM 3073 HB1 ASP 4 197 -0.969 10.282 27.757 0.00 0.00 4AKE +ATOM 3074 HB2 ASP 4 197 0.813 10.552 27.669 0.00 0.00 4AKE +ATOM 3075 CG ASP 4 197 0.208 8.514 27.694 0.00 0.00 4AKE +ATOM 3076 OD1 ASP 4 197 0.223 7.599 26.830 0.00 0.00 4AKE +ATOM 3077 OD2 ASP 4 197 0.325 8.318 28.925 0.00 0.00 4AKE +ATOM 3078 C ASP 4 197 -1.251 9.358 25.094 0.00 0.00 4AKE +ATOM 3079 O ASP 4 197 -2.420 9.448 25.471 0.00 0.00 4AKE +ATOM 3080 N GLY 4 198 -0.918 8.573 24.058 0.00 0.00 4AKE +ATOM 3081 HN GLY 4 198 0.048 8.504 23.775 0.00 0.00 4AKE +ATOM 3082 CA GLY 4 198 -1.889 7.775 23.343 0.00 0.00 4AKE +ATOM 3083 HA1 GLY 4 198 -1.532 7.681 22.330 0.00 0.00 4AKE +ATOM 3084 HA2 GLY 4 198 -2.865 8.237 23.404 0.00 0.00 4AKE +ATOM 3085 C GLY 4 198 -2.007 6.389 23.903 0.00 0.00 4AKE +ATOM 3086 O GLY 4 198 -2.659 5.538 23.298 0.00 0.00 4AKE +ATOM 3087 N THR 4 199 -1.367 6.101 25.058 0.00 0.00 4AKE +ATOM 3088 HN THR 4 199 -0.798 6.798 25.527 0.00 0.00 4AKE +ATOM 3089 CA THR 4 199 -1.472 4.816 25.746 0.00 0.00 4AKE +ATOM 3090 HA THR 4 199 -1.641 4.057 25.004 0.00 0.00 4AKE +ATOM 3091 CB THR 4 199 -0.236 4.361 26.518 0.00 0.00 4AKE +ATOM 3092 HB THR 4 199 -0.392 3.306 26.853 0.00 0.00 4AKE +ATOM 3093 OG1 THR 4 199 0.065 5.114 27.679 0.00 0.00 4AKE +ATOM 3094 HG1 THR 4 199 0.214 6.061 27.418 0.00 0.00 4AKE +ATOM 3095 CG2 THR 4 199 0.979 4.407 25.593 0.00 0.00 4AKE +ATOM 3096 HG21 THR 4 199 1.205 5.456 25.297 0.00 0.00 4AKE +ATOM 3097 HG22 THR 4 199 0.792 3.808 24.680 0.00 0.00 4AKE +ATOM 3098 HG23 THR 4 199 1.870 4.002 26.119 0.00 0.00 4AKE +ATOM 3099 C THR 4 199 -2.660 4.755 26.664 0.00 0.00 4AKE +ATOM 3100 O THR 4 199 -3.188 3.670 26.910 0.00 0.00 4AKE +ATOM 3101 N LYS 4 200 -3.124 5.924 27.142 0.00 0.00 4AKE +ATOM 3102 HN LYS 4 200 -2.619 6.762 26.942 0.00 0.00 4AKE +ATOM 3103 CA LYS 4 200 -4.283 6.077 27.992 0.00 0.00 4AKE +ATOM 3104 HA LYS 4 200 -4.053 5.579 28.921 0.00 0.00 4AKE +ATOM 3105 CB LYS 4 200 -4.538 7.576 28.255 0.00 0.00 4AKE +ATOM 3106 HB1 LYS 4 200 -5.535 7.722 28.732 0.00 0.00 4AKE +ATOM 3107 HB2 LYS 4 200 -4.552 8.118 27.285 0.00 0.00 4AKE +ATOM 3108 CG LYS 4 200 -3.521 8.254 29.171 0.00 0.00 4AKE +ATOM 3109 HG1 LYS 4 200 -2.513 8.275 28.699 0.00 0.00 4AKE +ATOM 3110 HG2 LYS 4 200 -3.444 7.688 30.128 0.00 0.00 4AKE +ATOM 3111 CD LYS 4 200 -4.022 9.668 29.462 0.00 0.00 4AKE +ATOM 3112 HD1 LYS 4 200 -5.008 9.558 29.973 0.00 0.00 4AKE +ATOM 3113 HD2 LYS 4 200 -4.194 10.196 28.493 0.00 0.00 4AKE +ATOM 3114 CE LYS 4 200 -3.098 10.493 30.338 0.00 0.00 4AKE +ATOM 3115 HE1 LYS 4 200 -2.159 10.746 29.799 0.00 0.00 4AKE +ATOM 3116 HE2 LYS 4 200 -2.860 9.964 31.287 0.00 0.00 4AKE +ATOM 3117 NZ LYS 4 200 -3.822 11.725 30.659 0.00 0.00 4AKE +ATOM 3118 HZ1 LYS 4 200 -4.680 11.499 31.196 0.00 0.00 4AKE +ATOM 3119 HZ2 LYS 4 200 -4.152 12.154 29.738 0.00 0.00 4AKE +ATOM 3120 HZ3 LYS 4 200 -3.240 12.432 31.126 0.00 0.00 4AKE +ATOM 3121 C LYS 4 200 -5.587 5.506 27.421 0.00 0.00 4AKE +ATOM 3122 O LYS 4 200 -5.705 5.239 26.219 0.00 0.00 4AKE +ATOM 3123 N PRO 4 201 -6.627 5.338 28.235 0.00 0.00 4AKE +ATOM 3124 CD PRO 4 201 -6.527 5.166 29.692 0.00 0.00 4AKE +ATOM 3125 HD1 PRO 4 201 -6.555 6.164 30.189 0.00 0.00 4AKE +ATOM 3126 HD2 PRO 4 201 -5.605 4.622 29.994 0.00 0.00 4AKE +ATOM 3127 CA PRO 4 201 -7.944 4.986 27.731 0.00 0.00 4AKE +ATOM 3128 HA PRO 4 201 -7.848 4.062 27.181 0.00 0.00 4AKE +ATOM 3129 CB PRO 4 201 -8.783 4.854 29.015 0.00 0.00 4AKE +ATOM 3130 HB1 PRO 4 201 -9.642 4.166 28.901 0.00 0.00 4AKE +ATOM 3131 HB2 PRO 4 201 -9.140 5.854 29.355 0.00 0.00 4AKE +ATOM 3132 CG PRO 4 201 -7.773 4.363 30.055 0.00 0.00 4AKE +ATOM 3133 HG1 PRO 4 201 -8.093 4.565 31.101 0.00 0.00 4AKE +ATOM 3134 HG2 PRO 4 201 -7.569 3.279 29.923 0.00 0.00 4AKE +ATOM 3135 C PRO 4 201 -8.517 6.041 26.797 0.00 0.00 4AKE +ATOM 3136 O PRO 4 201 -8.275 7.230 26.977 0.00 0.00 4AKE +ATOM 3137 N VAL 4 202 -9.314 5.632 25.793 0.00 0.00 4AKE +ATOM 3138 HN VAL 4 202 -9.448 4.657 25.667 0.00 0.00 4AKE +ATOM 3139 CA VAL 4 202 -9.887 6.484 24.750 0.00 0.00 4AKE +ATOM 3140 HA VAL 4 202 -9.072 6.866 24.149 0.00 0.00 4AKE +ATOM 3141 CB VAL 4 202 -10.785 5.612 23.867 0.00 0.00 4AKE +ATOM 3142 HB VAL 4 202 -11.499 5.048 24.510 0.00 0.00 4AKE +ATOM 3143 CG1 VAL 4 202 -11.593 6.436 22.849 0.00 0.00 4AKE +ATOM 3144 HG11 VAL 4 202 -10.915 7.074 22.244 0.00 0.00 4AKE +ATOM 3145 HG12 VAL 4 202 -12.342 7.086 23.345 0.00 0.00 4AKE +ATOM 3146 HG13 VAL 4 202 -12.133 5.758 22.152 0.00 0.00 4AKE +ATOM 3147 CG2 VAL 4 202 -9.899 4.599 23.109 0.00 0.00 4AKE +ATOM 3148 HG21 VAL 4 202 -9.328 3.940 23.794 0.00 0.00 4AKE +ATOM 3149 HG22 VAL 4 202 -9.177 5.140 22.459 0.00 0.00 4AKE +ATOM 3150 HG23 VAL 4 202 -10.530 3.959 22.455 0.00 0.00 4AKE +ATOM 3151 C VAL 4 202 -10.625 7.718 25.287 0.00 0.00 4AKE +ATOM 3152 O VAL 4 202 -10.499 8.838 24.796 0.00 0.00 4AKE +ATOM 3153 N ALA 4 203 -11.390 7.556 26.383 0.00 0.00 4AKE +ATOM 3154 HN ALA 4 203 -11.460 6.658 26.799 0.00 0.00 4AKE +ATOM 3155 CA ALA 4 203 -12.064 8.652 27.050 0.00 0.00 4AKE +ATOM 3156 HA ALA 4 203 -12.583 9.231 26.298 0.00 0.00 4AKE +ATOM 3157 CB ALA 4 203 -13.094 8.076 28.038 0.00 0.00 4AKE +ATOM 3158 HB1 ALA 4 203 -12.586 7.495 28.838 0.00 0.00 4AKE +ATOM 3159 HB2 ALA 4 203 -13.799 7.404 27.505 0.00 0.00 4AKE +ATOM 3160 HB3 ALA 4 203 -13.677 8.894 28.512 0.00 0.00 4AKE +ATOM 3161 C ALA 4 203 -11.130 9.628 27.776 0.00 0.00 4AKE +ATOM 3162 O ALA 4 203 -11.419 10.819 27.883 0.00 0.00 4AKE +ATOM 3163 N GLU 4 204 -9.969 9.161 28.262 0.00 0.00 4AKE +ATOM 3164 HN GLU 4 204 -9.692 8.212 28.131 0.00 0.00 4AKE +ATOM 3165 CA GLU 4 204 -8.961 10.002 28.876 0.00 0.00 4AKE +ATOM 3166 HA GLU 4 204 -9.444 10.737 29.504 0.00 0.00 4AKE +ATOM 3167 CB GLU 4 204 -8.014 9.173 29.755 0.00 0.00 4AKE +ATOM 3168 HB1 GLU 4 204 -7.055 9.722 29.888 0.00 0.00 4AKE +ATOM 3169 HB2 GLU 4 204 -7.777 8.204 29.263 0.00 0.00 4AKE +ATOM 3170 CG GLU 4 204 -8.577 8.917 31.167 0.00 0.00 4AKE +ATOM 3171 HG1 GLU 4 204 -9.485 8.282 31.139 0.00 0.00 4AKE +ATOM 3172 HG2 GLU 4 204 -8.817 9.875 31.670 0.00 0.00 4AKE +ATOM 3173 CD GLU 4 204 -7.521 8.230 32.017 0.00 0.00 4AKE +ATOM 3174 OE1 GLU 4 204 -6.437 8.853 32.190 0.00 0.00 4AKE +ATOM 3175 OE2 GLU 4 204 -7.788 7.096 32.479 0.00 0.00 4AKE +ATOM 3176 C GLU 4 204 -8.165 10.781 27.842 0.00 0.00 4AKE +ATOM 3177 O GLU 4 204 -7.955 11.980 27.999 0.00 0.00 4AKE +ATOM 3178 N VAL 4 205 -7.767 10.144 26.717 0.00 0.00 4AKE +ATOM 3179 HN VAL 4 205 -7.874 9.150 26.646 0.00 0.00 4AKE +ATOM 3180 CA VAL 4 205 -7.171 10.839 25.574 0.00 0.00 4AKE +ATOM 3181 HA VAL 4 205 -6.290 11.353 25.934 0.00 0.00 4AKE +ATOM 3182 CB VAL 4 205 -6.761 9.906 24.434 0.00 0.00 4AKE +ATOM 3183 HB VAL 4 205 -7.663 9.428 23.986 0.00 0.00 4AKE +ATOM 3184 CG1 VAL 4 205 -5.998 10.702 23.351 0.00 0.00 4AKE +ATOM 3185 HG11 VAL 4 205 -5.106 11.190 23.803 0.00 0.00 4AKE +ATOM 3186 HG12 VAL 4 205 -6.630 11.487 22.889 0.00 0.00 4AKE +ATOM 3187 HG13 VAL 4 205 -5.647 10.017 22.553 0.00 0.00 4AKE +ATOM 3188 CG2 VAL 4 205 -5.835 8.803 24.971 0.00 0.00 4AKE +ATOM 3189 HG21 VAL 4 205 -6.337 8.168 25.727 0.00 0.00 4AKE +ATOM 3190 HG22 VAL 4 205 -4.932 9.257 25.435 0.00 0.00 4AKE +ATOM 3191 HG23 VAL 4 205 -5.497 8.142 24.146 0.00 0.00 4AKE +ATOM 3192 C VAL 4 205 -8.115 11.901 25.023 0.00 0.00 4AKE +ATOM 3193 O VAL 4 205 -7.718 13.037 24.753 0.00 0.00 4AKE +ATOM 3194 N ARG 4 206 -9.425 11.588 24.911 0.00 0.00 4AKE +ATOM 3195 HN ARG 4 206 -9.709 10.635 25.061 0.00 0.00 4AKE +ATOM 3196 CA ARG 4 206 -10.474 12.567 24.655 0.00 0.00 4AKE +ATOM 3197 HA ARG 4 206 -10.302 12.975 23.669 0.00 0.00 4AKE +ATOM 3198 CB ARG 4 206 -11.884 11.912 24.694 0.00 0.00 4AKE +ATOM 3199 HB1 ARG 4 206 -12.051 11.499 25.709 0.00 0.00 4AKE +ATOM 3200 HB2 ARG 4 206 -11.905 11.055 23.987 0.00 0.00 4AKE +ATOM 3201 CG ARG 4 206 -13.033 12.891 24.373 0.00 0.00 4AKE +ATOM 3202 HG1 ARG 4 206 -12.976 13.168 23.300 0.00 0.00 4AKE +ATOM 3203 HG2 ARG 4 206 -12.886 13.831 24.954 0.00 0.00 4AKE +ATOM 3204 CD ARG 4 206 -14.438 12.370 24.688 0.00 0.00 4AKE +ATOM 3205 HD1 ARG 4 206 -14.470 11.920 25.706 0.00 0.00 4AKE +ATOM 3206 HD2 ARG 4 206 -14.749 11.619 23.925 0.00 0.00 4AKE +ATOM 3207 NE ARG 4 206 -15.337 13.569 24.668 0.00 0.00 4AKE +ATOM 3208 HE ARG 4 206 -14.939 14.502 24.810 0.00 0.00 4AKE +ATOM 3209 CZ ARG 4 206 -16.644 13.549 24.397 0.00 0.00 4AKE +ATOM 3210 NH1 ARG 4 206 -17.335 12.418 24.301 0.00 0.00 4AKE +ATOM 3211 HH11 ARG 4 206 -16.864 11.566 24.446 0.00 0.00 4AKE +ATOM 3212 HH12 ARG 4 206 -18.281 12.458 24.001 0.00 0.00 4AKE +ATOM 3213 NH2 ARG 4 206 -17.268 14.704 24.222 0.00 0.00 4AKE +ATOM 3214 HH21 ARG 4 206 -18.167 14.711 23.802 0.00 0.00 4AKE +ATOM 3215 HH22 ARG 4 206 -16.711 15.526 24.344 0.00 0.00 4AKE +ATOM 3216 C ARG 4 206 -10.429 13.759 25.611 0.00 0.00 4AKE +ATOM 3217 O ARG 4 206 -10.400 14.905 25.175 0.00 0.00 4AKE +ATOM 3218 N ALA 4 207 -10.382 13.521 26.933 0.00 0.00 4AKE +ATOM 3219 HN ALA 4 207 -10.398 12.578 27.270 0.00 0.00 4AKE +ATOM 3220 CA ALA 4 207 -10.303 14.556 27.946 0.00 0.00 4AKE +ATOM 3221 HA ALA 4 207 -11.145 15.219 27.795 0.00 0.00 4AKE +ATOM 3222 CB ALA 4 207 -10.406 13.905 29.338 0.00 0.00 4AKE +ATOM 3223 HB1 ALA 4 207 -9.529 13.249 29.528 0.00 0.00 4AKE +ATOM 3224 HB2 ALA 4 207 -11.322 13.277 29.392 0.00 0.00 4AKE +ATOM 3225 HB3 ALA 4 207 -10.460 14.678 30.131 0.00 0.00 4AKE +ATOM 3226 C ALA 4 207 -9.048 15.434 27.898 0.00 0.00 4AKE +ATOM 3227 O ALA 4 207 -9.112 16.636 28.151 0.00 0.00 4AKE +ATOM 3228 N ASP 4 208 -7.866 14.868 27.583 0.00 0.00 4AKE +ATOM 3229 HN ASP 4 208 -7.786 13.871 27.487 0.00 0.00 4AKE +ATOM 3230 CA ASP 4 208 -6.654 15.647 27.382 0.00 0.00 4AKE +ATOM 3231 HA ASP 4 208 -6.547 16.343 28.198 0.00 0.00 4AKE +ATOM 3232 CB ASP 4 208 -5.401 14.761 27.324 0.00 0.00 4AKE +ATOM 3233 HB1 ASP 4 208 -4.494 15.371 27.122 0.00 0.00 4AKE +ATOM 3234 HB2 ASP 4 208 -5.496 14.000 26.518 0.00 0.00 4AKE +ATOM 3235 CG ASP 4 208 -5.184 14.059 28.638 0.00 0.00 4AKE +ATOM 3236 OD1 ASP 4 208 -5.491 14.604 29.739 0.00 0.00 4AKE +ATOM 3237 OD2 ASP 4 208 -4.629 12.938 28.566 0.00 0.00 4AKE +ATOM 3238 C ASP 4 208 -6.709 16.484 26.117 0.00 0.00 4AKE +ATOM 3239 O ASP 4 208 -6.301 17.644 26.108 0.00 0.00 4AKE +ATOM 3240 N LEU 4 209 -7.256 15.935 25.021 0.00 0.00 4AKE +ATOM 3241 HN LEU 4 209 -7.535 14.970 25.030 0.00 0.00 4AKE +ATOM 3242 CA LEU 4 209 -7.516 16.679 23.805 0.00 0.00 4AKE +ATOM 3243 HA LEU 4 209 -6.593 17.142 23.486 0.00 0.00 4AKE +ATOM 3244 CB LEU 4 209 -8.068 15.746 22.715 0.00 0.00 4AKE +ATOM 3245 HB1 LEU 4 209 -8.516 16.347 21.891 0.00 0.00 4AKE +ATOM 3246 HB2 LEU 4 209 -8.877 15.120 23.154 0.00 0.00 4AKE +ATOM 3247 CG LEU 4 209 -7.010 14.830 22.090 0.00 0.00 4AKE +ATOM 3248 HG LEU 4 209 -6.520 14.221 22.887 0.00 0.00 4AKE +ATOM 3249 CD1 LEU 4 209 -7.712 13.888 21.118 0.00 0.00 4AKE +ATOM 3250 HD11 LEU 4 209 -8.231 14.467 20.325 0.00 0.00 4AKE +ATOM 3251 HD12 LEU 4 209 -8.458 13.281 21.670 0.00 0.00 4AKE +ATOM 3252 HD13 LEU 4 209 -6.976 13.208 20.645 0.00 0.00 4AKE +ATOM 3253 CD2 LEU 4 209 -5.942 15.646 21.361 0.00 0.00 4AKE +ATOM 3254 HD21 LEU 4 209 -5.284 16.179 22.080 0.00 0.00 4AKE +ATOM 3255 HD22 LEU 4 209 -6.451 16.401 20.727 0.00 0.00 4AKE +ATOM 3256 HD23 LEU 4 209 -5.306 15.000 20.722 0.00 0.00 4AKE +ATOM 3257 C LEU 4 209 -8.492 17.826 23.992 0.00 0.00 4AKE +ATOM 3258 O LEU 4 209 -8.234 18.939 23.555 0.00 0.00 4AKE +ATOM 3259 N GLU 4 210 -9.620 17.574 24.690 0.00 0.00 4AKE +ATOM 3260 HN GLU 4 210 -9.834 16.635 24.967 0.00 0.00 4AKE +ATOM 3261 CA GLU 4 210 -10.594 18.585 25.069 0.00 0.00 4AKE +ATOM 3262 HA GLU 4 210 -10.983 18.989 24.145 0.00 0.00 4AKE +ATOM 3263 CB GLU 4 210 -11.783 17.915 25.839 0.00 0.00 4AKE +ATOM 3264 HB1 GLU 4 210 -11.790 18.219 26.906 0.00 0.00 4AKE +ATOM 3265 HB2 GLU 4 210 -11.662 16.813 25.805 0.00 0.00 4AKE +ATOM 3266 CG GLU 4 210 -13.136 18.265 25.169 0.00 0.00 4AKE +ATOM 3267 HG1 GLU 4 210 -13.025 18.199 24.073 0.00 0.00 4AKE +ATOM 3268 HG2 GLU 4 210 -13.324 19.330 25.418 0.00 0.00 4AKE +ATOM 3269 CD GLU 4 210 -14.398 17.458 25.500 0.00 0.00 4AKE +ATOM 3270 OE1 GLU 4 210 -14.497 16.225 25.249 0.00 0.00 4AKE +ATOM 3271 OE2 GLU 4 210 -15.374 18.166 25.862 0.00 0.00 4AKE +ATOM 3272 C GLU 4 210 -9.962 19.784 25.794 0.00 0.00 4AKE +ATOM 3273 O GLU 4 210 -10.169 20.939 25.432 0.00 0.00 4AKE +ATOM 3274 N LYS 4 211 -9.068 19.525 26.772 0.00 0.00 4AKE +ATOM 3275 HN LYS 4 211 -8.911 18.572 27.026 0.00 0.00 4AKE +ATOM 3276 CA LYS 4 211 -8.263 20.534 27.453 0.00 0.00 4AKE +ATOM 3277 HA LYS 4 211 -8.936 21.228 27.939 0.00 0.00 4AKE +ATOM 3278 CB LYS 4 211 -7.361 19.848 28.508 0.00 0.00 4AKE +ATOM 3279 HB1 LYS 4 211 -6.533 20.521 28.826 0.00 0.00 4AKE +ATOM 3280 HB2 LYS 4 211 -6.895 18.960 28.027 0.00 0.00 4AKE +ATOM 3281 CG LYS 4 211 -8.128 19.406 29.756 0.00 0.00 4AKE +ATOM 3282 HG1 LYS 4 211 -9.078 18.925 29.424 0.00 0.00 4AKE +ATOM 3283 HG2 LYS 4 211 -8.394 20.301 30.361 0.00 0.00 4AKE +ATOM 3284 CD LYS 4 211 -7.315 18.393 30.572 0.00 0.00 4AKE +ATOM 3285 HD1 LYS 4 211 -6.423 18.893 31.010 0.00 0.00 4AKE +ATOM 3286 HD2 LYS 4 211 -6.950 17.630 29.844 0.00 0.00 4AKE +ATOM 3287 CE LYS 4 211 -8.151 17.703 31.644 0.00 0.00 4AKE +ATOM 3288 HE1 LYS 4 211 -9.167 17.475 31.249 0.00 0.00 4AKE +ATOM 3289 HE2 LYS 4 211 -8.252 18.353 32.542 0.00 0.00 4AKE +ATOM 3290 NZ LYS 4 211 -7.505 16.428 32.020 0.00 0.00 4AKE +ATOM 3291 HZ1 LYS 4 211 -6.563 16.608 32.416 0.00 0.00 4AKE +ATOM 3292 HZ2 LYS 4 211 -7.376 15.838 31.164 0.00 0.00 4AKE +ATOM 3293 HZ3 LYS 4 211 -8.090 15.915 32.708 0.00 0.00 4AKE +ATOM 3294 C LYS 4 211 -7.337 21.397 26.587 0.00 0.00 4AKE +ATOM 3295 O LYS 4 211 -7.040 22.531 26.927 0.00 0.00 4AKE +ATOM 3296 N ILE 4 212 -6.817 20.855 25.470 0.00 0.00 4AKE +ATOM 3297 HN ILE 4 212 -7.067 19.928 25.201 0.00 0.00 4AKE +ATOM 3298 CA ILE 4 212 -5.863 21.557 24.621 0.00 0.00 4AKE +ATOM 3299 HA ILE 4 212 -5.241 22.190 25.237 0.00 0.00 4AKE +ATOM 3300 CB ILE 4 212 -4.947 20.529 23.941 0.00 0.00 4AKE +ATOM 3301 HB ILE 4 212 -5.589 19.723 23.511 0.00 0.00 4AKE +ATOM 3302 CG2 ILE 4 212 -4.112 21.156 22.802 0.00 0.00 4AKE +ATOM 3303 HG21 ILE 4 212 -3.561 22.045 23.172 0.00 0.00 4AKE +ATOM 3304 HG22 ILE 4 212 -4.763 21.462 21.955 0.00 0.00 4AKE +ATOM 3305 HG23 ILE 4 212 -3.378 20.421 22.415 0.00 0.00 4AKE +ATOM 3306 CG1 ILE 4 212 -4.015 19.889 25.004 0.00 0.00 4AKE +ATOM 3307 HG11 ILE 4 212 -4.590 19.704 25.939 0.00 0.00 4AKE +ATOM 3308 HG12 ILE 4 212 -3.208 20.612 25.254 0.00 0.00 4AKE +ATOM 3309 CD ILE 4 212 -3.399 18.551 24.573 0.00 0.00 4AKE +ATOM 3310 HD1 ILE 4 212 -2.818 18.653 23.634 0.00 0.00 4AKE +ATOM 3311 HD2 ILE 4 212 -4.200 17.798 24.412 0.00 0.00 4AKE +ATOM 3312 HD3 ILE 4 212 -2.721 18.166 25.366 0.00 0.00 4AKE +ATOM 3313 C ILE 4 212 -6.568 22.501 23.640 0.00 0.00 4AKE +ATOM 3314 O ILE 4 212 -6.027 23.525 23.221 0.00 0.00 4AKE +ATOM 3315 N LEU 4 213 -7.821 22.174 23.256 0.00 0.00 4AKE +ATOM 3316 HN LEU 4 213 -8.261 21.371 23.652 0.00 0.00 4AKE +ATOM 3317 CA LEU 4 213 -8.565 22.897 22.240 0.00 0.00 4AKE +ATOM 3318 HA LEU 4 213 -7.879 23.473 21.639 0.00 0.00 4AKE +ATOM 3319 CB LEU 4 213 -9.298 21.903 21.301 0.00 0.00 4AKE +ATOM 3320 HB1 LEU 4 213 -9.802 22.471 20.489 0.00 0.00 4AKE +ATOM 3321 HB2 LEU 4 213 -10.084 21.373 21.883 0.00 0.00 4AKE +ATOM 3322 CG LEU 4 213 -8.383 20.834 20.662 0.00 0.00 4AKE +ATOM 3323 HG LEU 4 213 -7.903 20.260 21.490 0.00 0.00 4AKE +ATOM 3324 CD1 LEU 4 213 -9.217 19.842 19.837 0.00 0.00 4AKE +ATOM 3325 HD11 LEU 4 213 -9.729 20.372 19.006 0.00 0.00 4AKE +ATOM 3326 HD12 LEU 4 213 -9.989 19.372 20.483 0.00 0.00 4AKE +ATOM 3327 HD13 LEU 4 213 -8.569 19.047 19.415 0.00 0.00 4AKE +ATOM 3328 CD2 LEU 4 213 -7.262 21.437 19.802 0.00 0.00 4AKE +ATOM 3329 HD21 LEU 4 213 -6.699 22.213 20.360 0.00 0.00 4AKE +ATOM 3330 HD22 LEU 4 213 -7.675 21.893 18.879 0.00 0.00 4AKE +ATOM 3331 HD23 LEU 4 213 -6.537 20.650 19.519 0.00 0.00 4AKE +ATOM 3332 C LEU 4 213 -9.570 23.902 22.793 0.00 0.00 4AKE +ATOM 3333 O LEU 4 213 -9.487 25.098 22.459 0.00 0.00 4AKE +ATOM 3334 N GLY 4 214 -10.550 23.466 23.598 0.00 0.00 4AKE +ATOM 3335 HN GLY 4 214 -10.549 22.531 23.973 0.00 0.00 4AKE +ATOM 3336 CA GLY 4 214 -11.723 24.241 23.993 0.00 0.00 4AKE +ATOM 3337 HA1 GLY 4 214 -11.917 25.000 23.245 0.00 0.00 4AKE +ATOM 3338 HA2 GLY 4 214 -11.537 24.649 24.974 0.00 0.00 4AKE +ATOM 3339 C GLY 4 214 -12.977 23.345 24.080 0.00 0.00 4AKE +ATOM 3340 OT1 GLY 4 214 -14.109 23.822 23.833 0.00 0.00 4AKE +ATOM 3341 OT2 GLY 4 214 -12.836 22.125 24.355 0.00 0.00 4AKE From 36c6fbc9b578f41bf9b99f50092514e7ae89fa07 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Wed, 30 Oct 2019 20:00:14 +1100 Subject: [PATCH 05/26] fixed formatting --- package/MDAnalysis/core/topology.py | 3 ++- package/MDAnalysis/core/topologyattrs.py | 1 - package/MDAnalysis/core/universe.py | 4 +++- 3 files changed, 5 insertions(+), 3 deletions(-) diff --git a/package/MDAnalysis/core/topology.py b/package/MDAnalysis/core/topology.py index 8a151eb7e37..feeab4b2072 100644 --- a/package/MDAnalysis/core/topology.py +++ b/package/MDAnalysis/core/topology.py @@ -582,4 +582,5 @@ def add_Segment(self, **new_attrs): newval = new_attrs[attr.singular] attr.values = np.concatenate([attr.values, np.array([newval])]) - return segidx \ No newline at end of file + return segidx + \ No newline at end of file diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index 3adeb73b1d9..619592fceaa 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1758,7 +1758,6 @@ def add_bonds(self, values, types=None, guessed=True, order=None): pass def delete_bonds(self, values): - # values = set(tuple(v) for v in values) clean = [] for v in values: if v[0] > v[-1]: diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index c92bfa1b659..816dff94031 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1099,15 +1099,16 @@ def add_TopologyObjects(self, values, type=None, types=None, guessed=False, self.refresh_fragments() - def add_Bond(self, value, types=None, guessed=None, order=None): self.add_TopologyObject(value, type='bonds', types=types, guessed=guessed, order=order) + def add_Bonds(self, values, types=None, guessed=None, order=None): self.add_TopologyObjects(values, type='bonds', types=types, guessed=guessed, order=order) + def delete_TopologyObject(self, value, type=None): """Delete a TopologyObject from this Universe @@ -1146,6 +1147,7 @@ def delete_TopologyObject(self, value, type=None): if type == 'bonds': self.refresh_fragments() + def delete_TopologyObjects(self, values, type=None): """Delete TopologyObjects from this Universe From 292c0a9782ab3cc99652fbf827e078d9c241837a Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Thu, 31 Oct 2019 09:21:20 +1100 Subject: [PATCH 06/26] removed singular functions and added public convenience methods --- package/CHANGELOG | 2 + package/MDAnalysis/core/topologyattrs.py | 24 +- package/MDAnalysis/core/universe.py | 279 ++++++++---------- .../MDAnalysisTests/core/test_universe.py | 264 ++++------------- 4 files changed, 204 insertions(+), 365 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 6b12ec8651a..3aa0b774a95 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -54,6 +54,8 @@ Enhancements * Read TPR files from Gromacs 2020 (Issue #2412 and #2428) * Added analysis.align.AverageStructure to get the average structure of an out-of-memory trajectory (Issue #2039) + * Added _add_TopologyObjects, _delete_TopologyObjects, and public convenience + methods to Universe. (PR #2382) Changes * The fasta2select now always assumes that the gap character in a sequence diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index 619592fceaa..bd9a4bd7553 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1650,14 +1650,19 @@ def check_values(func): """ @functools.wraps(func) def wrapper(self, values, **kwargs): - values = [tuple(x) for x in values] if not all(len(x) == self._n_atoms and all(isinstance(y, (int, np.integer)) for y in x) for x in values): raise ValueError(("{} must be an iterable of tuples with {}" " atom indices").format(self.attrname, self._n_atoms)) - return func(self, values, **kwargs) + clean = [] + for v in values: + if v[0] > v[-1]: + v = v[::-1] + clean.append(tuple(v)) + + return func(self, clean, **kwargs) return wrapper class _Connection(AtomAttr): @@ -1740,12 +1745,6 @@ def add_bonds(self, values, types=None, guessed=True, order=None): existing = set(self.values) for v, t, g, o in zip(values, types, guessed, order): - # We always want the first index - # to be less than the last - # eg (0, 1) not (1, 0) - # and (4, 10, 8) not (8, 10, 4) - if v[0] > v[-1]: - v = v[::-1] if v not in existing: self.values.append(v) self.types.append(t) @@ -1757,14 +1756,9 @@ def add_bonds(self, values, types=None, guessed=True, order=None): except KeyError: pass + @check_values def delete_bonds(self, values): - clean = [] - for v in values: - if v[0] > v[-1]: - v = v[::-1] - clean.append(tuple(v)) - - to_check = set(clean) & set(self.values) + to_check = set(values) & set(self.values) idx = [self.values.index(v) for v in to_check] for i in sorted(idx, reverse=True): del self.values[i] diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index 816dff94031..9a59fd04e52 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -994,80 +994,29 @@ def add_Segment(self, **attrs): # return the new segment return self.segments[segidx] - def add_TopologyObject(self, value, type=None, types=None, guessed=False, - order=None): - """Add a new TopologyObject to this Universe - - Parameters - ---------- - value : tuple of ints, AtomGroup, or TopologyObject - A tuple of atom indices, or an appropriately-sized AtomGroup, - or a TopologyObject. If value is a TopologyObject, all other - keywords are ignored. - type : {'bonds', 'angles', 'dihedrals', 'impropers'} (optional) - The type of TopologyObject to add. If this is not provided and - ``value`` is not a TopologyObject, it is guessed from the number - of atoms. - types : types (optional) - guessed : bool (optional) - Whether this connection has been guessed. - order : int (optional) - """ - if isinstance(value, TopologyObject): - type = value.btype + 's' - order = value.order - guessed = value.is_guessed - try: - types = value.type - except AttributeError: - types = None - value = value.indices - elif isinstance(value, AtomGroup): - value = value.indices - - if type is None: - try: - type = {2: 'bonds', - 3: 'angles'}[len(value)] - except KeyError: - raise ValueError('TopologyObject type must be specified for four atoms') - elif not type.endswith('s'): - type += 's' - - try: - attr = getattr(self._topology, type) - except AttributeError: - self.add_TopologyAttr(type, []) - attr = getattr(self._topology, type) - - attr.add_bonds([value], types=types, guessed=guessed, order=order) - if type == 'bonds': - self.refresh_fragments() - - def add_TopologyObjects(self, values, type=None, types=None, guessed=False, + def _add_TopologyObjects(self, object_type, values, types=None, guessed=False, order=None): """Add new TopologyObjects to this Universe Parameters ---------- + object_type : {'bonds', 'angles', 'dihedrals', 'impropers'} + The type of TopologyObject to add. values : iterable of tuples, AtomGroups, or TopologyObjects An iterable of: tuples of atom indices, or AtomGroups, - or TopologyObjects. If every value is a TopologyObject, all other + or TopologyObjects. If every value is a TopologyObject, all keywords are ignored. - type : {'bonds', 'angles', 'dihedrals', 'impropers'} (optional) - The type of TopologyObject to add. If this is not provided and - ``value`` is not a TopologyObject, it is guessed from the number - of atoms. types : types (optional) + Type of bond/angle/dihedral/improper, or atom types guessed : bool (optional) - Whether these connections has been guessed. + Whether these connections have been guessed. order : int (optional) + Bond order """ values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) else x for x in values] if all(isinstance(x, TopologyObject) for x in values): first = values[0] - type = first.btype + 's' try: types = value.type except AttributeError: @@ -1075,125 +1024,159 @@ def add_TopologyObjects(self, values, type=None, types=None, guessed=False, guessed = first.is_guessed order = first.order - if len(set(len(x) for x in values)) == 1: - if type is None: - try: - type = {2: 'bonds', - 3: 'angles'}[len(values[0])] - except KeyError: - raise ValueError('TopologyObject type must be specified') - else: - raise ValueError('Cannot pass in multiple kinds of TopologyObjects') - - if not type.endswith('s'): - type += 's' - try: - attr = getattr(self._topology, type) + attr = getattr(self._topology, object_type) except AttributeError: - self.add_TopologyAttr(type, []) - attr = getattr(self._topology, type) + self.add_TopologyAttr(object_type, []) + attr = getattr(self._topology, object_type) attr.add_bonds(values, types=types, guessed=guessed, order=order) - if type == 'bonds': - self.refresh_fragments() - - - def add_Bond(self, value, types=None, guessed=None, order=None): - self.add_TopologyObject(value, type='bonds', types=types, - guessed=guessed, order=order) - - def add_Bonds(self, values, types=None, guessed=None, order=None): - self.add_TopologyObjects(values, type='bonds', types=types, + def add_Bonds(self, values, types=None, guessed=False, order=None): + """Add new Bonds to this Universe and recreate fragments. + + Parameters + ---------- + values : iterable of tuples, AtomGroups, or Bonds + An iterable of: tuples of atom indices, or AtomGroups, + or Bonds. If every value is a Bond, all + keywords are ignored. + types : types (optional, default None) + Type of bond, or atom types + guessed : bool (optional, default False) + Whether these bonds have been guessed. + order : int (optional, default None) + Bond order + """ + self._add_TopologyObjects('bonds', values, types=types, guessed=guessed, order=order) + self.refresh_fragments() + def add_Angles(self, values, types=None, guessed=False, order=None): + """Add new Angles to this Universe. - def delete_TopologyObject(self, value, type=None): - """Delete a TopologyObject from this Universe + Parameters + ---------- + values : iterable of tuples, AtomGroups, or Angles + An iterable of: tuples of atom indices, or AtomGroups, + or Angles. If every value is a Angle, all + keywords are ignored. + types : types (optional, default None) + Type of angle, or atom types + guessed : bool (optional, default False) + Whether these angles have been guessed. + order : int (optional, default None) + Bond order. + """ + self._add_TopologyObjects('angles', values, types=types, + guessed=guessed, order=order) + + def add_Dihedrals(self, values, types=None, guessed=False, order=None): + """Add new Dihedrals to this Universe. Parameters ---------- - value : tuple of ints, AtomGroup, or TopologyObject - A tuple of atom indices, or an appropriately-sized AtomGroup, - or a TopologyObject. If value is a TopologyObject, ``type`` - is ignored. - type : {'bonds', 'angles', 'dihedrals', 'impropers'} (optional) - The type of TopologyObject to remove. If this is not provided and - ``value`` is not a TopologyObject, it is guessed from the number - of atoms. + values : iterable of tuples, AtomGroups, or Dihedrals + An iterable of: tuples of atom indices, or AtomGroups, + or Dihedrals. If every value is a Dihedral, all + keywords are ignored. + types : types (optional, default None) + Type of dihedral, or atom types + guessed : bool (optional, default False) + Whether these dihedrals have been guessed. + order : int (optional, default None) + Bond order. """ - if isinstance(value, TopologyObject): - type = value.btype + 's' - value = value.indices - elif isinstance(value, AtomGroup): - value = value.indices - - if type is None: - try: - type = {2: 'bonds', - 3: 'angles'}[len(value)] - except KeyError: - raise ValueError('TopologyObject type must be specified for four atoms') - elif not type.endswith('s'): - type += 's' + self._add_TopologyObjects('dihedrals', values, types=types, + guessed=guessed, order=order) + + def add_Impropers(self, values, types=None, guessed=False, order=None): + """Add new Impropers to this Universe. - try: - attr = getattr(self._topology, type) - except AttributeError: - raise ValueError('There are no {} to delete'.format(type)) - - attr.delete_bonds([value]) - if type == 'bonds': - self.refresh_fragments() + Parameters + ---------- + values : iterable of tuples, AtomGroups, or Impropers + An iterable of: tuples of atom indices, or AtomGroups, + or Impropers. If every value is an Improper, all + keywords are ignored. + types : types (optional, default None) + Type of improper dihedrals, or atom types + guessed : bool (optional, default False) + Whether these improper dihedrals have been guessed. + order : int (optional, default None) + Bond order. + """ + self._add_TopologyObjects('impropers', values, types=types, + guessed=guessed, order=order) + - def delete_TopologyObjects(self, values, type=None): + + def _delete_TopologyObjects(self, object_type, values): """Delete TopologyObjects from this Universe Parameters ---------- + object_type : {'bonds', 'angles', 'dihedrals', 'impropers'} + The type of TopologyObject to add. values : iterable of tuples, AtomGroups, or TopologyObjects An iterable of: tuples of atom indices, or AtomGroups, - or TopologyObjects. If every value is a TopologyObject, ``type`` - is ignored - type : {'bonds', 'angles', 'dihedrals', 'impropers'} (optional) - The type of TopologyObject to add. If this is not provided and - ``values`` are not all TopologyObjects, it is guessed from the number - of atoms. + or TopologyObjects. """ values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) else x for x in values] - if all(isinstance(x, TopologyObject) for x in values): - first = values[0] - type = first.btype + 's' - try: - types = value.type - except AttributeError: - types = None - guessed = first.is_guessed - order = first.order - - if len(set(len(x) for x in values)) == 1: - if type is None: - try: - type = {2: 'bonds', - 3: 'angles'}[len(values[0])] - except KeyError: - raise ValueError('TopologyObject type must be specified') - else: - raise ValueError('Cannot pass in multiple kinds of TopologyObjects') - if not type.endswith('s'): - type += 's' try: - attr = getattr(self._topology, type) + attr = getattr(self._topology, object_type) except AttributeError: - raise ValueError('There are no {} to delete'.format(type)) + raise ValueError('There are no {} to delete'.format(object_type)) attr.delete_bonds(values) - if type == 'bonds': - self.refresh_fragments() + + def delete_Bonds(self, values): + """Delete Bonds from this Universe and recreate fragments. + + Parameters + ---------- + values : iterable of tuples, AtomGroups, or Bonds + An iterable of: tuples of atom indices, or AtomGroups, + or Bonds. + """ + self._delete_TopologyObjects('bonds', values) + self.refresh_fragments() + + def delete_Angles(self, values): + """Delete Angles from this Universe. + + Parameters + ---------- + values : iterable of tuples, AtomGroups, or Angles + An iterable of: tuples of atom indices, or AtomGroups, + or Angles. + """ + self._delete_TopologyObjects('angles', values) + + def delete_Dihedrals(self, values): + """Delete Dihedrals from this Universe. + + Parameters + ---------- + values : iterable of tuples, AtomGroups, or Dihedrals + An iterable of: tuples of atom indices, or AtomGroups, + or Dihedrals. + """ + self._delete_TopologyObjects('dihedrals', values) + + def delete_Impropers(self, values): + """Delete Impropers from this Universe. + + Parameters + ---------- + values : iterable of tuples, AtomGroups, or Impropers + An iterable of: tuples of atom indices, or AtomGroups, + or Impropers. + """ + self._delete_TopologyObjects('impropers', values) # TODO: Maybe put this as a Bond attribute transplant diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index 3cffdeeb2d6..28e02c8d3ff 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -663,244 +663,104 @@ def test_add_connection(self, universe, attr, values): def add_connection_error(self, universe, attr, values): with pytest.raises(ValueError): universe.add_TopologyAttr(attr, values) - -class TestAddTopologyObject(object): - @pytest.fixture() - def universe(self): - return make_Universe() - - def test_notype_fail(self, universe): - with pytest.raises(ValueError): - universe.add_TopologyObject('silly') - - def test_wrong_number_of_atoms_fail(self, universe): - with pytest.raises(ValueError): - universe.add_TopologyObject((0, 1, 2), type='bonds') - - @pytest.mark.parametrize( - 'attr,value', ( - ('bonds', (0, 1)), - ('angle', (2, 1, 2)), - ('dihedral', (1, 2, 3, 4)), - ('impropers', (1, 2, 3, 4)) - ) - ) - def test_add_index(self, universe, attr, value): - universe.add_TopologyObject(value, type=attr) - if not attr.endswith('s'): - attr += 's' - assert hasattr(universe, attr) - attrgroup = getattr(universe, attr) - assert len(attrgroup) == 1 - - def test_add_bond(self, universe): - bond = universe.atoms[:2].bond - universe.add_TopologyObject(bond) - assert len(universe.bonds) == 1 - assert tuple(universe.bonds[0].indices) == (0, 1) - - def test_add_improper(self, universe): - improper = universe.atoms[:4].improper - universe.add_TopologyObject(improper) - assert len(universe.impropers) == 1 - assert tuple(universe.impropers[0].indices) == (0, 1, 2, 3) - - def test_add_atomgroup(self, universe): - universe.add_TopologyObject(universe.atoms[:3]) - assert len(universe.angles) == 1 - assert tuple(universe.angles[0].indices) == (0, 1, 2) - - def test_add_atomgroup_notype_error(self, universe): - with pytest.raises(ValueError): - universe.add_TopologyObject(universe.atoms[:4]) - - def test_add_atomgroup_type_error(self, universe): - with pytest.raises(ValueError): - universe.add_TopologyObject(universe.atoms[:4], type='angle') - - def add_bond_refresh_fragments(self, universe): - universe.add_TopologyObject(universe.atoms[:2]) - assert len(universe.atoms.fragments) == len(universe.atoms)-1 - universe.add_TopologyObject(universe.atoms[2:4]) - assert len(universe.atoms.fragments) == len(universe.atoms)-2 class TestAddTopologyObjects(object): @pytest.fixture() def universe(self): return make_Universe() - - @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [(1, 0), (1, 2)]), - ('bond', [[1, 0], [1, 2]]), - ('bonds', set([(1, 0), (1, 2)])), - ('angles', [(1, 0, 2), (1, 2, 3), (2, 1, 4)]), - ('angle', [(1, 0, 2), (1, 2, 3), (2, 1, 4)]), - ('dihedrals', [[1, 2, 3, 1], (3, 1, 5, 2)]), - ('impropers', [[1, 2, 3, 1], (3, 1, 5, 2)]), - ) - ) - def test_add_indices(self, universe, attr, values): - universe.add_TopologyObjects(values, type=attr) - if not attr.endswith('s'): - attr += 's' - assert hasattr(universe, attr) - attrgroup = getattr(universe, attr) - assert len(attrgroup) == len(values) - def test_add_topologyobjects(self, universe): - indices = [(0, 1, 2), (2, 3, 0), (4, 2, 1)] - angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] - universe.add_TopologyObjects(angles) - assert len(universe.angles) == len(indices) - - def add_topologyobjects_notype_error(self, universe): - indices = [(0, 1, 2), (2, 3, 0), (4, 2, 1)] - angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] - mixed = angles + [(4, 5, 1)] - with pytest.raises(ValueError): - universe.add_TopologyObjects(mixed) + def test_add_bond_indices(self, universe): + idx = [(1, 0), (1, 2)] + + assert not hasattr(universe, 'bonds') + universe.add_Bonds(idx) + assert len(universe.bonds) == len(idx) - def add_mixed_topologyobjects_type(self, universe): - indices = [(0, 1, 2), (2, 3, 0), (4, 2, 1)] - angles = [universe.atoms[i, j, k].angle for i, j, k in indices] - mixed = angles + [(4, 5, 1)] - universe.add_TopologyObjects(mixed, type='angle') - assert len(universe.angles) == len(indices) + 1 + def test_add_dihedrals(self, universe): + idx = [[1, 2, 3, 1], [3, 1, 5, 2]] + dih = [universe.atoms[i].dihedral for i in idx] + + assert not hasattr(universe, 'dihedrals') + universe.add_Dihedrals(dih) + assert len(universe.dihedrals) == len(idx) - def add_mixed_topologyobjects_error(self, universe): + def test_add_atomgroups(self, universe): + idx = [[1, 2, 3, 1], [3, 1, 5, 2], [3, 1, 5, 2]] + imp = [universe.atoms[i] for i in idx] + + assert not hasattr(universe, 'impropers') + universe.add_Impropers(imp) + assert len(universe.impropers) == 2 + + def add_angles_wrong_number_of_atoms_error(self, universe): indices = [(0, 1, 2), (2, 3, 0), (4, 1)] with pytest.raises(ValueError): - universe.add_TopologyObjects(indices, type='angles') + universe.add_Angles(indices) + def add_bonds_refresh_fragments(self, universe): + assert not hasattr(universe.atoms, 'fragments') -class TestDeleteTopologyObject(object): - @pytest.fixture() - def universe(self): - TOP = {'bonds': [(0, 1), (2, 3), (3, 4), (4, 5), (7, 8)], - 'angles': [(0, 1, 2), (3, 4, 5), (8, 2, 4)], - 'dihedrals': [(9, 2, 3, 4), (1, 3, 4, 2)], - 'impropers': [(1, 3, 5, 2), (1, 6, 7, 2), (5, 3, 4, 2)]} - u = make_Universe() - for attr, values in TOP.items(): - u.add_TopologyObjects(values, type=attr) - return u - - def test_notype_fail(self, universe): - with pytest.raises(ValueError): - universe.delete_TopologyObject('silly') - - def test_wrong_number_of_atoms_nofail(self, universe): - n_bonds = len(universe.bonds) - universe.delete_TopologyObject((0, 1, 2), type='bonds') - assert len(universe.bonds) == n_bonds - - @pytest.mark.parametrize( - 'attr,value', ( - ('bonds', (0, 1)), - ('angles', (0, 1, 2)), - ('dihedrals', (4, 3, 2, 9)), - ('impropers', (1, 3, 5, 2)) - ) - ) - def test_delete_index(self, universe, attr, value): - n_attr = len(getattr(universe, attr)) - universe.delete_TopologyObject(value, type=attr) - if not attr.endswith('s'): - attr += 's' - assert hasattr(universe, attr) - attrgroup = getattr(universe, attr) - assert len(attrgroup) == n_attr-1 + universe.add_Bonds([universe.atoms[:2]]) + assert len(universe.atoms.fragments) == len(universe.atoms)-1 - def test_delete_bond(self, universe): - assert tuple(universe.bonds[0].indices) == (0, 1) - n_bonds = len(universe.bonds) - bond = universe.atoms[:2].bond - universe.delete_TopologyObject(bond) - assert len(universe.bonds) == n_bonds-1 - assert tuple(universe.bonds[0].indices) != (0, 1) - - def test_delete_improper(self, universe): - n_impropers = len(universe.impropers) - improper = universe.atoms[[1, 3, 5, 2]].improper - universe.delete_TopologyObject(improper) - assert len(universe.impropers) == n_impropers-1 - - def test_delete_atomgroup(self, universe): - assert tuple(universe.angles[0].indices) == (0, 1, 2) - n_angles = len(universe.angles) - universe.delete_TopologyObject(universe.atoms[:3]) - assert len(universe.angles) == n_angles-1 - assert tuple(universe.angles[0].indices) != (0, 1, 2) - - def test_delete_atomgroup_notype_error(self, universe): - with pytest.raises(ValueError): - universe.delete_TopologyObject(universe.atoms[:4]) - - def test_delete_atomgroup_type_noerror(self, universe): - n_attr = len(universe.angles) - universe.delete_TopologyObject(universe.atoms[:4], type='angle') - assert len(universe.angles) == n_attr - - def delete_bond_refresh_fragments(self, universe): - n_fragments = len(universe.atoms.fragments) - universe.delete_TopologyObject(universe.atoms[[2, 3]]) - assert len(universe.atoms.fragments) == n_fragments + 1 + universe.add_Bonds([universe.atoms[2:4]]) + assert len(universe.atoms.fragments) == len(universe.atoms)-2 class TestDeleteTopologyObjects(object): + + TOP = {'bonds': [(0, 1), (2, 3), (3, 4), (4, 5), (7, 8)], + 'angles': [(0, 1, 2), (3, 4, 5), (8, 2, 4)], + 'dihedrals': [(9, 2, 3, 4), (1, 3, 4, 2)], + 'impropers': [(1, 3, 5, 2), (1, 6, 7, 2), (5, 3, 4, 2)]} + @pytest.fixture() def universe(self): - TOP = {'bonds': [(0, 1), (2, 3), (3, 4), (4, 5), (7, 8)], - 'angles': [(0, 1, 2), (3, 4, 5), (8, 2, 4)], - 'dihedrals': [(9, 2, 3, 4), (1, 3, 4, 2)], - 'impropers': [(1, 3, 5, 2), (1, 6, 7, 2), (5, 3, 4, 2)]} u = make_Universe() - for attr, values in TOP.items(): - u.add_TopologyObjects(values, type=attr) + for attr, values in self.TOP.items(): + u._add_TopologyObjects(attr, values) return u - @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [(1, 0), (2, 3)]), - ('bonds', set([(1, 0), (2, 3)])), - ('angles', [(2, 1, 0), (3, 4, 5)]), - ('dihedrals', [[9, 2, 3, 4]]), - ('impropers', [[1, 3, 5, 2], (5, 3, 4, 2)]), - ) - ) - def test_delete_indices(self, universe, attr, values): - n_attr = len(getattr(universe, attr)) - universe.delete_TopologyObjects(values, type=attr) - if not attr.endswith('s'): - attr += 's' - attrgroup = getattr(universe, attr) - assert len(attrgroup) == n_attr-len(values) + def test_delete_bond_indices(self, universe): + assert len(universe.bonds) == 5 + universe.delete_Bonds([(0, 1), (2, 3)]) + assert len(universe.bonds) == 3 - def test_delete_topologyobjects(self, universe): + def test_delete_angles(self, universe): indices = [(0, 1, 2), (3, 4, 5)] angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] - universe.delete_TopologyObjects(angles) + + assert len(universe.angles) == 3 + universe.delete_Angles(angles) assert len(universe.angles) == 1 - def delete_topologyobjects_notype_error(self, universe): - indices = [(0, 1, 2), (2, 3, 0), (4, 2, 1)] - angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] - mixed = angles + [(4, 5, 1)] - with pytest.raises(ValueError): - universe.delete_TopologyObjects(mixed) + def test_delete_atomgroups(self, universe): + assert len(universe.dihedrals) == 2 + ag = universe.atoms[[1, 3, 4, 2]] + universe.delete_Dihedrals([ag]) + assert len(universe.dihedrals) == 1 def delete_mixed_topologyobjects_type(self, universe): mixed = [universe.atoms[[0, 1, 2]].angle, (3, 4, 5)] - universe.delete_TopologyObjects(mixed, type='angle') + universe.delete_Angles(mixed) assert len(universe.angles) == 1 + def delete_angles_wrong_number_of_atoms_error(self, universe): + indices = [(0, 1, 2), (2, 3, 0), (4, 1)] + with pytest.raises(ValueError): + universe.delete_Angles(indices) + def ignore_topologyobjects_not_in_universe(self, universe): n_bonds = len(universe.bonds) bonds = [(0, 1), (99, 100), (22, 2)] - universe.delete_TopologyObjects(bonds, type='bonds') + universe.delete_Bonds(bonds) assert len(universe.bonds) == n_bonds-1 + def delete_bonds_refresh_fragments(self, universe): + n_fragments = len(universe.atoms.fragments) + universe.delete_Bonds([universe.atoms[[2, 3]]]) + assert len(universe.atoms.fragments) == n_fragments + 1 + class TestAllCoordinatesKwarg(object): @pytest.fixture(scope='class') def u_GRO_TRR(self): From 0ad773dd9d57d32e123662921e992f8a2771ce95 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 1 Nov 2019 15:56:21 +1100 Subject: [PATCH 07/26] added args to check_values wrapper --- package/MDAnalysis/core/topologyattrs.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index bd9a4bd7553..de820f6cf4d 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1649,7 +1649,7 @@ def check_values(func): atom indices and coerces them to tuples of ints. """ @functools.wraps(func) - def wrapper(self, values, **kwargs): + def wrapper(self, values, *args, **kwargs): if not all(len(x) == self._n_atoms and all(isinstance(y, (int, np.integer)) for y in x) for x in values): @@ -1662,7 +1662,7 @@ def wrapper(self, values, **kwargs): v = v[::-1] clean.append(tuple(v)) - return func(self, clean, **kwargs) + return func(self, clean, *args, **kwargs) return wrapper class _Connection(AtomAttr): From 85e253b297dc7f8bbfcdfd3459953a4e5d64e200 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Fri, 1 Nov 2019 17:08:32 +1100 Subject: [PATCH 08/26] added SymmetricConnection --- package/CHANGELOG | 3 +- package/MDAnalysis/core/topologyattrs.py | 81 ++++++++++++------- .../core/test_topologyattrs.py | 8 +- .../MDAnalysisTests/core/test_universe.py | 3 +- 4 files changed, 62 insertions(+), 33 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 3aa0b774a95..0bd881d9fad 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -55,7 +55,8 @@ Enhancements * Added analysis.align.AverageStructure to get the average structure of an out-of-memory trajectory (Issue #2039) * Added _add_TopologyObjects, _delete_TopologyObjects, and public convenience - methods to Universe. (PR #2382) + methods to Universe. Added type and order checking to Bonds/Angles/Dihedrals + and type checking to Impropers. (PR #2382) Changes * The fasta2select now always assumes that the gap character in a sequence diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index de820f6cf4d..b481b3919ed 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1643,32 +1643,10 @@ def _get_named_segment(group, segid): transplants[SegmentGroup].append( ('_get_named_segment', _get_named_segment)) -def check_values(func): - """ - Checks values passed to _Connection methods for appropriate number of - atom indices and coerces them to tuples of ints. - """ - @functools.wraps(func) - def wrapper(self, values, *args, **kwargs): - if not all(len(x) == self._n_atoms - and all(isinstance(y, (int, np.integer)) for y in x) - for x in values): - raise ValueError(("{} must be an iterable of tuples with {}" - " atom indices").format(self.attrname, - self._n_atoms)) - clean = [] - for v in values: - if v[0] > v[-1]: - v = v[::-1] - clean.append(tuple(v)) - - return func(self, clean, *args, **kwargs) - return wrapper class _Connection(AtomAttr): """Base class for connectivity between atoms""" - @check_values def __init__(self, values, types=None, guessed=False, order=None): self.values = values if types is None: @@ -1706,8 +1684,8 @@ def _bondDict(self): # to be less than the last # eg (0, 1) not (1, 0) # and (4, 10, 8) not (8, 10, 4) - if b[0] > b[-1]: - b = b[::-1] + # if b[0] > b[-1]: + # b = b[::-1] for a in b: bd[a].append((b, t, g, o)) return bd @@ -1734,7 +1712,6 @@ def get_atoms(self, ag): guessed, order) - @check_values def add_bonds(self, values, types=None, guessed=True, order=None): if types is None: types = itertools.cycle((None,)) @@ -1756,7 +1733,6 @@ def add_bonds(self, values, types=None, guessed=True, order=None): except KeyError: pass - @check_values def delete_bonds(self, values): to_check = set(values) & set(self.values) idx = [self.values.index(v) for v in to_check] @@ -1773,9 +1749,35 @@ def delete_bonds(self, values): except KeyError: pass +def check_values(func): + """ + Checks values passed to _Connection methods for appropriate number of + atom indices and coerces them to tuples of ints. + """ + @functools.wraps(func) + def wrapper(self, values, *args, **kwargs): + if not all(len(x) == self._n_atoms + and all(isinstance(y, (int, np.integer)) for y in x) + for x in values): + raise ValueError(("{} must be an iterable of tuples with {}" + " atom indices").format(self.attrname, + self._n_atoms)) + clean = [] + for v in values: + if v[0] > v[-1]: + v = v[::-1] + clean.append(tuple(v)) + + return func(self, clean, *args, **kwargs) + return wrapper +class _SymmetricConnection(_Connection): + __init__ = check_values(_Connection.__init__) + add_bonds = check_values(_Connection.add_bonds) + delete_bonds = check_values(_Connection.delete_bonds) -class Bonds(_Connection): + +class Bonds(_SymmetricConnection): """Bonds between two atoms Must be initialised by a list of zero based tuples. @@ -1928,7 +1930,7 @@ def n_fragments(self): n_fragments.__doc__))) -class Angles(_Connection): +class Angles(_SymmetricConnection): """Angles between three atoms Initialise with a list of 3 long tuples @@ -1942,13 +1944,29 @@ class Angles(_Connection): _n_atoms = 3 -class Dihedrals(_Connection): +class Dihedrals(_SymmetricConnection): """A connection between four sequential atoms""" attrname = 'dihedrals' singular = 'dihedrals' transplants = defaultdict(list) _n_atoms = 4 +def check_types(func): + """ + Checks values passed to _Connection methods for appropriate number of + atom indices and coerces them to tuples of ints. + """ + @functools.wraps(func) + def wrapper(self, values, *args, **kwargs): + if not all(len(x) == self._n_atoms + and all(isinstance(y, (int, np.integer)) for y in x) + for x in values): + raise ValueError(("{} must be an iterable of tuples with {}" + " atom indices").format(self.attrname, + self._n_atoms)) + clean = [tuple(v) for v in values] + return func(self, clean, *args, **kwargs) + return wrapper class Impropers(_Connection): """An imaginary dihedral between four atoms""" @@ -1956,3 +1974,8 @@ class Impropers(_Connection): singular = 'impropers' transplants = defaultdict(list) _n_atoms = 4 + + __init__ = check_types(_Connection.__init__) + add_bonds = check_types(_Connection.add_bonds) + delete_bonds = check_types(_Connection.delete_bonds) + diff --git a/testsuite/MDAnalysisTests/core/test_topologyattrs.py b/testsuite/MDAnalysisTests/core/test_topologyattrs.py index 23c03172c3c..92786963992 100644 --- a/testsuite/MDAnalysisTests/core/test_topologyattrs.py +++ b/testsuite/MDAnalysisTests/core/test_topologyattrs.py @@ -32,7 +32,7 @@ assert_almost_equal, ) import pytest -from MDAnalysisTests.datafiles import PSF, DCD +from MDAnalysisTests.datafiles import PSF, DCD, PRM from MDAnalysisTests import make_Universe, no_deprecated_call import MDAnalysis as mda @@ -560,3 +560,9 @@ def test_static_typing_from_empty(): assert isinstance(u._topology.masses.values, np.ndarray) assert isinstance(u.atoms[0].mass, float) + +def test_improper_ordering(): + u = mda.Universe(PRM) + top_impropers = set(u._topology.impropers.values) + for imp in u.atoms.impropers.indices: + assert tuple(imp) in top_impropers \ No newline at end of file diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index 28e02c8d3ff..a539d65ce67 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -636,10 +636,9 @@ def test_add_charges(self, universe, toadd, attrname, default): ('bonds', set([(1, 0), (1, 2)])), ('angles', [(1, 0, 2), (1, 2, 3), (2, 1, 4)]), ('dihedrals', [[1, 2, 3, 1], (3, 1, 5, 2)]), - ('impropers', [[1, 2, 3, 1], (3, 1, 5, 2)]), ) ) - def test_add_connection(self, universe, attr, values): + def test_add_symmetric_connection(self, universe, attr, values): universe.add_TopologyAttr(attr, values) assert hasattr(universe, attr) attrgroup = getattr(universe, attr) From b89cfa9c6a89ec02cee9c9b3dbe4fdf6e4aaa30c Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Sat, 2 Nov 2019 10:36:23 +1100 Subject: [PATCH 09/26] removed comment --- package/MDAnalysis/core/topologyattrs.py | 6 ------ 1 file changed, 6 deletions(-) diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index b481b3919ed..a69eb8cbe3d 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1680,12 +1680,6 @@ def _bondDict(self): for b, t, g, o in zip(self.values, self.types, self._guessed, self.order): - # We always want the first index - # to be less than the last - # eg (0, 1) not (1, 0) - # and (4, 10, 8) not (8, 10, 4) - # if b[0] > b[-1]: - # b = b[::-1] for a in b: bd[a].append((b, t, g, o)) return bd From 2065ed55b639165f454f9d370e9aa2e2fd2b3c86 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Wed, 6 Nov 2019 11:06:44 +1100 Subject: [PATCH 10/26] removed TopologyGroup reshaping and added tests --- package/MDAnalysis/core/topologyobjects.py | 1 + package/MDAnalysis/core/universe.py | 9 ++-- .../MDAnalysisTests/core/test_universe.py | 54 +++++++++++++++---- 3 files changed, 50 insertions(+), 14 deletions(-) diff --git a/package/MDAnalysis/core/topologyobjects.py b/package/MDAnalysis/core/topologyobjects.py index 2a479c71651..d65a702e2cd 100644 --- a/package/MDAnalysis/core/topologyobjects.py +++ b/package/MDAnalysis/core/topologyobjects.py @@ -542,6 +542,7 @@ def __init__(self, bondidx, universe, btype=None, type=None, guessed=None, raise ValueError("Unsupported btype, use one of '{}'" "".format(', '.join(_BTYPE_TO_SHAPE))) + bondidx = np.asarray(bondidx) nbonds = len(bondidx) # remove duplicate bonds if type is None: diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index 9a59fd04e52..129d3ff9a25 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1013,17 +1013,20 @@ def _add_TopologyObjects(self, object_type, values, types=None, guessed=False, order : int (optional) Bond order """ - values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) - else x for x in values] if all(isinstance(x, TopologyObject) for x in values): first = values[0] try: - types = value.type + types = first.type except AttributeError: types = None guessed = first.is_guessed order = first.order + print(types, guessed, order) + + values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) + else x for x in values] + try: attr = getattr(self._topology, object_type) except AttributeError: diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index a539d65ce67..18bdb10b395 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -59,6 +59,7 @@ from MDAnalysis.topology.base import TopologyReaderBase from MDAnalysis.transformations import translate from MDAnalysisTests import assert_nowarns +from MDAnalysis.exceptions import NoDataError class IOErrorParser(TopologyReaderBase): @@ -683,7 +684,7 @@ def test_add_dihedrals(self, universe): assert not hasattr(universe, 'dihedrals') universe.add_Dihedrals(dih) assert len(universe.dihedrals) == len(idx) - + def test_add_atomgroups(self, universe): idx = [[1, 2, 3, 1], [3, 1, 5, 2], [3, 1, 5, 2]] imp = [universe.atoms[i] for i in idx] @@ -691,14 +692,38 @@ def test_add_atomgroups(self, universe): assert not hasattr(universe, 'impropers') universe.add_Impropers(imp) assert len(universe.impropers) == 2 + + def test_add_topologygroups(self, universe): + arr = np.array([[1, 0, 2], [1, 2, 3]]) + tg = mda.core.topologyobjects.TopologyGroup(arr, universe) + + assert not hasattr(universe, 'angles') + assert len(tg) == 2 + universe.add_Angles(tg) + assert len(universe.angles) == 2 + + ua = universe.angles[-1] + tga = tg[0] + assert ua.is_guessed == tga.is_guessed + assert ua.order == tga.order + + assert list(ua.indices) == list(arr[-1]) + + def test_add_topologygroup_error(self, universe): + arr = np.array([(1, 0), (1, 2)]) + tg = mda.core.topologyobjects.TopologyGroup(arr, universe) + + with pytest.raises(ValueError): + universe.add_Angles(tg) - def add_angles_wrong_number_of_atoms_error(self, universe): + def test_add_angles_wrong_number_of_atoms_error(self, universe): indices = [(0, 1, 2), (2, 3, 0), (4, 1)] with pytest.raises(ValueError): universe.add_Angles(indices) - def add_bonds_refresh_fragments(self, universe): - assert not hasattr(universe.atoms, 'fragments') + def test_add_bonds_refresh_fragments(self, universe): + with pytest.raises(NoDataError): + assert not hasattr(universe.atoms, 'fragments') universe.add_Bonds([universe.atoms[:2]]) assert len(universe.atoms.fragments) == len(universe.atoms)-1 @@ -739,27 +764,34 @@ def test_delete_atomgroups(self, universe): universe.delete_Dihedrals([ag]) assert len(universe.dihedrals) == 1 - def delete_mixed_topologyobjects_type(self, universe): - mixed = [universe.atoms[[0, 1, 2]].angle, (3, 4, 5)] - universe.delete_Angles(mixed) - assert len(universe.angles) == 1 + def test_delete_mixed_topologyobjects_type(self, universe): + mixed = [universe.atoms[[1, 3, 5, 2]].improper, (5, 3, 4, 2)] + universe.delete_Impropers(mixed) + assert len(universe.impropers) == 1 - def delete_angles_wrong_number_of_atoms_error(self, universe): + def test_delete_angles_wrong_number_of_atoms_error(self, universe): indices = [(0, 1, 2), (2, 3, 0), (4, 1)] with pytest.raises(ValueError): universe.delete_Angles(indices) - def ignore_topologyobjects_not_in_universe(self, universe): + def test_ignore_topologyobjects_not_in_universe(self, universe): n_bonds = len(universe.bonds) bonds = [(0, 1), (99, 100), (22, 2)] universe.delete_Bonds(bonds) assert len(universe.bonds) == n_bonds-1 - def delete_bonds_refresh_fragments(self, universe): + def test_delete_bonds_refresh_fragments(self, universe): n_fragments = len(universe.atoms.fragments) universe.delete_Bonds([universe.atoms[[2, 3]]]) assert len(universe.atoms.fragments) == n_fragments + 1 + def test_delete_bonds_empty_universe(self): + u = make_Universe() + assert not hasattr(u, 'bonds') + bonds = [(0, 1), (99, 100), (22, 2)] + with pytest.raises(ValueError): + u.delete_Bonds(bonds) + class TestAllCoordinatesKwarg(object): @pytest.fixture(scope='class') def u_GRO_TRR(self): From 35528006cc48378df5af9484305bad350089cde4 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Wed, 6 Nov 2019 21:46:34 +1100 Subject: [PATCH 11/26] changed test --- testsuite/MDAnalysisTests/core/test_universe.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index 18bdb10b395..59479a2d1c6 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -723,7 +723,7 @@ def test_add_angles_wrong_number_of_atoms_error(self, universe): def test_add_bonds_refresh_fragments(self, universe): with pytest.raises(NoDataError): - assert not hasattr(universe.atoms, 'fragments') + getattr(universe.atoms, 'fragments') universe.add_Bonds([universe.atoms[:2]]) assert len(universe.atoms.fragments) == len(universe.atoms)-1 From ecb4e31f33d682d0051067555449039324f34aea Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Sat, 16 Nov 2019 10:32:53 +1100 Subject: [PATCH 12/26] renamed methods and improve docs --- package/MDAnalysis/core/groups.py | 6 +- package/MDAnalysis/core/topologyattrs.py | 49 +++-- package/MDAnalysis/core/universe.py | 197 +++++++++++------- .../MDAnalysisTests/core/test_universe.py | 34 +-- 4 files changed, 183 insertions(+), 103 deletions(-) diff --git a/package/MDAnalysis/core/groups.py b/package/MDAnalysis/core/groups.py index 95e38e600a3..d5b9100013d 100644 --- a/package/MDAnalysis/core/groups.py +++ b/package/MDAnalysis/core/groups.py @@ -2950,15 +2950,15 @@ def get_TopAttr(u, name, cls): box = self.dimensions if self.dimensions.all() else None b = guess_bonds(self.atoms, self.atoms.positions, vdwradii=vdwradii, box=box) bondattr = get_TopAttr(self.universe, 'bonds', Bonds) - bondattr.add_bonds(b, guessed=True) + bondattr._add_bonds(b, guessed=True) a = guess_angles(self.bonds) angleattr = get_TopAttr(self.universe, 'angles', Angles) - angleattr.add_bonds(a, guessed=True) + angleattr._add_bonds(a, guessed=True) d = guess_dihedrals(self.angles) diheattr = get_TopAttr(self.universe, 'dihedrals', Dihedrals) - diheattr.add_bonds(d) + diheattr._add_bonds(d) @property def bond(self): diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index a69eb8cbe3d..1068c73b5de 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1645,7 +1645,11 @@ def _get_named_segment(group, segid): class _Connection(AtomAttr): - """Base class for connectivity between atoms""" + """Base class for connectivity between atoms + + .. versionchanged:: 0.21.0 + Added type checking to atom index values. + """ def __init__(self, values, types=None, guessed=False, order=None): self.values = values @@ -1706,7 +1710,7 @@ def get_atoms(self, ag): guessed, order) - def add_bonds(self, values, types=None, guessed=True, order=None): + def _add_bonds(self, values, types=None, guessed=True, order=None): if types is None: types = itertools.cycle((None,)) if guessed in (True, False): @@ -1727,13 +1731,16 @@ def add_bonds(self, values, types=None, guessed=True, order=None): except KeyError: pass - def delete_bonds(self, values): + def _delete_bonds(self, values): + """ + .. versionadded:: 0.21.0 + """ to_check = set(values) & set(self.values) idx = [self.values.index(v) for v in to_check] for i in sorted(idx, reverse=True): del self.values[i] - for attr in ('types', '_guessed', 'order'): # faster + for attr in ('types', '_guessed', 'order'): arr = np.array(getattr(self, attr), dtype='object') new = np.delete(arr, idx) setattr(self, attr, list(new)) @@ -1743,10 +1750,14 @@ def delete_bonds(self, values): except KeyError: pass -def check_values(func): +def _check_connection_values(func): """ Checks values passed to _Connection methods for appropriate number of atom indices and coerces them to tuples of ints. + + + .. versionadded:: 0.21.0 + """ @functools.wraps(func) def wrapper(self, values, *args, **kwargs): @@ -1766,9 +1777,18 @@ def wrapper(self, values, *args, **kwargs): return wrapper class _SymmetricConnection(_Connection): - __init__ = check_values(_Connection.__init__) - add_bonds = check_values(_Connection.add_bonds) - delete_bonds = check_values(_Connection.delete_bonds) + """ + Base class for connectivity between atoms where atom indices + can be flipped without losing meaning. Values are checked for + type and length correctness. + + .. versionadded:: 0.21.0 + + + """ + __init__ = _check_connection_values(_Connection.__init__) + _add_bonds = _check_connection_values(_Connection._add_bonds) + _delete_bonds = _check_connection_values(_Connection._delete_bonds) class Bonds(_SymmetricConnection): @@ -1945,10 +1965,15 @@ class Dihedrals(_SymmetricConnection): transplants = defaultdict(list) _n_atoms = 4 -def check_types(func): +def _check_conenction_types(func): """ Checks values passed to _Connection methods for appropriate number of atom indices and coerces them to tuples of ints. + + + .. versionadded:: 0.21.0 + + """ @functools.wraps(func) def wrapper(self, values, *args, **kwargs): @@ -1969,7 +1994,7 @@ class Impropers(_Connection): transplants = defaultdict(list) _n_atoms = 4 - __init__ = check_types(_Connection.__init__) - add_bonds = check_types(_Connection.add_bonds) - delete_bonds = check_types(_Connection.delete_bonds) + __init__ = _check_conenction_types(_Connection.__init__) + _add_bonds = _check_conenction_types(_Connection._add_bonds) + _delete_bonds = _check_conenction_types(_Connection._delete_bonds) diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index 129d3ff9a25..56349960f8e 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -994,7 +994,7 @@ def add_Segment(self, **attrs): # return the new segment return self.segments[segidx] - def _add_TopologyObjects(self, object_type, values, types=None, guessed=False, + def _add_topology_objects(self, object_type, values, types=None, guessed=False, order=None): """Add new TopologyObjects to this Universe @@ -1006,24 +1006,25 @@ def _add_TopologyObjects(self, object_type, values, types=None, guessed=False, An iterable of: tuples of atom indices, or AtomGroups, or TopologyObjects. If every value is a TopologyObject, all keywords are ignored. - types : types (optional) - Type of bond/angle/dihedral/improper, or atom types - guessed : bool (optional) - Whether these connections have been guessed. - order : int (optional) - Bond order + types : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + guessed : bool or iterable (optional, default False) + bool, or an iterable of hashable values with the same length as ``values`` + order : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + + + .. versionadded:: 0.21.0 + """ if all(isinstance(x, TopologyObject) for x in values): - first = values[0] try: - types = first.type + types = [t.type for t in values] except AttributeError: types = None - guessed = first.is_guessed - order = first.order + guessed = [t.is_guessed for t in values] + order = [t.order for t in values] - print(types, guessed, order) - values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) else x for x in values] @@ -1033,89 +1034,118 @@ def _add_TopologyObjects(self, object_type, values, types=None, guessed=False, self.add_TopologyAttr(object_type, []) attr = getattr(self._topology, object_type) - attr.add_bonds(values, types=types, guessed=guessed, order=order) + attr._add_bonds(values, types=types, guessed=guessed, order=order) - def add_Bonds(self, values, types=None, guessed=False, order=None): - """Add new Bonds to this Universe and recreate fragments. + def add_bonds(self, values, types=None, guessed=False, order=None): + """Add new Bonds to this Universe. Parameters ---------- values : iterable of tuples, AtomGroups, or Bonds - An iterable of: tuples of atom indices, or AtomGroups, + An iterable of: tuples of 2 atom indices, or AtomGroups with 2 atoms, or Bonds. If every value is a Bond, all - keywords are ignored. - types : types (optional, default None) - Type of bond, or atom types - guessed : bool (optional, default False) - Whether these bonds have been guessed. - order : int (optional, default None) - Bond order + keywords are ignored. + types : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + guessed : bool or iterable (optional, default False) + bool, or an iterable of hashable values with the same length as ``values`` + order : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + + + Example + ------- + + Adding TIP4P water bonds with a list of AtomGroups: + + >>> import MDAnalysis as mda + >>> from MDAnalysis.tests.datafiles import GRO + >>> u = mda.Universe(GRO) + >>> sol = u.select_atoms('resname SOL') + >>> ow_hw1 = sol.select_atoms('name OW or name HW1').split('residue') + >>> ow_hw2 = sol.select_atoms('name OW or name HW2').split('residue') + >>> ow_mw = sol.select_atoms('name OW or name MW').split('residue') + >>> u.add_bonds(ow_hw1 + ow_hw2 + ow_mw) + + + + .. versionadded:: 0.21.0 + + """ - self._add_TopologyObjects('bonds', values, types=types, + self._add_topology_objects('bonds', values, types=types, guessed=guessed, order=order) - self.refresh_fragments() + self.clear_fragments() - def add_Angles(self, values, types=None, guessed=False, order=None): + def add_angles(self, values, types=None, guessed=False, order=None): """Add new Angles to this Universe. Parameters ---------- values : iterable of tuples, AtomGroups, or Angles - An iterable of: tuples of atom indices, or AtomGroups, + An iterable of: tuples of 3 atom indices, or AtomGroups with 3 atoms, or Angles. If every value is a Angle, all keywords are ignored. - types : types (optional, default None) - Type of angle, or atom types - guessed : bool (optional, default False) - Whether these angles have been guessed. - order : int (optional, default None) - Bond order. + types : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + guessed : bool or iterable (optional, default False) + bool, or an iterable of hashable values with the same length as ``values`` + order : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` """ - self._add_TopologyObjects('angles', values, types=types, + self._add_topology_objects('angles', values, types=types, guessed=guessed, order=order) - def add_Dihedrals(self, values, types=None, guessed=False, order=None): + def add_dihedrals(self, values, types=None, guessed=False, order=None): """Add new Dihedrals to this Universe. Parameters ---------- values : iterable of tuples, AtomGroups, or Dihedrals - An iterable of: tuples of atom indices, or AtomGroups, + An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms, or Dihedrals. If every value is a Dihedral, all keywords are ignored. - types : types (optional, default None) - Type of dihedral, or atom types - guessed : bool (optional, default False) - Whether these dihedrals have been guessed. - order : int (optional, default None) - Bond order. + types : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + guessed : bool or iterable (optional, default False) + bool, or an iterable of hashable values with the same length as ``values`` + order : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + + + .. versionadded:: 0.21.0 + """ - self._add_TopologyObjects('dihedrals', values, types=types, + self._add_topology_objects('dihedrals', values, types=types, guessed=guessed, order=order) - def add_Impropers(self, values, types=None, guessed=False, order=None): + def add_impropers(self, values, types=None, guessed=False, order=None): """Add new Impropers to this Universe. Parameters ---------- values : iterable of tuples, AtomGroups, or Impropers - An iterable of: tuples of atom indices, or AtomGroups, + An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms, or Impropers. If every value is an Improper, all keywords are ignored. - types : types (optional, default None) - Type of improper dihedrals, or atom types - guessed : bool (optional, default False) - Whether these improper dihedrals have been guessed. - order : int (optional, default None) - Bond order. + types : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + guessed : bool or iterable (optional, default False) + bool, or an iterable of hashable values with the same length as ``values`` + order : iterable (optional, default None) + None, or an iterable of hashable values with the same length as ``values`` + + + .. versionadded:: 0.21.0 + """ - self._add_TopologyObjects('impropers', values, types=types, + self._add_topology_objects('impropers', values, types=types, guessed=guessed, order=order) - def _delete_TopologyObjects(self, object_type, values): + def _delete_topology_objects(self, object_type, values): """Delete TopologyObjects from this Universe Parameters @@ -1125,6 +1155,8 @@ def _delete_TopologyObjects(self, object_type, values): values : iterable of tuples, AtomGroups, or TopologyObjects An iterable of: tuples of atom indices, or AtomGroups, or TopologyObjects. + + .. versionadded:: 0.21.0 """ values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) else x for x in values] @@ -1134,52 +1166,71 @@ def _delete_TopologyObjects(self, object_type, values): except AttributeError: raise ValueError('There are no {} to delete'.format(object_type)) - attr.delete_bonds(values) + attr._delete_bonds(values) - def delete_Bonds(self, values): - """Delete Bonds from this Universe and recreate fragments. + def delete_bonds(self, values): + """Delete Bonds from this Universe. Parameters ---------- values : iterable of tuples, AtomGroups, or Bonds - An iterable of: tuples of atom indices, or AtomGroups, + An iterable of: tuples of 2 atom indices, or AtomGroups with 2 atoms, or Bonds. + + + .. versionadded:: 0.21.0 + """ - self._delete_TopologyObjects('bonds', values) - self.refresh_fragments() + self._delete_topology_objects('bonds', values) + self.clear_fragments() - def delete_Angles(self, values): + def delete_angles(self, values): """Delete Angles from this Universe. Parameters ---------- values : iterable of tuples, AtomGroups, or Angles - An iterable of: tuples of atom indices, or AtomGroups, + An iterable of: tuples of 3 atom indices, or AtomGroups with 3 atoms, or Angles. + + + .. versionadded:: 0.21.0 + + """ - self._delete_TopologyObjects('angles', values) + self._delete_topology_objects('angles', values) - def delete_Dihedrals(self, values): + def delete_dihedrals(self, values): """Delete Dihedrals from this Universe. Parameters ---------- values : iterable of tuples, AtomGroups, or Dihedrals - An iterable of: tuples of atom indices, or AtomGroups, + An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms, or Dihedrals. + + + .. versionadded:: 0.21.0 + + """ - self._delete_TopologyObjects('dihedrals', values) + self._delete_topology_objects('dihedrals', values) - def delete_Impropers(self, values): + def delete_impropers(self, values): """Delete Impropers from this Universe. Parameters ---------- values : iterable of tuples, AtomGroups, or Impropers - An iterable of: tuples of atom indices, or AtomGroups, + An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms, or Impropers. + + + .. versionadded:: 0.21.0 + + """ - self._delete_TopologyObjects('impropers', values) + self._delete_topology_objects('impropers', values) # TODO: Maybe put this as a Bond attribute transplant @@ -1220,9 +1271,13 @@ def _fragdict(self): return fragdict - def refresh_fragments(self): + def clear_fragments(self): """ - Refresh the cache of fragments. + Clear fragments from the universe's cache. + + + .. versionadded:: 0.21.0 + """ try: del self._cache['fragments'] diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index 59479a2d1c6..2698e86a734 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -674,7 +674,7 @@ def test_add_bond_indices(self, universe): idx = [(1, 0), (1, 2)] assert not hasattr(universe, 'bonds') - universe.add_Bonds(idx) + universe.add_bonds(idx) assert len(universe.bonds) == len(idx) def test_add_dihedrals(self, universe): @@ -682,7 +682,7 @@ def test_add_dihedrals(self, universe): dih = [universe.atoms[i].dihedral for i in idx] assert not hasattr(universe, 'dihedrals') - universe.add_Dihedrals(dih) + universe.add_dihedrals(dih) assert len(universe.dihedrals) == len(idx) def test_add_atomgroups(self, universe): @@ -690,7 +690,7 @@ def test_add_atomgroups(self, universe): imp = [universe.atoms[i] for i in idx] assert not hasattr(universe, 'impropers') - universe.add_Impropers(imp) + universe.add_impropers(imp) assert len(universe.impropers) == 2 def test_add_topologygroups(self, universe): @@ -699,7 +699,7 @@ def test_add_topologygroups(self, universe): assert not hasattr(universe, 'angles') assert len(tg) == 2 - universe.add_Angles(tg) + universe.add_angles(tg) assert len(universe.angles) == 2 ua = universe.angles[-1] @@ -714,21 +714,21 @@ def test_add_topologygroup_error(self, universe): tg = mda.core.topologyobjects.TopologyGroup(arr, universe) with pytest.raises(ValueError): - universe.add_Angles(tg) + universe.add_angles(tg) def test_add_angles_wrong_number_of_atoms_error(self, universe): indices = [(0, 1, 2), (2, 3, 0), (4, 1)] with pytest.raises(ValueError): - universe.add_Angles(indices) + universe.add_angles(indices) def test_add_bonds_refresh_fragments(self, universe): with pytest.raises(NoDataError): getattr(universe.atoms, 'fragments') - universe.add_Bonds([universe.atoms[:2]]) + universe.add_bonds([universe.atoms[:2]]) assert len(universe.atoms.fragments) == len(universe.atoms)-1 - universe.add_Bonds([universe.atoms[2:4]]) + universe.add_bonds([universe.atoms[2:4]]) assert len(universe.atoms.fragments) == len(universe.atoms)-2 class TestDeleteTopologyObjects(object): @@ -742,12 +742,12 @@ class TestDeleteTopologyObjects(object): def universe(self): u = make_Universe() for attr, values in self.TOP.items(): - u._add_TopologyObjects(attr, values) + u._add_topology_objects(attr, values) return u def test_delete_bond_indices(self, universe): assert len(universe.bonds) == 5 - universe.delete_Bonds([(0, 1), (2, 3)]) + universe.delete_bonds([(0, 1), (2, 3)]) assert len(universe.bonds) == 3 def test_delete_angles(self, universe): @@ -755,34 +755,34 @@ def test_delete_angles(self, universe): angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] assert len(universe.angles) == 3 - universe.delete_Angles(angles) + universe.delete_angles(angles) assert len(universe.angles) == 1 def test_delete_atomgroups(self, universe): assert len(universe.dihedrals) == 2 ag = universe.atoms[[1, 3, 4, 2]] - universe.delete_Dihedrals([ag]) + universe.delete_dihedrals([ag]) assert len(universe.dihedrals) == 1 def test_delete_mixed_topologyobjects_type(self, universe): mixed = [universe.atoms[[1, 3, 5, 2]].improper, (5, 3, 4, 2)] - universe.delete_Impropers(mixed) + universe.delete_impropers(mixed) assert len(universe.impropers) == 1 def test_delete_angles_wrong_number_of_atoms_error(self, universe): indices = [(0, 1, 2), (2, 3, 0), (4, 1)] with pytest.raises(ValueError): - universe.delete_Angles(indices) + universe.delete_angles(indices) def test_ignore_topologyobjects_not_in_universe(self, universe): n_bonds = len(universe.bonds) bonds = [(0, 1), (99, 100), (22, 2)] - universe.delete_Bonds(bonds) + universe.delete_bonds(bonds) assert len(universe.bonds) == n_bonds-1 def test_delete_bonds_refresh_fragments(self, universe): n_fragments = len(universe.atoms.fragments) - universe.delete_Bonds([universe.atoms[[2, 3]]]) + universe.delete_bonds([universe.atoms[[2, 3]]]) assert len(universe.atoms.fragments) == n_fragments + 1 def test_delete_bonds_empty_universe(self): @@ -790,7 +790,7 @@ def test_delete_bonds_empty_universe(self): assert not hasattr(u, 'bonds') bonds = [(0, 1), (99, 100), (22, 2)] with pytest.raises(ValueError): - u.delete_Bonds(bonds) + u.delete_bonds(bonds) class TestAllCoordinatesKwarg(object): @pytest.fixture(scope='class') From 0a3340a1d4a53e95ac3dd22be393d09d6bf7b770 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 19 Nov 2019 13:43:18 +1100 Subject: [PATCH 13/26] fixed typo --- package/MDAnalysis/core/topologyattrs.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index 1068c73b5de..5e9381ff896 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1965,7 +1965,7 @@ class Dihedrals(_SymmetricConnection): transplants = defaultdict(list) _n_atoms = 4 -def _check_conenction_types(func): +def _check_connection_types(func): """ Checks values passed to _Connection methods for appropriate number of atom indices and coerces them to tuples of ints. @@ -1994,7 +1994,7 @@ class Impropers(_Connection): transplants = defaultdict(list) _n_atoms = 4 - __init__ = _check_conenction_types(_Connection.__init__) - _add_bonds = _check_conenction_types(_Connection._add_bonds) - _delete_bonds = _check_conenction_types(_Connection._delete_bonds) + __init__ = _check_connection_types(_Connection.__init__) + _add_bonds = _check_connection_types(_Connection._add_bonds) + _delete_bonds = _check_connection_types(_Connection._delete_bonds) From 14cd4789400fbf93fbd8daf29c08af7d433637b9 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Sat, 14 Dec 2019 18:36:06 +1100 Subject: [PATCH 14/26] removed symmetric connection and test for bonds in improper dihedrals --- package/MDAnalysis/core/selection.py | 1 + package/MDAnalysis/core/topologyattrs.py | 100 ++++++------------ .../core/test_topologyattrs.py | 8 +- .../MDAnalysisTests/topology/test_top.py | 6 -- 4 files changed, 33 insertions(+), 82 deletions(-) diff --git a/package/MDAnalysis/core/selection.py b/package/MDAnalysis/core/selection.py index 34f0b748e48..edde1d820f6 100644 --- a/package/MDAnalysis/core/selection.py +++ b/package/MDAnalysis/core/selection.py @@ -541,6 +541,7 @@ def apply(self, group): values = getattr(group, self.field).astype(np.str_) mask |= np.char.startswith(values, val[:wc_pos]) mask &= np.char.endswith(values, val[wc_pos+1:]) + print(val[wc_pos+1:]) return group[mask].unique diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index 5e9381ff896..fc3e60a98c2 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1643,6 +1643,31 @@ def _get_named_segment(group, segid): transplants[SegmentGroup].append( ('_get_named_segment', _get_named_segment)) +def _check_connection_values(func): + """ + Checks values passed to _Connection methods for appropriate number of + atom indices and coerces them to tuples of ints. + + + .. versionadded:: 0.21.0 + + """ + @functools.wraps(func) + def wrapper(self, values, *args, **kwargs): + if not all(len(x) == self._n_atoms + and all(isinstance(y, (int, np.integer)) for y in x) + for x in values): + raise ValueError(("{} must be an iterable of tuples with {}" + " atom indices").format(self.attrname, + self._n_atoms)) + clean = [] + for v in values: + if v[0] > v[-1]: + v = v[::-1] + clean.append(tuple(v)) + + return func(self, clean, *args, **kwargs) + return wrapper class _Connection(AtomAttr): """Base class for connectivity between atoms @@ -1651,6 +1676,7 @@ class _Connection(AtomAttr): Added type checking to atom index values. """ + @_check_connection_values def __init__(self, values, types=None, guessed=False, order=None): self.values = values if types is None: @@ -1710,6 +1736,7 @@ def get_atoms(self, ag): guessed, order) + @_check_connection_values def _add_bonds(self, values, types=None, guessed=True, order=None): if types is None: types = itertools.cycle((None,)) @@ -1731,6 +1758,7 @@ def _add_bonds(self, values, types=None, guessed=True, order=None): except KeyError: pass + @_check_connection_values def _delete_bonds(self, values): """ .. versionadded:: 0.21.0 @@ -1750,48 +1778,7 @@ def _delete_bonds(self, values): except KeyError: pass -def _check_connection_values(func): - """ - Checks values passed to _Connection methods for appropriate number of - atom indices and coerces them to tuples of ints. - - - .. versionadded:: 0.21.0 - - """ - @functools.wraps(func) - def wrapper(self, values, *args, **kwargs): - if not all(len(x) == self._n_atoms - and all(isinstance(y, (int, np.integer)) for y in x) - for x in values): - raise ValueError(("{} must be an iterable of tuples with {}" - " atom indices").format(self.attrname, - self._n_atoms)) - clean = [] - for v in values: - if v[0] > v[-1]: - v = v[::-1] - clean.append(tuple(v)) - - return func(self, clean, *args, **kwargs) - return wrapper - -class _SymmetricConnection(_Connection): - """ - Base class for connectivity between atoms where atom indices - can be flipped without losing meaning. Values are checked for - type and length correctness. - - .. versionadded:: 0.21.0 - - - """ - __init__ = _check_connection_values(_Connection.__init__) - _add_bonds = _check_connection_values(_Connection._add_bonds) - _delete_bonds = _check_connection_values(_Connection._delete_bonds) - - -class Bonds(_SymmetricConnection): +class Bonds(_Connection): """Bonds between two atoms Must be initialised by a list of zero based tuples. @@ -1944,7 +1931,7 @@ def n_fragments(self): n_fragments.__doc__))) -class Angles(_SymmetricConnection): +class Angles(_Connection): """Angles between three atoms Initialise with a list of 3 long tuples @@ -1958,34 +1945,13 @@ class Angles(_SymmetricConnection): _n_atoms = 3 -class Dihedrals(_SymmetricConnection): +class Dihedrals(_Connection): """A connection between four sequential atoms""" attrname = 'dihedrals' singular = 'dihedrals' transplants = defaultdict(list) _n_atoms = 4 -def _check_connection_types(func): - """ - Checks values passed to _Connection methods for appropriate number of - atom indices and coerces them to tuples of ints. - - - .. versionadded:: 0.21.0 - - - """ - @functools.wraps(func) - def wrapper(self, values, *args, **kwargs): - if not all(len(x) == self._n_atoms - and all(isinstance(y, (int, np.integer)) for y in x) - for x in values): - raise ValueError(("{} must be an iterable of tuples with {}" - " atom indices").format(self.attrname, - self._n_atoms)) - clean = [tuple(v) for v in values] - return func(self, clean, *args, **kwargs) - return wrapper class Impropers(_Connection): """An imaginary dihedral between four atoms""" @@ -1994,7 +1960,3 @@ class Impropers(_Connection): transplants = defaultdict(list) _n_atoms = 4 - __init__ = _check_connection_types(_Connection.__init__) - _add_bonds = _check_connection_types(_Connection._add_bonds) - _delete_bonds = _check_connection_types(_Connection._delete_bonds) - diff --git a/testsuite/MDAnalysisTests/core/test_topologyattrs.py b/testsuite/MDAnalysisTests/core/test_topologyattrs.py index 92786963992..7c6d195c6f2 100644 --- a/testsuite/MDAnalysisTests/core/test_topologyattrs.py +++ b/testsuite/MDAnalysisTests/core/test_topologyattrs.py @@ -559,10 +559,4 @@ def test_static_typing_from_empty(): u.add_TopologyAttr('masses', values=['1.0', '2.0', '3.0']) assert isinstance(u._topology.masses.values, np.ndarray) - assert isinstance(u.atoms[0].mass, float) - -def test_improper_ordering(): - u = mda.Universe(PRM) - top_impropers = set(u._topology.impropers.values) - for imp in u.atoms.impropers.indices: - assert tuple(imp) in top_impropers \ No newline at end of file + assert isinstance(u.atoms[0].mass, float) \ No newline at end of file diff --git a/testsuite/MDAnalysisTests/topology/test_top.py b/testsuite/MDAnalysisTests/topology/test_top.py index babe91048b2..0af19029dc0 100644 --- a/testsuite/MDAnalysisTests/topology/test_top.py +++ b/testsuite/MDAnalysisTests/topology/test_top.py @@ -120,12 +120,6 @@ def test_dihedral_atoms_bonded(self, top): for b in ((dih[0], dih[1]), (dih[1], dih[2]), (dih[2], dih[3])): assert (b in vals) or (b[::-1] in vals) - def test_improper_atoms_bonded(self, top): - vals = top.bonds.values - for imp in top.impropers.values: - for b in ((imp[0], imp[2]), (imp[1], imp[2]), (imp[2], imp[3])): - assert (b in vals) or (b[::-1] in vals) - class TestPRMParser(TOPBase): ref_filename = PRM From 08e27b513734d22caa77097dba258c9e71df4457 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 17 Dec 2019 10:24:39 +1100 Subject: [PATCH 15/26] removed clear_fragments from Universe --- package/MDAnalysis/core/universe.py | 37 +- .../MDAnalysisTests/data/adk_autopsf-temp.pdb | 3343 - .../data/adk_autopsf-temp.pdb_4P1.pdb | 3341 - .../MDAnalysisTests/data/adk_autopsf-temp.top | 50968 ---------------- .../data/adk_autopsf-temp.xbgf | 10030 --- .../data/adk_autopsf_formatted.pdb | 3341 - 6 files changed, 10 insertions(+), 71050 deletions(-) delete mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb delete mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb_4P1.pdb delete mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf-temp.top delete mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf-temp.xbgf delete mode 100644 testsuite/MDAnalysisTests/data/adk_autopsf_formatted.pdb diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index 56349960f8e..327df5aa4a1 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1075,9 +1075,9 @@ def add_bonds(self, values, types=None, guessed=False, order=None): """ self._add_topology_objects('bonds', values, types=types, guessed=guessed, order=order) - self.clear_fragments() + self._cache.pop('fragments', None) - def add_angles(self, values, types=None, guessed=False, order=None): + def add_angles(self, values, types=None, guessed=False): """Add new Angles to this Universe. Parameters @@ -1090,13 +1090,13 @@ def add_angles(self, values, types=None, guessed=False, order=None): None, or an iterable of hashable values with the same length as ``values`` guessed : bool or iterable (optional, default False) bool, or an iterable of hashable values with the same length as ``values`` - order : iterable (optional, default None) - None, or an iterable of hashable values with the same length as ``values`` + + .. versionadded:: 0.21.0 """ self._add_topology_objects('angles', values, types=types, - guessed=guessed, order=order) + guessed=guessed) - def add_dihedrals(self, values, types=None, guessed=False, order=None): + def add_dihedrals(self, values, types=None, guessed=False): """Add new Dihedrals to this Universe. Parameters @@ -1109,17 +1109,15 @@ def add_dihedrals(self, values, types=None, guessed=False, order=None): None, or an iterable of hashable values with the same length as ``values`` guessed : bool or iterable (optional, default False) bool, or an iterable of hashable values with the same length as ``values`` - order : iterable (optional, default None) - None, or an iterable of hashable values with the same length as ``values`` .. versionadded:: 0.21.0 """ self._add_topology_objects('dihedrals', values, types=types, - guessed=guessed, order=order) + guessed=guessed) - def add_impropers(self, values, types=None, guessed=False, order=None): + def add_impropers(self, values, types=None, guessed=False): """Add new Impropers to this Universe. Parameters @@ -1132,15 +1130,13 @@ def add_impropers(self, values, types=None, guessed=False, order=None): None, or an iterable of hashable values with the same length as ``values`` guessed : bool or iterable (optional, default False) bool, or an iterable of hashable values with the same length as ``values`` - order : iterable (optional, default None) - None, or an iterable of hashable values with the same length as ``values`` .. versionadded:: 0.21.0 """ self._add_topology_objects('impropers', values, types=types, - guessed=guessed, order=order) + guessed=guessed) @@ -1182,7 +1178,7 @@ def delete_bonds(self, values): """ self._delete_topology_objects('bonds', values) - self.clear_fragments() + self._cache.pop('fragments', None) def delete_angles(self, values): """Delete Angles from this Universe. @@ -1270,19 +1266,6 @@ def _fragdict(self): fragdict[a.ix] = fraginfo(i, f) return fragdict - - def clear_fragments(self): - """ - Clear fragments from the universe's cache. - - - .. versionadded:: 0.21.0 - - """ - try: - del self._cache['fragments'] - except KeyError: - pass # TODO: what is the point of this function??? diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb deleted file mode 100644 index 72dd533942a..00000000000 --- a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb +++ /dev/null @@ -1,3343 +0,0 @@ -CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1 -ATOM 1 N MET 4 1 -11.053 26.680 12.742 0.00 0.00 4AKE -ATOM 2 HT1 MET 4 1 -10.557 27.134 11.954 0.00 0.00 4AKE -ATOM 3 HT2 MET 4 1 -11.565 27.408 13.276 0.00 0.00 4AKE -ATOM 4 HT3 MET 4 1 -11.767 26.028 12.338 0.00 0.00 4AKE -ATOM 5 CA MET 4 1 -10.097 25.954 13.632 0.00 0.00 4AKE -ATOM 6 HA MET 4 1 -9.303 26.646 13.886 0.00 0.00 4AKE -ATOM 7 CB MET 4 1 -10.869 25.530 14.911 0.00 0.00 4AKE -ATOM 8 HB1 MET 4 1 -11.365 24.545 14.758 0.00 0.00 4AKE -ATOM 9 HB2 MET 4 1 -11.686 26.258 15.124 0.00 0.00 4AKE -ATOM 10 CG MET 4 1 -9.993 25.509 16.181 0.00 0.00 4AKE -ATOM 11 HG1 MET 4 1 -10.547 26.033 16.994 0.00 0.00 4AKE -ATOM 12 HG2 MET 4 1 -9.068 26.105 16.010 0.00 0.00 4AKE -ATOM 13 SD MET 4 1 -9.555 23.853 16.769 0.00 0.00 4AKE -ATOM 14 CE MET 4 1 -11.146 23.543 17.595 0.00 0.00 4AKE -ATOM 15 HE1 MET 4 1 -12.000 23.597 16.888 0.00 0.00 4AKE -ATOM 16 HE2 MET 4 1 -11.328 24.280 18.409 0.00 0.00 4AKE -ATOM 17 HE3 MET 4 1 -11.161 22.534 18.063 0.00 0.00 4AKE -ATOM 18 C MET 4 1 -9.484 24.769 12.896 0.00 0.00 4AKE -ATOM 19 O MET 4 1 -10.210 23.949 12.352 0.00 0.00 4AKE -ATOM 20 N ARG 4 2 -8.155 24.716 12.738 0.00 0.00 4AKE -ATOM 21 HN ARG 4 2 -7.563 25.457 13.113 0.00 0.00 4AKE -ATOM 22 CA ARG 4 2 -7.477 23.806 11.838 0.00 0.00 4AKE -ATOM 23 HA ARG 4 2 -8.177 23.121 11.390 0.00 0.00 4AKE -ATOM 24 CB ARG 4 2 -6.746 24.609 10.745 0.00 0.00 4AKE -ATOM 25 HB1 ARG 4 2 -6.241 23.910 10.040 0.00 0.00 4AKE -ATOM 26 HB2 ARG 4 2 -5.956 25.213 11.249 0.00 0.00 4AKE -ATOM 27 CG ARG 4 2 -7.630 25.576 9.934 0.00 0.00 4AKE -ATOM 28 HG1 ARG 4 2 -8.642 25.663 10.378 0.00 0.00 4AKE -ATOM 29 HG2 ARG 4 2 -7.756 25.124 8.929 0.00 0.00 4AKE -ATOM 30 CD ARG 4 2 -7.013 26.977 9.855 0.00 0.00 4AKE -ATOM 31 HD1 ARG 4 2 -5.908 26.897 9.963 0.00 0.00 4AKE -ATOM 32 HD2 ARG 4 2 -7.396 27.635 10.671 0.00 0.00 4AKE -ATOM 33 NE ARG 4 2 -7.357 27.538 8.504 0.00 0.00 4AKE -ATOM 34 HE ARG 4 2 -7.993 27.046 7.925 0.00 0.00 4AKE -ATOM 35 CZ ARG 4 2 -6.663 28.532 7.937 0.00 0.00 4AKE -ATOM 36 NH1 ARG 4 2 -5.740 29.204 8.611 0.00 0.00 4AKE -ATOM 37 HH11 ARG 4 2 -5.508 28.887 9.528 0.00 0.00 4AKE -ATOM 38 HH12 ARG 4 2 -5.228 29.935 8.188 0.00 0.00 4AKE -ATOM 39 NH2 ARG 4 2 -6.898 28.852 6.667 0.00 0.00 4AKE -ATOM 40 HH21 ARG 4 2 -7.598 28.372 6.157 0.00 0.00 4AKE -ATOM 41 HH22 ARG 4 2 -6.375 29.585 6.248 0.00 0.00 4AKE -ATOM 42 C ARG 4 2 -6.428 22.993 12.568 0.00 0.00 4AKE -ATOM 43 O ARG 4 2 -5.577 23.543 13.263 0.00 0.00 4AKE -ATOM 44 N ILE 4 3 -6.474 21.656 12.431 0.00 0.00 4AKE -ATOM 45 HN ILE 4 3 -7.151 21.219 11.837 0.00 0.00 4AKE -ATOM 46 CA ILE 4 3 -5.645 20.766 13.229 0.00 0.00 4AKE -ATOM 47 HA ILE 4 3 -4.846 21.320 13.693 0.00 0.00 4AKE -ATOM 48 CB ILE 4 3 -6.475 20.079 14.320 0.00 0.00 4AKE -ATOM 49 HB ILE 4 3 -7.212 19.409 13.823 0.00 0.00 4AKE -ATOM 50 CG2 ILE 4 3 -5.542 19.237 15.215 0.00 0.00 4AKE -ATOM 51 HG21 ILE 4 3 -4.695 19.852 15.586 0.00 0.00 4AKE -ATOM 52 HG22 ILE 4 3 -5.128 18.363 14.670 0.00 0.00 4AKE -ATOM 53 HG23 ILE 4 3 -6.095 18.846 16.090 0.00 0.00 4AKE -ATOM 54 CG1 ILE 4 3 -7.306 21.073 15.176 0.00 0.00 4AKE -ATOM 55 HG11 ILE 4 3 -7.826 21.809 14.527 0.00 0.00 4AKE -ATOM 56 HG12 ILE 4 3 -6.630 21.651 15.837 0.00 0.00 4AKE -ATOM 57 CD ILE 4 3 -8.386 20.388 16.021 0.00 0.00 4AKE -ATOM 58 HD1 ILE 4 3 -7.956 19.616 16.690 0.00 0.00 4AKE -ATOM 59 HD2 ILE 4 3 -9.138 19.912 15.357 0.00 0.00 4AKE -ATOM 60 HD3 ILE 4 3 -8.909 21.131 16.659 0.00 0.00 4AKE -ATOM 61 C ILE 4 3 -5.006 19.701 12.340 0.00 0.00 4AKE -ATOM 62 O ILE 4 3 -5.671 19.161 11.460 0.00 0.00 4AKE -ATOM 63 N ILE 4 4 -3.711 19.362 12.544 0.00 0.00 4AKE -ATOM 64 HN ILE 4 4 -3.167 19.880 13.206 0.00 0.00 4AKE -ATOM 65 CA ILE 4 4 -3.074 18.168 11.972 0.00 0.00 4AKE -ATOM 66 HA ILE 4 4 -3.706 17.739 11.207 0.00 0.00 4AKE -ATOM 67 CB ILE 4 4 -1.689 18.443 11.366 0.00 0.00 4AKE -ATOM 68 HB ILE 4 4 -1.054 18.928 12.142 0.00 0.00 4AKE -ATOM 69 CG2 ILE 4 4 -0.999 17.134 10.901 0.00 0.00 4AKE -ATOM 70 HG21 ILE 4 4 -1.624 16.620 10.138 0.00 0.00 4AKE -ATOM 71 HG22 ILE 4 4 -0.810 16.431 11.736 0.00 0.00 4AKE -ATOM 72 HG23 ILE 4 4 -0.012 17.352 10.445 0.00 0.00 4AKE -ATOM 73 CG1 ILE 4 4 -1.807 19.409 10.169 0.00 0.00 4AKE -ATOM 74 HG11 ILE 4 4 -2.488 20.237 10.447 0.00 0.00 4AKE -ATOM 75 HG12 ILE 4 4 -2.271 18.866 9.315 0.00 0.00 4AKE -ATOM 76 CD ILE 4 4 -0.463 20.006 9.734 0.00 0.00 4AKE -ATOM 77 HD1 ILE 4 4 0.278 19.216 9.495 0.00 0.00 4AKE -ATOM 78 HD2 ILE 4 4 -0.036 20.641 10.540 0.00 0.00 4AKE -ATOM 79 HD3 ILE 4 4 -0.587 20.630 8.826 0.00 0.00 4AKE -ATOM 80 C ILE 4 4 -2.911 17.124 13.068 0.00 0.00 4AKE -ATOM 81 O ILE 4 4 -2.479 17.440 14.178 0.00 0.00 4AKE -ATOM 82 N LEU 4 5 -3.234 15.843 12.787 0.00 0.00 4AKE -ATOM 83 HN LEU 4 5 -3.655 15.611 11.903 0.00 0.00 4AKE -ATOM 84 CA LEU 4 5 -2.941 14.746 13.693 0.00 0.00 4AKE -ATOM 85 HA LEU 4 5 -2.727 15.144 14.676 0.00 0.00 4AKE -ATOM 86 CB LEU 4 5 -4.125 13.766 13.851 0.00 0.00 4AKE -ATOM 87 HB1 LEU 4 5 -3.880 13.034 14.650 0.00 0.00 4AKE -ATOM 88 HB2 LEU 4 5 -4.262 13.202 12.899 0.00 0.00 4AKE -ATOM 89 CG LEU 4 5 -5.473 14.430 14.196 0.00 0.00 4AKE -ATOM 90 HG LEU 4 5 -5.761 15.074 13.329 0.00 0.00 4AKE -ATOM 91 CD1 LEU 4 5 -6.539 13.343 14.366 0.00 0.00 4AKE -ATOM 92 HD11 LEU 4 5 -6.273 12.670 15.209 0.00 0.00 4AKE -ATOM 93 HD12 LEU 4 5 -6.618 12.729 13.442 0.00 0.00 4AKE -ATOM 94 HD13 LEU 4 5 -7.530 13.795 14.577 0.00 0.00 4AKE -ATOM 95 CD2 LEU 4 5 -5.432 15.316 15.452 0.00 0.00 4AKE -ATOM 96 HD21 LEU 4 5 -4.573 16.018 15.432 0.00 0.00 4AKE -ATOM 97 HD22 LEU 4 5 -5.369 14.689 16.362 0.00 0.00 4AKE -ATOM 98 HD23 LEU 4 5 -6.359 15.920 15.524 0.00 0.00 4AKE -ATOM 99 C LEU 4 5 -1.697 13.972 13.276 0.00 0.00 4AKE -ATOM 100 O LEU 4 5 -1.602 13.391 12.192 0.00 0.00 4AKE -ATOM 101 N LEU 4 6 -0.698 13.933 14.170 0.00 0.00 4AKE -ATOM 102 HN LEU 4 6 -0.817 14.371 15.069 0.00 0.00 4AKE -ATOM 103 CA LEU 4 6 0.610 13.369 13.924 0.00 0.00 4AKE -ATOM 104 HA LEU 4 6 0.679 13.057 12.892 0.00 0.00 4AKE -ATOM 105 CB LEU 4 6 1.657 14.471 14.225 0.00 0.00 4AKE -ATOM 106 HB1 LEU 4 6 2.035 14.381 15.266 0.00 0.00 4AKE -ATOM 107 HB2 LEU 4 6 1.120 15.448 14.180 0.00 0.00 4AKE -ATOM 108 CG LEU 4 6 2.849 14.603 13.255 0.00 0.00 4AKE -ATOM 109 HG LEU 4 6 3.482 13.688 13.316 0.00 0.00 4AKE -ATOM 110 CD1 LEU 4 6 2.410 14.818 11.796 0.00 0.00 4AKE -ATOM 111 HD11 LEU 4 6 1.684 15.657 11.734 0.00 0.00 4AKE -ATOM 112 HD12 LEU 4 6 1.935 13.914 11.367 0.00 0.00 4AKE -ATOM 113 HD13 LEU 4 6 3.286 15.079 11.165 0.00 0.00 4AKE -ATOM 114 CD2 LEU 4 6 3.694 15.803 13.708 0.00 0.00 4AKE -ATOM 115 HD21 LEU 4 6 4.046 15.660 14.753 0.00 0.00 4AKE -ATOM 116 HD22 LEU 4 6 3.086 16.732 13.677 0.00 0.00 4AKE -ATOM 117 HD23 LEU 4 6 4.578 15.942 13.054 0.00 0.00 4AKE -ATOM 118 C LEU 4 6 0.799 12.131 14.797 0.00 0.00 4AKE -ATOM 119 O LEU 4 6 0.167 11.973 15.838 0.00 0.00 4AKE -ATOM 120 N GLY 4 7 1.632 11.158 14.382 0.00 0.00 4AKE -ATOM 121 HN GLY 4 7 2.162 11.273 13.547 0.00 0.00 4AKE -ATOM 122 CA GLY 4 7 1.895 9.974 15.203 0.00 0.00 4AKE -ATOM 123 HA1 GLY 4 7 1.135 9.856 15.965 0.00 0.00 4AKE -ATOM 124 HA2 GLY 4 7 2.883 10.086 15.626 0.00 0.00 4AKE -ATOM 125 C GLY 4 7 1.878 8.709 14.404 0.00 0.00 4AKE -ATOM 126 O GLY 4 7 1.370 8.663 13.278 0.00 0.00 4AKE -ATOM 127 N ALA 4 8 2.392 7.617 14.993 0.00 0.00 4AKE -ATOM 128 HN ALA 4 8 2.785 7.695 15.911 0.00 0.00 4AKE -ATOM 129 CA ALA 4 8 2.606 6.328 14.367 0.00 0.00 4AKE -ATOM 130 HA ALA 4 8 3.321 6.497 13.574 0.00 0.00 4AKE -ATOM 131 CB ALA 4 8 3.276 5.409 15.411 0.00 0.00 4AKE -ATOM 132 HB1 ALA 4 8 2.620 5.235 16.289 0.00 0.00 4AKE -ATOM 133 HB2 ALA 4 8 4.215 5.876 15.786 0.00 0.00 4AKE -ATOM 134 HB3 ALA 4 8 3.563 4.421 14.994 0.00 0.00 4AKE -ATOM 135 C ALA 4 8 1.361 5.649 13.752 0.00 0.00 4AKE -ATOM 136 O ALA 4 8 0.207 6.056 13.981 0.00 0.00 4AKE -ATOM 137 N PRO 4 9 1.500 4.604 12.937 0.00 0.00 4AKE -ATOM 138 CD PRO 4 9 2.744 4.253 12.240 0.00 0.00 4AKE -ATOM 139 HD1 PRO 4 9 3.409 3.692 12.935 0.00 0.00 4AKE -ATOM 140 HD2 PRO 4 9 3.275 5.150 11.854 0.00 0.00 4AKE -ATOM 141 CA PRO 4 9 0.391 3.743 12.537 0.00 0.00 4AKE -ATOM 142 HA PRO 4 9 -0.315 4.324 11.967 0.00 0.00 4AKE -ATOM 143 CB PRO 4 9 1.080 2.644 11.701 0.00 0.00 4AKE -ATOM 144 HB1 PRO 4 9 0.417 2.185 10.947 0.00 0.00 4AKE -ATOM 145 HB2 PRO 4 9 1.477 1.840 12.369 0.00 0.00 4AKE -ATOM 146 CG PRO 4 9 2.297 3.345 11.095 0.00 0.00 4AKE -ATOM 147 HG1 PRO 4 9 3.104 2.633 10.811 0.00 0.00 4AKE -ATOM 148 HG2 PRO 4 9 2.015 3.953 10.212 0.00 0.00 4AKE -ATOM 149 C PRO 4 9 -0.333 3.147 13.733 0.00 0.00 4AKE -ATOM 150 O PRO 4 9 0.263 2.366 14.444 0.00 0.00 4AKE -ATOM 151 N GLY 4 10 -1.607 3.478 14.023 0.00 0.00 4AKE -ATOM 152 HN GLY 4 10 -2.103 4.132 13.468 0.00 0.00 4AKE -ATOM 153 CA GLY 4 10 -2.271 2.876 15.192 0.00 0.00 4AKE -ATOM 154 HA1 GLY 4 10 -1.838 1.906 15.415 0.00 0.00 4AKE -ATOM 155 HA2 GLY 4 10 -3.322 2.791 14.968 0.00 0.00 4AKE -ATOM 156 C GLY 4 10 -2.172 3.684 16.460 0.00 0.00 4AKE -ATOM 157 O GLY 4 10 -2.684 3.285 17.503 0.00 0.00 4AKE -ATOM 158 N ALA 4 11 -1.564 4.884 16.397 0.00 0.00 4AKE -ATOM 159 HN ALA 4 11 -1.003 5.116 15.605 0.00 0.00 4AKE -ATOM 160 CA ALA 4 11 -1.446 5.791 17.528 0.00 0.00 4AKE -ATOM 161 HA ALA 4 11 -0.888 5.274 18.298 0.00 0.00 4AKE -ATOM 162 CB ALA 4 11 -0.624 7.020 17.099 0.00 0.00 4AKE -ATOM 163 HB1 ALA 4 11 -1.144 7.629 16.335 0.00 0.00 4AKE -ATOM 164 HB2 ALA 4 11 0.362 6.698 16.701 0.00 0.00 4AKE -ATOM 165 HB3 ALA 4 11 -0.415 7.664 17.983 0.00 0.00 4AKE -ATOM 166 C ALA 4 11 -2.767 6.242 18.176 0.00 0.00 4AKE -ATOM 167 O ALA 4 11 -2.816 6.553 19.358 0.00 0.00 4AKE -ATOM 168 N GLY 4 12 -3.886 6.242 17.418 0.00 0.00 4AKE -ATOM 169 HN GLY 4 12 -3.847 5.836 16.517 0.00 0.00 4AKE -ATOM 170 CA GLY 4 12 -5.205 6.616 17.945 0.00 0.00 4AKE -ATOM 171 HA1 GLY 4 12 -5.144 6.862 18.997 0.00 0.00 4AKE -ATOM 172 HA2 GLY 4 12 -5.881 5.791 17.768 0.00 0.00 4AKE -ATOM 173 C GLY 4 12 -5.807 7.815 17.272 0.00 0.00 4AKE -ATOM 174 O GLY 4 12 -6.850 8.302 17.687 0.00 0.00 4AKE -ATOM 175 N LYS 4 13 -5.173 8.307 16.191 0.00 0.00 4AKE -ATOM 176 HN LYS 4 13 -4.299 7.923 15.947 0.00 0.00 4AKE -ATOM 177 CA LYS 4 13 -5.576 9.505 15.461 0.00 0.00 4AKE -ATOM 178 HA LYS 4 13 -5.475 10.337 16.147 0.00 0.00 4AKE -ATOM 179 CB LYS 4 13 -4.637 9.763 14.259 0.00 0.00 4AKE -ATOM 180 HB1 LYS 4 13 -4.992 10.682 13.727 0.00 0.00 4AKE -ATOM 181 HB2 LYS 4 13 -4.720 8.933 13.530 0.00 0.00 4AKE -ATOM 182 CG LYS 4 13 -3.170 10.008 14.659 0.00 0.00 4AKE -ATOM 183 HG1 LYS 4 13 -2.740 9.142 15.198 0.00 0.00 4AKE -ATOM 184 HG2 LYS 4 13 -3.161 10.865 15.380 0.00 0.00 4AKE -ATOM 185 CD LYS 4 13 -2.307 10.429 13.455 0.00 0.00 4AKE -ATOM 186 HD1 LYS 4 13 -1.324 10.800 13.819 0.00 0.00 4AKE -ATOM 187 HD2 LYS 4 13 -2.813 11.295 12.966 0.00 0.00 4AKE -ATOM 188 CE LYS 4 13 -2.097 9.371 12.380 0.00 0.00 4AKE -ATOM 189 HE1 LYS 4 13 -1.557 9.793 11.503 0.00 0.00 4AKE -ATOM 190 HE2 LYS 4 13 -3.066 8.949 12.037 0.00 0.00 4AKE -ATOM 191 NZ LYS 4 13 -1.274 8.303 12.963 0.00 0.00 4AKE -ATOM 192 HZ1 LYS 4 13 -1.599 8.104 13.926 0.00 0.00 4AKE -ATOM 193 HZ2 LYS 4 13 -0.272 8.622 13.051 0.00 0.00 4AKE -ATOM 194 HZ3 LYS 4 13 -1.273 7.438 12.403 0.00 0.00 4AKE -ATOM 195 C LYS 4 13 -7.040 9.537 15.013 0.00 0.00 4AKE -ATOM 196 O LYS 4 13 -7.814 10.319 15.546 0.00 0.00 4AKE -ATOM 197 N GLY 4 14 -7.464 8.657 14.074 0.00 0.00 4AKE -ATOM 198 HN GLY 4 14 -6.800 8.143 13.552 0.00 0.00 4AKE -ATOM 199 CA GLY 4 14 -8.847 8.577 13.578 0.00 0.00 4AKE -ATOM 200 HA1 GLY 4 14 -8.911 7.743 12.897 0.00 0.00 4AKE -ATOM 201 HA2 GLY 4 14 -9.062 9.511 13.078 0.00 0.00 4AKE -ATOM 202 C GLY 4 14 -9.917 8.374 14.628 0.00 0.00 4AKE -ATOM 203 O GLY 4 14 -10.980 8.983 14.586 0.00 0.00 4AKE -ATOM 204 N THR 4 15 -9.628 7.540 15.647 0.00 0.00 4AKE -ATOM 205 HN THR 4 15 -8.770 7.043 15.643 0.00 0.00 4AKE -ATOM 206 CA THR 4 15 -10.459 7.331 16.838 0.00 0.00 4AKE -ATOM 207 HA THR 4 15 -11.394 6.889 16.525 0.00 0.00 4AKE -ATOM 208 CB THR 4 15 -9.758 6.429 17.855 0.00 0.00 4AKE -ATOM 209 HB THR 4 15 -8.795 6.894 18.172 0.00 0.00 4AKE -ATOM 210 OG1 THR 4 15 -9.451 5.169 17.276 0.00 0.00 4AKE -ATOM 211 HG1 THR 4 15 -10.293 4.694 17.292 0.00 0.00 4AKE -ATOM 212 CG2 THR 4 15 -10.605 6.155 19.105 0.00 0.00 4AKE -ATOM 213 HG21 THR 4 15 -11.620 5.794 18.837 0.00 0.00 4AKE -ATOM 214 HG22 THR 4 15 -10.710 7.075 19.720 0.00 0.00 4AKE -ATOM 215 HG23 THR 4 15 -10.120 5.388 19.747 0.00 0.00 4AKE -ATOM 216 C THR 4 15 -10.793 8.632 17.539 0.00 0.00 4AKE -ATOM 217 O THR 4 15 -11.934 8.922 17.892 0.00 0.00 4AKE -ATOM 218 N GLN 4 16 -9.775 9.485 17.729 0.00 0.00 4AKE -ATOM 219 HN GLN 4 16 -8.852 9.254 17.420 0.00 0.00 4AKE -ATOM 220 CA GLN 4 16 -9.946 10.775 18.346 0.00 0.00 4AKE -ATOM 221 HA GLN 4 16 -10.722 10.698 19.093 0.00 0.00 4AKE -ATOM 222 CB GLN 4 16 -8.627 11.184 19.029 0.00 0.00 4AKE -ATOM 223 HB1 GLN 4 16 -8.721 12.222 19.405 0.00 0.00 4AKE -ATOM 224 HB2 GLN 4 16 -7.806 11.175 18.275 0.00 0.00 4AKE -ATOM 225 CG GLN 4 16 -8.242 10.233 20.192 0.00 0.00 4AKE -ATOM 226 HG1 GLN 4 16 -7.330 10.583 20.707 0.00 0.00 4AKE -ATOM 227 HG2 GLN 4 16 -8.032 9.217 19.793 0.00 0.00 4AKE -ATOM 228 CD GLN 4 16 -9.317 10.061 21.267 0.00 0.00 4AKE -ATOM 229 OE1 GLN 4 16 -9.498 8.981 21.807 0.00 0.00 4AKE -ATOM 230 NE2 GLN 4 16 -10.039 11.155 21.602 0.00 0.00 4AKE -ATOM 231 HE21 GLN 4 16 -10.681 11.038 22.354 0.00 0.00 4AKE -ATOM 232 HE22 GLN 4 16 -9.889 12.012 21.129 0.00 0.00 4AKE -ATOM 233 C GLN 4 16 -10.427 11.851 17.392 0.00 0.00 4AKE -ATOM 234 O GLN 4 16 -11.102 12.793 17.807 0.00 0.00 4AKE -ATOM 235 N ALA 4 17 -10.132 11.725 16.087 0.00 0.00 4AKE -ATOM 236 HN ALA 4 17 -9.503 11.000 15.790 0.00 0.00 4AKE -ATOM 237 CA ALA 4 17 -10.613 12.592 15.034 0.00 0.00 4AKE -ATOM 238 HA ALA 4 17 -10.229 13.574 15.251 0.00 0.00 4AKE -ATOM 239 CB ALA 4 17 -10.095 12.110 13.664 0.00 0.00 4AKE -ATOM 240 HB1 ALA 4 17 -10.543 11.132 13.392 0.00 0.00 4AKE -ATOM 241 HB2 ALA 4 17 -8.991 11.989 13.680 0.00 0.00 4AKE -ATOM 242 HB3 ALA 4 17 -10.352 12.832 12.862 0.00 0.00 4AKE -ATOM 243 C ALA 4 17 -12.130 12.718 14.980 0.00 0.00 4AKE -ATOM 244 O ALA 4 17 -12.675 13.810 14.849 0.00 0.00 4AKE -ATOM 245 N GLN 4 18 -12.836 11.585 15.151 0.00 0.00 4AKE -ATOM 246 HN GLN 4 18 -12.338 10.718 15.195 0.00 0.00 4AKE -ATOM 247 CA GLN 4 18 -14.284 11.508 15.252 0.00 0.00 4AKE -ATOM 248 HA GLN 4 18 -14.696 11.844 14.315 0.00 0.00 4AKE -ATOM 249 CB GLN 4 18 -14.695 10.044 15.527 0.00 0.00 4AKE -ATOM 250 HB1 GLN 4 18 -15.789 9.992 15.733 0.00 0.00 4AKE -ATOM 251 HB2 GLN 4 18 -14.150 9.717 16.442 0.00 0.00 4AKE -ATOM 252 CG GLN 4 18 -14.363 9.086 14.353 0.00 0.00 4AKE -ATOM 253 HG1 GLN 4 18 -13.387 9.353 13.893 0.00 0.00 4AKE -ATOM 254 HG2 GLN 4 18 -15.130 9.178 13.557 0.00 0.00 4AKE -ATOM 255 CD GLN 4 18 -14.255 7.610 14.760 0.00 0.00 4AKE -ATOM 256 OE1 GLN 4 18 -13.706 6.775 14.059 0.00 0.00 4AKE -ATOM 257 NE2 GLN 4 18 -14.820 7.244 15.934 0.00 0.00 4AKE -ATOM 258 HE21 GLN 4 18 -14.672 6.299 16.217 0.00 0.00 4AKE -ATOM 259 HE22 GLN 4 18 -15.197 7.934 16.536 0.00 0.00 4AKE -ATOM 260 C GLN 4 18 -14.879 12.401 16.334 0.00 0.00 4AKE -ATOM 261 O GLN 4 18 -15.813 13.157 16.083 0.00 0.00 4AKE -ATOM 262 N PHE 4 19 -14.299 12.364 17.551 0.00 0.00 4AKE -ATOM 263 HN PHE 4 19 -13.535 11.745 17.698 0.00 0.00 4AKE -ATOM 264 CA PHE 4 19 -14.641 13.239 18.661 0.00 0.00 4AKE -ATOM 265 HA PHE 4 19 -15.697 13.124 18.864 0.00 0.00 4AKE -ATOM 266 CB PHE 4 19 -13.860 12.765 19.939 0.00 0.00 4AKE -ATOM 267 HB1 PHE 4 19 -12.954 12.206 19.627 0.00 0.00 4AKE -ATOM 268 HB2 PHE 4 19 -14.506 12.081 20.528 0.00 0.00 4AKE -ATOM 269 CG PHE 4 19 -13.422 13.893 20.833 0.00 0.00 4AKE -ATOM 270 CD1 PHE 4 19 -14.370 14.656 21.534 0.00 0.00 4AKE -ATOM 271 HD1 PHE 4 19 -15.410 14.361 21.528 0.00 0.00 4AKE -ATOM 272 CE1 PHE 4 19 -13.990 15.853 22.151 0.00 0.00 4AKE -ATOM 273 HE1 PHE 4 19 -14.725 16.446 22.674 0.00 0.00 4AKE -ATOM 274 CZ PHE 4 19 -12.662 16.290 22.067 0.00 0.00 4AKE -ATOM 275 HZ PHE 4 19 -12.364 17.237 22.486 0.00 0.00 4AKE -ATOM 276 CD2 PHE 4 19 -12.084 14.318 20.799 0.00 0.00 4AKE -ATOM 277 HD2 PHE 4 19 -11.363 13.767 20.215 0.00 0.00 4AKE -ATOM 278 CE2 PHE 4 19 -11.707 15.521 21.402 0.00 0.00 4AKE -ATOM 279 HE2 PHE 4 19 -10.694 15.884 21.323 0.00 0.00 4AKE -ATOM 280 C PHE 4 19 -14.448 14.726 18.302 0.00 0.00 4AKE -ATOM 281 O PHE 4 19 -15.318 15.562 18.530 0.00 0.00 4AKE -ATOM 282 N ILE 4 20 -13.284 15.091 17.724 0.00 0.00 4AKE -ATOM 283 HN ILE 4 20 -12.587 14.401 17.539 0.00 0.00 4AKE -ATOM 284 CA ILE 4 20 -12.977 16.470 17.360 0.00 0.00 4AKE -ATOM 285 HA ILE 4 20 -13.096 17.067 18.251 0.00 0.00 4AKE -ATOM 286 CB ILE 4 20 -11.535 16.604 16.862 0.00 0.00 4AKE -ATOM 287 HB ILE 4 20 -11.395 15.879 16.027 0.00 0.00 4AKE -ATOM 288 CG2 ILE 4 20 -11.252 18.032 16.345 0.00 0.00 4AKE -ATOM 289 HG21 ILE 4 20 -11.417 18.778 17.153 0.00 0.00 4AKE -ATOM 290 HG22 ILE 4 20 -11.904 18.292 15.486 0.00 0.00 4AKE -ATOM 291 HG23 ILE 4 20 -10.198 18.106 16.008 0.00 0.00 4AKE -ATOM 292 CG1 ILE 4 20 -10.518 16.263 17.977 0.00 0.00 4AKE -ATOM 293 HG11 ILE 4 20 -10.968 15.542 18.689 0.00 0.00 4AKE -ATOM 294 HG12 ILE 4 20 -10.293 17.190 18.552 0.00 0.00 4AKE -ATOM 295 CD ILE 4 20 -9.218 15.655 17.438 0.00 0.00 4AKE -ATOM 296 HD1 ILE 4 20 -8.747 16.315 16.681 0.00 0.00 4AKE -ATOM 297 HD2 ILE 4 20 -9.431 14.673 16.963 0.00 0.00 4AKE -ATOM 298 HD3 ILE 4 20 -8.494 15.486 18.264 0.00 0.00 4AKE -ATOM 299 C ILE 4 20 -13.968 17.003 16.321 0.00 0.00 4AKE -ATOM 300 O ILE 4 20 -14.466 18.124 16.394 0.00 0.00 4AKE -ATOM 301 N MET 4 21 -14.315 16.171 15.338 0.00 0.00 4AKE -ATOM 302 HN MET 4 21 -13.880 15.269 15.281 0.00 0.00 4AKE -ATOM 303 CA MET 4 21 -15.333 16.443 14.348 0.00 0.00 4AKE -ATOM 304 HA MET 4 21 -15.061 17.347 13.819 0.00 0.00 4AKE -ATOM 305 CB MET 4 21 -15.306 15.252 13.373 0.00 0.00 4AKE -ATOM 306 HB1 MET 4 21 -15.390 14.327 13.979 0.00 0.00 4AKE -ATOM 307 HB2 MET 4 21 -14.299 15.231 12.897 0.00 0.00 4AKE -ATOM 308 CG MET 4 21 -16.379 15.255 12.274 0.00 0.00 4AKE -ATOM 309 HG1 MET 4 21 -16.302 16.222 11.725 0.00 0.00 4AKE -ATOM 310 HG2 MET 4 21 -17.387 15.230 12.745 0.00 0.00 4AKE -ATOM 311 SD MET 4 21 -16.218 13.866 11.108 0.00 0.00 4AKE -ATOM 312 CE MET 4 21 -16.435 12.486 12.277 0.00 0.00 4AKE -ATOM 313 HE1 MET 4 21 -17.294 11.847 11.988 0.00 0.00 4AKE -ATOM 314 HE2 MET 4 21 -16.625 12.831 13.317 0.00 0.00 4AKE -ATOM 315 HE3 MET 4 21 -15.525 11.845 12.290 0.00 0.00 4AKE -ATOM 316 C MET 4 21 -16.735 16.694 14.922 0.00 0.00 4AKE -ATOM 317 O MET 4 21 -17.307 17.759 14.698 0.00 0.00 4AKE -ATOM 318 N GLU 4 22 -17.325 15.753 15.703 0.00 0.00 4AKE -ATOM 319 HN GLU 4 22 -16.862 14.889 15.913 0.00 0.00 4AKE -ATOM 320 CA GLU 4 22 -18.661 15.922 16.282 0.00 0.00 4AKE -ATOM 321 HA GLU 4 22 -19.338 16.132 15.465 0.00 0.00 4AKE -ATOM 322 CB GLU 4 22 -19.177 14.638 17.014 0.00 0.00 4AKE -ATOM 323 HB1 GLU 4 22 -19.162 13.788 16.297 0.00 0.00 4AKE -ATOM 324 HB2 GLU 4 22 -20.238 14.801 17.309 0.00 0.00 4AKE -ATOM 325 CG GLU 4 22 -18.373 14.227 18.282 0.00 0.00 4AKE -ATOM 326 HG1 GLU 4 22 -18.282 15.085 18.975 0.00 0.00 4AKE -ATOM 327 HG2 GLU 4 22 -17.362 13.919 17.963 0.00 0.00 4AKE -ATOM 328 CD GLU 4 22 -18.947 13.078 19.114 0.00 0.00 4AKE -ATOM 329 OE1 GLU 4 22 -19.038 11.943 18.583 0.00 0.00 4AKE -ATOM 330 OE2 GLU 4 22 -19.218 13.316 20.325 0.00 0.00 4AKE -ATOM 331 C GLU 4 22 -18.777 17.116 17.229 0.00 0.00 4AKE -ATOM 332 O GLU 4 22 -19.790 17.811 17.270 0.00 0.00 4AKE -ATOM 333 N LYS 4 23 -17.717 17.389 18.014 0.00 0.00 4AKE -ATOM 334 HN LYS 4 23 -16.915 16.793 17.961 0.00 0.00 4AKE -ATOM 335 CA LYS 4 23 -17.760 18.355 19.088 0.00 0.00 4AKE -ATOM 336 HA LYS 4 23 -18.772 18.392 19.470 0.00 0.00 4AKE -ATOM 337 CB LYS 4 23 -16.829 17.864 20.225 0.00 0.00 4AKE -ATOM 338 HB1 LYS 4 23 -15.767 18.041 19.953 0.00 0.00 4AKE -ATOM 339 HB2 LYS 4 23 -16.954 16.757 20.293 0.00 0.00 4AKE -ATOM 340 CG LYS 4 23 -17.159 18.457 21.606 0.00 0.00 4AKE -ATOM 341 HG1 LYS 4 23 -17.411 17.621 22.298 0.00 0.00 4AKE -ATOM 342 HG2 LYS 4 23 -18.065 19.099 21.515 0.00 0.00 4AKE -ATOM 343 CD LYS 4 23 -16.001 19.280 22.194 0.00 0.00 4AKE -ATOM 344 HD1 LYS 4 23 -15.698 20.042 21.441 0.00 0.00 4AKE -ATOM 345 HD2 LYS 4 23 -15.137 18.596 22.355 0.00 0.00 4AKE -ATOM 346 CE LYS 4 23 -16.355 19.994 23.505 0.00 0.00 4AKE -ATOM 347 HE1 LYS 4 23 -16.785 19.255 24.219 0.00 0.00 4AKE -ATOM 348 HE2 LYS 4 23 -17.101 20.796 23.332 0.00 0.00 4AKE -ATOM 349 NZ LYS 4 23 -15.154 20.575 24.132 0.00 0.00 4AKE -ATOM 350 HZ1 LYS 4 23 -14.320 20.505 23.511 0.00 0.00 4AKE -ATOM 351 HZ2 LYS 4 23 -14.945 20.013 24.992 0.00 0.00 4AKE -ATOM 352 HZ3 LYS 4 23 -15.218 21.586 24.381 0.00 0.00 4AKE -ATOM 353 C LYS 4 23 -17.405 19.771 18.649 0.00 0.00 4AKE -ATOM 354 O LYS 4 23 -17.920 20.748 19.192 0.00 0.00 4AKE -ATOM 355 N TYR 4 24 -16.505 19.927 17.655 0.00 0.00 4AKE -ATOM 356 HN TYR 4 24 -16.084 19.122 17.234 0.00 0.00 4AKE -ATOM 357 CA TYR 4 24 -16.048 21.235 17.200 0.00 0.00 4AKE -ATOM 358 HA TYR 4 24 -16.425 22.003 17.863 0.00 0.00 4AKE -ATOM 359 CB TYR 4 24 -14.496 21.333 17.194 0.00 0.00 4AKE -ATOM 360 HB1 TYR 4 24 -14.167 22.325 16.823 0.00 0.00 4AKE -ATOM 361 HB2 TYR 4 24 -14.067 20.546 16.536 0.00 0.00 4AKE -ATOM 362 CG TYR 4 24 -13.950 21.151 18.583 0.00 0.00 4AKE -ATOM 363 CD1 TYR 4 24 -13.906 22.214 19.515 0.00 0.00 4AKE -ATOM 364 HD1 TYR 4 24 -14.262 23.189 19.224 0.00 0.00 4AKE -ATOM 365 CE1 TYR 4 24 -13.422 21.995 20.808 0.00 0.00 4AKE -ATOM 366 HE1 TYR 4 24 -13.411 22.818 21.521 0.00 0.00 4AKE -ATOM 367 CZ TYR 4 24 -12.985 20.727 21.212 0.00 0.00 4AKE -ATOM 368 OH TYR 4 24 -12.572 20.383 22.485 0.00 0.00 4AKE -ATOM 369 HH TYR 4 24 -12.523 21.238 23.064 0.00 0.00 4AKE -ATOM 370 CD2 TYR 4 24 -13.489 19.898 18.994 0.00 0.00 4AKE -ATOM 371 HD2 TYR 4 24 -13.530 19.079 18.300 0.00 0.00 4AKE -ATOM 372 CE2 TYR 4 24 -13.017 19.668 20.278 0.00 0.00 4AKE -ATOM 373 HE2 TYR 4 24 -12.698 18.689 20.583 0.00 0.00 4AKE -ATOM 374 C TYR 4 24 -16.576 21.610 15.817 0.00 0.00 4AKE -ATOM 375 O TYR 4 24 -16.387 22.739 15.365 0.00 0.00 4AKE -ATOM 376 N GLY 4 25 -17.243 20.688 15.087 0.00 0.00 4AKE -ATOM 377 HN GLY 4 25 -17.343 19.746 15.420 0.00 0.00 4AKE -ATOM 378 CA GLY 4 25 -17.969 21.003 13.852 0.00 0.00 4AKE -ATOM 379 HA1 GLY 4 25 -18.366 22.006 13.921 0.00 0.00 4AKE -ATOM 380 HA2 GLY 4 25 -18.748 20.262 13.748 0.00 0.00 4AKE -ATOM 381 C GLY 4 25 -17.159 20.942 12.583 0.00 0.00 4AKE -ATOM 382 O GLY 4 25 -17.698 20.980 11.479 0.00 0.00 4AKE -ATOM 383 N ILE 4 26 -15.828 20.878 12.698 0.00 0.00 4AKE -ATOM 384 HN ILE 4 26 -15.440 20.857 13.611 0.00 0.00 4AKE -ATOM 385 CA ILE 4 26 -14.909 20.877 11.572 0.00 0.00 4AKE -ATOM 386 HA ILE 4 26 -15.260 21.637 10.892 0.00 0.00 4AKE -ATOM 387 CB ILE 4 26 -13.494 21.260 12.008 0.00 0.00 4AKE -ATOM 388 HB ILE 4 26 -12.806 21.137 11.139 0.00 0.00 4AKE -ATOM 389 CG2 ILE 4 26 -13.493 22.756 12.393 0.00 0.00 4AKE -ATOM 390 HG21 ILE 4 26 -14.176 22.942 13.250 0.00 0.00 4AKE -ATOM 391 HG22 ILE 4 26 -13.821 23.375 11.532 0.00 0.00 4AKE -ATOM 392 HG23 ILE 4 26 -12.472 23.072 12.684 0.00 0.00 4AKE -ATOM 393 CG1 ILE 4 26 -12.967 20.366 13.160 0.00 0.00 4AKE -ATOM 394 HG11 ILE 4 26 -13.099 19.296 12.881 0.00 0.00 4AKE -ATOM 395 HG12 ILE 4 26 -13.571 20.537 14.078 0.00 0.00 4AKE -ATOM 396 CD ILE 4 26 -11.486 20.597 13.475 0.00 0.00 4AKE -ATOM 397 HD1 ILE 4 26 -11.320 21.599 13.923 0.00 0.00 4AKE -ATOM 398 HD2 ILE 4 26 -10.876 20.517 12.551 0.00 0.00 4AKE -ATOM 399 HD3 ILE 4 26 -11.123 19.832 14.190 0.00 0.00 4AKE -ATOM 400 C ILE 4 26 -14.869 19.536 10.820 0.00 0.00 4AKE -ATOM 401 O ILE 4 26 -14.909 18.476 11.450 0.00 0.00 4AKE -ATOM 402 N PRO 4 27 -14.785 19.475 9.491 0.00 0.00 4AKE -ATOM 403 CD PRO 4 27 -14.989 20.599 8.575 0.00 0.00 4AKE -ATOM 404 HD1 PRO 4 27 -14.359 21.472 8.845 0.00 0.00 4AKE -ATOM 405 HD2 PRO 4 27 -16.065 20.889 8.590 0.00 0.00 4AKE -ATOM 406 CA PRO 4 27 -14.747 18.196 8.790 0.00 0.00 4AKE -ATOM 407 HA PRO 4 27 -15.499 17.539 9.205 0.00 0.00 4AKE -ATOM 408 CB PRO 4 27 -15.055 18.576 7.328 0.00 0.00 4AKE -ATOM 409 HB1 PRO 4 27 -16.156 18.534 7.169 0.00 0.00 4AKE -ATOM 410 HB2 PRO 4 27 -14.556 17.924 6.584 0.00 0.00 4AKE -ATOM 411 CG PRO 4 27 -14.609 20.035 7.211 0.00 0.00 4AKE -ATOM 412 HG1 PRO 4 27 -13.506 20.088 7.078 0.00 0.00 4AKE -ATOM 413 HG2 PRO 4 27 -15.103 20.568 6.373 0.00 0.00 4AKE -ATOM 414 C PRO 4 27 -13.403 17.486 8.901 0.00 0.00 4AKE -ATOM 415 O PRO 4 27 -12.343 18.115 8.856 0.00 0.00 4AKE -ATOM 416 N GLN 4 28 -13.428 16.144 9.010 0.00 0.00 4AKE -ATOM 417 HN GLN 4 28 -14.294 15.669 9.125 0.00 0.00 4AKE -ATOM 418 CA GLN 4 28 -12.252 15.300 8.954 0.00 0.00 4AKE -ATOM 419 HA GLN 4 28 -11.438 15.798 9.457 0.00 0.00 4AKE -ATOM 420 CB GLN 4 28 -12.525 13.953 9.668 0.00 0.00 4AKE -ATOM 421 HB1 GLN 4 28 -13.347 13.440 9.119 0.00 0.00 4AKE -ATOM 422 HB2 GLN 4 28 -12.907 14.167 10.693 0.00 0.00 4AKE -ATOM 423 CG GLN 4 28 -11.308 12.994 9.798 0.00 0.00 4AKE -ATOM 424 HG1 GLN 4 28 -10.601 13.365 10.566 0.00 0.00 4AKE -ATOM 425 HG2 GLN 4 28 -10.775 12.902 8.832 0.00 0.00 4AKE -ATOM 426 CD GLN 4 28 -11.800 11.590 10.201 0.00 0.00 4AKE -ATOM 427 OE1 GLN 4 28 -12.962 11.363 10.417 0.00 0.00 4AKE -ATOM 428 NE2 GLN 4 28 -10.839 10.618 10.271 0.00 0.00 4AKE -ATOM 429 HE21 GLN 4 28 -11.186 9.683 10.363 0.00 0.00 4AKE -ATOM 430 HE22 GLN 4 28 -9.874 10.815 10.272 0.00 0.00 4AKE -ATOM 431 C GLN 4 28 -11.813 15.047 7.514 0.00 0.00 4AKE -ATOM 432 O GLN 4 28 -12.562 14.577 6.658 0.00 0.00 4AKE -ATOM 433 N ILE 4 29 -10.551 15.379 7.209 0.00 0.00 4AKE -ATOM 434 HN ILE 4 29 -9.970 15.823 7.903 0.00 0.00 4AKE -ATOM 435 CA ILE 4 29 -9.920 15.175 5.925 0.00 0.00 4AKE -ATOM 436 HA ILE 4 29 -10.639 14.798 5.212 0.00 0.00 4AKE -ATOM 437 CB ILE 4 29 -9.363 16.494 5.388 0.00 0.00 4AKE -ATOM 438 HB ILE 4 29 -8.654 16.912 6.142 0.00 0.00 4AKE -ATOM 439 CG2 ILE 4 29 -8.610 16.289 4.056 0.00 0.00 4AKE -ATOM 440 HG21 ILE 4 29 -9.292 15.885 3.285 0.00 0.00 4AKE -ATOM 441 HG22 ILE 4 29 -7.750 15.599 4.179 0.00 0.00 4AKE -ATOM 442 HG23 ILE 4 29 -8.202 17.253 3.684 0.00 0.00 4AKE -ATOM 443 CG1 ILE 4 29 -10.518 17.511 5.218 0.00 0.00 4AKE -ATOM 444 HG11 ILE 4 29 -11.037 17.652 6.194 0.00 0.00 4AKE -ATOM 445 HG12 ILE 4 29 -11.271 17.105 4.508 0.00 0.00 4AKE -ATOM 446 CD ILE 4 29 -10.048 18.884 4.733 0.00 0.00 4AKE -ATOM 447 HD1 ILE 4 29 -9.744 18.862 3.666 0.00 0.00 4AKE -ATOM 448 HD2 ILE 4 29 -9.191 19.242 5.342 0.00 0.00 4AKE -ATOM 449 HD3 ILE 4 29 -10.871 19.620 4.839 0.00 0.00 4AKE -ATOM 450 C ILE 4 29 -8.866 14.093 6.122 0.00 0.00 4AKE -ATOM 451 O ILE 4 29 -7.693 14.349 6.392 0.00 0.00 4AKE -ATOM 452 N SER 4 30 -9.299 12.821 6.018 0.00 0.00 4AKE -ATOM 453 HN SER 4 30 -10.263 12.643 5.844 0.00 0.00 4AKE -ATOM 454 CA SER 4 30 -8.450 11.644 6.182 0.00 0.00 4AKE -ATOM 455 HA SER 4 30 -7.572 11.911 6.747 0.00 0.00 4AKE -ATOM 456 CB SER 4 30 -9.171 10.501 6.962 0.00 0.00 4AKE -ATOM 457 HB1 SER 4 30 -10.210 10.395 6.578 0.00 0.00 4AKE -ATOM 458 HB2 SER 4 30 -9.244 10.808 8.030 0.00 0.00 4AKE -ATOM 459 OG SER 4 30 -8.503 9.231 6.888 0.00 0.00 4AKE -ATOM 460 HG1 SER 4 30 -9.153 8.571 7.256 0.00 0.00 4AKE -ATOM 461 C SER 4 30 -7.982 11.130 4.834 0.00 0.00 4AKE -ATOM 462 O SER 4 30 -8.767 10.674 4.000 0.00 0.00 4AKE -ATOM 463 N THR 4 31 -6.659 11.165 4.571 0.00 0.00 4AKE -ATOM 464 HN THR 4 31 -6.026 11.531 5.257 0.00 0.00 4AKE -ATOM 465 CA THR 4 31 -6.086 10.679 3.312 0.00 0.00 4AKE -ATOM 466 HA THR 4 31 -6.658 11.093 2.498 0.00 0.00 4AKE -ATOM 467 CB THR 4 31 -4.631 11.052 3.074 0.00 0.00 4AKE -ATOM 468 HB THR 4 31 -4.212 10.498 2.197 0.00 0.00 4AKE -ATOM 469 OG1 THR 4 31 -3.825 10.808 4.221 0.00 0.00 4AKE -ATOM 470 HG1 THR 4 31 -3.044 11.367 4.120 0.00 0.00 4AKE -ATOM 471 CG2 THR 4 31 -4.586 12.546 2.752 0.00 0.00 4AKE -ATOM 472 HG21 THR 4 31 -4.990 13.152 3.591 0.00 0.00 4AKE -ATOM 473 HG22 THR 4 31 -5.191 12.762 1.844 0.00 0.00 4AKE -ATOM 474 HG23 THR 4 31 -3.547 12.871 2.542 0.00 0.00 4AKE -ATOM 475 C THR 4 31 -6.191 9.193 3.144 0.00 0.00 4AKE -ATOM 476 O THR 4 31 -6.322 8.690 2.033 0.00 0.00 4AKE -ATOM 477 N GLY 4 32 -6.177 8.428 4.248 0.00 0.00 4AKE -ATOM 478 HN GLY 4 32 -6.184 8.897 5.133 0.00 0.00 4AKE -ATOM 479 CA GLY 4 32 -6.312 6.983 4.176 0.00 0.00 4AKE -ATOM 480 HA1 GLY 4 32 -6.153 6.595 5.167 0.00 0.00 4AKE -ATOM 481 HA2 GLY 4 32 -5.621 6.603 3.437 0.00 0.00 4AKE -ATOM 482 C GLY 4 32 -7.685 6.558 3.745 0.00 0.00 4AKE -ATOM 483 O GLY 4 32 -7.845 5.612 2.977 0.00 0.00 4AKE -ATOM 484 N ASP 4 33 -8.710 7.248 4.254 0.00 0.00 4AKE -ATOM 485 HN ASP 4 33 -8.573 7.994 4.912 0.00 0.00 4AKE -ATOM 486 CA ASP 4 33 -10.094 6.960 3.959 0.00 0.00 4AKE -ATOM 487 HA ASP 4 33 -10.218 5.889 3.892 0.00 0.00 4AKE -ATOM 488 CB ASP 4 33 -10.973 7.464 5.119 0.00 0.00 4AKE -ATOM 489 HB1 ASP 4 33 -12.051 7.294 4.938 0.00 0.00 4AKE -ATOM 490 HB2 ASP 4 33 -10.802 8.544 5.309 0.00 0.00 4AKE -ATOM 491 CG ASP 4 33 -10.534 6.653 6.324 0.00 0.00 4AKE -ATOM 492 OD1 ASP 4 33 -10.402 5.397 6.186 0.00 0.00 4AKE -ATOM 493 OD2 ASP 4 33 -10.159 7.270 7.345 0.00 0.00 4AKE -ATOM 494 C ASP 4 33 -10.485 7.452 2.579 0.00 0.00 4AKE -ATOM 495 O ASP 4 33 -11.147 6.727 1.840 0.00 0.00 4AKE -ATOM 496 N MET 4 34 -9.992 8.631 2.141 0.00 0.00 4AKE -ATOM 497 HN MET 4 34 -9.513 9.240 2.778 0.00 0.00 4AKE -ATOM 498 CA MET 4 34 -10.082 9.055 0.748 0.00 0.00 4AKE -ATOM 499 HA MET 4 34 -11.131 9.102 0.492 0.00 0.00 4AKE -ATOM 500 CB MET 4 34 -9.469 10.460 0.535 0.00 0.00 4AKE -ATOM 501 HB1 MET 4 34 -9.399 10.667 -0.558 0.00 0.00 4AKE -ATOM 502 HB2 MET 4 34 -8.440 10.486 0.953 0.00 0.00 4AKE -ATOM 503 CG MET 4 34 -10.326 11.578 1.159 0.00 0.00 4AKE -ATOM 504 HG1 MET 4 34 -10.339 11.459 2.265 0.00 0.00 4AKE -ATOM 505 HG2 MET 4 34 -11.373 11.436 0.810 0.00 0.00 4AKE -ATOM 506 SD MET 4 34 -9.779 13.252 0.709 0.00 0.00 4AKE -ATOM 507 CE MET 4 34 -8.692 13.446 2.142 0.00 0.00 4AKE -ATOM 508 HE1 MET 4 34 -8.006 12.584 2.242 0.00 0.00 4AKE -ATOM 509 HE2 MET 4 34 -9.284 13.510 3.080 0.00 0.00 4AKE -ATOM 510 HE3 MET 4 34 -8.073 14.363 2.053 0.00 0.00 4AKE -ATOM 511 C MET 4 34 -9.464 8.066 -0.243 0.00 0.00 4AKE -ATOM 512 O MET 4 34 -10.123 7.645 -1.193 0.00 0.00 4AKE -ATOM 513 N LEU 4 35 -8.210 7.616 -0.018 0.00 0.00 4AKE -ATOM 514 HN LEU 4 35 -7.667 7.994 0.736 0.00 0.00 4AKE -ATOM 515 CA LEU 4 35 -7.565 6.585 -0.822 0.00 0.00 4AKE -ATOM 516 HA LEU 4 35 -7.530 6.933 -1.845 0.00 0.00 4AKE -ATOM 517 CB LEU 4 35 -6.122 6.323 -0.314 0.00 0.00 4AKE -ATOM 518 HB1 LEU 4 35 -5.720 5.400 -0.787 0.00 0.00 4AKE -ATOM 519 HB2 LEU 4 35 -6.162 6.154 0.784 0.00 0.00 4AKE -ATOM 520 CG LEU 4 35 -5.109 7.455 -0.599 0.00 0.00 4AKE -ATOM 521 HG LEU 4 35 -5.544 8.427 -0.269 0.00 0.00 4AKE -ATOM 522 CD1 LEU 4 35 -3.809 7.215 0.187 0.00 0.00 4AKE -ATOM 523 HD11 LEU 4 35 -3.385 6.221 -0.072 0.00 0.00 4AKE -ATOM 524 HD12 LEU 4 35 -4.009 7.246 1.278 0.00 0.00 4AKE -ATOM 525 HD13 LEU 4 35 -3.058 7.994 -0.062 0.00 0.00 4AKE -ATOM 526 CD2 LEU 4 35 -4.784 7.566 -2.091 0.00 0.00 4AKE -ATOM 527 HD21 LEU 4 35 -5.692 7.759 -2.697 0.00 0.00 4AKE -ATOM 528 HD22 LEU 4 35 -4.338 6.615 -2.426 0.00 0.00 4AKE -ATOM 529 HD23 LEU 4 35 -4.051 8.378 -2.280 0.00 0.00 4AKE -ATOM 530 C LEU 4 35 -8.347 5.264 -0.852 0.00 0.00 4AKE -ATOM 531 O LEU 4 35 -8.646 4.710 -1.906 0.00 0.00 4AKE -ATOM 532 N ARG 4 36 -8.757 4.728 0.315 0.00 0.00 4AKE -ATOM 533 HN ARG 4 36 -8.503 5.181 1.173 0.00 0.00 4AKE -ATOM 534 CA ARG 4 36 -9.562 3.516 0.392 0.00 0.00 4AKE -ATOM 535 HA ARG 4 36 -9.068 2.749 -0.191 0.00 0.00 4AKE -ATOM 536 CB ARG 4 36 -9.711 3.065 1.858 0.00 0.00 4AKE -ATOM 537 HB1 ARG 4 36 -10.587 2.388 1.971 0.00 0.00 4AKE -ATOM 538 HB2 ARG 4 36 -9.907 3.973 2.476 0.00 0.00 4AKE -ATOM 539 CG ARG 4 36 -8.484 2.321 2.395 0.00 0.00 4AKE -ATOM 540 HG1 ARG 4 36 -7.608 3.009 2.391 0.00 0.00 4AKE -ATOM 541 HG2 ARG 4 36 -8.235 1.489 1.697 0.00 0.00 4AKE -ATOM 542 CD ARG 4 36 -8.731 1.759 3.797 0.00 0.00 4AKE -ATOM 543 HD1 ARG 4 36 -7.913 1.066 4.109 0.00 0.00 4AKE -ATOM 544 HD2 ARG 4 36 -9.691 1.197 3.812 0.00 0.00 4AKE -ATOM 545 NE ARG 4 36 -8.853 2.900 4.759 0.00 0.00 4AKE -ATOM 546 HE ARG 4 36 -9.708 3.407 4.928 0.00 0.00 4AKE -ATOM 547 CZ ARG 4 36 -7.800 3.483 5.335 0.00 0.00 4AKE -ATOM 548 NH1 ARG 4 36 -6.563 3.135 5.004 0.00 0.00 4AKE -ATOM 549 HH11 ARG 4 36 -6.447 2.446 4.297 0.00 0.00 4AKE -ATOM 550 HH12 ARG 4 36 -5.803 3.411 5.562 0.00 0.00 4AKE -ATOM 551 NH2 ARG 4 36 -8.005 4.398 6.273 0.00 0.00 4AKE -ATOM 552 HH21 ARG 4 36 -7.345 5.107 6.430 0.00 0.00 4AKE -ATOM 553 HH22 ARG 4 36 -8.975 4.773 6.342 0.00 0.00 4AKE -ATOM 554 C ARG 4 36 -10.984 3.618 -0.145 0.00 0.00 4AKE -ATOM 555 O ARG 4 36 -11.616 2.606 -0.469 0.00 0.00 4AKE -ATOM 556 N ALA 4 37 -11.558 4.826 -0.202 0.00 0.00 4AKE -ATOM 557 HN ALA 4 37 -11.112 5.630 0.206 0.00 0.00 4AKE -ATOM 558 CA ALA 4 37 -12.791 5.086 -0.899 0.00 0.00 4AKE -ATOM 559 HA ALA 4 37 -13.491 4.299 -0.678 0.00 0.00 4AKE -ATOM 560 CB ALA 4 37 -13.399 6.424 -0.449 0.00 0.00 4AKE -ATOM 561 HB1 ALA 4 37 -12.701 7.264 -0.652 0.00 0.00 4AKE -ATOM 562 HB2 ALA 4 37 -13.588 6.403 0.647 0.00 0.00 4AKE -ATOM 563 HB3 ALA 4 37 -14.359 6.624 -0.971 0.00 0.00 4AKE -ATOM 564 C ALA 4 37 -12.558 5.031 -2.394 0.00 0.00 4AKE -ATOM 565 O ALA 4 37 -13.131 4.166 -3.050 0.00 0.00 4AKE -ATOM 566 N ALA 4 38 -11.645 5.875 -2.915 0.00 0.00 4AKE -ATOM 567 HN ALA 4 38 -11.159 6.518 -2.313 0.00 0.00 4AKE -ATOM 568 CA ALA 4 38 -11.257 5.964 -4.309 0.00 0.00 4AKE -ATOM 569 HA ALA 4 38 -12.119 6.313 -4.858 0.00 0.00 4AKE -ATOM 570 CB ALA 4 38 -10.113 6.988 -4.437 0.00 0.00 4AKE -ATOM 571 HB1 ALA 4 38 -9.237 6.681 -3.825 0.00 0.00 4AKE -ATOM 572 HB2 ALA 4 38 -10.447 7.986 -4.080 0.00 0.00 4AKE -ATOM 573 HB3 ALA 4 38 -9.788 7.094 -5.494 0.00 0.00 4AKE -ATOM 574 C ALA 4 38 -10.850 4.644 -4.955 0.00 0.00 4AKE -ATOM 575 O ALA 4 38 -11.277 4.315 -6.054 0.00 0.00 4AKE -ATOM 576 N VAL 4 39 -10.050 3.813 -4.268 0.00 0.00 4AKE -ATOM 577 HN VAL 4 39 -9.626 4.139 -3.419 0.00 0.00 4AKE -ATOM 578 CA VAL 4 39 -9.698 2.468 -4.712 0.00 0.00 4AKE -ATOM 579 HA VAL 4 39 -9.261 2.534 -5.696 0.00 0.00 4AKE -ATOM 580 CB VAL 4 39 -8.667 1.886 -3.750 0.00 0.00 4AKE -ATOM 581 HB VAL 4 39 -9.000 2.078 -2.704 0.00 0.00 4AKE -ATOM 582 CG1 VAL 4 39 -8.456 0.370 -3.936 0.00 0.00 4AKE -ATOM 583 HG11 VAL 4 39 -8.214 0.150 -4.998 0.00 0.00 4AKE -ATOM 584 HG12 VAL 4 39 -9.355 -0.212 -3.649 0.00 0.00 4AKE -ATOM 585 HG13 VAL 4 39 -7.604 0.027 -3.310 0.00 0.00 4AKE -ATOM 586 CG2 VAL 4 39 -7.339 2.624 -3.996 0.00 0.00 4AKE -ATOM 587 HG21 VAL 4 39 -7.451 3.724 -3.904 0.00 0.00 4AKE -ATOM 588 HG22 VAL 4 39 -6.957 2.403 -5.015 0.00 0.00 4AKE -ATOM 589 HG23 VAL 4 39 -6.570 2.294 -3.271 0.00 0.00 4AKE -ATOM 590 C VAL 4 39 -10.896 1.535 -4.863 0.00 0.00 4AKE -ATOM 591 O VAL 4 39 -10.975 0.724 -5.781 0.00 0.00 4AKE -ATOM 592 N LYS 4 40 -11.878 1.636 -3.954 0.00 0.00 4AKE -ATOM 593 HN LYS 4 40 -11.843 2.390 -3.303 0.00 0.00 4AKE -ATOM 594 CA LYS 4 40 -13.043 0.775 -3.917 0.00 0.00 4AKE -ATOM 595 HA LYS 4 40 -12.750 -0.230 -4.195 0.00 0.00 4AKE -ATOM 596 CB LYS 4 40 -13.587 0.793 -2.469 0.00 0.00 4AKE -ATOM 597 HB1 LYS 4 40 -13.872 1.843 -2.246 0.00 0.00 4AKE -ATOM 598 HB2 LYS 4 40 -12.745 0.516 -1.796 0.00 0.00 4AKE -ATOM 599 CG LYS 4 40 -14.767 -0.153 -2.207 0.00 0.00 4AKE -ATOM 600 HG1 LYS 4 40 -14.437 -1.202 -2.393 0.00 0.00 4AKE -ATOM 601 HG2 LYS 4 40 -15.582 0.048 -2.943 0.00 0.00 4AKE -ATOM 602 CD LYS 4 40 -15.351 -0.032 -0.786 0.00 0.00 4AKE -ATOM 603 HD1 LYS 4 40 -14.584 -0.315 -0.037 0.00 0.00 4AKE -ATOM 604 HD2 LYS 4 40 -16.164 -0.797 -0.722 0.00 0.00 4AKE -ATOM 605 CE LYS 4 40 -15.991 1.338 -0.488 0.00 0.00 4AKE -ATOM 606 HE1 LYS 4 40 -16.930 1.202 0.091 0.00 0.00 4AKE -ATOM 607 HE2 LYS 4 40 -16.231 1.860 -1.441 0.00 0.00 4AKE -ATOM 608 NZ LYS 4 40 -15.091 2.212 0.308 0.00 0.00 4AKE -ATOM 609 HZ1 LYS 4 40 -14.163 2.292 -0.162 0.00 0.00 4AKE -ATOM 610 HZ2 LYS 4 40 -14.978 1.824 1.264 0.00 0.00 4AKE -ATOM 611 HZ3 LYS 4 40 -15.515 3.160 0.396 0.00 0.00 4AKE -ATOM 612 C LYS 4 40 -14.134 1.190 -4.897 0.00 0.00 4AKE -ATOM 613 O LYS 4 40 -14.778 0.343 -5.504 0.00 0.00 4AKE -ATOM 614 N SER 4 41 -14.376 2.504 -5.075 0.00 0.00 4AKE -ATOM 615 HN SER 4 41 -13.900 3.215 -4.548 0.00 0.00 4AKE -ATOM 616 CA SER 4 41 -15.274 3.016 -6.107 0.00 0.00 4AKE -ATOM 617 HA SER 4 41 -16.149 2.384 -6.169 0.00 0.00 4AKE -ATOM 618 CB SER 4 41 -15.732 4.476 -5.824 0.00 0.00 4AKE -ATOM 619 HB1 SER 4 41 -16.467 4.446 -4.989 0.00 0.00 4AKE -ATOM 620 HB2 SER 4 41 -16.250 4.913 -6.708 0.00 0.00 4AKE -ATOM 621 OG SER 4 41 -14.646 5.311 -5.411 0.00 0.00 4AKE -ATOM 622 HG1 SER 4 41 -14.387 5.875 -6.164 0.00 0.00 4AKE -ATOM 623 C SER 4 41 -14.646 2.997 -7.485 0.00 0.00 4AKE -ATOM 624 O SER 4 41 -15.336 3.094 -8.494 0.00 0.00 4AKE -ATOM 625 N GLY 4 42 -13.306 2.892 -7.557 0.00 0.00 4AKE -ATOM 626 HN GLY 4 42 -12.781 2.838 -6.710 0.00 0.00 4AKE -ATOM 627 CA GLY 4 42 -12.558 2.895 -8.807 0.00 0.00 4AKE -ATOM 628 HA1 GLY 4 42 -13.085 2.301 -9.540 0.00 0.00 4AKE -ATOM 629 HA2 GLY 4 42 -11.566 2.530 -8.586 0.00 0.00 4AKE -ATOM 630 C GLY 4 42 -12.404 4.281 -9.361 0.00 0.00 4AKE -ATOM 631 O GLY 4 42 -12.317 4.488 -10.569 0.00 0.00 4AKE -ATOM 632 N SER 4 43 -12.328 5.280 -8.466 0.00 0.00 4AKE -ATOM 633 HN SER 4 43 -12.300 5.040 -7.495 0.00 0.00 4AKE -ATOM 634 CA SER 4 43 -12.243 6.689 -8.806 0.00 0.00 4AKE -ATOM 635 HA SER 4 43 -13.067 6.922 -9.464 0.00 0.00 4AKE -ATOM 636 CB SER 4 43 -12.273 7.637 -7.580 0.00 0.00 4AKE -ATOM 637 HB1 SER 4 43 -12.202 8.698 -7.913 0.00 0.00 4AKE -ATOM 638 HB2 SER 4 43 -11.395 7.423 -6.930 0.00 0.00 4AKE -ATOM 639 OG SER 4 43 -13.475 7.468 -6.827 0.00 0.00 4AKE -ATOM 640 HG1 SER 4 43 -13.444 8.111 -6.107 0.00 0.00 4AKE -ATOM 641 C SER 4 43 -10.953 7.000 -9.515 0.00 0.00 4AKE -ATOM 642 O SER 4 43 -9.883 6.546 -9.115 0.00 0.00 4AKE -ATOM 643 N GLU 4 44 -11.016 7.800 -10.598 0.00 0.00 4AKE -ATOM 644 HN GLU 4 44 -11.894 8.111 -10.944 0.00 0.00 4AKE -ATOM 645 CA GLU 4 44 -9.861 8.108 -11.418 0.00 0.00 4AKE -ATOM 646 HA GLU 4 44 -9.538 7.169 -11.827 0.00 0.00 4AKE -ATOM 647 CB GLU 4 44 -10.236 9.048 -12.589 0.00 0.00 4AKE -ATOM 648 HB1 GLU 4 44 -10.615 10.019 -12.206 0.00 0.00 4AKE -ATOM 649 HB2 GLU 4 44 -11.066 8.565 -13.159 0.00 0.00 4AKE -ATOM 650 CG GLU 4 44 -9.069 9.281 -13.584 0.00 0.00 4AKE -ATOM 651 HG1 GLU 4 44 -8.269 9.893 -13.119 0.00 0.00 4AKE -ATOM 652 HG2 GLU 4 44 -9.434 9.807 -14.489 0.00 0.00 4AKE -ATOM 653 CD GLU 4 44 -8.481 7.941 -13.999 0.00 0.00 4AKE -ATOM 654 OE1 GLU 4 44 -9.273 7.045 -14.396 0.00 0.00 4AKE -ATOM 655 OE2 GLU 4 44 -7.272 7.694 -13.764 0.00 0.00 4AKE -ATOM 656 C GLU 4 44 -8.671 8.645 -10.643 0.00 0.00 4AKE -ATOM 657 O GLU 4 44 -7.580 8.079 -10.649 0.00 0.00 4AKE -ATOM 658 N LEU 4 45 -8.897 9.705 -9.861 0.00 0.00 4AKE -ATOM 659 HN LEU 4 45 -9.779 10.159 -9.868 0.00 0.00 4AKE -ATOM 660 CA LEU 4 45 -7.943 10.163 -8.885 0.00 0.00 4AKE -ATOM 661 HA LEU 4 45 -6.950 10.101 -9.309 0.00 0.00 4AKE -ATOM 662 CB LEU 4 45 -8.272 11.631 -8.541 0.00 0.00 4AKE -ATOM 663 HB1 LEU 4 45 -9.249 11.673 -8.010 0.00 0.00 4AKE -ATOM 664 HB2 LEU 4 45 -8.395 12.197 -9.492 0.00 0.00 4AKE -ATOM 665 CG LEU 4 45 -7.215 12.365 -7.698 0.00 0.00 4AKE -ATOM 666 HG LEU 4 45 -7.004 11.767 -6.780 0.00 0.00 4AKE -ATOM 667 CD1 LEU 4 45 -5.905 12.565 -8.472 0.00 0.00 4AKE -ATOM 668 HD11 LEU 4 45 -6.095 13.163 -9.390 0.00 0.00 4AKE -ATOM 669 HD12 LEU 4 45 -5.450 11.599 -8.766 0.00 0.00 4AKE -ATOM 670 HD13 LEU 4 45 -5.174 13.120 -7.847 0.00 0.00 4AKE -ATOM 671 CD2 LEU 4 45 -7.772 13.725 -7.256 0.00 0.00 4AKE -ATOM 672 HD21 LEU 4 45 -8.716 13.596 -6.686 0.00 0.00 4AKE -ATOM 673 HD22 LEU 4 45 -7.991 14.365 -8.138 0.00 0.00 4AKE -ATOM 674 HD23 LEU 4 45 -7.043 14.261 -6.613 0.00 0.00 4AKE -ATOM 675 C LEU 4 45 -7.987 9.287 -7.632 0.00 0.00 4AKE -ATOM 676 O LEU 4 45 -8.877 9.413 -6.791 0.00 0.00 4AKE -ATOM 677 N GLY 4 46 -7.030 8.345 -7.486 0.00 0.00 4AKE -ATOM 678 HN GLY 4 46 -6.379 8.161 -8.228 0.00 0.00 4AKE -ATOM 679 CA GLY 4 46 -6.870 7.577 -6.257 0.00 0.00 4AKE -ATOM 680 HA1 GLY 4 46 -7.672 7.786 -5.566 0.00 0.00 4AKE -ATOM 681 HA2 GLY 4 46 -5.909 7.851 -5.847 0.00 0.00 4AKE -ATOM 682 C GLY 4 46 -6.834 6.087 -6.436 0.00 0.00 4AKE -ATOM 683 O GLY 4 46 -6.233 5.400 -5.616 0.00 0.00 4AKE -ATOM 684 N LYS 4 47 -7.448 5.513 -7.496 0.00 0.00 4AKE -ATOM 685 HN LYS 4 47 -7.978 6.072 -8.136 0.00 0.00 4AKE -ATOM 686 CA LYS 4 47 -7.478 4.061 -7.694 0.00 0.00 4AKE -ATOM 687 HA LYS 4 47 -7.936 3.658 -6.805 0.00 0.00 4AKE -ATOM 688 CB LYS 4 47 -8.352 3.614 -8.905 0.00 0.00 4AKE -ATOM 689 HB1 LYS 4 47 -9.275 4.230 -8.924 0.00 0.00 4AKE -ATOM 690 HB2 LYS 4 47 -8.674 2.564 -8.713 0.00 0.00 4AKE -ATOM 691 CG LYS 4 47 -7.656 3.643 -10.284 0.00 0.00 4AKE -ATOM 692 HG1 LYS 4 47 -6.771 2.963 -10.236 0.00 0.00 4AKE -ATOM 693 HG2 LYS 4 47 -7.278 4.666 -10.493 0.00 0.00 4AKE -ATOM 694 CD LYS 4 47 -8.538 3.112 -11.430 0.00 0.00 4AKE -ATOM 695 HD1 LYS 4 47 -9.229 2.343 -11.013 0.00 0.00 4AKE -ATOM 696 HD2 LYS 4 47 -7.889 2.585 -12.167 0.00 0.00 4AKE -ATOM 697 CE LYS 4 47 -9.359 4.178 -12.169 0.00 0.00 4AKE -ATOM 698 HE1 LYS 4 47 -9.962 4.775 -11.452 0.00 0.00 4AKE -ATOM 699 HE2 LYS 4 47 -10.044 3.691 -12.899 0.00 0.00 4AKE -ATOM 700 NZ LYS 4 47 -8.460 5.082 -12.909 0.00 0.00 4AKE -ATOM 701 HZ1 LYS 4 47 -7.846 4.588 -13.573 0.00 0.00 4AKE -ATOM 702 HZ2 LYS 4 47 -7.874 5.666 -12.283 0.00 0.00 4AKE -ATOM 703 HZ3 LYS 4 47 -8.988 5.794 -13.500 0.00 0.00 4AKE -ATOM 704 C LYS 4 47 -6.111 3.387 -7.798 0.00 0.00 4AKE -ATOM 705 O LYS 4 47 -5.949 2.215 -7.466 0.00 0.00 4AKE -ATOM 706 N GLN 4 48 -5.089 4.144 -8.247 0.00 0.00 4AKE -ATOM 707 HN GLN 4 48 -5.272 5.108 -8.461 0.00 0.00 4AKE -ATOM 708 CA GLN 4 48 -3.711 3.735 -8.443 0.00 0.00 4AKE -ATOM 709 HA GLN 4 48 -3.696 2.858 -9.078 0.00 0.00 4AKE -ATOM 710 CB GLN 4 48 -2.886 4.895 -9.080 0.00 0.00 4AKE -ATOM 711 HB1 GLN 4 48 -1.872 4.487 -9.308 0.00 0.00 4AKE -ATOM 712 HB2 GLN 4 48 -2.746 5.707 -8.332 0.00 0.00 4AKE -ATOM 713 CG GLN 4 48 -3.432 5.526 -10.393 0.00 0.00 4AKE -ATOM 714 HG1 GLN 4 48 -3.807 4.730 -11.068 0.00 0.00 4AKE -ATOM 715 HG2 GLN 4 48 -2.586 6.043 -10.898 0.00 0.00 4AKE -ATOM 716 CD GLN 4 48 -4.533 6.574 -10.188 0.00 0.00 4AKE -ATOM 717 OE1 GLN 4 48 -5.036 6.807 -9.085 0.00 0.00 4AKE -ATOM 718 NE2 GLN 4 48 -4.956 7.219 -11.294 0.00 0.00 4AKE -ATOM 719 HE21 GLN 4 48 -5.777 7.795 -11.214 0.00 0.00 4AKE -ATOM 720 HE22 GLN 4 48 -4.490 7.125 -12.169 0.00 0.00 4AKE -ATOM 721 C GLN 4 48 -3.001 3.373 -7.143 0.00 0.00 4AKE -ATOM 722 O GLN 4 48 -1.942 2.757 -7.132 0.00 0.00 4AKE -ATOM 723 N ALA 4 49 -3.565 3.795 -6.002 0.00 0.00 4AKE -ATOM 724 HN ALA 4 49 -4.433 4.290 -6.033 0.00 0.00 4AKE -ATOM 725 CA ALA 4 49 -2.967 3.643 -4.700 0.00 0.00 4AKE -ATOM 726 HA ALA 4 49 -1.917 3.895 -4.758 0.00 0.00 4AKE -ATOM 727 CB ALA 4 49 -3.703 4.599 -3.764 0.00 0.00 4AKE -ATOM 728 HB1 ALA 4 49 -4.790 4.361 -3.737 0.00 0.00 4AKE -ATOM 729 HB2 ALA 4 49 -3.587 5.638 -4.137 0.00 0.00 4AKE -ATOM 730 HB3 ALA 4 49 -3.306 4.536 -2.729 0.00 0.00 4AKE -ATOM 731 C ALA 4 49 -3.059 2.260 -4.091 0.00 0.00 4AKE -ATOM 732 O ALA 4 49 -2.352 1.970 -3.130 0.00 0.00 4AKE -ATOM 733 N LYS 4 50 -3.943 1.399 -4.625 0.00 0.00 4AKE -ATOM 734 HN LYS 4 50 -4.420 1.673 -5.455 0.00 0.00 4AKE -ATOM 735 CA LYS 4 50 -4.247 0.061 -4.144 0.00 0.00 4AKE -ATOM 736 HA LYS 4 50 -4.850 0.153 -3.254 0.00 0.00 4AKE -ATOM 737 CB LYS 4 50 -5.060 -0.642 -5.252 0.00 0.00 4AKE -ATOM 738 HB1 LYS 4 50 -4.428 -0.710 -6.170 0.00 0.00 4AKE -ATOM 739 HB2 LYS 4 50 -5.930 0.000 -5.511 0.00 0.00 4AKE -ATOM 740 CG LYS 4 50 -5.565 -2.046 -4.903 0.00 0.00 4AKE -ATOM 741 HG1 LYS 4 50 -6.225 -2.024 -4.010 0.00 0.00 4AKE -ATOM 742 HG2 LYS 4 50 -4.689 -2.695 -4.650 0.00 0.00 4AKE -ATOM 743 CD LYS 4 50 -6.277 -2.641 -6.119 0.00 0.00 4AKE -ATOM 744 HD1 LYS 4 50 -5.593 -2.458 -6.986 0.00 0.00 4AKE -ATOM 745 HD2 LYS 4 50 -7.221 -2.081 -6.301 0.00 0.00 4AKE -ATOM 746 CE LYS 4 50 -6.528 -4.136 -5.987 0.00 0.00 4AKE -ATOM 747 HE1 LYS 4 50 -7.349 -4.345 -5.268 0.00 0.00 4AKE -ATOM 748 HE2 LYS 4 50 -5.605 -4.667 -5.663 0.00 0.00 4AKE -ATOM 749 NZ LYS 4 50 -6.905 -4.639 -7.320 0.00 0.00 4AKE -ATOM 750 HZ1 LYS 4 50 -6.089 -4.465 -7.947 0.00 0.00 4AKE -ATOM 751 HZ2 LYS 4 50 -7.729 -4.109 -7.665 0.00 0.00 4AKE -ATOM 752 HZ3 LYS 4 50 -7.107 -5.655 -7.280 0.00 0.00 4AKE -ATOM 753 C LYS 4 50 -3.030 -0.770 -3.752 0.00 0.00 4AKE -ATOM 754 O LYS 4 50 -2.807 -1.053 -2.578 0.00 0.00 4AKE -ATOM 755 N ASP 4 51 -2.183 -1.102 -4.739 0.00 0.00 4AKE -ATOM 756 HN ASP 4 51 -2.381 -0.864 -5.694 0.00 0.00 4AKE -ATOM 757 CA ASP 4 51 -1.021 -1.956 -4.625 0.00 0.00 4AKE -ATOM 758 HA ASP 4 51 -1.343 -2.910 -4.227 0.00 0.00 4AKE -ATOM 759 CB ASP 4 51 -0.452 -2.133 -6.061 0.00 0.00 4AKE -ATOM 760 HB1 ASP 4 51 0.277 -2.963 -6.101 0.00 0.00 4AKE -ATOM 761 HB2 ASP 4 51 0.042 -1.193 -6.388 0.00 0.00 4AKE -ATOM 762 CG ASP 4 51 -1.589 -2.410 -7.039 0.00 0.00 4AKE -ATOM 763 OD1 ASP 4 51 -2.123 -3.545 -7.075 0.00 0.00 4AKE -ATOM 764 OD2 ASP 4 51 -2.004 -1.429 -7.711 0.00 0.00 4AKE -ATOM 765 C ASP 4 51 0.050 -1.383 -3.685 0.00 0.00 4AKE -ATOM 766 O ASP 4 51 0.827 -2.085 -3.036 0.00 0.00 4AKE -ATOM 767 N ILE 4 52 0.098 -0.042 -3.581 0.00 0.00 4AKE -ATOM 768 HN ILE 4 52 -0.575 0.481 -4.098 0.00 0.00 4AKE -ATOM 769 CA ILE 4 52 1.000 0.696 -2.715 0.00 0.00 4AKE -ATOM 770 HA ILE 4 52 1.976 0.240 -2.784 0.00 0.00 4AKE -ATOM 771 CB ILE 4 52 1.113 2.160 -3.142 0.00 0.00 4AKE -ATOM 772 HB ILE 4 52 0.128 2.659 -2.988 0.00 0.00 4AKE -ATOM 773 CG2 ILE 4 52 2.176 2.845 -2.262 0.00 0.00 4AKE -ATOM 774 HG21 ILE 4 52 3.138 2.295 -2.312 0.00 0.00 4AKE -ATOM 775 HG22 ILE 4 52 1.858 2.901 -1.199 0.00 0.00 4AKE -ATOM 776 HG23 ILE 4 52 2.364 3.879 -2.606 0.00 0.00 4AKE -ATOM 777 CG1 ILE 4 52 1.474 2.295 -4.645 0.00 0.00 4AKE -ATOM 778 HG11 ILE 4 52 0.779 1.679 -5.259 0.00 0.00 4AKE -ATOM 779 HG12 ILE 4 52 2.499 1.895 -4.804 0.00 0.00 4AKE -ATOM 780 CD ILE 4 52 1.391 3.735 -5.174 0.00 0.00 4AKE -ATOM 781 HD1 ILE 4 52 2.100 4.405 -4.646 0.00 0.00 4AKE -ATOM 782 HD2 ILE 4 52 0.360 4.129 -5.046 0.00 0.00 4AKE -ATOM 783 HD3 ILE 4 52 1.632 3.756 -6.259 0.00 0.00 4AKE -ATOM 784 C ILE 4 52 0.571 0.591 -1.252 0.00 0.00 4AKE -ATOM 785 O ILE 4 52 1.390 0.322 -0.367 0.00 0.00 4AKE -ATOM 786 N MET 4 53 -0.740 0.764 -0.973 0.00 0.00 4AKE -ATOM 787 HN MET 4 53 -1.379 0.948 -1.724 0.00 0.00 4AKE -ATOM 788 CA MET 4 53 -1.328 0.584 0.346 0.00 0.00 4AKE -ATOM 789 HA MET 4 53 -0.779 1.204 1.040 0.00 0.00 4AKE -ATOM 790 CB MET 4 53 -2.830 0.976 0.374 0.00 0.00 4AKE -ATOM 791 HB1 MET 4 53 -3.257 0.679 1.358 0.00 0.00 4AKE -ATOM 792 HB2 MET 4 53 -3.361 0.391 -0.412 0.00 0.00 4AKE -ATOM 793 CG MET 4 53 -3.091 2.481 0.165 0.00 0.00 4AKE -ATOM 794 HG1 MET 4 53 -2.900 2.728 -0.902 0.00 0.00 4AKE -ATOM 795 HG2 MET 4 53 -2.337 3.044 0.757 0.00 0.00 4AKE -ATOM 796 SD MET 4 53 -4.766 3.020 0.645 0.00 0.00 4AKE -ATOM 797 CE MET 4 53 -5.616 2.119 -0.681 0.00 0.00 4AKE -ATOM 798 HE1 MET 4 53 -5.618 1.023 -0.492 0.00 0.00 4AKE -ATOM 799 HE2 MET 4 53 -5.100 2.281 -1.653 0.00 0.00 4AKE -ATOM 800 HE3 MET 4 53 -6.666 2.459 -0.796 0.00 0.00 4AKE -ATOM 801 C MET 4 53 -1.197 -0.845 0.857 0.00 0.00 4AKE -ATOM 802 O MET 4 53 -0.742 -1.063 1.984 0.00 0.00 4AKE -ATOM 803 N ASP 4 54 -1.557 -1.837 0.019 0.00 0.00 4AKE -ATOM 804 HN ASP 4 54 -1.995 -1.630 -0.862 0.00 0.00 4AKE -ATOM 805 CA ASP 4 54 -1.454 -3.260 0.292 0.00 0.00 4AKE -ATOM 806 HA ASP 4 54 -2.008 -3.473 1.197 0.00 0.00 4AKE -ATOM 807 CB ASP 4 54 -2.096 -4.051 -0.889 0.00 0.00 4AKE -ATOM 808 HB1 ASP 4 54 -1.872 -5.133 -0.791 0.00 0.00 4AKE -ATOM 809 HB2 ASP 4 54 -1.674 -3.696 -1.851 0.00 0.00 4AKE -ATOM 810 CG ASP 4 54 -3.622 -3.918 -0.960 0.00 0.00 4AKE -ATOM 811 OD1 ASP 4 54 -4.251 -3.307 -0.051 0.00 0.00 4AKE -ATOM 812 OD2 ASP 4 54 -4.207 -4.468 -1.933 0.00 0.00 4AKE -ATOM 813 C ASP 4 54 0.001 -3.700 0.565 0.00 0.00 4AKE -ATOM 814 O ASP 4 54 0.287 -4.570 1.388 0.00 0.00 4AKE -ATOM 815 N ALA 4 55 1.002 -3.052 -0.073 0.00 0.00 4AKE -ATOM 816 HN ALA 4 55 0.770 -2.395 -0.791 0.00 0.00 4AKE -ATOM 817 CA ALA 4 55 2.406 -3.289 0.208 0.00 0.00 4AKE -ATOM 818 HA ALA 4 55 2.562 -4.358 0.227 0.00 0.00 4AKE -ATOM 819 CB ALA 4 55 3.275 -2.667 -0.907 0.00 0.00 4AKE -ATOM 820 HB1 ALA 4 55 3.129 -1.565 -0.938 0.00 0.00 4AKE -ATOM 821 HB2 ALA 4 55 2.960 -3.080 -1.890 0.00 0.00 4AKE -ATOM 822 HB3 ALA 4 55 4.349 -2.889 -0.746 0.00 0.00 4AKE -ATOM 823 C ALA 4 55 2.897 -2.756 1.555 0.00 0.00 4AKE -ATOM 824 O ALA 4 55 3.948 -3.178 2.046 0.00 0.00 4AKE -ATOM 825 N GLY 4 56 2.156 -1.808 2.167 0.00 0.00 4AKE -ATOM 826 HN GLY 4 56 1.266 -1.570 1.763 0.00 0.00 4AKE -ATOM 827 CA GLY 4 56 2.512 -1.146 3.417 0.00 0.00 4AKE -ATOM 828 HA1 GLY 4 56 3.044 -1.835 4.057 0.00 0.00 4AKE -ATOM 829 HA2 GLY 4 56 1.595 -0.786 3.855 0.00 0.00 4AKE -ATOM 830 C GLY 4 56 3.390 0.055 3.231 0.00 0.00 4AKE -ATOM 831 O GLY 4 56 4.001 0.530 4.183 0.00 0.00 4AKE -ATOM 832 N LYS 4 57 3.451 0.580 2.001 0.00 0.00 4AKE -ATOM 833 HN LYS 4 57 2.847 0.233 1.285 0.00 0.00 4AKE -ATOM 834 CA LYS 4 57 4.282 1.707 1.635 0.00 0.00 4AKE -ATOM 835 HA LYS 4 57 5.090 1.837 2.343 0.00 0.00 4AKE -ATOM 836 CB LYS 4 57 4.870 1.489 0.220 0.00 0.00 4AKE -ATOM 837 HB1 LYS 4 57 5.426 2.406 -0.089 0.00 0.00 4AKE -ATOM 838 HB2 LYS 4 57 4.030 1.335 -0.493 0.00 0.00 4AKE -ATOM 839 CG LYS 4 57 5.841 0.304 0.123 0.00 0.00 4AKE -ATOM 840 HG1 LYS 4 57 5.349 -0.630 0.474 0.00 0.00 4AKE -ATOM 841 HG2 LYS 4 57 6.695 0.521 0.810 0.00 0.00 4AKE -ATOM 842 CD LYS 4 57 6.344 0.152 -1.319 0.00 0.00 4AKE -ATOM 843 HD1 LYS 4 57 6.511 1.188 -1.702 0.00 0.00 4AKE -ATOM 844 HD2 LYS 4 57 5.532 -0.309 -1.929 0.00 0.00 4AKE -ATOM 845 CE LYS 4 57 7.644 -0.638 -1.428 0.00 0.00 4AKE -ATOM 846 HE1 LYS 4 57 7.483 -1.711 -1.186 0.00 0.00 4AKE -ATOM 847 HE2 LYS 4 57 8.412 -0.217 -0.740 0.00 0.00 4AKE -ATOM 848 NZ LYS 4 57 8.152 -0.525 -2.811 0.00 0.00 4AKE -ATOM 849 HZ1 LYS 4 57 8.302 0.485 -3.016 0.00 0.00 4AKE -ATOM 850 HZ2 LYS 4 57 7.445 -0.904 -3.473 0.00 0.00 4AKE -ATOM 851 HZ3 LYS 4 57 9.052 -1.034 -2.912 0.00 0.00 4AKE -ATOM 852 C LYS 4 57 3.472 2.992 1.619 0.00 0.00 4AKE -ATOM 853 O LYS 4 57 2.240 2.995 1.698 0.00 0.00 4AKE -ATOM 854 N LEU 4 58 4.142 4.148 1.496 0.00 0.00 4AKE -ATOM 855 HN LEU 4 58 5.149 4.170 1.560 0.00 0.00 4AKE -ATOM 856 CA LEU 4 58 3.437 5.392 1.260 0.00 0.00 4AKE -ATOM 857 HA LEU 4 58 2.503 5.363 1.803 0.00 0.00 4AKE -ATOM 858 CB LEU 4 58 4.223 6.625 1.750 0.00 0.00 4AKE -ATOM 859 HB1 LEU 4 58 3.585 7.533 1.675 0.00 0.00 4AKE -ATOM 860 HB2 LEU 4 58 5.093 6.774 1.069 0.00 0.00 4AKE -ATOM 861 CG LEU 4 58 4.777 6.519 3.182 0.00 0.00 4AKE -ATOM 862 HG LEU 4 58 5.376 5.576 3.259 0.00 0.00 4AKE -ATOM 863 CD1 LEU 4 58 5.743 7.683 3.417 0.00 0.00 4AKE -ATOM 864 HD11 LEU 4 58 5.225 8.659 3.322 0.00 0.00 4AKE -ATOM 865 HD12 LEU 4 58 6.555 7.642 2.656 0.00 0.00 4AKE -ATOM 866 HD13 LEU 4 58 6.206 7.601 4.421 0.00 0.00 4AKE -ATOM 867 CD2 LEU 4 58 3.686 6.488 4.266 0.00 0.00 4AKE -ATOM 868 HD21 LEU 4 58 3.048 5.589 4.140 0.00 0.00 4AKE -ATOM 869 HD22 LEU 4 58 3.066 7.403 4.193 0.00 0.00 4AKE -ATOM 870 HD23 LEU 4 58 4.173 6.450 5.264 0.00 0.00 4AKE -ATOM 871 C LEU 4 58 3.096 5.608 -0.212 0.00 0.00 4AKE -ATOM 872 O LEU 4 58 3.821 5.234 -1.131 0.00 0.00 4AKE -ATOM 873 N VAL 4 59 1.947 6.259 -0.464 0.00 0.00 4AKE -ATOM 874 HN VAL 4 59 1.384 6.560 0.291 0.00 0.00 4AKE -ATOM 875 CA VAL 4 59 1.517 6.686 -1.784 0.00 0.00 4AKE -ATOM 876 HA VAL 4 59 1.789 5.932 -2.509 0.00 0.00 4AKE -ATOM 877 CB VAL 4 59 -0.003 6.869 -1.792 0.00 0.00 4AKE -ATOM 878 HB VAL 4 59 -0.290 7.475 -0.901 0.00 0.00 4AKE -ATOM 879 CG1 VAL 4 59 -0.542 7.578 -3.051 0.00 0.00 4AKE -ATOM 880 HG11 VAL 4 59 -0.291 6.998 -3.963 0.00 0.00 4AKE -ATOM 881 HG12 VAL 4 59 -0.129 8.603 -3.155 0.00 0.00 4AKE -ATOM 882 HG13 VAL 4 59 -1.648 7.670 -2.988 0.00 0.00 4AKE -ATOM 883 CG2 VAL 4 59 -0.646 5.473 -1.687 0.00 0.00 4AKE -ATOM 884 HG21 VAL 4 59 -0.285 4.913 -0.800 0.00 0.00 4AKE -ATOM 885 HG22 VAL 4 59 -0.400 4.874 -2.591 0.00 0.00 4AKE -ATOM 886 HG23 VAL 4 59 -1.750 5.560 -1.625 0.00 0.00 4AKE -ATOM 887 C VAL 4 59 2.262 7.958 -2.163 0.00 0.00 4AKE -ATOM 888 O VAL 4 59 2.612 8.762 -1.302 0.00 0.00 4AKE -ATOM 889 N THR 4 60 2.531 8.161 -3.470 0.00 0.00 4AKE -ATOM 890 HN THR 4 60 2.185 7.535 -4.160 0.00 0.00 4AKE -ATOM 891 CA THR 4 60 3.279 9.288 -4.022 0.00 0.00 4AKE -ATOM 892 HA THR 4 60 4.295 9.224 -3.660 0.00 0.00 4AKE -ATOM 893 CB THR 4 60 3.273 9.280 -5.551 0.00 0.00 4AKE -ATOM 894 HB THR 4 60 3.761 10.198 -5.964 0.00 0.00 4AKE -ATOM 895 OG1 THR 4 60 1.944 9.167 -6.043 0.00 0.00 4AKE -ATOM 896 HG1 THR 4 60 1.466 9.910 -5.654 0.00 0.00 4AKE -ATOM 897 CG2 THR 4 60 4.013 8.053 -6.092 0.00 0.00 4AKE -ATOM 898 HG21 THR 4 60 3.494 7.116 -5.802 0.00 0.00 4AKE -ATOM 899 HG22 THR 4 60 5.058 8.023 -5.723 0.00 0.00 4AKE -ATOM 900 HG23 THR 4 60 4.030 8.101 -7.204 0.00 0.00 4AKE -ATOM 901 C THR 4 60 2.728 10.646 -3.624 0.00 0.00 4AKE -ATOM 902 O THR 4 60 1.519 10.875 -3.701 0.00 0.00 4AKE -ATOM 903 N ASP 4 61 3.608 11.592 -3.230 0.00 0.00 4AKE -ATOM 904 HN ASP 4 61 4.582 11.395 -3.131 0.00 0.00 4AKE -ATOM 905 CA ASP 4 61 3.231 12.891 -2.709 0.00 0.00 4AKE -ATOM 906 HA ASP 4 61 2.703 12.706 -1.781 0.00 0.00 4AKE -ATOM 907 CB ASP 4 61 4.487 13.738 -2.388 0.00 0.00 4AKE -ATOM 908 HB1 ASP 4 61 4.198 14.732 -1.987 0.00 0.00 4AKE -ATOM 909 HB2 ASP 4 61 5.115 13.881 -3.291 0.00 0.00 4AKE -ATOM 910 CG ASP 4 61 5.326 13.055 -1.325 0.00 0.00 4AKE -ATOM 911 OD1 ASP 4 61 4.777 12.742 -0.238 0.00 0.00 4AKE -ATOM 912 OD2 ASP 4 61 6.531 12.839 -1.573 0.00 0.00 4AKE -ATOM 913 C ASP 4 61 2.241 13.676 -3.571 0.00 0.00 4AKE -ATOM 914 O ASP 4 61 1.210 14.111 -3.065 0.00 0.00 4AKE -ATOM 915 N GLU 4 62 2.471 13.840 -4.895 0.00 0.00 4AKE -ATOM 916 HN GLU 4 62 3.295 13.477 -5.321 0.00 0.00 4AKE -ATOM 917 CA GLU 4 62 1.573 14.589 -5.772 0.00 0.00 4AKE -ATOM 918 HA GLU 4 62 1.521 15.588 -5.365 0.00 0.00 4AKE -ATOM 919 CB GLU 4 62 2.130 14.737 -7.209 0.00 0.00 4AKE -ATOM 920 HB1 GLU 4 62 3.187 15.084 -7.163 0.00 0.00 4AKE -ATOM 921 HB2 GLU 4 62 1.554 15.547 -7.717 0.00 0.00 4AKE -ATOM 922 CG GLU 4 62 2.060 13.487 -8.122 0.00 0.00 4AKE -ATOM 923 HG1 GLU 4 62 1.021 13.112 -8.213 0.00 0.00 4AKE -ATOM 924 HG2 GLU 4 62 2.716 12.671 -7.762 0.00 0.00 4AKE -ATOM 925 CD GLU 4 62 2.479 13.821 -9.552 0.00 0.00 4AKE -ATOM 926 OE1 GLU 4 62 2.068 14.904 -10.041 0.00 0.00 4AKE -ATOM 927 OE2 GLU 4 62 3.188 12.979 -10.152 0.00 0.00 4AKE -ATOM 928 C GLU 4 62 0.127 14.082 -5.807 0.00 0.00 4AKE -ATOM 929 O GLU 4 62 -0.822 14.855 -5.719 0.00 0.00 4AKE -ATOM 930 N LEU 4 63 -0.060 12.748 -5.856 0.00 0.00 4AKE -ATOM 931 HN LEU 4 63 0.755 12.189 -5.945 0.00 0.00 4AKE -ATOM 932 CA LEU 4 63 -1.335 12.049 -5.863 0.00 0.00 4AKE -ATOM 933 HA LEU 4 63 -1.909 12.419 -6.701 0.00 0.00 4AKE -ATOM 934 CB LEU 4 63 -1.025 10.539 -6.040 0.00 0.00 4AKE -ATOM 935 HB1 LEU 4 63 -0.443 10.182 -5.163 0.00 0.00 4AKE -ATOM 936 HB2 LEU 4 63 -0.362 10.450 -6.933 0.00 0.00 4AKE -ATOM 937 CG LEU 4 63 -2.203 9.567 -6.257 0.00 0.00 4AKE -ATOM 938 HG LEU 4 63 -2.757 9.456 -5.295 0.00 0.00 4AKE -ATOM 939 CD1 LEU 4 63 -3.188 10.048 -7.330 0.00 0.00 4AKE -ATOM 940 HD11 LEU 4 63 -2.651 10.249 -8.282 0.00 0.00 4AKE -ATOM 941 HD12 LEU 4 63 -3.703 10.978 -7.008 0.00 0.00 4AKE -ATOM 942 HD13 LEU 4 63 -3.959 9.271 -7.521 0.00 0.00 4AKE -ATOM 943 CD2 LEU 4 63 -1.644 8.194 -6.665 0.00 0.00 4AKE -ATOM 944 HD21 LEU 4 63 -0.935 7.812 -5.902 0.00 0.00 4AKE -ATOM 945 HD22 LEU 4 63 -1.088 8.284 -7.624 0.00 0.00 4AKE -ATOM 946 HD23 LEU 4 63 -2.460 7.456 -6.802 0.00 0.00 4AKE -ATOM 947 C LEU 4 63 -2.146 12.311 -4.598 0.00 0.00 4AKE -ATOM 948 O LEU 4 63 -3.339 12.615 -4.634 0.00 0.00 4AKE -ATOM 949 N VAL 4 64 -1.484 12.258 -3.427 0.00 0.00 4AKE -ATOM 950 HN VAL 4 64 -0.516 12.002 -3.422 0.00 0.00 4AKE -ATOM 951 CA VAL 4 64 -2.080 12.622 -2.152 0.00 0.00 4AKE -ATOM 952 HA VAL 4 64 -3.047 12.142 -2.087 0.00 0.00 4AKE -ATOM 953 CB VAL 4 64 -1.225 12.148 -0.981 0.00 0.00 4AKE -ATOM 954 HB VAL 4 64 -0.228 12.648 -1.012 0.00 0.00 4AKE -ATOM 955 CG1 VAL 4 64 -1.924 12.469 0.350 0.00 0.00 4AKE -ATOM 956 HG11 VAL 4 64 -2.920 11.981 0.386 0.00 0.00 4AKE -ATOM 957 HG12 VAL 4 64 -2.066 13.562 0.479 0.00 0.00 4AKE -ATOM 958 HG13 VAL 4 64 -1.311 12.100 1.200 0.00 0.00 4AKE -ATOM 959 CG2 VAL 4 64 -1.019 10.626 -1.078 0.00 0.00 4AKE -ATOM 960 HG21 VAL 4 64 -0.397 10.366 -1.959 0.00 0.00 4AKE -ATOM 961 HG22 VAL 4 64 -1.996 10.104 -1.159 0.00 0.00 4AKE -ATOM 962 HG23 VAL 4 64 -0.490 10.254 -0.174 0.00 0.00 4AKE -ATOM 963 C VAL 4 64 -2.334 14.127 -2.044 0.00 0.00 4AKE -ATOM 964 O VAL 4 64 -3.385 14.569 -1.589 0.00 0.00 4AKE -ATOM 965 N ILE 4 65 -1.374 14.967 -2.483 0.00 0.00 4AKE -ATOM 966 HN ILE 4 65 -0.511 14.587 -2.832 0.00 0.00 4AKE -ATOM 967 CA ILE 4 65 -1.485 16.422 -2.503 0.00 0.00 4AKE -ATOM 968 HA ILE 4 65 -1.714 16.742 -1.496 0.00 0.00 4AKE -ATOM 969 CB ILE 4 65 -0.160 17.066 -2.923 0.00 0.00 4AKE -ATOM 970 HB ILE 4 65 0.240 16.501 -3.797 0.00 0.00 4AKE -ATOM 971 CG2 ILE 4 65 -0.330 18.545 -3.335 0.00 0.00 4AKE -ATOM 972 HG21 ILE 4 65 -0.841 19.094 -2.516 0.00 0.00 4AKE -ATOM 973 HG22 ILE 4 65 -0.925 18.620 -4.270 0.00 0.00 4AKE -ATOM 974 HG23 ILE 4 65 0.663 19.005 -3.520 0.00 0.00 4AKE -ATOM 975 CG1 ILE 4 65 0.853 16.945 -1.762 0.00 0.00 4AKE -ATOM 976 HG11 ILE 4 65 0.845 15.899 -1.383 0.00 0.00 4AKE -ATOM 977 HG12 ILE 4 65 0.530 17.602 -0.927 0.00 0.00 4AKE -ATOM 978 CD ILE 4 65 2.292 17.290 -2.159 0.00 0.00 4AKE -ATOM 979 HD1 ILE 4 65 2.392 18.353 -2.452 0.00 0.00 4AKE -ATOM 980 HD2 ILE 4 65 2.628 16.661 -3.011 0.00 0.00 4AKE -ATOM 981 HD3 ILE 4 65 2.986 17.111 -1.308 0.00 0.00 4AKE -ATOM 982 C ILE 4 65 -2.645 16.916 -3.354 0.00 0.00 4AKE -ATOM 983 O ILE 4 65 -3.353 17.839 -2.949 0.00 0.00 4AKE -ATOM 984 N ALA 4 66 -2.890 16.307 -4.530 0.00 0.00 4AKE -ATOM 985 HN ALA 4 66 -2.247 15.622 -4.893 0.00 0.00 4AKE -ATOM 986 CA ALA 4 66 -4.081 16.522 -5.329 0.00 0.00 4AKE -ATOM 987 HA ALA 4 66 -4.138 17.577 -5.569 0.00 0.00 4AKE -ATOM 988 CB ALA 4 66 -3.997 15.729 -6.646 0.00 0.00 4AKE -ATOM 989 HB1 ALA 4 66 -3.954 14.636 -6.457 0.00 0.00 4AKE -ATOM 990 HB2 ALA 4 66 -3.084 16.019 -7.209 0.00 0.00 4AKE -ATOM 991 HB3 ALA 4 66 -4.880 15.947 -7.289 0.00 0.00 4AKE -ATOM 992 C ALA 4 66 -5.358 16.200 -4.556 0.00 0.00 4AKE -ATOM 993 O ALA 4 66 -6.155 17.096 -4.315 0.00 0.00 4AKE -ATOM 994 N LEU 4 67 -5.535 14.949 -4.060 0.00 0.00 4AKE -ATOM 995 HN LEU 4 67 -4.859 14.243 -4.264 0.00 0.00 4AKE -ATOM 996 CA LEU 4 67 -6.669 14.547 -3.219 0.00 0.00 4AKE -ATOM 997 HA LEU 4 67 -7.544 14.539 -3.851 0.00 0.00 4AKE -ATOM 998 CB LEU 4 67 -6.428 13.152 -2.566 0.00 0.00 4AKE -ATOM 999 HB1 LEU 4 67 -7.030 13.066 -1.633 0.00 0.00 4AKE -ATOM 1000 HB2 LEU 4 67 -5.359 13.083 -2.272 0.00 0.00 4AKE -ATOM 1001 CG LEU 4 67 -6.793 11.913 -3.409 0.00 0.00 4AKE -ATOM 1002 HG LEU 4 67 -6.098 11.851 -4.281 0.00 0.00 4AKE -ATOM 1003 CD1 LEU 4 67 -6.624 10.655 -2.543 0.00 0.00 4AKE -ATOM 1004 HD11 LEU 4 67 -7.290 10.716 -1.656 0.00 0.00 4AKE -ATOM 1005 HD12 LEU 4 67 -5.576 10.558 -2.191 0.00 0.00 4AKE -ATOM 1006 HD13 LEU 4 67 -6.898 9.747 -3.120 0.00 0.00 4AKE -ATOM 1007 CD2 LEU 4 67 -8.237 11.958 -3.929 0.00 0.00 4AKE -ATOM 1008 HD21 LEU 4 67 -8.375 12.792 -4.646 0.00 0.00 4AKE -ATOM 1009 HD22 LEU 4 67 -8.948 12.098 -3.088 0.00 0.00 4AKE -ATOM 1010 HD23 LEU 4 67 -8.489 11.015 -4.459 0.00 0.00 4AKE -ATOM 1011 C LEU 4 67 -7.017 15.506 -2.076 0.00 0.00 4AKE -ATOM 1012 O LEU 4 67 -8.181 15.827 -1.827 0.00 0.00 4AKE -ATOM 1013 N VAL 4 68 -6.000 15.991 -1.343 0.00 0.00 4AKE -ATOM 1014 HN VAL 4 68 -5.069 15.673 -1.533 0.00 0.00 4AKE -ATOM 1015 CA VAL 4 68 -6.172 16.981 -0.292 0.00 0.00 4AKE -ATOM 1016 HA VAL 4 68 -6.974 16.644 0.350 0.00 0.00 4AKE -ATOM 1017 CB VAL 4 68 -4.912 17.110 0.555 0.00 0.00 4AKE -ATOM 1018 HB VAL 4 68 -4.040 17.335 -0.102 0.00 0.00 4AKE -ATOM 1019 CG1 VAL 4 68 -5.051 18.222 1.614 0.00 0.00 4AKE -ATOM 1020 HG11 VAL 4 68 -5.974 18.074 2.214 0.00 0.00 4AKE -ATOM 1021 HG12 VAL 4 68 -5.097 19.226 1.142 0.00 0.00 4AKE -ATOM 1022 HG13 VAL 4 68 -4.180 18.207 2.302 0.00 0.00 4AKE -ATOM 1023 CG2 VAL 4 68 -4.673 15.768 1.269 0.00 0.00 4AKE -ATOM 1024 HG21 VAL 4 68 -4.518 14.942 0.547 0.00 0.00 4AKE -ATOM 1025 HG22 VAL 4 68 -5.535 15.516 1.921 0.00 0.00 4AKE -ATOM 1026 HG23 VAL 4 68 -3.768 15.844 1.904 0.00 0.00 4AKE -ATOM 1027 C VAL 4 68 -6.615 18.339 -0.824 0.00 0.00 4AKE -ATOM 1028 O VAL 4 68 -7.538 18.942 -0.286 0.00 0.00 4AKE -ATOM 1029 N LYS 4 69 -5.997 18.852 -1.908 0.00 0.00 4AKE -ATOM 1030 HN LYS 4 69 -5.293 18.323 -2.383 0.00 0.00 4AKE -ATOM 1031 CA LYS 4 69 -6.383 20.111 -2.535 0.00 0.00 4AKE -ATOM 1032 HA LYS 4 69 -6.365 20.874 -1.769 0.00 0.00 4AKE -ATOM 1033 CB LYS 4 69 -5.371 20.516 -3.639 0.00 0.00 4AKE -ATOM 1034 HB1 LYS 4 69 -5.821 21.294 -4.296 0.00 0.00 4AKE -ATOM 1035 HB2 LYS 4 69 -5.168 19.622 -4.270 0.00 0.00 4AKE -ATOM 1036 CG LYS 4 69 -4.066 21.070 -3.037 0.00 0.00 4AKE -ATOM 1037 HG1 LYS 4 69 -3.719 20.359 -2.250 0.00 0.00 4AKE -ATOM 1038 HG2 LYS 4 69 -4.297 22.038 -2.536 0.00 0.00 4AKE -ATOM 1039 CD LYS 4 69 -2.936 21.259 -4.064 0.00 0.00 4AKE -ATOM 1040 HD1 LYS 4 69 -3.301 21.925 -4.878 0.00 0.00 4AKE -ATOM 1041 HD2 LYS 4 69 -2.736 20.256 -4.508 0.00 0.00 4AKE -ATOM 1042 CE LYS 4 69 -1.665 21.837 -3.422 0.00 0.00 4AKE -ATOM 1043 HE1 LYS 4 69 -1.399 21.248 -2.517 0.00 0.00 4AKE -ATOM 1044 HE2 LYS 4 69 -1.827 22.895 -3.122 0.00 0.00 4AKE -ATOM 1045 NZ LYS 4 69 -0.513 21.783 -4.355 0.00 0.00 4AKE -ATOM 1046 HZ1 LYS 4 69 -0.707 22.364 -5.194 0.00 0.00 4AKE -ATOM 1047 HZ2 LYS 4 69 -0.357 20.797 -4.650 0.00 0.00 4AKE -ATOM 1048 HZ3 LYS 4 69 0.347 22.136 -3.881 0.00 0.00 4AKE -ATOM 1049 C LYS 4 69 -7.816 20.126 -3.056 0.00 0.00 4AKE -ATOM 1050 O LYS 4 69 -8.546 21.077 -2.773 0.00 0.00 4AKE -ATOM 1051 N GLU 4 70 -8.271 19.054 -3.743 0.00 0.00 4AKE -ATOM 1052 HN GLU 4 70 -7.641 18.338 -4.055 0.00 0.00 4AKE -ATOM 1053 CA GLU 4 70 -9.667 18.859 -4.122 0.00 0.00 4AKE -ATOM 1054 HA GLU 4 70 -9.944 19.646 -4.813 0.00 0.00 4AKE -ATOM 1055 CB GLU 4 70 -9.913 17.470 -4.782 0.00 0.00 4AKE -ATOM 1056 HB1 GLU 4 70 -10.976 17.426 -5.115 0.00 0.00 4AKE -ATOM 1057 HB2 GLU 4 70 -9.749 16.667 -4.030 0.00 0.00 4AKE -ATOM 1058 CG GLU 4 70 -9.037 17.124 -6.011 0.00 0.00 4AKE -ATOM 1059 HG1 GLU 4 70 -9.328 16.128 -6.403 0.00 0.00 4AKE -ATOM 1060 HG2 GLU 4 70 -7.969 17.090 -5.744 0.00 0.00 4AKE -ATOM 1061 CD GLU 4 70 -9.179 18.104 -7.168 0.00 0.00 4AKE -ATOM 1062 OE1 GLU 4 70 -10.248 18.072 -7.827 0.00 0.00 4AKE -ATOM 1063 OE2 GLU 4 70 -8.198 18.853 -7.417 0.00 0.00 4AKE -ATOM 1064 C GLU 4 70 -10.605 18.926 -2.916 0.00 0.00 4AKE -ATOM 1065 O GLU 4 70 -11.610 19.631 -2.883 0.00 0.00 4AKE -ATOM 1066 N ARG 4 71 -10.278 18.178 -1.840 0.00 0.00 4AKE -ATOM 1067 HN ARG 4 71 -9.457 17.609 -1.884 0.00 0.00 4AKE -ATOM 1068 CA ARG 4 71 -11.091 18.136 -0.640 0.00 0.00 4AKE -ATOM 1069 HA ARG 4 71 -12.091 17.911 -0.971 0.00 0.00 4AKE -ATOM 1070 CB ARG 4 71 -10.606 17.023 0.327 0.00 0.00 4AKE -ATOM 1071 HB1 ARG 4 71 -9.588 17.295 0.688 0.00 0.00 4AKE -ATOM 1072 HB2 ARG 4 71 -10.500 16.081 -0.255 0.00 0.00 4AKE -ATOM 1073 CG ARG 4 71 -11.533 16.781 1.543 0.00 0.00 4AKE -ATOM 1074 HG1 ARG 4 71 -11.587 17.721 2.138 0.00 0.00 4AKE -ATOM 1075 HG2 ARG 4 71 -11.075 16.011 2.200 0.00 0.00 4AKE -ATOM 1076 CD ARG 4 71 -12.950 16.324 1.180 0.00 0.00 4AKE -ATOM 1077 HD1 ARG 4 71 -12.921 15.279 0.793 0.00 0.00 4AKE -ATOM 1078 HD2 ARG 4 71 -13.405 16.970 0.396 0.00 0.00 4AKE -ATOM 1079 NE ARG 4 71 -13.794 16.374 2.423 0.00 0.00 4AKE -ATOM 1080 HE ARG 4 71 -13.949 15.564 2.973 0.00 0.00 4AKE -ATOM 1081 CZ ARG 4 71 -14.496 17.455 2.783 0.00 0.00 4AKE -ATOM 1082 NH1 ARG 4 71 -14.378 18.635 2.202 0.00 0.00 4AKE -ATOM 1083 HH11 ARG 4 71 -13.563 18.903 1.683 0.00 0.00 4AKE -ATOM 1084 HH12 ARG 4 71 -14.940 19.359 2.647 0.00 0.00 4AKE -ATOM 1085 NH2 ARG 4 71 -15.380 17.402 3.770 0.00 0.00 4AKE -ATOM 1086 HH21 ARG 4 71 -15.567 16.591 4.293 0.00 0.00 4AKE -ATOM 1087 HH22 ARG 4 71 -15.790 18.318 3.972 0.00 0.00 4AKE -ATOM 1088 C ARG 4 71 -11.196 19.451 0.124 0.00 0.00 4AKE -ATOM 1089 O ARG 4 71 -12.242 19.734 0.710 0.00 0.00 4AKE -ATOM 1090 N ILE 4 72 -10.126 20.264 0.146 0.00 0.00 4AKE -ATOM 1091 HN ILE 4 72 -9.289 19.973 -0.324 0.00 0.00 4AKE -ATOM 1092 CA ILE 4 72 -10.070 21.559 0.815 0.00 0.00 4AKE -ATOM 1093 HA ILE 4 72 -10.529 21.453 1.788 0.00 0.00 4AKE -ATOM 1094 CB ILE 4 72 -8.604 21.968 1.039 0.00 0.00 4AKE -ATOM 1095 HB ILE 4 72 -8.043 21.774 0.095 0.00 0.00 4AKE -ATOM 1096 CG2 ILE 4 72 -8.443 23.467 1.389 0.00 0.00 4AKE -ATOM 1097 HG21 ILE 4 72 -9.007 23.708 2.314 0.00 0.00 4AKE -ATOM 1098 HG22 ILE 4 72 -8.818 24.112 0.567 0.00 0.00 4AKE -ATOM 1099 HG23 ILE 4 72 -7.375 23.725 1.539 0.00 0.00 4AKE -ATOM 1100 CG1 ILE 4 72 -8.017 21.070 2.161 0.00 0.00 4AKE -ATOM 1101 HG11 ILE 4 72 -8.092 20.007 1.843 0.00 0.00 4AKE -ATOM 1102 HG12 ILE 4 72 -8.646 21.183 3.072 0.00 0.00 4AKE -ATOM 1103 CD ILE 4 72 -6.557 21.370 2.522 0.00 0.00 4AKE -ATOM 1104 HD1 ILE 4 72 -6.470 22.359 3.020 0.00 0.00 4AKE -ATOM 1105 HD2 ILE 4 72 -5.927 21.373 1.608 0.00 0.00 4AKE -ATOM 1106 HD3 ILE 4 72 -6.168 20.599 3.221 0.00 0.00 4AKE -ATOM 1107 C ILE 4 72 -10.904 22.631 0.110 0.00 0.00 4AKE -ATOM 1108 O ILE 4 72 -11.378 23.573 0.744 0.00 0.00 4AKE -ATOM 1109 N ALA 4 73 -11.149 22.504 -1.210 0.00 0.00 4AKE -ATOM 1110 HN ALA 4 73 -10.743 21.758 -1.738 0.00 0.00 4AKE -ATOM 1111 CA ALA 4 73 -11.997 23.417 -1.961 0.00 0.00 4AKE -ATOM 1112 HA ALA 4 73 -11.652 24.426 -1.775 0.00 0.00 4AKE -ATOM 1113 CB ALA 4 73 -11.870 23.100 -3.463 0.00 0.00 4AKE -ATOM 1114 HB1 ALA 4 73 -12.242 22.073 -3.679 0.00 0.00 4AKE -ATOM 1115 HB2 ALA 4 73 -10.807 23.154 -3.780 0.00 0.00 4AKE -ATOM 1116 HB3 ALA 4 73 -12.458 23.821 -4.069 0.00 0.00 4AKE -ATOM 1117 C ALA 4 73 -13.479 23.385 -1.575 0.00 0.00 4AKE -ATOM 1118 O ALA 4 73 -14.192 24.381 -1.697 0.00 0.00 4AKE -ATOM 1119 N GLN 4 74 -13.973 22.229 -1.090 0.00 0.00 4AKE -ATOM 1120 HN GLN 4 74 -13.359 21.449 -1.037 0.00 0.00 4AKE -ATOM 1121 CA GLN 4 74 -15.337 22.042 -0.619 0.00 0.00 4AKE -ATOM 1122 HA GLN 4 74 -16.004 22.240 -1.446 0.00 0.00 4AKE -ATOM 1123 CB GLN 4 74 -15.538 20.585 -0.126 0.00 0.00 4AKE -ATOM 1124 HB1 GLN 4 74 -16.261 20.569 0.722 0.00 0.00 4AKE -ATOM 1125 HB2 GLN 4 74 -14.566 20.241 0.278 0.00 0.00 4AKE -ATOM 1126 CG GLN 4 74 -16.087 19.559 -1.146 0.00 0.00 4AKE -ATOM 1127 HG1 GLN 4 74 -17.029 19.948 -1.586 0.00 0.00 4AKE -ATOM 1128 HG2 GLN 4 74 -16.323 18.617 -0.609 0.00 0.00 4AKE -ATOM 1129 CD GLN 4 74 -15.131 19.272 -2.303 0.00 0.00 4AKE -ATOM 1130 OE1 GLN 4 74 -15.045 20.011 -3.263 0.00 0.00 4AKE -ATOM 1131 NE2 GLN 4 74 -14.422 18.115 -2.226 0.00 0.00 4AKE -ATOM 1132 HE21 GLN 4 74 -13.748 17.996 -2.958 0.00 0.00 4AKE -ATOM 1133 HE22 GLN 4 74 -14.594 17.475 -1.498 0.00 0.00 4AKE -ATOM 1134 C GLN 4 74 -15.728 22.985 0.527 0.00 0.00 4AKE -ATOM 1135 O GLN 4 74 -15.025 23.097 1.533 0.00 0.00 4AKE -ATOM 1136 N GLU 4 75 -16.893 23.669 0.397 0.00 0.00 4AKE -ATOM 1137 HN GLU 4 75 -17.436 23.540 -0.424 0.00 0.00 4AKE -ATOM 1138 CA GLU 4 75 -17.323 24.765 1.264 0.00 0.00 4AKE -ATOM 1139 HA GLU 4 75 -16.588 25.543 1.108 0.00 0.00 4AKE -ATOM 1140 CB GLU 4 75 -18.705 25.359 0.859 0.00 0.00 4AKE -ATOM 1141 HB1 GLU 4 75 -19.530 24.823 1.377 0.00 0.00 4AKE -ATOM 1142 HB2 GLU 4 75 -18.858 25.203 -0.231 0.00 0.00 4AKE -ATOM 1143 CG GLU 4 75 -18.775 26.898 1.121 0.00 0.00 4AKE -ATOM 1144 HG1 GLU 4 75 -18.719 27.434 0.153 0.00 0.00 4AKE -ATOM 1145 HG2 GLU 4 75 -17.893 27.191 1.726 0.00 0.00 4AKE -ATOM 1146 CD GLU 4 75 -19.991 27.455 1.865 0.00 0.00 4AKE -ATOM 1147 OE1 GLU 4 75 -21.058 26.808 1.922 0.00 0.00 4AKE -ATOM 1148 OE2 GLU 4 75 -19.839 28.594 2.401 0.00 0.00 4AKE -ATOM 1149 C GLU 4 75 -17.316 24.487 2.766 0.00 0.00 4AKE -ATOM 1150 O GLU 4 75 -17.005 25.366 3.570 0.00 0.00 4AKE -ATOM 1151 N ASP 4 76 -17.594 23.233 3.189 0.00 0.00 4AKE -ATOM 1152 HN ASP 4 76 -17.809 22.520 2.523 0.00 0.00 4AKE -ATOM 1153 CA ASP 4 76 -17.519 22.775 4.568 0.00 0.00 4AKE -ATOM 1154 HA ASP 4 76 -18.294 23.301 5.108 0.00 0.00 4AKE -ATOM 1155 CB ASP 4 76 -17.849 21.253 4.637 0.00 0.00 4AKE -ATOM 1156 HB1 ASP 4 76 -18.919 21.117 4.370 0.00 0.00 4AKE -ATOM 1157 HB2 ASP 4 76 -17.696 20.864 5.663 0.00 0.00 4AKE -ATOM 1158 CG ASP 4 76 -17.049 20.402 3.671 0.00 0.00 4AKE -ATOM 1159 OD1 ASP 4 76 -15.893 20.018 3.985 0.00 0.00 4AKE -ATOM 1160 OD2 ASP 4 76 -17.584 20.049 2.597 0.00 0.00 4AKE -ATOM 1161 C ASP 4 76 -16.211 23.126 5.299 0.00 0.00 4AKE -ATOM 1162 O ASP 4 76 -16.205 23.526 6.466 0.00 0.00 4AKE -ATOM 1163 N CYS 4 77 -15.069 23.057 4.591 0.00 0.00 4AKE -ATOM 1164 HN CYS 4 77 -15.126 22.785 3.628 0.00 0.00 4AKE -ATOM 1165 CA CYS 4 77 -13.741 23.313 5.122 0.00 0.00 4AKE -ATOM 1166 HA CYS 4 77 -13.642 22.773 6.054 0.00 0.00 4AKE -ATOM 1167 CB CYS 4 77 -12.659 22.833 4.126 0.00 0.00 4AKE -ATOM 1168 HB1 CYS 4 77 -11.650 23.013 4.554 0.00 0.00 4AKE -ATOM 1169 HB2 CYS 4 77 -12.739 23.425 3.185 0.00 0.00 4AKE -ATOM 1170 SG CYS 4 77 -12.836 21.072 3.742 0.00 0.00 4AKE -ATOM 1171 HG1 CYS 4 77 -14.103 21.164 3.342 0.00 0.00 4AKE -ATOM 1172 C CYS 4 77 -13.438 24.774 5.417 0.00 0.00 4AKE -ATOM 1173 O CYS 4 77 -12.408 25.101 6.014 0.00 0.00 4AKE -ATOM 1174 N ARG 4 78 -14.318 25.720 5.024 0.00 0.00 4AKE -ATOM 1175 HN ARG 4 78 -15.154 25.437 4.541 0.00 0.00 4AKE -ATOM 1176 CA ARG 4 78 -14.059 27.147 5.139 0.00 0.00 4AKE -ATOM 1177 HA ARG 4 78 -13.146 27.334 4.589 0.00 0.00 4AKE -ATOM 1178 CB ARG 4 78 -15.177 27.992 4.474 0.00 0.00 4AKE -ATOM 1179 HB1 ARG 4 78 -15.368 27.578 3.456 0.00 0.00 4AKE -ATOM 1180 HB2 ARG 4 78 -14.793 29.029 4.341 0.00 0.00 4AKE -ATOM 1181 CG ARG 4 78 -16.518 28.070 5.237 0.00 0.00 4AKE -ATOM 1182 HG1 ARG 4 78 -16.325 28.430 6.268 0.00 0.00 4AKE -ATOM 1183 HG2 ARG 4 78 -16.972 27.056 5.295 0.00 0.00 4AKE -ATOM 1184 CD ARG 4 78 -17.506 29.022 4.565 0.00 0.00 4AKE -ATOM 1185 HD1 ARG 4 78 -17.829 28.604 3.586 0.00 0.00 4AKE -ATOM 1186 HD2 ARG 4 78 -17.025 30.015 4.401 0.00 0.00 4AKE -ATOM 1187 NE ARG 4 78 -18.681 29.187 5.490 0.00 0.00 4AKE -ATOM 1188 HE ARG 4 78 -18.917 28.441 6.093 0.00 0.00 4AKE -ATOM 1189 CZ ARG 4 78 -19.659 30.056 5.211 0.00 0.00 4AKE -ATOM 1190 NH1 ARG 4 78 -19.736 30.634 4.024 0.00 0.00 4AKE -ATOM 1191 HH11 ARG 4 78 -19.570 29.921 3.297 0.00 0.00 4AKE -ATOM 1192 HH12 ARG 4 78 -20.532 31.168 3.806 0.00 0.00 4AKE -ATOM 1193 NH2 ARG 4 78 -20.610 30.295 6.108 0.00 0.00 4AKE -ATOM 1194 HH21 ARG 4 78 -20.607 29.776 6.948 0.00 0.00 4AKE -ATOM 1195 HH22 ARG 4 78 -21.370 30.868 5.838 0.00 0.00 4AKE -ATOM 1196 C ARG 4 78 -13.806 27.642 6.563 0.00 0.00 4AKE -ATOM 1197 O ARG 4 78 -13.055 28.585 6.794 0.00 0.00 4AKE -ATOM 1198 N ASN 4 79 -14.409 26.981 7.573 0.00 0.00 4AKE -ATOM 1199 HN ASN 4 79 -14.953 26.173 7.343 0.00 0.00 4AKE -ATOM 1200 CA ASN 4 79 -14.239 27.331 8.974 0.00 0.00 4AKE -ATOM 1201 HA ASN 4 79 -13.814 28.326 9.050 0.00 0.00 4AKE -ATOM 1202 CB ASN 4 79 -15.604 27.279 9.700 0.00 0.00 4AKE -ATOM 1203 HB1 ASN 4 79 -15.485 27.120 10.793 0.00 0.00 4AKE -ATOM 1204 HB2 ASN 4 79 -16.248 26.479 9.287 0.00 0.00 4AKE -ATOM 1205 CG ASN 4 79 -16.226 28.656 9.529 0.00 0.00 4AKE -ATOM 1206 OD1 ASN 4 79 -15.759 29.623 10.109 0.00 0.00 4AKE -ATOM 1207 ND2 ASN 4 79 -17.277 28.774 8.687 0.00 0.00 4AKE -ATOM 1208 HD21 ASN 4 79 -17.572 29.713 8.520 0.00 0.00 4AKE -ATOM 1209 HD22 ASN 4 79 -17.605 27.978 8.201 0.00 0.00 4AKE -ATOM 1210 C ASN 4 79 -13.208 26.454 9.661 0.00 0.00 4AKE -ATOM 1211 O ASN 4 79 -13.050 26.457 10.885 0.00 0.00 4AKE -ATOM 1212 N GLY 4 80 -12.410 25.713 8.883 0.00 0.00 4AKE -ATOM 1213 HN GLY 4 80 -12.565 25.674 7.889 0.00 0.00 4AKE -ATOM 1214 CA GLY 4 80 -11.381 24.842 9.402 0.00 0.00 4AKE -ATOM 1215 HA1 GLY 4 80 -11.332 24.893 10.475 0.00 0.00 4AKE -ATOM 1216 HA2 GLY 4 80 -10.458 25.094 8.905 0.00 0.00 4AKE -ATOM 1217 C GLY 4 80 -11.671 23.429 9.065 0.00 0.00 4AKE -ATOM 1218 O GLY 4 80 -12.659 23.103 8.424 0.00 0.00 4AKE -ATOM 1219 N PHE 4 81 -10.766 22.554 9.480 0.00 0.00 4AKE -ATOM 1220 HN PHE 4 81 -10.023 22.790 10.101 0.00 0.00 4AKE -ATOM 1221 CA PHE 4 81 -10.749 21.199 9.020 0.00 0.00 4AKE -ATOM 1222 HA PHE 4 81 -11.733 20.762 9.140 0.00 0.00 4AKE -ATOM 1223 CB PHE 4 81 -10.280 21.067 7.537 0.00 0.00 4AKE -ATOM 1224 HB1 PHE 4 81 -11.080 21.449 6.866 0.00 0.00 4AKE -ATOM 1225 HB2 PHE 4 81 -10.096 20.004 7.279 0.00 0.00 4AKE -ATOM 1226 CG PHE 4 81 -9.024 21.862 7.275 0.00 0.00 4AKE -ATOM 1227 CD1 PHE 4 81 -9.098 23.166 6.756 0.00 0.00 4AKE -ATOM 1228 HD1 PHE 4 81 -10.062 23.572 6.483 0.00 0.00 4AKE -ATOM 1229 CE1 PHE 4 81 -7.943 23.949 6.633 0.00 0.00 4AKE -ATOM 1230 HE1 PHE 4 81 -8.014 24.952 6.243 0.00 0.00 4AKE -ATOM 1231 CZ PHE 4 81 -6.706 23.432 7.040 0.00 0.00 4AKE -ATOM 1232 HZ PHE 4 81 -5.819 24.043 7.000 0.00 0.00 4AKE -ATOM 1233 CD2 PHE 4 81 -7.770 21.339 7.623 0.00 0.00 4AKE -ATOM 1234 HD2 PHE 4 81 -7.706 20.336 8.020 0.00 0.00 4AKE -ATOM 1235 CE2 PHE 4 81 -6.615 22.121 7.518 0.00 0.00 4AKE -ATOM 1236 HE2 PHE 4 81 -5.658 21.712 7.811 0.00 0.00 4AKE -ATOM 1237 C PHE 4 81 -9.814 20.462 9.940 0.00 0.00 4AKE -ATOM 1238 O PHE 4 81 -9.014 21.053 10.667 0.00 0.00 4AKE -ATOM 1239 N LEU 4 82 -9.894 19.140 9.914 0.00 0.00 4AKE -ATOM 1240 HN LEU 4 82 -10.619 18.691 9.380 0.00 0.00 4AKE -ATOM 1241 CA LEU 4 82 -9.038 18.275 10.670 0.00 0.00 4AKE -ATOM 1242 HA LEU 4 82 -8.321 18.831 11.259 0.00 0.00 4AKE -ATOM 1243 CB LEU 4 82 -9.977 17.468 11.573 0.00 0.00 4AKE -ATOM 1244 HB1 LEU 4 82 -10.750 16.987 10.938 0.00 0.00 4AKE -ATOM 1245 HB2 LEU 4 82 -10.522 18.184 12.228 0.00 0.00 4AKE -ATOM 1246 CG LEU 4 82 -9.346 16.401 12.460 0.00 0.00 4AKE -ATOM 1247 HG LEU 4 82 -8.790 15.662 11.834 0.00 0.00 4AKE -ATOM 1248 CD1 LEU 4 82 -8.388 16.987 13.500 0.00 0.00 4AKE -ATOM 1249 HD11 LEU 4 82 -8.885 17.802 14.067 0.00 0.00 4AKE -ATOM 1250 HD12 LEU 4 82 -7.473 17.386 13.013 0.00 0.00 4AKE -ATOM 1251 HD13 LEU 4 82 -8.083 16.198 14.218 0.00 0.00 4AKE -ATOM 1252 CD2 LEU 4 82 -10.498 15.683 13.156 0.00 0.00 4AKE -ATOM 1253 HD21 LEU 4 82 -11.142 15.157 12.420 0.00 0.00 4AKE -ATOM 1254 HD22 LEU 4 82 -11.130 16.401 13.720 0.00 0.00 4AKE -ATOM 1255 HD23 LEU 4 82 -10.085 14.947 13.865 0.00 0.00 4AKE -ATOM 1256 C LEU 4 82 -8.279 17.404 9.690 0.00 0.00 4AKE -ATOM 1257 O LEU 4 82 -8.872 16.639 8.935 0.00 0.00 4AKE -ATOM 1258 N LEU 4 83 -6.944 17.524 9.637 0.00 0.00 4AKE -ATOM 1259 HN LEU 4 83 -6.455 18.124 10.281 0.00 0.00 4AKE -ATOM 1260 CA LEU 4 83 -6.111 16.763 8.728 0.00 0.00 4AKE -ATOM 1261 HA LEU 4 83 -6.701 16.417 7.892 0.00 0.00 4AKE -ATOM 1262 CB LEU 4 83 -4.933 17.622 8.192 0.00 0.00 4AKE -ATOM 1263 HB1 LEU 4 83 -4.079 16.969 7.912 0.00 0.00 4AKE -ATOM 1264 HB2 LEU 4 83 -4.583 18.282 9.015 0.00 0.00 4AKE -ATOM 1265 CG LEU 4 83 -5.266 18.486 6.956 0.00 0.00 4AKE -ATOM 1266 HG LEU 4 83 -6.165 19.099 7.190 0.00 0.00 4AKE -ATOM 1267 CD1 LEU 4 83 -4.104 19.436 6.632 0.00 0.00 4AKE -ATOM 1268 HD11 LEU 4 83 -3.189 18.852 6.395 0.00 0.00 4AKE -ATOM 1269 HD12 LEU 4 83 -3.880 20.094 7.497 0.00 0.00 4AKE -ATOM 1270 HD13 LEU 4 83 -4.354 20.070 5.755 0.00 0.00 4AKE -ATOM 1271 CD2 LEU 4 83 -5.578 17.629 5.720 0.00 0.00 4AKE -ATOM 1272 HD21 LEU 4 83 -6.478 17.004 5.884 0.00 0.00 4AKE -ATOM 1273 HD22 LEU 4 83 -4.724 16.957 5.497 0.00 0.00 4AKE -ATOM 1274 HD23 LEU 4 83 -5.760 18.274 4.835 0.00 0.00 4AKE -ATOM 1275 C LEU 4 83 -5.588 15.517 9.424 0.00 0.00 4AKE -ATOM 1276 O LEU 4 83 -4.773 15.580 10.346 0.00 0.00 4AKE -ATOM 1277 N ASP 4 84 -6.067 14.336 8.992 0.00 0.00 4AKE -ATOM 1278 HN ASP 4 84 -6.709 14.304 8.224 0.00 0.00 4AKE -ATOM 1279 CA ASP 4 84 -5.681 13.061 9.559 0.00 0.00 4AKE -ATOM 1280 HA ASP 4 84 -5.044 13.222 10.420 0.00 0.00 4AKE -ATOM 1281 CB ASP 4 84 -6.927 12.272 10.040 0.00 0.00 4AKE -ATOM 1282 HB1 ASP 4 84 -7.569 12.015 9.176 0.00 0.00 4AKE -ATOM 1283 HB2 ASP 4 84 -7.517 12.914 10.727 0.00 0.00 4AKE -ATOM 1284 CG ASP 4 84 -6.581 10.991 10.794 0.00 0.00 4AKE -ATOM 1285 OD1 ASP 4 84 -5.381 10.747 11.112 0.00 0.00 4AKE -ATOM 1286 OD2 ASP 4 84 -7.531 10.216 11.064 0.00 0.00 4AKE -ATOM 1287 C ASP 4 84 -4.859 12.299 8.524 0.00 0.00 4AKE -ATOM 1288 O ASP 4 84 -5.319 11.877 7.461 0.00 0.00 4AKE -ATOM 1289 N GLY 4 85 -3.554 12.126 8.797 0.00 0.00 4AKE -ATOM 1290 HN GLY 4 85 -3.198 12.523 9.641 0.00 0.00 4AKE -ATOM 1291 CA GLY 4 85 -2.700 11.309 7.949 0.00 0.00 4AKE -ATOM 1292 HA1 GLY 4 85 -3.294 10.519 7.511 0.00 0.00 4AKE -ATOM 1293 HA2 GLY 4 85 -1.903 10.942 8.572 0.00 0.00 4AKE -ATOM 1294 C GLY 4 85 -2.054 12.041 6.810 0.00 0.00 4AKE -ATOM 1295 O GLY 4 85 -1.361 11.410 6.010 0.00 0.00 4AKE -ATOM 1296 N PHE 4 86 -2.257 13.364 6.738 0.00 0.00 4AKE -ATOM 1297 HN PHE 4 86 -2.865 13.803 7.400 0.00 0.00 4AKE -ATOM 1298 CA PHE 4 86 -1.566 14.292 5.874 0.00 0.00 4AKE -ATOM 1299 HA PHE 4 86 -0.694 13.807 5.465 0.00 0.00 4AKE -ATOM 1300 CB PHE 4 86 -2.495 14.779 4.732 0.00 0.00 4AKE -ATOM 1301 HB1 PHE 4 86 -3.380 15.307 5.147 0.00 0.00 4AKE -ATOM 1302 HB2 PHE 4 86 -2.857 13.887 4.191 0.00 0.00 4AKE -ATOM 1303 CG PHE 4 86 -1.826 15.680 3.722 0.00 0.00 4AKE -ATOM 1304 CD1 PHE 4 86 -1.848 17.077 3.875 0.00 0.00 4AKE -ATOM 1305 HD1 PHE 4 86 -2.307 17.512 4.749 0.00 0.00 4AKE -ATOM 1306 CE1 PHE 4 86 -1.268 17.909 2.911 0.00 0.00 4AKE -ATOM 1307 HE1 PHE 4 86 -1.273 18.979 3.045 0.00 0.00 4AKE -ATOM 1308 CZ PHE 4 86 -0.682 17.357 1.767 0.00 0.00 4AKE -ATOM 1309 HZ PHE 4 86 -0.222 18.010 1.040 0.00 0.00 4AKE -ATOM 1310 CD2 PHE 4 86 -1.211 15.139 2.584 0.00 0.00 4AKE -ATOM 1311 HD2 PHE 4 86 -1.161 14.068 2.470 0.00 0.00 4AKE -ATOM 1312 CE2 PHE 4 86 -0.666 15.968 1.595 0.00 0.00 4AKE -ATOM 1313 HE2 PHE 4 86 -0.213 15.532 0.718 0.00 0.00 4AKE -ATOM 1314 C PHE 4 86 -1.166 15.477 6.747 0.00 0.00 4AKE -ATOM 1315 O PHE 4 86 -1.953 15.854 7.616 0.00 0.00 4AKE -ATOM 1316 N PRO 4 87 -0.014 16.098 6.570 0.00 0.00 4AKE -ATOM 1317 CD PRO 4 87 0.238 17.392 7.180 0.00 0.00 4AKE -ATOM 1318 HD1 PRO 4 87 -0.023 17.387 8.258 0.00 0.00 4AKE -ATOM 1319 HD2 PRO 4 87 -0.379 18.147 6.648 0.00 0.00 4AKE -ATOM 1320 CA PRO 4 87 1.092 15.639 5.747 0.00 0.00 4AKE -ATOM 1321 HA PRO 4 87 0.739 15.375 4.761 0.00 0.00 4AKE -ATOM 1322 CB PRO 4 87 2.033 16.841 5.694 0.00 0.00 4AKE -ATOM 1323 HB1 PRO 4 87 1.751 17.465 4.814 0.00 0.00 4AKE -ATOM 1324 HB2 PRO 4 87 3.108 16.574 5.610 0.00 0.00 4AKE -ATOM 1325 CG PRO 4 87 1.722 17.643 6.954 0.00 0.00 4AKE -ATOM 1326 HG1 PRO 4 87 2.313 17.263 7.814 0.00 0.00 4AKE -ATOM 1327 HG2 PRO 4 87 1.934 18.719 6.796 0.00 0.00 4AKE -ATOM 1328 C PRO 4 87 1.753 14.417 6.343 0.00 0.00 4AKE -ATOM 1329 O PRO 4 87 1.725 14.189 7.550 0.00 0.00 4AKE -ATOM 1330 N ARG 4 88 2.296 13.560 5.478 0.00 0.00 4AKE -ATOM 1331 HN ARG 4 88 2.168 13.710 4.490 0.00 0.00 4AKE -ATOM 1332 CA ARG 4 88 2.898 12.311 5.868 0.00 0.00 4AKE -ATOM 1333 HA ARG 4 88 2.754 12.147 6.926 0.00 0.00 4AKE -ATOM 1334 CB ARG 4 88 2.241 11.197 5.025 0.00 0.00 4AKE -ATOM 1335 HB1 ARG 4 88 2.704 11.170 4.012 0.00 0.00 4AKE -ATOM 1336 HB2 ARG 4 88 1.171 11.472 4.873 0.00 0.00 4AKE -ATOM 1337 CG ARG 4 88 2.286 9.805 5.667 0.00 0.00 4AKE -ATOM 1338 HG1 ARG 4 88 3.342 9.509 5.864 0.00 0.00 4AKE -ATOM 1339 HG2 ARG 4 88 1.873 9.098 4.912 0.00 0.00 4AKE -ATOM 1340 CD ARG 4 88 1.481 9.738 6.964 0.00 0.00 4AKE -ATOM 1341 HD1 ARG 4 88 0.543 10.326 6.873 0.00 0.00 4AKE -ATOM 1342 HD2 ARG 4 88 2.059 10.153 7.820 0.00 0.00 4AKE -ATOM 1343 NE ARG 4 88 1.207 8.283 7.195 0.00 0.00 4AKE -ATOM 1344 HE ARG 4 88 2.018 7.713 7.299 0.00 0.00 4AKE -ATOM 1345 CZ ARG 4 88 0.065 7.687 6.833 0.00 0.00 4AKE -ATOM 1346 NH1 ARG 4 88 -1.019 8.377 6.490 0.00 0.00 4AKE -ATOM 1347 HH11 ARG 4 88 -0.938 9.372 6.375 0.00 0.00 4AKE -ATOM 1348 HH12 ARG 4 88 -1.835 7.938 6.145 0.00 0.00 4AKE -ATOM 1349 NH2 ARG 4 88 0.025 6.357 6.797 0.00 0.00 4AKE -ATOM 1350 HH21 ARG 4 88 0.904 5.895 6.830 0.00 0.00 4AKE -ATOM 1351 HH22 ARG 4 88 -0.735 5.940 6.319 0.00 0.00 4AKE -ATOM 1352 C ARG 4 88 4.390 12.317 5.627 0.00 0.00 4AKE -ATOM 1353 O ARG 4 88 5.116 11.445 6.102 0.00 0.00 4AKE -ATOM 1354 N THR 4 89 4.861 13.306 4.860 0.00 0.00 4AKE -ATOM 1355 HN THR 4 89 4.258 14.022 4.521 0.00 0.00 4AKE -ATOM 1356 CA THR 4 89 6.241 13.476 4.460 0.00 0.00 4AKE -ATOM 1357 HA THR 4 89 6.890 12.950 5.144 0.00 0.00 4AKE -ATOM 1358 CB THR 4 89 6.503 13.022 3.014 0.00 0.00 4AKE -ATOM 1359 HB THR 4 89 7.584 13.140 2.771 0.00 0.00 4AKE -ATOM 1360 OG1 THR 4 89 5.717 13.761 2.090 0.00 0.00 4AKE -ATOM 1361 HG1 THR 4 89 5.666 13.258 1.239 0.00 0.00 4AKE -ATOM 1362 CG2 THR 4 89 6.133 11.547 2.834 0.00 0.00 4AKE -ATOM 1363 HG21 THR 4 89 5.040 11.397 2.949 0.00 0.00 4AKE -ATOM 1364 HG22 THR 4 89 6.662 10.919 3.579 0.00 0.00 4AKE -ATOM 1365 HG23 THR 4 89 6.416 11.207 1.813 0.00 0.00 4AKE -ATOM 1366 C THR 4 89 6.553 14.957 4.571 0.00 0.00 4AKE -ATOM 1367 O THR 4 89 5.648 15.785 4.659 0.00 0.00 4AKE -ATOM 1368 N ILE 4 90 7.850 15.328 4.544 0.00 0.00 4AKE -ATOM 1369 HN ILE 4 90 8.564 14.642 4.589 0.00 0.00 4AKE -ATOM 1370 CA ILE 4 90 8.326 16.705 4.404 0.00 0.00 4AKE -ATOM 1371 HA ILE 4 90 7.919 17.274 5.230 0.00 0.00 4AKE -ATOM 1372 CB ILE 4 90 9.858 16.761 4.543 0.00 0.00 4AKE -ATOM 1373 HB ILE 4 90 10.297 16.082 3.780 0.00 0.00 4AKE -ATOM 1374 CG2 ILE 4 90 10.398 18.180 4.258 0.00 0.00 4AKE -ATOM 1375 HG21 ILE 4 90 9.913 18.938 4.908 0.00 0.00 4AKE -ATOM 1376 HG22 ILE 4 90 10.211 18.493 3.207 0.00 0.00 4AKE -ATOM 1377 HG23 ILE 4 90 11.494 18.223 4.427 0.00 0.00 4AKE -ATOM 1378 CG1 ILE 4 90 10.354 16.216 5.916 0.00 0.00 4AKE -ATOM 1379 HG11 ILE 4 90 11.403 15.867 5.781 0.00 0.00 4AKE -ATOM 1380 HG12 ILE 4 90 9.758 15.329 6.218 0.00 0.00 4AKE -ATOM 1381 CD ILE 4 90 10.348 17.237 7.061 0.00 0.00 4AKE -ATOM 1382 HD1 ILE 4 90 9.343 17.694 7.181 0.00 0.00 4AKE -ATOM 1383 HD2 ILE 4 90 11.079 18.051 6.863 0.00 0.00 4AKE -ATOM 1384 HD3 ILE 4 90 10.634 16.757 8.020 0.00 0.00 4AKE -ATOM 1385 C ILE 4 90 7.763 17.403 3.139 0.00 0.00 4AKE -ATOM 1386 O ILE 4 90 7.156 18.458 3.313 0.00 0.00 4AKE -ATOM 1387 N PRO 4 91 7.804 16.879 1.892 0.00 0.00 4AKE -ATOM 1388 CD PRO 4 91 8.672 15.770 1.486 0.00 0.00 4AKE -ATOM 1389 HD1 PRO 4 91 8.204 14.823 1.815 0.00 0.00 4AKE -ATOM 1390 HD2 PRO 4 91 9.695 15.871 1.900 0.00 0.00 4AKE -ATOM 1391 CA PRO 4 91 7.208 17.539 0.724 0.00 0.00 4AKE -ATOM 1392 HA PRO 4 91 7.711 18.488 0.588 0.00 0.00 4AKE -ATOM 1393 CB PRO 4 91 7.435 16.521 -0.411 0.00 0.00 4AKE -ATOM 1394 HB1 PRO 4 91 7.483 17.008 -1.405 0.00 0.00 4AKE -ATOM 1395 HB2 PRO 4 91 6.625 15.754 -0.420 0.00 0.00 4AKE -ATOM 1396 CG PRO 4 91 8.732 15.809 -0.039 0.00 0.00 4AKE -ATOM 1397 HG1 PRO 4 91 8.783 14.789 -0.480 0.00 0.00 4AKE -ATOM 1398 HG2 PRO 4 91 9.606 16.411 -0.368 0.00 0.00 4AKE -ATOM 1399 C PRO 4 91 5.716 17.823 0.811 0.00 0.00 4AKE -ATOM 1400 O PRO 4 91 5.225 18.759 0.185 0.00 0.00 4AKE -ATOM 1401 N GLN 4 92 4.948 17.014 1.560 0.00 0.00 4AKE -ATOM 1402 HN GLN 4 92 5.357 16.210 1.988 0.00 0.00 4AKE -ATOM 1403 CA GLN 4 92 3.534 17.256 1.771 0.00 0.00 4AKE -ATOM 1404 HA GLN 4 92 3.081 17.544 0.834 0.00 0.00 4AKE -ATOM 1405 CB GLN 4 92 2.848 15.978 2.302 0.00 0.00 4AKE -ATOM 1406 HB1 GLN 4 92 1.820 16.225 2.647 0.00 0.00 4AKE -ATOM 1407 HB2 GLN 4 92 3.429 15.613 3.178 0.00 0.00 4AKE -ATOM 1408 CG GLN 4 92 2.758 14.867 1.236 0.00 0.00 4AKE -ATOM 1409 HG1 GLN 4 92 3.770 14.664 0.830 0.00 0.00 4AKE -ATOM 1410 HG2 GLN 4 92 2.118 15.193 0.393 0.00 0.00 4AKE -ATOM 1411 CD GLN 4 92 2.181 13.576 1.810 0.00 0.00 4AKE -ATOM 1412 OE1 GLN 4 92 1.483 13.555 2.827 0.00 0.00 4AKE -ATOM 1413 NE2 GLN 4 92 2.472 12.442 1.142 0.00 0.00 4AKE -ATOM 1414 HE21 GLN 4 92 3.265 12.469 0.505 0.00 0.00 4AKE -ATOM 1415 HE22 GLN 4 92 2.098 11.582 1.460 0.00 0.00 4AKE -ATOM 1416 C GLN 4 92 3.275 18.402 2.735 0.00 0.00 4AKE -ATOM 1417 O GLN 4 92 2.277 19.112 2.621 0.00 0.00 4AKE -ATOM 1418 N ALA 4 93 4.182 18.603 3.708 0.00 0.00 4AKE -ATOM 1419 HN ALA 4 93 5.000 18.030 3.755 0.00 0.00 4AKE -ATOM 1420 CA ALA 4 93 4.145 19.706 4.642 0.00 0.00 4AKE -ATOM 1421 HA ALA 4 93 3.137 19.811 5.019 0.00 0.00 4AKE -ATOM 1422 CB ALA 4 93 5.108 19.419 5.808 0.00 0.00 4AKE -ATOM 1423 HB1 ALA 4 93 6.153 19.315 5.447 0.00 0.00 4AKE -ATOM 1424 HB2 ALA 4 93 4.811 18.480 6.317 0.00 0.00 4AKE -ATOM 1425 HB3 ALA 4 93 5.081 20.243 6.549 0.00 0.00 4AKE -ATOM 1426 C ALA 4 93 4.498 21.013 3.953 0.00 0.00 4AKE -ATOM 1427 O ALA 4 93 3.774 22.003 4.074 0.00 0.00 4AKE -ATOM 1428 N ASP 4 94 5.579 21.010 3.151 0.00 0.00 4AKE -ATOM 1429 HN ASP 4 94 6.200 20.222 3.140 0.00 0.00 4AKE -ATOM 1430 CA ASP 4 94 5.997 22.107 2.297 0.00 0.00 4AKE -ATOM 1431 HA ASP 4 94 6.178 22.967 2.922 0.00 0.00 4AKE -ATOM 1432 CB ASP 4 94 7.329 21.735 1.600 0.00 0.00 4AKE -ATOM 1433 HB1 ASP 4 94 7.624 22.521 0.874 0.00 0.00 4AKE -ATOM 1434 HB2 ASP 4 94 7.231 20.771 1.065 0.00 0.00 4AKE -ATOM 1435 CG ASP 4 94 8.453 21.603 2.619 0.00 0.00 4AKE -ATOM 1436 OD1 ASP 4 94 8.362 22.230 3.711 0.00 0.00 4AKE -ATOM 1437 OD2 ASP 4 94 9.425 20.860 2.334 0.00 0.00 4AKE -ATOM 1438 C ASP 4 94 4.888 22.537 1.327 0.00 0.00 4AKE -ATOM 1439 O ASP 4 94 4.505 23.703 1.267 0.00 0.00 4AKE -ATOM 1440 N ALA 4 95 4.230 21.578 0.644 0.00 0.00 4AKE -ATOM 1441 HN ALA 4 95 4.596 20.646 0.650 0.00 0.00 4AKE -ATOM 1442 CA ALA 4 95 3.082 21.840 -0.208 0.00 0.00 4AKE -ATOM 1443 HA ALA 4 95 3.425 22.501 -0.995 0.00 0.00 4AKE -ATOM 1444 CB ALA 4 95 2.610 20.513 -0.825 0.00 0.00 4AKE -ATOM 1445 HB1 ALA 4 95 2.256 19.824 -0.029 0.00 0.00 4AKE -ATOM 1446 HB2 ALA 4 95 3.469 20.035 -1.345 0.00 0.00 4AKE -ATOM 1447 HB3 ALA 4 95 1.797 20.683 -1.558 0.00 0.00 4AKE -ATOM 1448 C ALA 4 95 1.864 22.511 0.446 0.00 0.00 4AKE -ATOM 1449 O ALA 4 95 1.031 23.113 -0.240 0.00 0.00 4AKE -ATOM 1450 N MET 4 96 1.710 22.422 1.785 0.00 0.00 4AKE -ATOM 1451 HN MET 4 96 2.369 21.885 2.316 0.00 0.00 4AKE -ATOM 1452 CA MET 4 96 0.747 23.217 2.535 0.00 0.00 4AKE -ATOM 1453 HA MET 4 96 -0.193 23.227 2.003 0.00 0.00 4AKE -ATOM 1454 CB MET 4 96 0.518 22.698 3.975 0.00 0.00 4AKE -ATOM 1455 HB1 MET 4 96 -0.079 23.458 4.530 0.00 0.00 4AKE -ATOM 1456 HB2 MET 4 96 1.497 22.606 4.493 0.00 0.00 4AKE -ATOM 1457 CG MET 4 96 -0.222 21.358 4.067 0.00 0.00 4AKE -ATOM 1458 HG1 MET 4 96 0.361 20.603 3.492 0.00 0.00 4AKE -ATOM 1459 HG2 MET 4 96 -1.213 21.458 3.574 0.00 0.00 4AKE -ATOM 1460 SD MET 4 96 -0.437 20.763 5.774 0.00 0.00 4AKE -ATOM 1461 CE MET 4 96 -1.370 22.157 6.472 0.00 0.00 4AKE -ATOM 1462 HE1 MET 4 96 -2.272 22.374 5.865 0.00 0.00 4AKE -ATOM 1463 HE2 MET 4 96 -0.749 23.078 6.514 0.00 0.00 4AKE -ATOM 1464 HE3 MET 4 96 -1.698 21.933 7.508 0.00 0.00 4AKE -ATOM 1465 C MET 4 96 1.189 24.663 2.681 0.00 0.00 4AKE -ATOM 1466 O MET 4 96 0.361 25.572 2.611 0.00 0.00 4AKE -ATOM 1467 N LYS 4 97 2.501 24.899 2.895 0.00 0.00 4AKE -ATOM 1468 HN LYS 4 97 3.155 24.137 2.856 0.00 0.00 4AKE -ATOM 1469 CA LYS 4 97 3.094 26.210 3.086 0.00 0.00 4AKE -ATOM 1470 HA LYS 4 97 2.607 26.658 3.939 0.00 0.00 4AKE -ATOM 1471 CB LYS 4 97 4.619 26.150 3.361 0.00 0.00 4AKE -ATOM 1472 HB1 LYS 4 97 4.990 27.183 3.533 0.00 0.00 4AKE -ATOM 1473 HB2 LYS 4 97 5.155 25.760 2.463 0.00 0.00 4AKE -ATOM 1474 CG LYS 4 97 5.018 25.268 4.551 0.00 0.00 4AKE -ATOM 1475 HG1 LYS 4 97 5.259 24.251 4.165 0.00 0.00 4AKE -ATOM 1476 HG2 LYS 4 97 4.170 25.134 5.256 0.00 0.00 4AKE -ATOM 1477 CD LYS 4 97 6.244 25.810 5.305 0.00 0.00 4AKE -ATOM 1478 HD1 LYS 4 97 6.982 26.222 4.582 0.00 0.00 4AKE -ATOM 1479 HD2 LYS 4 97 6.737 24.948 5.807 0.00 0.00 4AKE -ATOM 1480 CE LYS 4 97 5.847 26.827 6.371 0.00 0.00 4AKE -ATOM 1481 HE1 LYS 4 97 4.940 26.462 6.907 0.00 0.00 4AKE -ATOM 1482 HE2 LYS 4 97 5.623 27.816 5.917 0.00 0.00 4AKE -ATOM 1483 NZ LYS 4 97 6.907 26.979 7.370 0.00 0.00 4AKE -ATOM 1484 HZ1 LYS 4 97 7.724 27.525 7.069 0.00 0.00 4AKE -ATOM 1485 HZ2 LYS 4 97 7.239 26.050 7.729 0.00 0.00 4AKE -ATOM 1486 HZ3 LYS 4 97 6.499 27.353 8.274 0.00 0.00 4AKE -ATOM 1487 C LYS 4 97 2.857 27.141 1.910 0.00 0.00 4AKE -ATOM 1488 O LYS 4 97 2.234 28.191 2.063 0.00 0.00 4AKE -ATOM 1489 N GLU 4 98 3.308 26.762 0.696 0.00 0.00 4AKE -ATOM 1490 HN GLU 4 98 3.863 25.930 0.578 0.00 0.00 4AKE -ATOM 1491 CA GLU 4 98 3.069 27.538 -0.511 0.00 0.00 4AKE -ATOM 1492 HA GLU 4 98 3.417 28.544 -0.325 0.00 0.00 4AKE -ATOM 1493 CB GLU 4 98 3.864 26.975 -1.711 0.00 0.00 4AKE -ATOM 1494 HB1 GLU 4 98 4.945 27.151 -1.505 0.00 0.00 4AKE -ATOM 1495 HB2 GLU 4 98 3.626 27.560 -2.627 0.00 0.00 4AKE -ATOM 1496 CG GLU 4 98 3.617 25.472 -2.005 0.00 0.00 4AKE -ATOM 1497 HG1 GLU 4 98 3.120 25.361 -2.989 0.00 0.00 4AKE -ATOM 1498 HG2 GLU 4 98 2.990 24.993 -1.230 0.00 0.00 4AKE -ATOM 1499 CD GLU 4 98 4.894 24.641 -2.079 0.00 0.00 4AKE -ATOM 1500 OE1 GLU 4 98 5.875 24.981 -1.379 0.00 0.00 4AKE -ATOM 1501 OE2 GLU 4 98 4.847 23.636 -2.838 0.00 0.00 4AKE -ATOM 1502 C GLU 4 98 1.599 27.665 -0.893 0.00 0.00 4AKE -ATOM 1503 O GLU 4 98 1.154 28.701 -1.379 0.00 0.00 4AKE -ATOM 1504 N ALA 4 99 0.773 26.630 -0.642 0.00 0.00 4AKE -ATOM 1505 HN ALA 4 99 1.149 25.784 -0.268 0.00 0.00 4AKE -ATOM 1506 CA ALA 4 99 -0.649 26.688 -0.915 0.00 0.00 4AKE -ATOM 1507 HA ALA 4 99 -0.788 27.207 -1.855 0.00 0.00 4AKE -ATOM 1508 CB ALA 4 99 -1.199 25.256 -1.071 0.00 0.00 4AKE -ATOM 1509 HB1 ALA 4 99 -1.119 24.704 -0.110 0.00 0.00 4AKE -ATOM 1510 HB2 ALA 4 99 -0.599 24.714 -1.832 0.00 0.00 4AKE -ATOM 1511 HB3 ALA 4 99 -2.262 25.278 -1.392 0.00 0.00 4AKE -ATOM 1512 C ALA 4 99 -1.464 27.470 0.124 0.00 0.00 4AKE -ATOM 1513 O ALA 4 99 -2.690 27.538 0.039 0.00 0.00 4AKE -ATOM 1514 N GLY 4 100 -0.810 28.098 1.126 0.00 0.00 4AKE -ATOM 1515 HN GLY 4 100 0.184 27.984 1.194 0.00 0.00 4AKE -ATOM 1516 CA GLY 4 100 -1.430 29.083 2.015 0.00 0.00 4AKE -ATOM 1517 HA1 GLY 4 100 -2.182 29.624 1.459 0.00 0.00 4AKE -ATOM 1518 HA2 GLY 4 100 -0.639 29.726 2.371 0.00 0.00 4AKE -ATOM 1519 C GLY 4 100 -2.109 28.502 3.227 0.00 0.00 4AKE -ATOM 1520 O GLY 4 100 -2.674 29.204 4.066 0.00 0.00 4AKE -ATOM 1521 N ILE 4 101 -2.085 27.173 3.364 0.00 0.00 4AKE -ATOM 1522 HN ILE 4 101 -1.552 26.634 2.709 0.00 0.00 4AKE -ATOM 1523 CA ILE 4 101 -2.828 26.455 4.378 0.00 0.00 4AKE -ATOM 1524 HA ILE 4 101 -3.741 26.995 4.588 0.00 0.00 4AKE -ATOM 1525 CB ILE 4 101 -3.206 25.053 3.906 0.00 0.00 4AKE -ATOM 1526 HB ILE 4 101 -2.265 24.463 3.795 0.00 0.00 4AKE -ATOM 1527 CG2 ILE 4 101 -4.118 24.379 4.950 0.00 0.00 4AKE -ATOM 1528 HG21 ILE 4 101 -5.064 24.951 5.053 0.00 0.00 4AKE -ATOM 1529 HG22 ILE 4 101 -3.628 24.309 5.943 0.00 0.00 4AKE -ATOM 1530 HG23 ILE 4 101 -4.377 23.349 4.623 0.00 0.00 4AKE -ATOM 1531 CG1 ILE 4 101 -3.919 25.046 2.530 0.00 0.00 4AKE -ATOM 1532 HG11 ILE 4 101 -3.609 25.911 1.903 0.00 0.00 4AKE -ATOM 1533 HG12 ILE 4 101 -5.017 25.141 2.682 0.00 0.00 4AKE -ATOM 1534 CD ILE 4 101 -3.612 23.765 1.746 0.00 0.00 4AKE -ATOM 1535 HD1 ILE 4 101 -3.918 22.865 2.320 0.00 0.00 4AKE -ATOM 1536 HD2 ILE 4 101 -2.520 23.700 1.545 0.00 0.00 4AKE -ATOM 1537 HD3 ILE 4 101 -4.148 23.767 0.772 0.00 0.00 4AKE -ATOM 1538 C ILE 4 101 -2.008 26.378 5.665 0.00 0.00 4AKE -ATOM 1539 O ILE 4 101 -1.077 25.590 5.807 0.00 0.00 4AKE -ATOM 1540 N ASN 4 102 -2.319 27.223 6.663 0.00 0.00 4AKE -ATOM 1541 HN ASN 4 102 -3.045 27.887 6.530 0.00 0.00 4AKE -ATOM 1542 CA ASN 4 102 -1.648 27.216 7.956 0.00 0.00 4AKE -ATOM 1543 HA ASN 4 102 -0.822 26.514 7.957 0.00 0.00 4AKE -ATOM 1544 CB ASN 4 102 -1.140 28.642 8.312 0.00 0.00 4AKE -ATOM 1545 HB1 ASN 4 102 -1.143 28.815 9.411 0.00 0.00 4AKE -ATOM 1546 HB2 ASN 4 102 -1.789 29.408 7.840 0.00 0.00 4AKE -ATOM 1547 CG ASN 4 102 0.299 28.892 7.849 0.00 0.00 4AKE -ATOM 1548 OD1 ASN 4 102 1.031 29.666 8.453 0.00 0.00 4AKE -ATOM 1549 ND2 ASN 4 102 0.738 28.237 6.750 0.00 0.00 4AKE -ATOM 1550 HD21 ASN 4 102 1.683 28.404 6.487 0.00 0.00 4AKE -ATOM 1551 HD22 ASN 4 102 0.147 27.599 6.265 0.00 0.00 4AKE -ATOM 1552 C ASN 4 102 -2.596 26.686 9.019 0.00 0.00 4AKE -ATOM 1553 O ASN 4 102 -3.814 26.825 8.896 0.00 0.00 4AKE -ATOM 1554 N VAL 4 103 -2.061 26.032 10.070 0.00 0.00 4AKE -ATOM 1555 HN VAL 4 103 -1.076 25.978 10.209 0.00 0.00 4AKE -ATOM 1556 CA VAL 4 103 -2.856 25.379 11.100 0.00 0.00 4AKE -ATOM 1557 HA VAL 4 103 -3.900 25.500 10.867 0.00 0.00 4AKE -ATOM 1558 CB VAL 4 103 -2.597 23.882 11.236 0.00 0.00 4AKE -ATOM 1559 HB VAL 4 103 -3.176 23.487 12.109 0.00 0.00 4AKE -ATOM 1560 CG1 VAL 4 103 -3.116 23.178 9.972 0.00 0.00 4AKE -ATOM 1561 HG11 VAL 4 103 -2.476 23.428 9.100 0.00 0.00 4AKE -ATOM 1562 HG12 VAL 4 103 -4.158 23.477 9.750 0.00 0.00 4AKE -ATOM 1563 HG13 VAL 4 103 -3.096 22.082 10.122 0.00 0.00 4AKE -ATOM 1564 CG2 VAL 4 103 -1.105 23.567 11.475 0.00 0.00 4AKE -ATOM 1565 HG21 VAL 4 103 -0.560 24.422 11.922 0.00 0.00 4AKE -ATOM 1566 HG22 VAL 4 103 -0.596 23.291 10.530 0.00 0.00 4AKE -ATOM 1567 HG23 VAL 4 103 -1.014 22.714 12.183 0.00 0.00 4AKE -ATOM 1568 C VAL 4 103 -2.687 25.995 12.469 0.00 0.00 4AKE -ATOM 1569 O VAL 4 103 -1.625 26.481 12.846 0.00 0.00 4AKE -ATOM 1570 N ASP 4 104 -3.762 25.934 13.268 0.00 0.00 4AKE -ATOM 1571 HN ASP 4 104 -4.609 25.500 12.977 0.00 0.00 4AKE -ATOM 1572 CA ASP 4 104 -3.821 26.479 14.599 0.00 0.00 4AKE -ATOM 1573 HA ASP 4 104 -3.236 27.391 14.640 0.00 0.00 4AKE -ATOM 1574 CB ASP 4 104 -5.305 26.784 14.958 0.00 0.00 4AKE -ATOM 1575 HB1 ASP 4 104 -5.347 27.391 15.885 0.00 0.00 4AKE -ATOM 1576 HB2 ASP 4 104 -5.857 25.836 15.120 0.00 0.00 4AKE -ATOM 1577 CG ASP 4 104 -6.013 27.554 13.852 0.00 0.00 4AKE -ATOM 1578 OD1 ASP 4 104 -5.648 28.711 13.559 0.00 0.00 4AKE -ATOM 1579 OD2 ASP 4 104 -6.962 26.975 13.250 0.00 0.00 4AKE -ATOM 1580 C ASP 4 104 -3.199 25.486 15.588 0.00 0.00 4AKE -ATOM 1581 O ASP 4 104 -2.482 25.866 16.509 0.00 0.00 4AKE -ATOM 1582 N TYR 4 105 -3.446 24.169 15.394 0.00 0.00 4AKE -ATOM 1583 HN TYR 4 105 -4.028 23.878 14.636 0.00 0.00 4AKE -ATOM 1584 CA TYR 4 105 -2.885 23.120 16.233 0.00 0.00 4AKE -ATOM 1585 HA TYR 4 105 -2.133 23.540 16.884 0.00 0.00 4AKE -ATOM 1586 CB TYR 4 105 -3.966 22.409 17.086 0.00 0.00 4AKE -ATOM 1587 HB1 TYR 4 105 -3.551 21.513 17.598 0.00 0.00 4AKE -ATOM 1588 HB2 TYR 4 105 -4.798 22.083 16.436 0.00 0.00 4AKE -ATOM 1589 CG TYR 4 105 -4.504 23.315 18.148 0.00 0.00 4AKE -ATOM 1590 CD1 TYR 4 105 -3.899 23.323 19.413 0.00 0.00 4AKE -ATOM 1591 HD1 TYR 4 105 -3.044 22.688 19.598 0.00 0.00 4AKE -ATOM 1592 CE1 TYR 4 105 -4.404 24.136 20.435 0.00 0.00 4AKE -ATOM 1593 HE1 TYR 4 105 -3.953 24.118 21.414 0.00 0.00 4AKE -ATOM 1594 CZ TYR 4 105 -5.506 24.960 20.192 0.00 0.00 4AKE -ATOM 1595 OH TYR 4 105 -6.013 25.737 21.251 0.00 0.00 4AKE -ATOM 1596 HH TYR 4 105 -6.250 25.116 21.959 0.00 0.00 4AKE -ATOM 1597 CD2 TYR 4 105 -5.620 24.136 17.913 0.00 0.00 4AKE -ATOM 1598 HD2 TYR 4 105 -6.095 24.122 16.943 0.00 0.00 4AKE -ATOM 1599 CE2 TYR 4 105 -6.113 24.967 18.930 0.00 0.00 4AKE -ATOM 1600 HE2 TYR 4 105 -6.976 25.591 18.751 0.00 0.00 4AKE -ATOM 1601 C TYR 4 105 -2.198 22.010 15.449 0.00 0.00 4AKE -ATOM 1602 O TYR 4 105 -2.620 21.593 14.371 0.00 0.00 4AKE -ATOM 1603 N VAL 4 106 -1.137 21.445 16.049 0.00 0.00 4AKE -ATOM 1604 HN VAL 4 106 -0.750 21.870 16.873 0.00 0.00 4AKE -ATOM 1605 CA VAL 4 106 -0.545 20.183 15.647 0.00 0.00 4AKE -ATOM 1606 HA VAL 4 106 -1.127 19.730 14.857 0.00 0.00 4AKE -ATOM 1607 CB VAL 4 106 0.901 20.325 15.192 0.00 0.00 4AKE -ATOM 1608 HB VAL 4 106 1.541 20.608 16.061 0.00 0.00 4AKE -ATOM 1609 CG1 VAL 4 106 1.398 18.993 14.598 0.00 0.00 4AKE -ATOM 1610 HG11 VAL 4 106 0.773 18.696 13.729 0.00 0.00 4AKE -ATOM 1611 HG12 VAL 4 106 1.379 18.177 15.352 0.00 0.00 4AKE -ATOM 1612 HG13 VAL 4 106 2.445 19.103 14.247 0.00 0.00 4AKE -ATOM 1613 CG2 VAL 4 106 0.989 21.445 14.142 0.00 0.00 4AKE -ATOM 1614 HG21 VAL 4 106 0.685 22.419 14.578 0.00 0.00 4AKE -ATOM 1615 HG22 VAL 4 106 0.330 21.226 13.277 0.00 0.00 4AKE -ATOM 1616 HG23 VAL 4 106 2.025 21.559 13.774 0.00 0.00 4AKE -ATOM 1617 C VAL 4 106 -0.600 19.274 16.858 0.00 0.00 4AKE -ATOM 1618 O VAL 4 106 -0.082 19.615 17.921 0.00 0.00 4AKE -ATOM 1619 N LEU 4 107 -1.270 18.111 16.748 0.00 0.00 4AKE -ATOM 1620 HN LEU 4 107 -1.695 17.837 15.881 0.00 0.00 4AKE -ATOM 1621 CA LEU 4 107 -1.450 17.215 17.878 0.00 0.00 4AKE -ATOM 1622 HA LEU 4 107 -0.990 17.634 18.759 0.00 0.00 4AKE -ATOM 1623 CB LEU 4 107 -2.949 17.008 18.204 0.00 0.00 4AKE -ATOM 1624 HB1 LEU 4 107 -3.053 16.318 19.071 0.00 0.00 4AKE -ATOM 1625 HB2 LEU 4 107 -3.437 16.533 17.326 0.00 0.00 4AKE -ATOM 1626 CG LEU 4 107 -3.692 18.323 18.527 0.00 0.00 4AKE -ATOM 1627 HG LEU 4 107 -3.488 19.050 17.705 0.00 0.00 4AKE -ATOM 1628 CD1 LEU 4 107 -5.205 18.101 18.569 0.00 0.00 4AKE -ATOM 1629 HD11 LEU 4 107 -5.480 17.568 19.495 0.00 0.00 4AKE -ATOM 1630 HD12 LEU 4 107 -5.543 17.504 17.697 0.00 0.00 4AKE -ATOM 1631 HD13 LEU 4 107 -5.736 19.074 18.557 0.00 0.00 4AKE -ATOM 1632 CD2 LEU 4 107 -3.225 18.952 19.848 0.00 0.00 4AKE -ATOM 1633 HD21 LEU 4 107 -2.143 19.196 19.806 0.00 0.00 4AKE -ATOM 1634 HD22 LEU 4 107 -3.398 18.253 20.694 0.00 0.00 4AKE -ATOM 1635 HD23 LEU 4 107 -3.786 19.890 20.049 0.00 0.00 4AKE -ATOM 1636 C LEU 4 107 -0.750 15.889 17.634 0.00 0.00 4AKE -ATOM 1637 O LEU 4 107 -1.104 15.117 16.739 0.00 0.00 4AKE -ATOM 1638 N GLU 4 108 0.287 15.608 18.439 0.00 0.00 4AKE -ATOM 1639 HN GLU 4 108 0.546 16.261 19.159 0.00 0.00 4AKE -ATOM 1640 CA GLU 4 108 1.113 14.422 18.347 0.00 0.00 4AKE -ATOM 1641 HA GLU 4 108 1.096 14.049 17.333 0.00 0.00 4AKE -ATOM 1642 CB GLU 4 108 2.565 14.764 18.743 0.00 0.00 4AKE -ATOM 1643 HB1 GLU 4 108 2.616 14.928 19.841 0.00 0.00 4AKE -ATOM 1644 HB2 GLU 4 108 2.836 15.734 18.270 0.00 0.00 4AKE -ATOM 1645 CG GLU 4 108 3.636 13.717 18.342 0.00 0.00 4AKE -ATOM 1646 HG1 GLU 4 108 3.857 13.804 17.259 0.00 0.00 4AKE -ATOM 1647 HG2 GLU 4 108 3.305 12.684 18.566 0.00 0.00 4AKE -ATOM 1648 CD GLU 4 108 4.938 13.954 19.104 0.00 0.00 4AKE -ATOM 1649 OE1 GLU 4 108 5.414 15.117 19.096 0.00 0.00 4AKE -ATOM 1650 OE2 GLU 4 108 5.467 12.999 19.717 0.00 0.00 4AKE -ATOM 1651 C GLU 4 108 0.598 13.336 19.274 0.00 0.00 4AKE -ATOM 1652 O GLU 4 108 0.401 13.554 20.467 0.00 0.00 4AKE -ATOM 1653 N PHE 4 109 0.333 12.130 18.749 0.00 0.00 4AKE -ATOM 1654 HN PHE 4 109 0.449 11.983 17.767 0.00 0.00 4AKE -ATOM 1655 CA PHE 4 109 -0.165 11.020 19.541 0.00 0.00 4AKE -ATOM 1656 HA PHE 4 109 -0.510 11.363 20.509 0.00 0.00 4AKE -ATOM 1657 CB PHE 4 109 -1.327 10.268 18.826 0.00 0.00 4AKE -ATOM 1658 HB1 PHE 4 109 -1.575 9.339 19.386 0.00 0.00 4AKE -ATOM 1659 HB2 PHE 4 109 -1.029 10.006 17.791 0.00 0.00 4AKE -ATOM 1660 CG PHE 4 109 -2.565 11.122 18.760 0.00 0.00 4AKE -ATOM 1661 CD1 PHE 4 109 -2.624 12.251 17.925 0.00 0.00 4AKE -ATOM 1662 HD1 PHE 4 109 -1.789 12.511 17.294 0.00 0.00 4AKE -ATOM 1663 CE1 PHE 4 109 -3.728 13.104 17.947 0.00 0.00 4AKE -ATOM 1664 HE1 PHE 4 109 -3.702 14.003 17.350 0.00 0.00 4AKE -ATOM 1665 CZ PHE 4 109 -4.818 12.816 18.771 0.00 0.00 4AKE -ATOM 1666 HZ PHE 4 109 -5.668 13.482 18.795 0.00 0.00 4AKE -ATOM 1667 CD2 PHE 4 109 -3.669 10.833 19.577 0.00 0.00 4AKE -ATOM 1668 HD2 PHE 4 109 -3.641 9.979 20.240 0.00 0.00 4AKE -ATOM 1669 CE2 PHE 4 109 -4.785 11.679 19.587 0.00 0.00 4AKE -ATOM 1670 HE2 PHE 4 109 -5.595 11.478 20.263 0.00 0.00 4AKE -ATOM 1671 C PHE 4 109 0.979 10.061 19.807 0.00 0.00 4AKE -ATOM 1672 O PHE 4 109 1.311 9.234 18.952 0.00 0.00 4AKE -ATOM 1673 N ASP 4 110 1.596 10.162 21.000 0.00 0.00 4AKE -ATOM 1674 HN ASP 4 110 1.279 10.810 21.698 0.00 0.00 4AKE -ATOM 1675 CA ASP 4 110 2.755 9.391 21.403 0.00 0.00 4AKE -ATOM 1676 HA ASP 4 110 3.407 9.272 20.546 0.00 0.00 4AKE -ATOM 1677 CB ASP 4 110 3.507 10.170 22.512 0.00 0.00 4AKE -ATOM 1678 HB1 ASP 4 110 2.925 10.198 23.453 0.00 0.00 4AKE -ATOM 1679 HB2 ASP 4 110 3.617 11.210 22.136 0.00 0.00 4AKE -ATOM 1680 CG ASP 4 110 4.923 9.680 22.805 0.00 0.00 4AKE -ATOM 1681 OD1 ASP 4 110 5.624 9.279 21.853 0.00 0.00 4AKE -ATOM 1682 OD2 ASP 4 110 5.386 9.864 23.967 0.00 0.00 4AKE -ATOM 1683 C ASP 4 110 2.310 8.017 21.870 0.00 0.00 4AKE -ATOM 1684 O ASP 4 110 1.513 7.865 22.797 0.00 0.00 4AKE -ATOM 1685 N VAL 4 111 2.763 6.970 21.169 0.00 0.00 4AKE -ATOM 1686 HN VAL 4 111 3.455 7.110 20.462 0.00 0.00 4AKE -ATOM 1687 CA VAL 4 111 2.450 5.595 21.487 0.00 0.00 4AKE -ATOM 1688 HA VAL 4 111 2.179 5.538 22.528 0.00 0.00 4AKE -ATOM 1689 CB VAL 4 111 1.322 5.006 20.630 0.00 0.00 4AKE -ATOM 1690 HB VAL 4 111 1.556 5.181 19.554 0.00 0.00 4AKE -ATOM 1691 CG1 VAL 4 111 1.153 3.491 20.874 0.00 0.00 4AKE -ATOM 1692 HG11 VAL 4 111 1.046 3.282 21.959 0.00 0.00 4AKE -ATOM 1693 HG12 VAL 4 111 2.037 2.932 20.496 0.00 0.00 4AKE -ATOM 1694 HG13 VAL 4 111 0.260 3.107 20.344 0.00 0.00 4AKE -ATOM 1695 CG2 VAL 4 111 0.009 5.711 20.994 0.00 0.00 4AKE -ATOM 1696 HG21 VAL 4 111 0.048 6.788 20.723 0.00 0.00 4AKE -ATOM 1697 HG22 VAL 4 111 -0.147 5.638 22.092 0.00 0.00 4AKE -ATOM 1698 HG23 VAL 4 111 -0.851 5.243 20.484 0.00 0.00 4AKE -ATOM 1699 C VAL 4 111 3.726 4.822 21.224 0.00 0.00 4AKE -ATOM 1700 O VAL 4 111 4.275 5.002 20.137 0.00 0.00 4AKE -ATOM 1701 N PRO 4 112 4.234 3.978 22.117 0.00 0.00 4AKE -ATOM 1702 CD PRO 4 112 3.819 3.897 23.516 0.00 0.00 4AKE -ATOM 1703 HD1 PRO 4 112 2.716 3.884 23.615 0.00 0.00 4AKE -ATOM 1704 HD2 PRO 4 112 4.251 4.762 24.071 0.00 0.00 4AKE -ATOM 1705 CA PRO 4 112 5.399 3.144 21.838 0.00 0.00 4AKE -ATOM 1706 HA PRO 4 112 6.199 3.763 21.457 0.00 0.00 4AKE -ATOM 1707 CB PRO 4 112 5.728 2.531 23.218 0.00 0.00 4AKE -ATOM 1708 HB1 PRO 4 112 6.487 3.166 23.724 0.00 0.00 4AKE -ATOM 1709 HB2 PRO 4 112 6.126 1.499 23.150 0.00 0.00 4AKE -ATOM 1710 CG PRO 4 112 4.414 2.586 23.998 0.00 0.00 4AKE -ATOM 1711 HG1 PRO 4 112 3.764 1.748 23.663 0.00 0.00 4AKE -ATOM 1712 HG2 PRO 4 112 4.552 2.542 25.096 0.00 0.00 4AKE -ATOM 1713 C PRO 4 112 5.126 2.066 20.790 0.00 0.00 4AKE -ATOM 1714 O PRO 4 112 4.028 1.495 20.756 0.00 0.00 4AKE -ATOM 1715 N ASP 4 113 6.132 1.774 19.944 0.00 0.00 4AKE -ATOM 1716 HN ASP 4 113 6.973 2.309 19.974 0.00 0.00 4AKE -ATOM 1717 CA ASP 4 113 6.161 0.796 18.871 0.00 0.00 4AKE -ATOM 1718 HA ASP 4 113 5.553 1.175 18.062 0.00 0.00 4AKE -ATOM 1719 CB ASP 4 113 7.621 0.623 18.387 0.00 0.00 4AKE -ATOM 1720 HB1 ASP 4 113 7.751 -0.334 17.842 0.00 0.00 4AKE -ATOM 1721 HB2 ASP 4 113 8.318 0.632 19.250 0.00 0.00 4AKE -ATOM 1722 CG ASP 4 113 8.048 1.714 17.421 0.00 0.00 4AKE -ATOM 1723 OD1 ASP 4 113 7.313 2.722 17.255 0.00 0.00 4AKE -ATOM 1724 OD2 ASP 4 113 9.134 1.516 16.823 0.00 0.00 4AKE -ATOM 1725 C ASP 4 113 5.605 -0.581 19.226 0.00 0.00 4AKE -ATOM 1726 O ASP 4 113 4.849 -1.194 18.464 0.00 0.00 4AKE -ATOM 1727 N GLU 4 114 5.930 -1.100 20.426 0.00 0.00 4AKE -ATOM 1728 HN GLU 4 114 6.560 -0.590 21.043 0.00 0.00 4AKE -ATOM 1729 CA GLU 4 114 5.510 -2.390 20.938 0.00 0.00 4AKE -ATOM 1730 HA GLU 4 114 5.936 -3.146 20.296 0.00 0.00 4AKE -ATOM 1731 CB GLU 4 114 6.040 -2.595 22.383 0.00 0.00 4AKE -ATOM 1732 HB1 GLU 4 114 5.670 -3.574 22.760 0.00 0.00 4AKE -ATOM 1733 HB2 GLU 4 114 5.633 -1.798 23.046 0.00 0.00 4AKE -ATOM 1734 CG GLU 4 114 7.589 -2.613 22.519 0.00 0.00 4AKE -ATOM 1735 HG1 GLU 4 114 8.054 -3.158 21.675 0.00 0.00 4AKE -ATOM 1736 HG2 GLU 4 114 7.867 -3.124 23.464 0.00 0.00 4AKE -ATOM 1737 CD GLU 4 114 8.254 -1.239 22.600 0.00 0.00 4AKE -ATOM 1738 OE1 GLU 4 114 7.539 -0.217 22.458 0.00 0.00 4AKE -ATOM 1739 OE2 GLU 4 114 9.487 -1.221 22.834 0.00 0.00 4AKE -ATOM 1740 C GLU 4 114 3.997 -2.600 20.939 0.00 0.00 4AKE -ATOM 1741 O GLU 4 114 3.489 -3.705 20.757 0.00 0.00 4AKE -ATOM 1742 N LEU 4 115 3.221 -1.515 21.117 0.00 0.00 4AKE -ATOM 1743 HN LEU 4 115 3.672 -0.622 21.204 0.00 0.00 4AKE -ATOM 1744 CA LEU 4 115 1.772 -1.551 21.171 0.00 0.00 4AKE -ATOM 1745 HA LEU 4 115 1.453 -2.457 21.669 0.00 0.00 4AKE -ATOM 1746 CB LEU 4 115 1.244 -0.313 21.949 0.00 0.00 4AKE -ATOM 1747 HB1 LEU 4 115 0.226 -0.042 21.594 0.00 0.00 4AKE -ATOM 1748 HB2 LEU 4 115 1.911 0.547 21.717 0.00 0.00 4AKE -ATOM 1749 CG LEU 4 115 1.146 -0.471 23.483 0.00 0.00 4AKE -ATOM 1750 HG LEU 4 115 0.346 -1.219 23.702 0.00 0.00 4AKE -ATOM 1751 CD1 LEU 4 115 2.437 -0.977 24.145 0.00 0.00 4AKE -ATOM 1752 HD11 LEU 4 115 3.303 -0.348 23.850 0.00 0.00 4AKE -ATOM 1753 HD12 LEU 4 115 2.655 -2.023 23.839 0.00 0.00 4AKE -ATOM 1754 HD13 LEU 4 115 2.347 -0.954 25.251 0.00 0.00 4AKE -ATOM 1755 CD2 LEU 4 115 0.732 0.874 24.098 0.00 0.00 4AKE -ATOM 1756 HD21 LEU 4 115 -0.228 1.226 23.671 0.00 0.00 4AKE -ATOM 1757 HD22 LEU 4 115 1.511 1.636 23.882 0.00 0.00 4AKE -ATOM 1758 HD23 LEU 4 115 0.630 0.786 25.201 0.00 0.00 4AKE -ATOM 1759 C LEU 4 115 1.119 -1.564 19.790 0.00 0.00 4AKE -ATOM 1760 O LEU 4 115 -0.084 -1.799 19.663 0.00 0.00 4AKE -ATOM 1761 N ILE 4 116 1.866 -1.283 18.707 0.00 0.00 4AKE -ATOM 1762 HN ILE 4 116 2.859 -1.142 18.802 0.00 0.00 4AKE -ATOM 1763 CA ILE 4 116 1.286 -1.028 17.397 0.00 0.00 4AKE -ATOM 1764 HA ILE 4 116 0.467 -0.339 17.538 0.00 0.00 4AKE -ATOM 1765 CB ILE 4 116 2.287 -0.362 16.460 0.00 0.00 4AKE -ATOM 1766 HB ILE 4 116 3.190 -1.015 16.370 0.00 0.00 4AKE -ATOM 1767 CG2 ILE 4 116 1.679 -0.206 15.051 0.00 0.00 4AKE -ATOM 1768 HG21 ILE 4 116 0.650 0.197 15.135 0.00 0.00 4AKE -ATOM 1769 HG22 ILE 4 116 1.628 -1.181 14.532 0.00 0.00 4AKE -ATOM 1770 HG23 ILE 4 116 2.296 0.488 14.442 0.00 0.00 4AKE -ATOM 1771 CG1 ILE 4 116 2.784 1.003 17.006 0.00 0.00 4AKE -ATOM 1772 HG11 ILE 4 116 3.431 1.469 16.227 0.00 0.00 4AKE -ATOM 1773 HG12 ILE 4 116 3.446 0.823 17.883 0.00 0.00 4AKE -ATOM 1774 CD ILE 4 116 1.712 2.015 17.431 0.00 0.00 4AKE -ATOM 1775 HD1 ILE 4 116 1.365 1.783 18.460 0.00 0.00 4AKE -ATOM 1776 HD2 ILE 4 116 0.849 2.004 16.740 0.00 0.00 4AKE -ATOM 1777 HD3 ILE 4 116 2.160 3.034 17.445 0.00 0.00 4AKE -ATOM 1778 C ILE 4 116 0.655 -2.245 16.727 0.00 0.00 4AKE -ATOM 1779 O ILE 4 116 -0.462 -2.164 16.209 0.00 0.00 4AKE -ATOM 1780 N VAL 4 117 1.336 -3.411 16.714 0.00 0.00 4AKE -ATOM 1781 HN VAL 4 117 2.219 -3.458 17.175 0.00 0.00 4AKE -ATOM 1782 CA VAL 4 117 0.853 -4.618 16.042 0.00 0.00 4AKE -ATOM 1783 HA VAL 4 117 0.654 -4.350 15.014 0.00 0.00 4AKE -ATOM 1784 CB VAL 4 117 1.892 -5.740 16.014 0.00 0.00 4AKE -ATOM 1785 HB VAL 4 117 2.191 -6.001 17.057 0.00 0.00 4AKE -ATOM 1786 CG1 VAL 4 117 1.329 -7.003 15.325 0.00 0.00 4AKE -ATOM 1787 HG11 VAL 4 117 0.939 -6.764 14.315 0.00 0.00 4AKE -ATOM 1788 HG12 VAL 4 117 0.509 -7.461 15.919 0.00 0.00 4AKE -ATOM 1789 HG13 VAL 4 117 2.120 -7.776 15.218 0.00 0.00 4AKE -ATOM 1790 CG2 VAL 4 117 3.135 -5.253 15.238 0.00 0.00 4AKE -ATOM 1791 HG21 VAL 4 117 3.600 -4.370 15.724 0.00 0.00 4AKE -ATOM 1792 HG22 VAL 4 117 2.857 -4.984 14.196 0.00 0.00 4AKE -ATOM 1793 HG23 VAL 4 117 3.888 -6.066 15.197 0.00 0.00 4AKE -ATOM 1794 C VAL 4 117 -0.486 -5.102 16.592 0.00 0.00 4AKE -ATOM 1795 O VAL 4 117 -1.471 -5.149 15.853 0.00 0.00 4AKE -ATOM 1796 N ASP 4 118 -0.586 -5.402 17.908 0.00 0.00 4AKE -ATOM 1797 HN ASP 4 118 0.216 -5.400 18.500 0.00 0.00 4AKE -ATOM 1798 CA ASP 4 118 -1.824 -5.834 18.541 0.00 0.00 4AKE -ATOM 1799 HA ASP 4 118 -2.144 -6.726 18.022 0.00 0.00 4AKE -ATOM 1800 CB ASP 4 118 -1.627 -6.137 20.048 0.00 0.00 4AKE -ATOM 1801 HB1 ASP 4 118 -2.568 -5.973 20.614 0.00 0.00 4AKE -ATOM 1802 HB2 ASP 4 118 -0.832 -5.509 20.493 0.00 0.00 4AKE -ATOM 1803 CG ASP 4 118 -1.337 -7.604 20.293 0.00 0.00 4AKE -ATOM 1804 OD1 ASP 4 118 -2.060 -8.444 19.696 0.00 0.00 4AKE -ATOM 1805 OD2 ASP 4 118 -0.536 -7.876 21.214 0.00 0.00 4AKE -ATOM 1806 C ASP 4 118 -2.992 -4.857 18.411 0.00 0.00 4AKE -ATOM 1807 O ASP 4 118 -4.146 -5.274 18.320 0.00 0.00 4AKE -ATOM 1808 N ARG 4 119 -2.717 -3.534 18.377 0.00 0.00 4AKE -ATOM 1809 HN ARG 4 119 -1.770 -3.233 18.475 0.00 0.00 4AKE -ATOM 1810 CA ARG 4 119 -3.721 -2.515 18.114 0.00 0.00 4AKE -ATOM 1811 HA ARG 4 119 -4.544 -2.657 18.794 0.00 0.00 4AKE -ATOM 1812 CB ARG 4 119 -3.148 -1.091 18.291 0.00 0.00 4AKE -ATOM 1813 HB1 ARG 4 119 -3.779 -0.363 17.728 0.00 0.00 4AKE -ATOM 1814 HB2 ARG 4 119 -2.124 -1.056 17.855 0.00 0.00 4AKE -ATOM 1815 CG ARG 4 119 -3.118 -0.596 19.744 0.00 0.00 4AKE -ATOM 1816 HG1 ARG 4 119 -2.376 -1.186 20.325 0.00 0.00 4AKE -ATOM 1817 HG2 ARG 4 119 -4.122 -0.760 20.197 0.00 0.00 4AKE -ATOM 1818 CD ARG 4 119 -2.772 0.891 19.777 0.00 0.00 4AKE -ATOM 1819 HD1 ARG 4 119 -3.516 1.443 19.154 0.00 0.00 4AKE -ATOM 1820 HD2 ARG 4 119 -1.745 1.068 19.382 0.00 0.00 4AKE -ATOM 1821 NE ARG 4 119 -2.861 1.348 21.194 0.00 0.00 4AKE -ATOM 1822 HE ARG 4 119 -2.769 0.686 21.927 0.00 0.00 4AKE -ATOM 1823 CZ ARG 4 119 -2.984 2.631 21.551 0.00 0.00 4AKE -ATOM 1824 NH1 ARG 4 119 -3.029 3.612 20.656 0.00 0.00 4AKE -ATOM 1825 HH11 ARG 4 119 -2.911 3.396 19.695 0.00 0.00 4AKE -ATOM 1826 HH12 ARG 4 119 -3.062 4.549 20.995 0.00 0.00 4AKE -ATOM 1827 NH2 ARG 4 119 -3.062 2.947 22.836 0.00 0.00 4AKE -ATOM 1828 HH21 ARG 4 119 -3.049 2.269 23.552 0.00 0.00 4AKE -ATOM 1829 HH22 ARG 4 119 -3.053 3.934 23.082 0.00 0.00 4AKE -ATOM 1830 C ARG 4 119 -4.285 -2.564 16.702 0.00 0.00 4AKE -ATOM 1831 O ARG 4 119 -5.451 -2.270 16.445 0.00 0.00 4AKE -ATOM 1832 N ILE 4 120 -3.447 -2.869 15.710 0.00 0.00 4AKE -ATOM 1833 HN ILE 4 120 -2.488 -3.089 15.904 0.00 0.00 4AKE -ATOM 1834 CA ILE 4 120 -3.888 -2.893 14.334 0.00 0.00 4AKE -ATOM 1835 HA ILE 4 120 -4.694 -2.183 14.214 0.00 0.00 4AKE -ATOM 1836 CB ILE 4 120 -2.792 -2.376 13.409 0.00 0.00 4AKE -ATOM 1837 HB ILE 4 120 -1.819 -2.846 13.682 0.00 0.00 4AKE -ATOM 1838 CG2 ILE 4 120 -3.147 -2.732 11.959 0.00 0.00 4AKE -ATOM 1839 HG21 ILE 4 120 -4.184 -2.414 11.729 0.00 0.00 4AKE -ATOM 1840 HG22 ILE 4 120 -3.076 -3.831 11.798 0.00 0.00 4AKE -ATOM 1841 HG23 ILE 4 120 -2.466 -2.253 11.239 0.00 0.00 4AKE -ATOM 1842 CG1 ILE 4 120 -2.692 -0.839 13.625 0.00 0.00 4AKE -ATOM 1843 HG11 ILE 4 120 -2.394 -0.658 14.685 0.00 0.00 4AKE -ATOM 1844 HG12 ILE 4 120 -3.707 -0.405 13.486 0.00 0.00 4AKE -ATOM 1845 CD ILE 4 120 -1.702 -0.107 12.712 0.00 0.00 4AKE -ATOM 1846 HD1 ILE 4 120 -1.972 -0.233 11.649 0.00 0.00 4AKE -ATOM 1847 HD2 ILE 4 120 -0.673 -0.495 12.884 0.00 0.00 4AKE -ATOM 1848 HD3 ILE 4 120 -1.702 0.973 12.950 0.00 0.00 4AKE -ATOM 1849 C ILE 4 120 -4.551 -4.219 13.963 0.00 0.00 4AKE -ATOM 1850 O ILE 4 120 -5.551 -4.229 13.248 0.00 0.00 4AKE -ATOM 1851 N VAL 4 121 -4.103 -5.379 14.481 0.00 0.00 4AKE -ATOM 1852 HN VAL 4 121 -3.282 -5.403 15.060 0.00 0.00 4AKE -ATOM 1853 CA VAL 4 121 -4.759 -6.658 14.185 0.00 0.00 4AKE -ATOM 1854 HA VAL 4 121 -4.890 -6.704 13.112 0.00 0.00 4AKE -ATOM 1855 CB VAL 4 121 -3.901 -7.865 14.570 0.00 0.00 4AKE -ATOM 1856 HB VAL 4 121 -4.384 -8.796 14.190 0.00 0.00 4AKE -ATOM 1857 CG1 VAL 4 121 -2.524 -7.751 13.884 0.00 0.00 4AKE -ATOM 1858 HG11 VAL 4 121 -1.962 -6.868 14.247 0.00 0.00 4AKE -ATOM 1859 HG12 VAL 4 121 -2.640 -7.671 12.784 0.00 0.00 4AKE -ATOM 1860 HG13 VAL 4 121 -1.911 -8.650 14.117 0.00 0.00 4AKE -ATOM 1861 CG2 VAL 4 121 -3.753 -7.991 16.098 0.00 0.00 4AKE -ATOM 1862 HG21 VAL 4 121 -4.656 -8.445 16.554 0.00 0.00 4AKE -ATOM 1863 HG22 VAL 4 121 -3.590 -6.997 16.557 0.00 0.00 4AKE -ATOM 1864 HG23 VAL 4 121 -2.879 -8.628 16.356 0.00 0.00 4AKE -ATOM 1865 C VAL 4 121 -6.171 -6.787 14.785 0.00 0.00 4AKE -ATOM 1866 O VAL 4 121 -7.070 -7.455 14.257 0.00 0.00 4AKE -ATOM 1867 N GLY 4 122 -6.445 -6.097 15.914 0.00 0.00 4AKE -ATOM 1868 HN GLY 4 122 -5.720 -5.559 16.355 0.00 0.00 4AKE -ATOM 1869 CA GLY 4 122 -7.763 -6.094 16.538 0.00 0.00 4AKE -ATOM 1870 HA1 GLY 4 122 -7.620 -5.854 17.577 0.00 0.00 4AKE -ATOM 1871 HA2 GLY 4 122 -8.231 -7.057 16.395 0.00 0.00 4AKE -ATOM 1872 C GLY 4 122 -8.703 -5.059 15.985 0.00 0.00 4AKE -ATOM 1873 O GLY 4 122 -9.863 -4.993 16.396 0.00 0.00 4AKE -ATOM 1874 N ARG 4 123 -8.236 -4.240 15.029 0.00 0.00 4AKE -ATOM 1875 HN ARG 4 123 -7.298 -4.352 14.694 0.00 0.00 4AKE -ATOM 1876 CA ARG 4 123 -8.976 -3.141 14.449 0.00 0.00 4AKE -ATOM 1877 HA ARG 4 123 -9.418 -2.583 15.262 0.00 0.00 4AKE -ATOM 1878 CB ARG 4 123 -8.014 -2.196 13.688 0.00 0.00 4AKE -ATOM 1879 HB1 ARG 4 123 -7.459 -2.773 12.914 0.00 0.00 4AKE -ATOM 1880 HB2 ARG 4 123 -7.266 -1.828 14.426 0.00 0.00 4AKE -ATOM 1881 CG ARG 4 123 -8.707 -1.001 13.012 0.00 0.00 4AKE -ATOM 1882 HG1 ARG 4 123 -9.517 -0.658 13.699 0.00 0.00 4AKE -ATOM 1883 HG2 ARG 4 123 -9.190 -1.323 12.063 0.00 0.00 4AKE -ATOM 1884 CD ARG 4 123 -7.799 0.200 12.762 0.00 0.00 4AKE -ATOM 1885 HD1 ARG 4 123 -7.280 0.466 13.713 0.00 0.00 4AKE -ATOM 1886 HD2 ARG 4 123 -8.407 1.061 12.405 0.00 0.00 4AKE -ATOM 1887 NE ARG 4 123 -6.800 -0.132 11.705 0.00 0.00 4AKE -ATOM 1888 HE ARG 4 123 -6.821 -1.022 11.192 0.00 0.00 4AKE -ATOM 1889 CZ ARG 4 123 -5.766 0.648 11.400 0.00 0.00 4AKE -ATOM 1890 NH1 ARG 4 123 -5.615 1.837 11.970 0.00 0.00 4AKE -ATOM 1891 HH11 ARG 4 123 -6.306 2.066 12.643 0.00 0.00 4AKE -ATOM 1892 HH12 ARG 4 123 -4.751 2.291 11.875 0.00 0.00 4AKE -ATOM 1893 NH2 ARG 4 123 -4.883 0.242 10.504 0.00 0.00 4AKE -ATOM 1894 HH21 ARG 4 123 -4.059 0.707 10.276 0.00 0.00 4AKE -ATOM 1895 HH22 ARG 4 123 -5.053 -0.683 10.074 0.00 0.00 4AKE -ATOM 1896 C ARG 4 123 -10.113 -3.571 13.534 0.00 0.00 4AKE -ATOM 1897 O ARG 4 123 -9.985 -4.453 12.681 0.00 0.00 4AKE -ATOM 1898 N ARG 4 124 -11.293 -2.962 13.703 0.00 0.00 4AKE -ATOM 1899 HN ARG 4 124 -11.403 -2.264 14.420 0.00 0.00 4AKE -ATOM 1900 CA ARG 4 124 -12.425 -3.167 12.829 0.00 0.00 4AKE -ATOM 1901 HA ARG 4 124 -12.121 -3.689 11.932 0.00 0.00 4AKE -ATOM 1902 CB ARG 4 124 -13.556 -3.947 13.545 0.00 0.00 4AKE -ATOM 1903 HB1 ARG 4 124 -14.423 -4.056 12.858 0.00 0.00 4AKE -ATOM 1904 HB2 ARG 4 124 -13.895 -3.354 14.426 0.00 0.00 4AKE -ATOM 1905 CG ARG 4 124 -13.125 -5.348 14.032 0.00 0.00 4AKE -ATOM 1906 HG1 ARG 4 124 -13.962 -5.795 14.615 0.00 0.00 4AKE -ATOM 1907 HG2 ARG 4 124 -12.261 -5.232 14.725 0.00 0.00 4AKE -ATOM 1908 CD ARG 4 124 -12.740 -6.309 12.901 0.00 0.00 4AKE -ATOM 1909 HD1 ARG 4 124 -11.973 -5.873 12.225 0.00 0.00 4AKE -ATOM 1910 HD2 ARG 4 124 -13.639 -6.547 12.284 0.00 0.00 4AKE -ATOM 1911 NE ARG 4 124 -12.228 -7.573 13.536 0.00 0.00 4AKE -ATOM 1912 HE ARG 4 124 -12.897 -8.263 13.795 0.00 0.00 4AKE -ATOM 1913 CZ ARG 4 124 -10.938 -7.878 13.737 0.00 0.00 4AKE -ATOM 1914 NH1 ARG 4 124 -9.932 -7.069 13.434 0.00 0.00 4AKE -ATOM 1915 HH11 ARG 4 124 -10.103 -6.138 13.091 0.00 0.00 4AKE -ATOM 1916 HH12 ARG 4 124 -8.978 -7.320 13.617 0.00 0.00 4AKE -ATOM 1917 NH2 ARG 4 124 -10.634 -9.063 14.258 0.00 0.00 4AKE -ATOM 1918 HH21 ARG 4 124 -9.673 -9.308 14.291 0.00 0.00 4AKE -ATOM 1919 HH22 ARG 4 124 -11.356 -9.726 14.411 0.00 0.00 4AKE -ATOM 1920 C ARG 4 124 -12.904 -1.810 12.376 0.00 0.00 4AKE -ATOM 1921 O ARG 4 124 -12.861 -0.846 13.137 0.00 0.00 4AKE -ATOM 1922 N VAL 4 125 -13.323 -1.695 11.106 0.00 0.00 4AKE -ATOM 1923 HN VAL 4 125 -13.358 -2.492 10.496 0.00 0.00 4AKE -ATOM 1924 CA VAL 4 125 -13.754 -0.435 10.531 0.00 0.00 4AKE -ATOM 1925 HA VAL 4 125 -13.739 0.333 11.290 0.00 0.00 4AKE -ATOM 1926 CB VAL 4 125 -12.873 0.062 9.377 0.00 0.00 4AKE -ATOM 1927 HB VAL 4 125 -13.320 1.004 8.971 0.00 0.00 4AKE -ATOM 1928 CG1 VAL 4 125 -11.479 0.416 9.927 0.00 0.00 4AKE -ATOM 1929 HG11 VAL 4 125 -10.957 -0.498 10.282 0.00 0.00 4AKE -ATOM 1930 HG12 VAL 4 125 -11.577 1.125 10.779 0.00 0.00 4AKE -ATOM 1931 HG13 VAL 4 125 -10.872 0.901 9.137 0.00 0.00 4AKE -ATOM 1932 CG2 VAL 4 125 -12.765 -0.969 8.234 0.00 0.00 4AKE -ATOM 1933 HG21 VAL 4 125 -13.764 -1.225 7.823 0.00 0.00 4AKE -ATOM 1934 HG22 VAL 4 125 -12.292 -1.907 8.594 0.00 0.00 4AKE -ATOM 1935 HG23 VAL 4 125 -12.153 -0.562 7.406 0.00 0.00 4AKE -ATOM 1936 C VAL 4 125 -15.185 -0.515 10.045 0.00 0.00 4AKE -ATOM 1937 O VAL 4 125 -15.619 -1.475 9.409 0.00 0.00 4AKE -ATOM 1938 N HSD 4 126 -15.948 0.562 10.284 0.00 0.00 4AKE -ATOM 1939 HN HSD 4 126 -15.618 1.292 10.897 0.00 0.00 4AKE -ATOM 1940 CA HSD 4 126 -17.159 0.836 9.547 0.00 0.00 4AKE -ATOM 1941 HA HSD 4 126 -17.660 -0.093 9.309 0.00 0.00 4AKE -ATOM 1942 CB HSD 4 126 -18.141 1.721 10.330 0.00 0.00 4AKE -ATOM 1943 HB1 HSD 4 126 -17.693 2.719 10.510 0.00 0.00 4AKE -ATOM 1944 HB2 HSD 4 126 -18.356 1.264 11.320 0.00 0.00 4AKE -ATOM 1945 ND1 HSD 4 126 -19.981 3.071 9.217 0.00 0.00 4AKE -ATOM 1946 HD1 HSD 4 126 -19.556 3.970 9.365 0.00 0.00 4AKE -ATOM 1947 CG HSD 4 126 -19.440 1.867 9.604 0.00 0.00 4AKE -ATOM 1948 CE1 HSD 4 126 -21.123 2.797 8.553 0.00 0.00 4AKE -ATOM 1949 HE1 HSD 4 126 -21.808 3.544 8.135 0.00 0.00 4AKE -ATOM 1950 NE2 HSD 4 126 -21.329 1.510 8.472 0.00 0.00 4AKE -ATOM 1951 CD2 HSD 4 126 -20.286 0.912 9.143 0.00 0.00 4AKE -ATOM 1952 HD2 HSD 4 126 -20.238 -0.167 9.202 0.00 0.00 4AKE -ATOM 1953 C HSD 4 126 -16.768 1.528 8.251 0.00 0.00 4AKE -ATOM 1954 O HSD 4 126 -16.617 2.743 8.161 0.00 0.00 4AKE -ATOM 1955 N ALA 4 127 -16.535 0.731 7.196 0.00 0.00 4AKE -ATOM 1956 HN ALA 4 127 -16.674 -0.248 7.308 0.00 0.00 4AKE -ATOM 1957 CA ALA 4 127 -16.014 1.196 5.926 0.00 0.00 4AKE -ATOM 1958 HA ALA 4 127 -15.042 1.620 6.144 0.00 0.00 4AKE -ATOM 1959 CB ALA 4 127 -15.809 -0.012 4.987 0.00 0.00 4AKE -ATOM 1960 HB1 ALA 4 127 -16.787 -0.482 4.747 0.00 0.00 4AKE -ATOM 1961 HB2 ALA 4 127 -15.171 -0.774 5.482 0.00 0.00 4AKE -ATOM 1962 HB3 ALA 4 127 -15.323 0.307 4.043 0.00 0.00 4AKE -ATOM 1963 C ALA 4 127 -16.771 2.308 5.176 0.00 0.00 4AKE -ATOM 1964 O ALA 4 127 -16.097 3.002 4.406 0.00 0.00 4AKE -ATOM 1965 N PRO 4 128 -18.082 2.534 5.302 0.00 0.00 4AKE -ATOM 1966 CD PRO 4 128 -19.064 1.484 5.611 0.00 0.00 4AKE -ATOM 1967 HD1 PRO 4 128 -19.293 1.517 6.700 0.00 0.00 4AKE -ATOM 1968 HD2 PRO 4 128 -18.717 0.466 5.332 0.00 0.00 4AKE -ATOM 1969 CA PRO 4 128 -18.733 3.714 4.732 0.00 0.00 4AKE -ATOM 1970 HA PRO 4 128 -18.425 3.814 3.702 0.00 0.00 4AKE -ATOM 1971 CB PRO 4 128 -20.232 3.399 4.876 0.00 0.00 4AKE -ATOM 1972 HB1 PRO 4 128 -20.848 3.886 4.093 0.00 0.00 4AKE -ATOM 1973 HB2 PRO 4 128 -20.613 3.709 5.877 0.00 0.00 4AKE -ATOM 1974 CG PRO 4 128 -20.302 1.875 4.819 0.00 0.00 4AKE -ATOM 1975 HG1 PRO 4 128 -21.236 1.475 5.278 0.00 0.00 4AKE -ATOM 1976 HG2 PRO 4 128 -20.225 1.520 3.770 0.00 0.00 4AKE -ATOM 1977 C PRO 4 128 -18.421 5.032 5.417 0.00 0.00 4AKE -ATOM 1978 O PRO 4 128 -18.561 6.067 4.773 0.00 0.00 4AKE -ATOM 1979 N SER 4 129 -18.043 5.049 6.711 0.00 0.00 4AKE -ATOM 1980 HN SER 4 129 -17.956 4.196 7.225 0.00 0.00 4AKE -ATOM 1981 CA SER 4 129 -17.838 6.305 7.435 0.00 0.00 4AKE -ATOM 1982 HA SER 4 129 -18.005 7.146 6.776 0.00 0.00 4AKE -ATOM 1983 CB SER 4 129 -18.798 6.471 8.646 0.00 0.00 4AKE -ATOM 1984 HB1 SER 4 129 -19.842 6.382 8.267 0.00 0.00 4AKE -ATOM 1985 HB2 SER 4 129 -18.669 7.492 9.075 0.00 0.00 4AKE -ATOM 1986 OG SER 4 129 -18.571 5.486 9.662 0.00 0.00 4AKE -ATOM 1987 HG1 SER 4 129 -19.115 5.712 10.430 0.00 0.00 4AKE -ATOM 1988 C SER 4 129 -16.432 6.488 7.950 0.00 0.00 4AKE -ATOM 1989 O SER 4 129 -16.066 7.582 8.364 0.00 0.00 4AKE -ATOM 1990 N GLY 4 130 -15.628 5.410 7.984 0.00 0.00 4AKE -ATOM 1991 HN GLY 4 130 -15.984 4.526 7.684 0.00 0.00 4AKE -ATOM 1992 CA GLY 4 130 -14.277 5.435 8.530 0.00 0.00 4AKE -ATOM 1993 HA1 GLY 4 130 -13.833 6.412 8.385 0.00 0.00 4AKE -ATOM 1994 HA2 GLY 4 130 -13.715 4.657 8.039 0.00 0.00 4AKE -ATOM 1995 C GLY 4 130 -14.226 5.129 10.002 0.00 0.00 4AKE -ATOM 1996 O GLY 4 130 -13.144 5.018 10.569 0.00 0.00 4AKE -ATOM 1997 N ARG 4 131 -15.393 4.947 10.668 0.00 0.00 4AKE -ATOM 1998 HN ARG 4 131 -16.252 5.014 10.168 0.00 0.00 4AKE -ATOM 1999 CA ARG 4 131 -15.440 4.709 12.105 0.00 0.00 4AKE -ATOM 2000 HA ARG 4 131 -14.932 5.543 12.558 0.00 0.00 4AKE -ATOM 2001 CB ARG 4 131 -16.867 4.636 12.705 0.00 0.00 4AKE -ATOM 2002 HB1 ARG 4 131 -16.854 4.032 13.646 0.00 0.00 4AKE -ATOM 2003 HB2 ARG 4 131 -17.537 4.106 11.999 0.00 0.00 4AKE -ATOM 2004 CG ARG 4 131 -17.461 6.002 13.092 0.00 0.00 4AKE -ATOM 2005 HG1 ARG 4 131 -17.572 6.633 12.186 0.00 0.00 4AKE -ATOM 2006 HG2 ARG 4 131 -16.734 6.508 13.768 0.00 0.00 4AKE -ATOM 2007 CD ARG 4 131 -18.787 5.867 13.850 0.00 0.00 4AKE -ATOM 2008 HD1 ARG 4 131 -19.148 6.840 14.248 0.00 0.00 4AKE -ATOM 2009 HD2 ARG 4 131 -18.663 5.166 14.711 0.00 0.00 4AKE -ATOM 2010 NE ARG 4 131 -19.781 5.269 12.905 0.00 0.00 4AKE -ATOM 2011 HE ARG 4 131 -19.918 4.249 12.932 0.00 0.00 4AKE -ATOM 2012 CZ ARG 4 131 -20.570 5.935 12.059 0.00 0.00 4AKE -ATOM 2013 NH1 ARG 4 131 -20.512 7.255 11.941 0.00 0.00 4AKE -ATOM 2014 HH11 ARG 4 131 -19.935 7.728 12.593 0.00 0.00 4AKE -ATOM 2015 HH12 ARG 4 131 -21.185 7.714 11.381 0.00 0.00 4AKE -ATOM 2016 NH2 ARG 4 131 -21.395 5.240 11.289 0.00 0.00 4AKE -ATOM 2017 HH21 ARG 4 131 -21.572 4.287 11.644 0.00 0.00 4AKE -ATOM 2018 HH22 ARG 4 131 -22.137 5.660 10.795 0.00 0.00 4AKE -ATOM 2019 C ARG 4 131 -14.690 3.470 12.548 0.00 0.00 4AKE -ATOM 2020 O ARG 4 131 -14.848 2.379 11.997 0.00 0.00 4AKE -ATOM 2021 N VAL 4 132 -13.828 3.630 13.556 0.00 0.00 4AKE -ATOM 2022 HN VAL 4 132 -13.717 4.529 13.982 0.00 0.00 4AKE -ATOM 2023 CA VAL 4 132 -12.863 2.622 13.926 0.00 0.00 4AKE -ATOM 2024 HA VAL 4 132 -12.984 1.761 13.284 0.00 0.00 4AKE -ATOM 2025 CB VAL 4 132 -11.457 3.151 13.678 0.00 0.00 4AKE -ATOM 2026 HB VAL 4 132 -11.403 3.426 12.594 0.00 0.00 4AKE -ATOM 2027 CG1 VAL 4 132 -11.166 4.427 14.487 0.00 0.00 4AKE -ATOM 2028 HG11 VAL 4 132 -11.330 4.259 15.570 0.00 0.00 4AKE -ATOM 2029 HG12 VAL 4 132 -11.823 5.259 14.160 0.00 0.00 4AKE -ATOM 2030 HG13 VAL 4 132 -10.118 4.753 14.336 0.00 0.00 4AKE -ATOM 2031 CG2 VAL 4 132 -10.421 2.056 13.955 0.00 0.00 4AKE -ATOM 2032 HG21 VAL 4 132 -10.659 1.162 13.340 0.00 0.00 4AKE -ATOM 2033 HG22 VAL 4 132 -10.421 1.764 15.027 0.00 0.00 4AKE -ATOM 2034 HG23 VAL 4 132 -9.413 2.438 13.699 0.00 0.00 4AKE -ATOM 2035 C VAL 4 132 -13.061 2.097 15.340 0.00 0.00 4AKE -ATOM 2036 O VAL 4 132 -13.219 2.838 16.305 0.00 0.00 4AKE -ATOM 2037 N TYR 4 133 -13.049 0.757 15.475 0.00 0.00 4AKE -ATOM 2038 HN TYR 4 133 -12.928 0.188 14.661 0.00 0.00 4AKE -ATOM 2039 CA TYR 4 133 -13.256 0.052 16.722 0.00 0.00 4AKE -ATOM 2040 HA TYR 4 133 -13.256 0.745 17.556 0.00 0.00 4AKE -ATOM 2041 CB TYR 4 133 -14.570 -0.775 16.699 0.00 0.00 4AKE -ATOM 2042 HB1 TYR 4 133 -14.736 -1.268 17.681 0.00 0.00 4AKE -ATOM 2043 HB2 TYR 4 133 -14.532 -1.548 15.904 0.00 0.00 4AKE -ATOM 2044 CG TYR 4 133 -15.761 0.098 16.422 0.00 0.00 4AKE -ATOM 2045 CD1 TYR 4 133 -16.151 0.371 15.099 0.00 0.00 4AKE -ATOM 2046 HD1 TYR 4 133 -15.580 -0.034 14.277 0.00 0.00 4AKE -ATOM 2047 CE1 TYR 4 133 -17.261 1.183 14.835 0.00 0.00 4AKE -ATOM 2048 HE1 TYR 4 133 -17.547 1.393 13.815 0.00 0.00 4AKE -ATOM 2049 CZ TYR 4 133 -18.005 1.713 15.893 0.00 0.00 4AKE -ATOM 2050 OH TYR 4 133 -19.118 2.531 15.618 0.00 0.00 4AKE -ATOM 2051 HH TYR 4 133 -19.298 2.471 14.652 0.00 0.00 4AKE -ATOM 2052 CD2 TYR 4 133 -16.515 0.636 17.478 0.00 0.00 4AKE -ATOM 2053 HD2 TYR 4 133 -16.237 0.429 18.502 0.00 0.00 4AKE -ATOM 2054 CE2 TYR 4 133 -17.640 1.434 17.215 0.00 0.00 4AKE -ATOM 2055 HE2 TYR 4 133 -18.229 1.826 18.032 0.00 0.00 4AKE -ATOM 2056 C TYR 4 133 -12.115 -0.932 16.923 0.00 0.00 4AKE -ATOM 2057 O TYR 4 133 -11.322 -1.206 16.023 0.00 0.00 4AKE -ATOM 2058 N HSD 4 134 -12.017 -1.531 18.122 0.00 0.00 4AKE -ATOM 2059 HN HSD 4 134 -12.656 -1.266 18.856 0.00 0.00 4AKE -ATOM 2060 CA HSD 4 134 -11.031 -2.553 18.415 0.00 0.00 4AKE -ATOM 2061 HA HSD 4 134 -10.670 -2.996 17.500 0.00 0.00 4AKE -ATOM 2062 CB HSD 4 134 -9.855 -1.957 19.220 0.00 0.00 4AKE -ATOM 2063 HB1 HSD 4 134 -10.176 -1.633 20.229 0.00 0.00 4AKE -ATOM 2064 HB2 HSD 4 134 -9.516 -1.040 18.688 0.00 0.00 4AKE -ATOM 2065 ND1 HSD 4 134 -8.525 -3.977 20.135 0.00 0.00 4AKE -ATOM 2066 HD1 HSD 4 134 -9.131 -4.275 20.866 0.00 0.00 4AKE -ATOM 2067 CG HSD 4 134 -8.675 -2.873 19.319 0.00 0.00 4AKE -ATOM 2068 CE1 HSD 4 134 -7.316 -4.512 19.861 0.00 0.00 4AKE -ATOM 2069 HE1 HSD 4 134 -6.885 -5.380 20.361 0.00 0.00 4AKE -ATOM 2070 NE2 HSD 4 134 -6.702 -3.838 18.929 0.00 0.00 4AKE -ATOM 2071 CD2 HSD 4 134 -7.541 -2.803 18.587 0.00 0.00 4AKE -ATOM 2072 HD2 HSD 4 134 -7.272 -2.064 17.846 0.00 0.00 4AKE -ATOM 2073 C HSD 4 134 -11.637 -3.641 19.269 0.00 0.00 4AKE -ATOM 2074 O HSD 4 134 -12.009 -3.364 20.400 0.00 0.00 4AKE -ATOM 2075 N VAL 4 135 -11.689 -4.914 18.803 0.00 0.00 4AKE -ATOM 2076 HN VAL 4 135 -11.300 -5.124 17.905 0.00 0.00 4AKE -ATOM 2077 CA VAL 4 135 -12.398 -6.018 19.480 0.00 0.00 4AKE -ATOM 2078 HA VAL 4 135 -13.451 -5.773 19.447 0.00 0.00 4AKE -ATOM 2079 CB VAL 4 135 -12.232 -7.371 18.773 0.00 0.00 4AKE -ATOM 2080 HB VAL 4 135 -12.782 -8.150 19.363 0.00 0.00 4AKE -ATOM 2081 CG1 VAL 4 135 -12.893 -7.324 17.382 0.00 0.00 4AKE -ATOM 2082 HG11 VAL 4 135 -12.387 -6.598 16.715 0.00 0.00 4AKE -ATOM 2083 HG12 VAL 4 135 -13.967 -7.050 17.477 0.00 0.00 4AKE -ATOM 2084 HG13 VAL 4 135 -12.847 -8.332 16.915 0.00 0.00 4AKE -ATOM 2085 CG2 VAL 4 135 -10.754 -7.800 18.661 0.00 0.00 4AKE -ATOM 2086 HG21 VAL 4 135 -10.290 -7.897 19.663 0.00 0.00 4AKE -ATOM 2087 HG22 VAL 4 135 -10.175 -7.077 18.053 0.00 0.00 4AKE -ATOM 2088 HG23 VAL 4 135 -10.698 -8.795 18.168 0.00 0.00 4AKE -ATOM 2089 C VAL 4 135 -12.091 -6.213 20.967 0.00 0.00 4AKE -ATOM 2090 O VAL 4 135 -12.928 -6.659 21.740 0.00 0.00 4AKE -ATOM 2091 N LYS 4 136 -10.866 -5.875 21.403 0.00 0.00 4AKE -ATOM 2092 HN LYS 4 136 -10.228 -5.586 20.706 0.00 0.00 4AKE -ATOM 2093 CA LYS 4 136 -10.446 -5.957 22.794 0.00 0.00 4AKE -ATOM 2094 HA LYS 4 136 -11.140 -6.579 23.347 0.00 0.00 4AKE -ATOM 2095 CB LYS 4 136 -9.035 -6.609 22.863 0.00 0.00 4AKE -ATOM 2096 HB1 LYS 4 136 -8.640 -6.514 23.902 0.00 0.00 4AKE -ATOM 2097 HB2 LYS 4 136 -8.354 -6.048 22.191 0.00 0.00 4AKE -ATOM 2098 CG LYS 4 136 -9.027 -8.108 22.496 0.00 0.00 4AKE -ATOM 2099 HG1 LYS 4 136 -9.970 -8.343 21.945 0.00 0.00 4AKE -ATOM 2100 HG2 LYS 4 136 -9.078 -8.706 23.436 0.00 0.00 4AKE -ATOM 2101 CD LYS 4 136 -7.828 -8.560 21.623 0.00 0.00 4AKE -ATOM 2102 HD1 LYS 4 136 -7.886 -7.996 20.666 0.00 0.00 4AKE -ATOM 2103 HD2 LYS 4 136 -7.990 -9.639 21.389 0.00 0.00 4AKE -ATOM 2104 CE LYS 4 136 -6.428 -8.387 22.259 0.00 0.00 4AKE -ATOM 2105 HE1 LYS 4 136 -6.340 -9.063 23.138 0.00 0.00 4AKE -ATOM 2106 HE2 LYS 4 136 -6.294 -7.340 22.603 0.00 0.00 4AKE -ATOM 2107 NZ LYS 4 136 -5.314 -8.702 21.311 0.00 0.00 4AKE -ATOM 2108 HZ1 LYS 4 136 -5.310 -8.069 20.487 0.00 0.00 4AKE -ATOM 2109 HZ2 LYS 4 136 -5.369 -9.680 20.969 0.00 0.00 4AKE -ATOM 2110 HZ3 LYS 4 136 -4.380 -8.593 21.764 0.00 0.00 4AKE -ATOM 2111 C LYS 4 136 -10.422 -4.621 23.551 0.00 0.00 4AKE -ATOM 2112 O LYS 4 136 -10.723 -4.584 24.736 0.00 0.00 4AKE -ATOM 2113 N PHE 4 137 -10.005 -3.492 22.932 0.00 0.00 4AKE -ATOM 2114 HN PHE 4 137 -9.884 -3.440 21.955 0.00 0.00 4AKE -ATOM 2115 CA PHE 4 137 -9.634 -2.288 23.680 0.00 0.00 4AKE -ATOM 2116 HA PHE 4 137 -9.593 -2.499 24.741 0.00 0.00 4AKE -ATOM 2117 CB PHE 4 137 -8.252 -1.730 23.228 0.00 0.00 4AKE -ATOM 2118 HB1 PHE 4 137 -7.959 -0.889 23.896 0.00 0.00 4AKE -ATOM 2119 HB2 PHE 4 137 -8.321 -1.342 22.188 0.00 0.00 4AKE -ATOM 2120 CG PHE 4 137 -7.125 -2.736 23.276 0.00 0.00 4AKE -ATOM 2121 CD1 PHE 4 137 -7.060 -3.774 24.227 0.00 0.00 4AKE -ATOM 2122 HD1 PHE 4 137 -7.831 -3.885 24.975 0.00 0.00 4AKE -ATOM 2123 CE1 PHE 4 137 -5.985 -4.674 24.231 0.00 0.00 4AKE -ATOM 2124 HE1 PHE 4 137 -5.944 -5.458 24.974 0.00 0.00 4AKE -ATOM 2125 CZ PHE 4 137 -4.950 -4.533 23.299 0.00 0.00 4AKE -ATOM 2126 HZ PHE 4 137 -4.102 -5.204 23.319 0.00 0.00 4AKE -ATOM 2127 CD2 PHE 4 137 -6.069 -2.601 22.358 0.00 0.00 4AKE -ATOM 2128 HD2 PHE 4 137 -6.087 -1.796 21.638 0.00 0.00 4AKE -ATOM 2129 CE2 PHE 4 137 -4.989 -3.492 22.364 0.00 0.00 4AKE -ATOM 2130 HE2 PHE 4 137 -4.182 -3.371 21.654 0.00 0.00 4AKE -ATOM 2131 C PHE 4 137 -10.643 -1.162 23.529 0.00 0.00 4AKE -ATOM 2132 O PHE 4 137 -10.716 -0.253 24.349 0.00 0.00 4AKE -ATOM 2133 N ASN 4 138 -11.445 -1.184 22.456 0.00 0.00 4AKE -ATOM 2134 HN ASN 4 138 -11.462 -1.968 21.838 0.00 0.00 4AKE -ATOM 2135 CA ASN 4 138 -12.482 -0.198 22.240 0.00 0.00 4AKE -ATOM 2136 HA ASN 4 138 -12.900 0.099 23.193 0.00 0.00 4AKE -ATOM 2137 CB ASN 4 138 -11.892 1.026 21.474 0.00 0.00 4AKE -ATOM 2138 HB1 ASN 4 138 -11.604 0.741 20.441 0.00 0.00 4AKE -ATOM 2139 HB2 ASN 4 138 -10.973 1.361 21.998 0.00 0.00 4AKE -ATOM 2140 CG ASN 4 138 -12.792 2.262 21.369 0.00 0.00 4AKE -ATOM 2141 OD1 ASN 4 138 -12.520 3.145 20.572 0.00 0.00 4AKE -ATOM 2142 ND2 ASN 4 138 -13.849 2.361 22.211 0.00 0.00 4AKE -ATOM 2143 HD21 ASN 4 138 -14.470 3.122 22.038 0.00 0.00 4AKE -ATOM 2144 HD22 ASN 4 138 -14.059 1.641 22.855 0.00 0.00 4AKE -ATOM 2145 C ASN 4 138 -13.565 -0.908 21.441 0.00 0.00 4AKE -ATOM 2146 O ASN 4 138 -13.643 -0.699 20.227 0.00 0.00 4AKE -ATOM 2147 N PRO 4 139 -14.354 -1.814 22.016 0.00 0.00 4AKE -ATOM 2148 CD PRO 4 139 -14.289 -2.293 23.400 0.00 0.00 4AKE -ATOM 2149 HD1 PRO 4 139 -15.142 -1.846 23.959 0.00 0.00 4AKE -ATOM 2150 HD2 PRO 4 139 -13.338 -2.072 23.925 0.00 0.00 4AKE -ATOM 2151 CA PRO 4 139 -15.236 -2.648 21.212 0.00 0.00 4AKE -ATOM 2152 HA PRO 4 139 -14.701 -2.964 20.330 0.00 0.00 4AKE -ATOM 2153 CB PRO 4 139 -15.584 -3.827 22.151 0.00 0.00 4AKE -ATOM 2154 HB1 PRO 4 139 -15.597 -4.795 21.611 0.00 0.00 4AKE -ATOM 2155 HB2 PRO 4 139 -16.578 -3.672 22.630 0.00 0.00 4AKE -ATOM 2156 CG PRO 4 139 -14.500 -3.790 23.231 0.00 0.00 4AKE -ATOM 2157 HG1 PRO 4 139 -14.806 -4.300 24.166 0.00 0.00 4AKE -ATOM 2158 HG2 PRO 4 139 -13.568 -4.256 22.842 0.00 0.00 4AKE -ATOM 2159 C PRO 4 139 -16.470 -1.861 20.804 0.00 0.00 4AKE -ATOM 2160 O PRO 4 139 -16.725 -0.835 21.436 0.00 0.00 4AKE -ATOM 2161 N PRO 4 140 -17.229 -2.272 19.803 0.00 0.00 4AKE -ATOM 2162 CD PRO 4 140 -16.881 -3.345 18.869 0.00 0.00 4AKE -ATOM 2163 HD1 PRO 4 140 -16.508 -4.249 19.397 0.00 0.00 4AKE -ATOM 2164 HD2 PRO 4 140 -16.118 -2.955 18.162 0.00 0.00 4AKE -ATOM 2165 CA PRO 4 140 -18.565 -1.742 19.576 0.00 0.00 4AKE -ATOM 2166 HA PRO 4 140 -18.562 -0.660 19.616 0.00 0.00 4AKE -ATOM 2167 CB PRO 4 140 -18.906 -2.300 18.187 0.00 0.00 4AKE -ATOM 2168 HB1 PRO 4 140 -18.496 -1.617 17.411 0.00 0.00 4AKE -ATOM 2169 HB2 PRO 4 140 -19.998 -2.398 18.011 0.00 0.00 4AKE -ATOM 2170 CG PRO 4 140 -18.180 -3.645 18.131 0.00 0.00 4AKE -ATOM 2171 HG1 PRO 4 140 -18.770 -4.395 18.705 0.00 0.00 4AKE -ATOM 2172 HG2 PRO 4 140 -18.032 -4.000 17.093 0.00 0.00 4AKE -ATOM 2173 C PRO 4 140 -19.551 -2.239 20.622 0.00 0.00 4AKE -ATOM 2174 O PRO 4 140 -19.252 -3.137 21.408 0.00 0.00 4AKE -ATOM 2175 N LYS 4 141 -20.754 -1.656 20.633 0.00 0.00 4AKE -ATOM 2176 HN LYS 4 141 -20.907 -0.881 19.989 0.00 0.00 4AKE -ATOM 2177 CA LYS 4 141 -21.825 -1.935 21.568 0.00 0.00 4AKE -ATOM 2178 HA LYS 4 141 -21.436 -1.868 22.574 0.00 0.00 4AKE -ATOM 2179 CB LYS 4 141 -22.887 -0.857 21.294 0.00 0.00 4AKE -ATOM 2180 HB1 LYS 4 141 -23.314 -0.999 20.275 0.00 0.00 4AKE -ATOM 2181 HB2 LYS 4 141 -22.295 0.082 21.241 0.00 0.00 4AKE -ATOM 2182 CG LYS 4 141 -24.013 -0.710 22.325 0.00 0.00 4AKE -ATOM 2183 HG1 LYS 4 141 -23.572 -0.670 23.346 0.00 0.00 4AKE -ATOM 2184 HG2 LYS 4 141 -24.667 -1.611 22.274 0.00 0.00 4AKE -ATOM 2185 CD LYS 4 141 -24.842 0.560 22.052 0.00 0.00 4AKE -ATOM 2186 HD1 LYS 4 141 -25.717 0.574 22.738 0.00 0.00 4AKE -ATOM 2187 HD2 LYS 4 141 -25.217 0.484 21.004 0.00 0.00 4AKE -ATOM 2188 CE LYS 4 141 -24.021 1.847 22.224 0.00 0.00 4AKE -ATOM 2189 HE1 LYS 4 141 -23.075 1.791 21.663 0.00 0.00 4AKE -ATOM 2190 HE2 LYS 4 141 -23.769 2.020 23.290 0.00 0.00 4AKE -ATOM 2191 NZ LYS 4 141 -24.737 3.019 21.686 0.00 0.00 4AKE -ATOM 2192 HZ1 LYS 4 141 -25.621 3.169 22.205 0.00 0.00 4AKE -ATOM 2193 HZ2 LYS 4 141 -24.923 2.851 20.674 0.00 0.00 4AKE -ATOM 2194 HZ3 LYS 4 141 -24.107 3.844 21.766 0.00 0.00 4AKE -ATOM 2195 C LYS 4 141 -22.459 -3.295 21.382 0.00 0.00 4AKE -ATOM 2196 O LYS 4 141 -22.860 -3.974 22.325 0.00 0.00 4AKE -ATOM 2197 N VAL 4 142 -22.579 -3.693 20.112 0.00 0.00 4AKE -ATOM 2198 HN VAL 4 142 -22.202 -3.106 19.398 0.00 0.00 4AKE -ATOM 2199 CA VAL 4 142 -23.037 -4.992 19.688 0.00 0.00 4AKE -ATOM 2200 HA VAL 4 142 -23.164 -5.649 20.537 0.00 0.00 4AKE -ATOM 2201 CB VAL 4 142 -24.330 -4.884 18.882 0.00 0.00 4AKE -ATOM 2202 HB VAL 4 142 -24.184 -4.130 18.072 0.00 0.00 4AKE -ATOM 2203 CG1 VAL 4 142 -24.719 -6.233 18.246 0.00 0.00 4AKE -ATOM 2204 HG11 VAL 4 142 -24.841 -7.013 19.026 0.00 0.00 4AKE -ATOM 2205 HG12 VAL 4 142 -23.949 -6.571 17.519 0.00 0.00 4AKE -ATOM 2206 HG13 VAL 4 142 -25.679 -6.125 17.698 0.00 0.00 4AKE -ATOM 2207 CG2 VAL 4 142 -25.453 -4.391 19.818 0.00 0.00 4AKE -ATOM 2208 HG21 VAL 4 142 -25.204 -3.397 20.246 0.00 0.00 4AKE -ATOM 2209 HG22 VAL 4 142 -25.594 -5.105 20.658 0.00 0.00 4AKE -ATOM 2210 HG23 VAL 4 142 -26.409 -4.301 19.262 0.00 0.00 4AKE -ATOM 2211 C VAL 4 142 -21.906 -5.528 18.839 0.00 0.00 4AKE -ATOM 2212 O VAL 4 142 -21.406 -4.827 17.961 0.00 0.00 4AKE -ATOM 2213 N GLU 4 143 -21.444 -6.771 19.086 0.00 0.00 4AKE -ATOM 2214 HN GLU 4 143 -21.830 -7.341 19.801 0.00 0.00 4AKE -ATOM 2215 CA GLU 4 143 -20.291 -7.326 18.400 0.00 0.00 4AKE -ATOM 2216 HA GLU 4 143 -19.453 -6.691 18.648 0.00 0.00 4AKE -ATOM 2217 CB GLU 4 143 -19.934 -8.748 18.887 0.00 0.00 4AKE -ATOM 2218 HB1 GLU 4 143 -20.790 -9.437 18.710 0.00 0.00 4AKE -ATOM 2219 HB2 GLU 4 143 -19.751 -8.723 19.985 0.00 0.00 4AKE -ATOM 2220 CG GLU 4 143 -18.672 -9.325 18.190 0.00 0.00 4AKE -ATOM 2221 HG1 GLU 4 143 -17.822 -8.625 18.303 0.00 0.00 4AKE -ATOM 2222 HG2 GLU 4 143 -18.864 -9.495 17.110 0.00 0.00 4AKE -ATOM 2223 CD GLU 4 143 -18.204 -10.666 18.742 0.00 0.00 4AKE -ATOM 2224 OE1 GLU 4 143 -18.939 -11.285 19.547 0.00 0.00 4AKE -ATOM 2225 OE2 GLU 4 143 -17.077 -11.059 18.337 0.00 0.00 4AKE -ATOM 2226 C GLU 4 143 -20.404 -7.340 16.880 0.00 0.00 4AKE -ATOM 2227 O GLU 4 143 -21.379 -7.801 16.288 0.00 0.00 4AKE -ATOM 2228 N GLY 4 144 -19.383 -6.766 16.211 0.00 0.00 4AKE -ATOM 2229 HN GLY 4 144 -18.641 -6.370 16.738 0.00 0.00 4AKE -ATOM 2230 CA GLY 4 144 -19.286 -6.767 14.760 0.00 0.00 4AKE -ATOM 2231 HA1 GLY 4 144 -19.611 -7.729 14.389 0.00 0.00 4AKE -ATOM 2232 HA2 GLY 4 144 -18.262 -6.551 14.502 0.00 0.00 4AKE -ATOM 2233 C GLY 4 144 -20.124 -5.730 14.071 0.00 0.00 4AKE -ATOM 2234 O GLY 4 144 -20.139 -5.684 12.849 0.00 0.00 4AKE -ATOM 2235 N LYS 4 145 -20.828 -4.859 14.814 0.00 0.00 4AKE -ATOM 2236 HN LYS 4 145 -20.806 -4.892 15.813 0.00 0.00 4AKE -ATOM 2237 CA LYS 4 145 -21.711 -3.863 14.236 0.00 0.00 4AKE -ATOM 2238 HA LYS 4 145 -21.723 -3.962 13.162 0.00 0.00 4AKE -ATOM 2239 CB LYS 4 145 -23.156 -4.033 14.770 0.00 0.00 4AKE -ATOM 2240 HB1 LYS 4 145 -23.836 -3.354 14.209 0.00 0.00 4AKE -ATOM 2241 HB2 LYS 4 145 -23.172 -3.729 15.842 0.00 0.00 4AKE -ATOM 2242 CG LYS 4 145 -23.697 -5.472 14.690 0.00 0.00 4AKE -ATOM 2243 HG1 LYS 4 145 -24.684 -5.505 15.201 0.00 0.00 4AKE -ATOM 2244 HG2 LYS 4 145 -23.014 -6.149 15.254 0.00 0.00 4AKE -ATOM 2245 CD LYS 4 145 -23.861 -6.006 13.259 0.00 0.00 4AKE -ATOM 2246 HD1 LYS 4 145 -22.903 -5.890 12.699 0.00 0.00 4AKE -ATOM 2247 HD2 LYS 4 145 -24.629 -5.387 12.743 0.00 0.00 4AKE -ATOM 2248 CE LYS 4 145 -24.241 -7.488 13.249 0.00 0.00 4AKE -ATOM 2249 HE1 LYS 4 145 -25.101 -7.679 13.926 0.00 0.00 4AKE -ATOM 2250 HE2 LYS 4 145 -23.373 -8.109 13.571 0.00 0.00 4AKE -ATOM 2251 NZ LYS 4 145 -24.612 -7.891 11.891 0.00 0.00 4AKE -ATOM 2252 HZ1 LYS 4 145 -23.703 -7.997 11.334 0.00 0.00 4AKE -ATOM 2253 HZ2 LYS 4 145 -25.148 -7.168 11.384 0.00 0.00 4AKE -ATOM 2254 HZ3 LYS 4 145 -25.066 -8.813 11.829 0.00 0.00 4AKE -ATOM 2255 C LYS 4 145 -21.230 -2.455 14.554 0.00 0.00 4AKE -ATOM 2256 O LYS 4 145 -20.573 -2.222 15.561 0.00 0.00 4AKE -ATOM 2257 N ASP 4 146 -21.544 -1.460 13.705 0.00 0.00 4AKE -ATOM 2258 HN ASP 4 146 -21.974 -1.676 12.824 0.00 0.00 4AKE -ATOM 2259 CA ASP 4 146 -21.293 -0.062 14.002 0.00 0.00 4AKE -ATOM 2260 HA ASP 4 146 -20.308 0.022 14.443 0.00 0.00 4AKE -ATOM 2261 CB ASP 4 146 -21.342 0.751 12.673 0.00 0.00 4AKE -ATOM 2262 HB1 ASP 4 146 -22.361 0.689 12.237 0.00 0.00 4AKE -ATOM 2263 HB2 ASP 4 146 -20.640 0.303 11.941 0.00 0.00 4AKE -ATOM 2264 CG ASP 4 146 -20.979 2.206 12.840 0.00 0.00 4AKE -ATOM 2265 OD1 ASP 4 146 -19.799 2.544 13.118 0.00 0.00 4AKE -ATOM 2266 OD2 ASP 4 146 -21.873 3.080 12.714 0.00 0.00 4AKE -ATOM 2267 C ASP 4 146 -22.309 0.457 15.029 0.00 0.00 4AKE -ATOM 2268 O ASP 4 146 -23.506 0.192 14.938 0.00 0.00 4AKE -ATOM 2269 N ASP 4 147 -21.865 1.235 16.035 0.00 0.00 4AKE -ATOM 2270 HN ASP 4 147 -20.885 1.378 16.173 0.00 0.00 4AKE -ATOM 2271 CA ASP 4 147 -22.723 1.795 17.069 0.00 0.00 4AKE -ATOM 2272 HA ASP 4 147 -23.268 0.985 17.538 0.00 0.00 4AKE -ATOM 2273 CB ASP 4 147 -21.862 2.585 18.089 0.00 0.00 4AKE -ATOM 2274 HB1 ASP 4 147 -22.454 3.392 18.574 0.00 0.00 4AKE -ATOM 2275 HB2 ASP 4 147 -20.986 3.045 17.593 0.00 0.00 4AKE -ATOM 2276 CG ASP 4 147 -21.385 1.707 19.219 0.00 0.00 4AKE -ATOM 2277 OD1 ASP 4 147 -21.146 0.495 19.015 0.00 0.00 4AKE -ATOM 2278 OD2 ASP 4 147 -21.353 2.251 20.355 0.00 0.00 4AKE -ATOM 2279 C ASP 4 147 -23.760 2.784 16.554 0.00 0.00 4AKE -ATOM 2280 O ASP 4 147 -24.815 2.984 17.161 0.00 0.00 4AKE -ATOM 2281 N VAL 4 148 -23.429 3.477 15.453 0.00 0.00 4AKE -ATOM 2282 HN VAL 4 148 -22.590 3.232 14.970 0.00 0.00 4AKE -ATOM 2283 CA VAL 4 148 -24.213 4.557 14.896 0.00 0.00 4AKE -ATOM 2284 HA VAL 4 148 -24.799 5.016 15.679 0.00 0.00 4AKE -ATOM 2285 CB VAL 4 148 -23.277 5.614 14.311 0.00 0.00 4AKE -ATOM 2286 HB VAL 4 148 -22.518 5.087 13.697 0.00 0.00 4AKE -ATOM 2287 CG1 VAL 4 148 -24.010 6.638 13.421 0.00 0.00 4AKE -ATOM 2288 HG11 VAL 4 148 -24.873 7.075 13.968 0.00 0.00 4AKE -ATOM 2289 HG12 VAL 4 148 -24.391 6.156 12.495 0.00 0.00 4AKE -ATOM 2290 HG13 VAL 4 148 -23.321 7.458 13.133 0.00 0.00 4AKE -ATOM 2291 CG2 VAL 4 148 -22.542 6.323 15.466 0.00 0.00 4AKE -ATOM 2292 HG21 VAL 4 148 -21.974 5.594 16.084 0.00 0.00 4AKE -ATOM 2293 HG22 VAL 4 148 -23.270 6.845 16.123 0.00 0.00 4AKE -ATOM 2294 HG23 VAL 4 148 -21.826 7.073 15.072 0.00 0.00 4AKE -ATOM 2295 C VAL 4 148 -25.216 4.038 13.879 0.00 0.00 4AKE -ATOM 2296 O VAL 4 148 -26.382 4.424 13.918 0.00 0.00 4AKE -ATOM 2297 N THR 4 149 -24.803 3.172 12.933 0.00 0.00 4AKE -ATOM 2298 HN THR 4 149 -23.837 2.899 12.847 0.00 0.00 4AKE -ATOM 2299 CA THR 4 149 -25.709 2.655 11.902 0.00 0.00 4AKE -ATOM 2300 HA THR 4 149 -26.574 3.297 11.827 0.00 0.00 4AKE -ATOM 2301 CB THR 4 149 -25.091 2.620 10.511 0.00 0.00 4AKE -ATOM 2302 HB THR 4 149 -25.816 2.205 9.769 0.00 0.00 4AKE -ATOM 2303 OG1 THR 4 149 -23.890 1.867 10.465 0.00 0.00 4AKE -ATOM 2304 HG1 THR 4 149 -23.715 1.756 9.505 0.00 0.00 4AKE -ATOM 2305 CG2 THR 4 149 -24.715 4.047 10.091 0.00 0.00 4AKE -ATOM 2306 HG21 THR 4 149 -23.958 4.459 10.784 0.00 0.00 4AKE -ATOM 2307 HG22 THR 4 149 -25.616 4.693 10.093 0.00 0.00 4AKE -ATOM 2308 HG23 THR 4 149 -24.297 4.020 9.060 0.00 0.00 4AKE -ATOM 2309 C THR 4 149 -26.267 1.275 12.190 0.00 0.00 4AKE -ATOM 2310 O THR 4 149 -27.360 0.933 11.743 0.00 0.00 4AKE -ATOM 2311 N GLY 4 150 -25.536 0.419 12.931 0.00 0.00 4AKE -ATOM 2312 HN GLY 4 150 -24.706 0.730 13.397 0.00 0.00 4AKE -ATOM 2313 CA GLY 4 150 -25.886 -0.989 13.110 0.00 0.00 4AKE -ATOM 2314 HA1 GLY 4 150 -26.961 -1.099 13.109 0.00 0.00 4AKE -ATOM 2315 HA2 GLY 4 150 -25.435 -1.315 14.035 0.00 0.00 4AKE -ATOM 2316 C GLY 4 150 -25.340 -1.881 12.022 0.00 0.00 4AKE -ATOM 2317 O GLY 4 150 -25.573 -3.090 12.025 0.00 0.00 4AKE -ATOM 2318 N GLU 4 151 -24.596 -1.307 11.060 0.00 0.00 4AKE -ATOM 2319 HN GLU 4 151 -24.436 -0.320 11.075 0.00 0.00 4AKE -ATOM 2320 CA GLU 4 151 -24.055 -2.013 9.914 0.00 0.00 4AKE -ATOM 2321 HA GLU 4 151 -24.815 -2.682 9.539 0.00 0.00 4AKE -ATOM 2322 CB GLU 4 151 -23.664 -1.028 8.790 0.00 0.00 4AKE -ATOM 2323 HB1 GLU 4 151 -23.081 -1.534 7.989 0.00 0.00 4AKE -ATOM 2324 HB2 GLU 4 151 -23.000 -0.254 9.235 0.00 0.00 4AKE -ATOM 2325 CG GLU 4 151 -24.866 -0.329 8.112 0.00 0.00 4AKE -ATOM 2326 HG1 GLU 4 151 -25.525 0.135 8.873 0.00 0.00 4AKE -ATOM 2327 HG2 GLU 4 151 -25.460 -1.053 7.522 0.00 0.00 4AKE -ATOM 2328 CD GLU 4 151 -24.398 0.773 7.163 0.00 0.00 4AKE -ATOM 2329 OE1 GLU 4 151 -23.869 0.439 6.074 0.00 0.00 4AKE -ATOM 2330 OE2 GLU 4 151 -24.573 1.966 7.533 0.00 0.00 4AKE -ATOM 2331 C GLU 4 151 -22.834 -2.854 10.251 0.00 0.00 4AKE -ATOM 2332 O GLU 4 151 -22.154 -2.654 11.255 0.00 0.00 4AKE -ATOM 2333 N GLU 4 152 -22.534 -3.847 9.399 0.00 0.00 4AKE -ATOM 2334 HN GLU 4 152 -23.066 -3.953 8.567 0.00 0.00 4AKE -ATOM 2335 CA GLU 4 152 -21.487 -4.828 9.611 0.00 0.00 4AKE -ATOM 2336 HA GLU 4 152 -21.619 -5.234 10.607 0.00 0.00 4AKE -ATOM 2337 CB GLU 4 152 -21.656 -5.971 8.576 0.00 0.00 4AKE -ATOM 2338 HB1 GLU 4 152 -21.104 -5.718 7.645 0.00 0.00 4AKE -ATOM 2339 HB2 GLU 4 152 -22.733 -6.031 8.292 0.00 0.00 4AKE -ATOM 2340 CG GLU 4 152 -21.228 -7.371 9.079 0.00 0.00 4AKE -ATOM 2341 HG1 GLU 4 152 -20.269 -7.322 9.634 0.00 0.00 4AKE -ATOM 2342 HG2 GLU 4 152 -21.115 -8.065 8.221 0.00 0.00 4AKE -ATOM 2343 CD GLU 4 152 -22.294 -7.952 9.977 0.00 0.00 4AKE -ATOM 2344 OE1 GLU 4 152 -23.455 -8.134 9.523 0.00 0.00 4AKE -ATOM 2345 OE2 GLU 4 152 -22.046 -8.181 11.185 0.00 0.00 4AKE -ATOM 2346 C GLU 4 152 -20.067 -4.253 9.525 0.00 0.00 4AKE -ATOM 2347 O GLU 4 152 -19.671 -3.612 8.548 0.00 0.00 4AKE -ATOM 2348 N LEU 4 153 -19.235 -4.463 10.561 0.00 0.00 4AKE -ATOM 2349 HN LEU 4 153 -19.558 -4.983 11.361 0.00 0.00 4AKE -ATOM 2350 CA LEU 4 153 -17.871 -3.972 10.577 0.00 0.00 4AKE -ATOM 2351 HA LEU 4 153 -17.855 -2.996 10.110 0.00 0.00 4AKE -ATOM 2352 CB LEU 4 153 -17.269 -3.861 11.997 0.00 0.00 4AKE -ATOM 2353 HB1 LEU 4 153 -16.235 -3.461 11.921 0.00 0.00 4AKE -ATOM 2354 HB2 LEU 4 153 -17.223 -4.884 12.436 0.00 0.00 4AKE -ATOM 2355 CG LEU 4 153 -18.036 -2.964 12.975 0.00 0.00 4AKE -ATOM 2356 HG LEU 4 153 -19.098 -3.308 13.000 0.00 0.00 4AKE -ATOM 2357 CD1 LEU 4 153 -17.456 -3.124 14.387 0.00 0.00 4AKE -ATOM 2358 HD11 LEU 4 153 -16.410 -2.764 14.428 0.00 0.00 4AKE -ATOM 2359 HD12 LEU 4 153 -17.493 -4.188 14.699 0.00 0.00 4AKE -ATOM 2360 HD13 LEU 4 153 -18.062 -2.532 15.109 0.00 0.00 4AKE -ATOM 2361 CD2 LEU 4 153 -18.039 -1.490 12.561 0.00 0.00 4AKE -ATOM 2362 HD21 LEU 4 153 -18.600 -1.348 11.613 0.00 0.00 4AKE -ATOM 2363 HD22 LEU 4 153 -17.007 -1.106 12.442 0.00 0.00 4AKE -ATOM 2364 HD23 LEU 4 153 -18.548 -0.891 13.348 0.00 0.00 4AKE -ATOM 2365 C LEU 4 153 -16.931 -4.876 9.805 0.00 0.00 4AKE -ATOM 2366 O LEU 4 153 -17.011 -6.101 9.838 0.00 0.00 4AKE -ATOM 2367 N THR 4 154 -15.953 -4.282 9.109 0.00 0.00 4AKE -ATOM 2368 HN THR 4 154 -15.838 -3.286 9.175 0.00 0.00 4AKE -ATOM 2369 CA THR 4 154 -15.032 -5.041 8.274 0.00 0.00 4AKE -ATOM 2370 HA THR 4 154 -15.248 -6.098 8.350 0.00 0.00 4AKE -ATOM 2371 CB THR 4 154 -15.122 -4.691 6.791 0.00 0.00 4AKE -ATOM 2372 HB THR 4 154 -14.351 -5.245 6.203 0.00 0.00 4AKE -ATOM 2373 OG1 THR 4 154 -14.990 -3.295 6.556 0.00 0.00 4AKE -ATOM 2374 HG1 THR 4 154 -15.756 -2.934 7.020 0.00 0.00 4AKE -ATOM 2375 CG2 THR 4 154 -16.510 -5.096 6.281 0.00 0.00 4AKE -ATOM 2376 HG21 THR 4 154 -17.314 -4.516 6.785 0.00 0.00 4AKE -ATOM 2377 HG22 THR 4 154 -16.701 -6.172 6.491 0.00 0.00 4AKE -ATOM 2378 HG23 THR 4 154 -16.595 -4.934 5.187 0.00 0.00 4AKE -ATOM 2379 C THR 4 154 -13.613 -4.895 8.755 0.00 0.00 4AKE -ATOM 2380 O THR 4 154 -13.275 -4.066 9.600 0.00 0.00 4AKE -ATOM 2381 N THR 4 155 -12.713 -5.739 8.236 0.00 0.00 4AKE -ATOM 2382 HN THR 4 155 -12.967 -6.472 7.607 0.00 0.00 4AKE -ATOM 2383 CA THR 4 155 -11.284 -5.634 8.455 0.00 0.00 4AKE -ATOM 2384 HA THR 4 155 -11.085 -5.078 9.360 0.00 0.00 4AKE -ATOM 2385 CB THR 4 155 -10.603 -6.994 8.572 0.00 0.00 4AKE -ATOM 2386 HB THR 4 155 -9.497 -6.890 8.680 0.00 0.00 4AKE -ATOM 2387 OG1 THR 4 155 -10.920 -7.834 7.469 0.00 0.00 4AKE -ATOM 2388 HG1 THR 4 155 -10.213 -7.733 6.820 0.00 0.00 4AKE -ATOM 2389 CG2 THR 4 155 -11.161 -7.702 9.815 0.00 0.00 4AKE -ATOM 2390 HG21 THR 4 155 -12.260 -7.841 9.731 0.00 0.00 4AKE -ATOM 2391 HG22 THR 4 155 -10.936 -7.115 10.726 0.00 0.00 4AKE -ATOM 2392 HG23 THR 4 155 -10.702 -8.709 9.919 0.00 0.00 4AKE -ATOM 2393 C THR 4 155 -10.683 -4.864 7.302 0.00 0.00 4AKE -ATOM 2394 O THR 4 155 -11.164 -4.884 6.168 0.00 0.00 4AKE -ATOM 2395 N ARG 4 156 -9.591 -4.125 7.532 0.00 0.00 4AKE -ATOM 2396 HN ARG 4 156 -9.158 -4.067 8.429 0.00 0.00 4AKE -ATOM 2397 CA ARG 4 156 -8.884 -3.527 6.425 0.00 0.00 4AKE -ATOM 2398 HA ARG 4 156 -9.578 -3.240 5.649 0.00 0.00 4AKE -ATOM 2399 CB ARG 4 156 -8.131 -2.264 6.872 0.00 0.00 4AKE -ATOM 2400 HB1 ARG 4 156 -7.284 -2.074 6.184 0.00 0.00 4AKE -ATOM 2401 HB2 ARG 4 156 -7.691 -2.462 7.874 0.00 0.00 4AKE -ATOM 2402 CG ARG 4 156 -8.997 -0.996 6.935 0.00 0.00 4AKE -ATOM 2403 HG1 ARG 4 156 -9.945 -1.235 7.471 0.00 0.00 4AKE -ATOM 2404 HG2 ARG 4 156 -9.256 -0.668 5.908 0.00 0.00 4AKE -ATOM 2405 CD ARG 4 156 -8.325 0.155 7.686 0.00 0.00 4AKE -ATOM 2406 HD1 ARG 4 156 -8.209 -0.115 8.763 0.00 0.00 4AKE -ATOM 2407 HD2 ARG 4 156 -8.948 1.077 7.593 0.00 0.00 4AKE -ATOM 2408 NE ARG 4 156 -6.971 0.394 7.082 0.00 0.00 4AKE -ATOM 2409 HE ARG 4 156 -6.498 -0.334 6.542 0.00 0.00 4AKE -ATOM 2410 CZ ARG 4 156 -6.138 1.302 7.587 0.00 0.00 4AKE -ATOM 2411 NH1 ARG 4 156 -6.571 2.241 8.424 0.00 0.00 4AKE -ATOM 2412 HH11 ARG 4 156 -7.553 2.286 8.561 0.00 0.00 4AKE -ATOM 2413 HH12 ARG 4 156 -5.991 3.003 8.645 0.00 0.00 4AKE -ATOM 2414 NH2 ARG 4 156 -4.878 1.349 7.181 0.00 0.00 4AKE -ATOM 2415 HH21 ARG 4 156 -4.173 1.831 7.653 0.00 0.00 4AKE -ATOM 2416 HH22 ARG 4 156 -4.549 0.632 6.505 0.00 0.00 4AKE -ATOM 2417 C ARG 4 156 -7.904 -4.513 5.811 0.00 0.00 4AKE -ATOM 2418 O ARG 4 156 -7.258 -5.281 6.515 0.00 0.00 4AKE -ATOM 2419 N LYS 4 157 -7.777 -4.470 4.464 0.00 0.00 4AKE -ATOM 2420 HN LYS 4 157 -8.383 -3.912 3.931 0.00 0.00 4AKE -ATOM 2421 CA LYS 4 157 -6.828 -5.198 3.629 0.00 0.00 4AKE -ATOM 2422 HA LYS 4 157 -7.134 -6.233 3.572 0.00 0.00 4AKE -ATOM 2423 CB LYS 4 157 -6.722 -4.574 2.199 0.00 0.00 4AKE -ATOM 2424 HB1 LYS 4 157 -5.934 -5.144 1.642 0.00 0.00 4AKE -ATOM 2425 HB2 LYS 4 157 -6.326 -3.537 2.257 0.00 0.00 4AKE -ATOM 2426 CG LYS 4 157 -7.963 -4.606 1.280 0.00 0.00 4AKE -ATOM 2427 HG1 LYS 4 157 -8.280 -5.666 1.147 0.00 0.00 4AKE -ATOM 2428 HG2 LYS 4 157 -7.609 -4.253 0.278 0.00 0.00 4AKE -ATOM 2429 CD LYS 4 157 -9.172 -3.751 1.696 0.00 0.00 4AKE -ATOM 2430 HD1 LYS 4 157 -9.629 -4.221 2.596 0.00 0.00 4AKE -ATOM 2431 HD2 LYS 4 157 -9.921 -3.825 0.872 0.00 0.00 4AKE -ATOM 2432 CE LYS 4 157 -8.834 -2.282 1.945 0.00 0.00 4AKE -ATOM 2433 HE1 LYS 4 157 -8.499 -1.785 1.008 0.00 0.00 4AKE -ATOM 2434 HE2 LYS 4 157 -8.046 -2.158 2.720 0.00 0.00 4AKE -ATOM 2435 NZ LYS 4 157 -10.062 -1.620 2.426 0.00 0.00 4AKE -ATOM 2436 HZ1 LYS 4 157 -10.320 -2.014 3.355 0.00 0.00 4AKE -ATOM 2437 HZ2 LYS 4 157 -10.823 -1.830 1.748 0.00 0.00 4AKE -ATOM 2438 HZ3 LYS 4 157 -9.910 -0.597 2.486 0.00 0.00 4AKE -ATOM 2439 C LYS 4 157 -5.425 -5.177 4.207 0.00 0.00 4AKE -ATOM 2440 O LYS 4 157 -4.803 -6.206 4.429 0.00 0.00 4AKE -ATOM 2441 N ASP 4 158 -4.952 -3.959 4.514 0.00 0.00 4AKE -ATOM 2442 HN ASP 4 158 -5.493 -3.138 4.372 0.00 0.00 4AKE -ATOM 2443 CA ASP 4 158 -3.617 -3.653 4.922 0.00 0.00 4AKE -ATOM 2444 HA ASP 4 158 -2.948 -4.306 4.373 0.00 0.00 4AKE -ATOM 2445 CB ASP 4 158 -3.363 -2.182 4.444 0.00 0.00 4AKE -ATOM 2446 HB1 ASP 4 158 -3.557 -2.153 3.349 0.00 0.00 4AKE -ATOM 2447 HB2 ASP 4 158 -2.290 -1.939 4.566 0.00 0.00 4AKE -ATOM 2448 CG ASP 4 158 -4.201 -1.075 5.072 0.00 0.00 4AKE -ATOM 2449 OD1 ASP 4 158 -5.456 -1.152 5.193 0.00 0.00 4AKE -ATOM 2450 OD2 ASP 4 158 -3.599 -0.037 5.456 0.00 0.00 4AKE -ATOM 2451 C ASP 4 158 -3.322 -3.906 6.410 0.00 0.00 4AKE -ATOM 2452 O ASP 4 158 -2.233 -3.609 6.902 0.00 0.00 4AKE -ATOM 2453 N ASP 4 159 -4.266 -4.462 7.194 0.00 0.00 4AKE -ATOM 2454 HN ASP 4 159 -5.129 -4.772 6.798 0.00 0.00 4AKE -ATOM 2455 CA ASP 4 159 -4.100 -4.631 8.630 0.00 0.00 4AKE -ATOM 2456 HA ASP 4 159 -3.267 -4.036 8.976 0.00 0.00 4AKE -ATOM 2457 CB ASP 4 159 -5.371 -4.131 9.374 0.00 0.00 4AKE -ATOM 2458 HB1 ASP 4 159 -5.368 -4.484 10.429 0.00 0.00 4AKE -ATOM 2459 HB2 ASP 4 159 -6.278 -4.529 8.879 0.00 0.00 4AKE -ATOM 2460 CG ASP 4 159 -5.431 -2.622 9.408 0.00 0.00 4AKE -ATOM 2461 OD1 ASP 4 159 -4.436 -1.931 9.050 0.00 0.00 4AKE -ATOM 2462 OD2 ASP 4 159 -6.451 -2.052 9.881 0.00 0.00 4AKE -ATOM 2463 C ASP 4 159 -3.705 -6.059 9.027 0.00 0.00 4AKE -ATOM 2464 O ASP 4 159 -4.465 -6.818 9.623 0.00 0.00 4AKE -ATOM 2465 N GLN 4 160 -2.442 -6.443 8.745 0.00 0.00 4AKE -ATOM 2466 HN GLN 4 160 -1.867 -5.864 8.173 0.00 0.00 4AKE -ATOM 2467 CA GLN 4 160 -1.830 -7.641 9.301 0.00 0.00 4AKE -ATOM 2468 HA GLN 4 160 -2.333 -7.889 10.226 0.00 0.00 4AKE -ATOM 2469 CB GLN 4 160 -1.890 -8.883 8.364 0.00 0.00 4AKE -ATOM 2470 HB1 GLN 4 160 -2.946 -9.224 8.303 0.00 0.00 4AKE -ATOM 2471 HB2 GLN 4 160 -1.328 -9.714 8.849 0.00 0.00 4AKE -ATOM 2472 CG GLN 4 160 -1.309 -8.704 6.935 0.00 0.00 4AKE -ATOM 2473 HG1 GLN 4 160 -1.127 -9.701 6.481 0.00 0.00 4AKE -ATOM 2474 HG2 GLN 4 160 -0.334 -8.174 6.976 0.00 0.00 4AKE -ATOM 2475 CD GLN 4 160 -2.194 -7.927 5.946 0.00 0.00 4AKE -ATOM 2476 OE1 GLN 4 160 -1.684 -7.205 5.105 0.00 0.00 4AKE -ATOM 2477 NE2 GLN 4 160 -3.532 -8.077 6.045 0.00 0.00 4AKE -ATOM 2478 HE21 GLN 4 160 -4.069 -7.528 5.390 0.00 0.00 4AKE -ATOM 2479 HE22 GLN 4 160 -3.934 -8.535 6.821 0.00 0.00 4AKE -ATOM 2480 C GLN 4 160 -0.384 -7.353 9.675 0.00 0.00 4AKE -ATOM 2481 O GLN 4 160 0.244 -6.476 9.091 0.00 0.00 4AKE -ATOM 2482 N GLU 4 161 0.166 -8.101 10.666 0.00 0.00 4AKE -ATOM 2483 HN GLU 4 161 -0.376 -8.824 11.083 0.00 0.00 4AKE -ATOM 2484 CA GLU 4 161 1.489 -7.968 11.285 0.00 0.00 4AKE -ATOM 2485 HA GLU 4 161 1.392 -7.250 12.085 0.00 0.00 4AKE -ATOM 2486 CB GLU 4 161 1.881 -9.328 11.919 0.00 0.00 4AKE -ATOM 2487 HB1 GLU 4 161 1.821 -10.141 11.163 0.00 0.00 4AKE -ATOM 2488 HB2 GLU 4 161 1.126 -9.563 12.705 0.00 0.00 4AKE -ATOM 2489 CG GLU 4 161 3.286 -9.390 12.578 0.00 0.00 4AKE -ATOM 2490 HG1 GLU 4 161 3.441 -8.515 13.238 0.00 0.00 4AKE -ATOM 2491 HG2 GLU 4 161 4.078 -9.404 11.799 0.00 0.00 4AKE -ATOM 2492 CD GLU 4 161 3.480 -10.634 13.452 0.00 0.00 4AKE -ATOM 2493 OE1 GLU 4 161 2.462 -11.245 13.840 0.00 0.00 4AKE -ATOM 2494 OE2 GLU 4 161 4.655 -10.932 13.801 0.00 0.00 4AKE -ATOM 2495 C GLU 4 161 2.611 -7.437 10.401 0.00 0.00 4AKE -ATOM 2496 O GLU 4 161 3.136 -6.344 10.617 0.00 0.00 4AKE -ATOM 2497 N GLU 4 162 2.963 -8.176 9.343 0.00 0.00 4AKE -ATOM 2498 HN GLU 4 162 2.599 -9.097 9.251 0.00 0.00 4AKE -ATOM 2499 CA GLU 4 162 3.995 -7.826 8.391 0.00 0.00 4AKE -ATOM 2500 HA GLU 4 162 4.910 -7.678 8.946 0.00 0.00 4AKE -ATOM 2501 CB GLU 4 162 4.160 -9.015 7.417 0.00 0.00 4AKE -ATOM 2502 HB1 GLU 4 162 4.870 -8.742 6.604 0.00 0.00 4AKE -ATOM 2503 HB2 GLU 4 162 3.184 -9.276 6.956 0.00 0.00 4AKE -ATOM 2504 CG GLU 4 162 4.751 -10.240 8.157 0.00 0.00 4AKE -ATOM 2505 HG1 GLU 4 162 4.926 -11.082 7.457 0.00 0.00 4AKE -ATOM 2506 HG2 GLU 4 162 4.092 -10.592 8.974 0.00 0.00 4AKE -ATOM 2507 CD GLU 4 162 6.095 -9.832 8.758 0.00 0.00 4AKE -ATOM 2508 OE1 GLU 4 162 7.010 -9.568 7.938 0.00 0.00 4AKE -ATOM 2509 OE2 GLU 4 162 6.178 -9.651 10.006 0.00 0.00 4AKE -ATOM 2510 C GLU 4 162 3.786 -6.521 7.645 0.00 0.00 4AKE -ATOM 2511 O GLU 4 162 4.681 -5.689 7.524 0.00 0.00 4AKE -ATOM 2512 N THR 4 163 2.572 -6.265 7.148 0.00 0.00 4AKE -ATOM 2513 HN THR 4 163 1.842 -6.940 7.215 0.00 0.00 4AKE -ATOM 2514 CA THR 4 163 2.206 -5.023 6.472 0.00 0.00 4AKE -ATOM 2515 HA THR 4 163 2.926 -4.844 5.689 0.00 0.00 4AKE -ATOM 2516 CB THR 4 163 0.840 -5.140 5.826 0.00 0.00 4AKE -ATOM 2517 HB THR 4 163 0.033 -5.138 6.597 0.00 0.00 4AKE -ATOM 2518 OG1 THR 4 163 0.808 -6.368 5.115 0.00 0.00 4AKE -ATOM 2519 HG1 THR 4 163 -0.134 -6.518 4.873 0.00 0.00 4AKE -ATOM 2520 CG2 THR 4 163 0.602 -4.035 4.793 0.00 0.00 4AKE -ATOM 2521 HG21 THR 4 163 1.324 -4.127 3.952 0.00 0.00 4AKE -ATOM 2522 HG22 THR 4 163 0.696 -3.026 5.236 0.00 0.00 4AKE -ATOM 2523 HG23 THR 4 163 -0.417 -4.134 4.356 0.00 0.00 4AKE -ATOM 2524 C THR 4 163 2.260 -3.833 7.413 0.00 0.00 4AKE -ATOM 2525 O THR 4 163 2.730 -2.753 7.059 0.00 0.00 4AKE -ATOM 2526 N VAL 4 164 1.857 -4.016 8.687 0.00 0.00 4AKE -ATOM 2527 HN VAL 4 164 1.473 -4.909 8.947 0.00 0.00 4AKE -ATOM 2528 CA VAL 4 164 2.010 -3.039 9.761 0.00 0.00 4AKE -ATOM 2529 HA VAL 4 164 1.555 -2.116 9.434 0.00 0.00 4AKE -ATOM 2530 CB VAL 4 164 1.329 -3.506 11.043 0.00 0.00 4AKE -ATOM 2531 HB VAL 4 164 1.767 -4.479 11.368 0.00 0.00 4AKE -ATOM 2532 CG1 VAL 4 164 1.485 -2.484 12.186 0.00 0.00 4AKE -ATOM 2533 HG11 VAL 4 164 1.091 -1.493 11.886 0.00 0.00 4AKE -ATOM 2534 HG12 VAL 4 164 2.546 -2.360 12.493 0.00 0.00 4AKE -ATOM 2535 HG13 VAL 4 164 0.921 -2.831 13.080 0.00 0.00 4AKE -ATOM 2536 CG2 VAL 4 164 -0.164 -3.704 10.759 0.00 0.00 4AKE -ATOM 2537 HG21 VAL 4 164 -0.349 -4.404 9.924 0.00 0.00 4AKE -ATOM 2538 HG22 VAL 4 164 -0.624 -2.736 10.492 0.00 0.00 4AKE -ATOM 2539 HG23 VAL 4 164 -0.666 -4.115 11.662 0.00 0.00 4AKE -ATOM 2540 C VAL 4 164 3.464 -2.710 10.068 0.00 0.00 4AKE -ATOM 2541 O VAL 4 164 3.823 -1.551 10.248 0.00 0.00 4AKE -ATOM 2542 N ARG 4 165 4.343 -3.725 10.108 0.00 0.00 4AKE -ATOM 2543 HN ARG 4 165 4.018 -4.669 10.011 0.00 0.00 4AKE -ATOM 2544 CA ARG 4 165 5.774 -3.558 10.294 0.00 0.00 4AKE -ATOM 2545 HA ARG 4 165 5.937 -2.996 11.204 0.00 0.00 4AKE -ATOM 2546 CB ARG 4 165 6.433 -4.942 10.443 0.00 0.00 4AKE -ATOM 2547 HB1 ARG 4 165 7.540 -4.871 10.341 0.00 0.00 4AKE -ATOM 2548 HB2 ARG 4 165 6.062 -5.620 9.642 0.00 0.00 4AKE -ATOM 2549 CG ARG 4 165 6.109 -5.529 11.823 0.00 0.00 4AKE -ATOM 2550 HG1 ARG 4 165 5.028 -5.372 12.045 0.00 0.00 4AKE -ATOM 2551 HG2 ARG 4 165 6.698 -4.955 12.575 0.00 0.00 4AKE -ATOM 2552 CD ARG 4 165 6.401 -7.018 11.949 0.00 0.00 4AKE -ATOM 2553 HD1 ARG 4 165 7.443 -7.269 11.647 0.00 0.00 4AKE -ATOM 2554 HD2 ARG 4 165 5.682 -7.619 11.341 0.00 0.00 4AKE -ATOM 2555 NE ARG 4 165 6.209 -7.294 13.402 0.00 0.00 4AKE -ATOM 2556 HE ARG 4 165 5.792 -6.612 13.983 0.00 0.00 4AKE -ATOM 2557 CZ ARG 4 165 6.382 -8.510 13.919 0.00 0.00 4AKE -ATOM 2558 NH1 ARG 4 165 6.750 -9.541 13.175 0.00 0.00 4AKE -ATOM 2559 HH11 ARG 4 165 6.778 -9.424 12.179 0.00 0.00 4AKE -ATOM 2560 HH12 ARG 4 165 6.159 -10.345 13.397 0.00 0.00 4AKE -ATOM 2561 NH2 ARG 4 165 6.036 -8.742 15.183 0.00 0.00 4AKE -ATOM 2562 HH21 ARG 4 165 5.863 -9.713 15.355 0.00 0.00 4AKE -ATOM 2563 HH22 ARG 4 165 5.527 -8.061 15.682 0.00 0.00 4AKE -ATOM 2564 C ARG 4 165 6.431 -2.751 9.193 0.00 0.00 4AKE -ATOM 2565 O ARG 4 165 7.201 -1.834 9.466 0.00 0.00 4AKE -ATOM 2566 N LYS 4 166 6.078 -3.012 7.922 0.00 0.00 4AKE -ATOM 2567 HN LYS 4 166 5.491 -3.799 7.724 0.00 0.00 4AKE -ATOM 2568 CA LYS 4 166 6.470 -2.179 6.794 0.00 0.00 4AKE -ATOM 2569 HA LYS 4 166 7.551 -2.156 6.761 0.00 0.00 4AKE -ATOM 2570 CB LYS 4 166 5.948 -2.796 5.470 0.00 0.00 4AKE -ATOM 2571 HB1 LYS 4 166 6.225 -2.137 4.615 0.00 0.00 4AKE -ATOM 2572 HB2 LYS 4 166 4.838 -2.849 5.507 0.00 0.00 4AKE -ATOM 2573 CG LYS 4 166 6.523 -4.204 5.228 0.00 0.00 4AKE -ATOM 2574 HG1 LYS 4 166 6.384 -4.816 6.147 0.00 0.00 4AKE -ATOM 2575 HG2 LYS 4 166 7.620 -4.128 5.062 0.00 0.00 4AKE -ATOM 2576 CD LYS 4 166 5.858 -4.959 4.068 0.00 0.00 4AKE -ATOM 2577 HD1 LYS 4 166 6.137 -4.455 3.116 0.00 0.00 4AKE -ATOM 2578 HD2 LYS 4 166 4.752 -4.871 4.180 0.00 0.00 4AKE -ATOM 2579 CE LYS 4 166 6.255 -6.438 4.066 0.00 0.00 4AKE -ATOM 2580 HE1 LYS 4 166 5.904 -6.939 4.996 0.00 0.00 4AKE -ATOM 2581 HE2 LYS 4 166 7.361 -6.541 3.999 0.00 0.00 4AKE -ATOM 2582 NZ LYS 4 166 5.649 -7.128 2.909 0.00 0.00 4AKE -ATOM 2583 HZ1 LYS 4 166 5.967 -6.668 2.035 0.00 0.00 4AKE -ATOM 2584 HZ2 LYS 4 166 4.612 -7.059 2.971 0.00 0.00 4AKE -ATOM 2585 HZ3 LYS 4 166 5.936 -8.129 2.913 0.00 0.00 4AKE -ATOM 2586 C LYS 4 166 6.024 -0.722 6.961 0.00 0.00 4AKE -ATOM 2587 O LYS 4 166 6.819 0.202 6.818 0.00 0.00 4AKE -ATOM 2588 N ARG 4 167 4.758 -0.489 7.373 0.00 0.00 4AKE -ATOM 2589 HN ARG 4 167 4.126 -1.256 7.460 0.00 0.00 4AKE -ATOM 2590 CA ARG 4 167 4.258 0.843 7.685 0.00 0.00 4AKE -ATOM 2591 HA ARG 4 167 4.378 1.441 6.790 0.00 0.00 4AKE -ATOM 2592 CB ARG 4 167 2.763 0.826 8.098 0.00 0.00 4AKE -ATOM 2593 HB1 ARG 4 167 2.483 1.858 8.406 0.00 0.00 4AKE -ATOM 2594 HB2 ARG 4 167 2.627 0.160 8.977 0.00 0.00 4AKE -ATOM 2595 CG ARG 4 167 1.821 0.406 6.962 0.00 0.00 4AKE -ATOM 2596 HG1 ARG 4 167 1.695 -0.695 6.945 0.00 0.00 4AKE -ATOM 2597 HG2 ARG 4 167 2.306 0.690 5.999 0.00 0.00 4AKE -ATOM 2598 CD ARG 4 167 0.461 1.092 7.008 0.00 0.00 4AKE -ATOM 2599 HD1 ARG 4 167 -0.084 0.960 6.043 0.00 0.00 4AKE -ATOM 2600 HD2 ARG 4 167 0.604 2.184 7.169 0.00 0.00 4AKE -ATOM 2601 NE ARG 4 167 -0.318 0.519 8.165 0.00 0.00 4AKE -ATOM 2602 HE ARG 4 167 -0.006 0.662 9.091 0.00 0.00 4AKE -ATOM 2603 CZ ARG 4 167 -1.208 -0.471 8.000 0.00 0.00 4AKE -ATOM 2604 NH1 ARG 4 167 -1.311 -1.113 6.859 0.00 0.00 4AKE -ATOM 2605 HH11 ARG 4 167 -0.778 -0.865 6.064 0.00 0.00 4AKE -ATOM 2606 HH12 ARG 4 167 -1.860 -1.960 6.816 0.00 0.00 4AKE -ATOM 2607 NH2 ARG 4 167 -2.010 -0.811 9.004 0.00 0.00 4AKE -ATOM 2608 HH21 ARG 4 167 -2.795 -1.436 8.779 0.00 0.00 4AKE -ATOM 2609 HH22 ARG 4 167 -1.608 -0.944 9.891 0.00 0.00 4AKE -ATOM 2610 C ARG 4 167 4.982 1.597 8.798 0.00 0.00 4AKE -ATOM 2611 O ARG 4 167 5.054 2.827 8.767 0.00 0.00 4AKE -ATOM 2612 N LEU 4 168 5.486 0.900 9.832 0.00 0.00 4AKE -ATOM 2613 HN LEU 4 168 5.365 -0.092 9.875 0.00 0.00 4AKE -ATOM 2614 CA LEU 4 168 6.280 1.509 10.888 0.00 0.00 4AKE -ATOM 2615 HA LEU 4 168 5.793 2.426 11.177 0.00 0.00 4AKE -ATOM 2616 CB LEU 4 168 6.392 0.599 12.139 0.00 0.00 4AKE -ATOM 2617 HB1 LEU 4 168 7.420 0.650 12.569 0.00 0.00 4AKE -ATOM 2618 HB2 LEU 4 168 6.213 -0.456 11.840 0.00 0.00 4AKE -ATOM 2619 CG LEU 4 168 5.434 0.971 13.294 0.00 0.00 4AKE -ATOM 2620 HG LEU 4 168 4.384 0.946 12.925 0.00 0.00 4AKE -ATOM 2621 CD1 LEU 4 168 5.591 -0.041 14.436 0.00 0.00 4AKE -ATOM 2622 HD11 LEU 4 168 6.650 -0.039 14.786 0.00 0.00 4AKE -ATOM 2623 HD12 LEU 4 168 5.316 -1.067 14.124 0.00 0.00 4AKE -ATOM 2624 HD13 LEU 4 168 4.977 0.256 15.310 0.00 0.00 4AKE -ATOM 2625 CD2 LEU 4 168 5.731 2.363 13.872 0.00 0.00 4AKE -ATOM 2626 HD21 LEU 4 168 5.692 3.171 13.119 0.00 0.00 4AKE -ATOM 2627 HD22 LEU 4 168 6.753 2.360 14.314 0.00 0.00 4AKE -ATOM 2628 HD23 LEU 4 168 5.043 2.604 14.708 0.00 0.00 4AKE -ATOM 2629 C LEU 4 168 7.655 1.934 10.384 0.00 0.00 4AKE -ATOM 2630 O LEU 4 168 8.093 3.056 10.615 0.00 0.00 4AKE -ATOM 2631 N VAL 4 169 8.359 1.083 9.613 0.00 0.00 4AKE -ATOM 2632 HN VAL 4 169 8.005 0.168 9.421 0.00 0.00 4AKE -ATOM 2633 CA VAL 4 169 9.649 1.440 9.022 0.00 0.00 4AKE -ATOM 2634 HA VAL 4 169 10.304 1.713 9.837 0.00 0.00 4AKE -ATOM 2635 CB VAL 4 169 10.286 0.258 8.296 0.00 0.00 4AKE -ATOM 2636 HB VAL 4 169 9.627 -0.062 7.455 0.00 0.00 4AKE -ATOM 2637 CG1 VAL 4 169 11.672 0.649 7.746 0.00 0.00 4AKE -ATOM 2638 HG11 VAL 4 169 12.306 1.069 8.556 0.00 0.00 4AKE -ATOM 2639 HG12 VAL 4 169 11.582 1.401 6.938 0.00 0.00 4AKE -ATOM 2640 HG13 VAL 4 169 12.183 -0.242 7.325 0.00 0.00 4AKE -ATOM 2641 CG2 VAL 4 169 10.463 -0.918 9.277 0.00 0.00 4AKE -ATOM 2642 HG21 VAL 4 169 9.495 -1.266 9.685 0.00 0.00 4AKE -ATOM 2643 HG22 VAL 4 169 11.109 -0.618 10.130 0.00 0.00 4AKE -ATOM 2644 HG23 VAL 4 169 10.942 -1.775 8.759 0.00 0.00 4AKE -ATOM 2645 C VAL 4 169 9.573 2.674 8.110 0.00 0.00 4AKE -ATOM 2646 O VAL 4 169 10.397 3.592 8.208 0.00 0.00 4AKE -ATOM 2647 N GLU 4 170 8.534 2.770 7.251 0.00 0.00 4AKE -ATOM 2648 HN GLU 4 170 7.922 1.987 7.116 0.00 0.00 4AKE -ATOM 2649 CA GLU 4 170 8.212 3.964 6.476 0.00 0.00 4AKE -ATOM 2650 HA GLU 4 170 9.058 4.199 5.844 0.00 0.00 4AKE -ATOM 2651 CB GLU 4 170 6.960 3.741 5.590 0.00 0.00 4AKE -ATOM 2652 HB1 GLU 4 170 6.713 4.680 5.043 0.00 0.00 4AKE -ATOM 2653 HB2 GLU 4 170 6.102 3.494 6.252 0.00 0.00 4AKE -ATOM 2654 CG GLU 4 170 7.085 2.597 4.550 0.00 0.00 4AKE -ATOM 2655 HG1 GLU 4 170 6.066 2.262 4.267 0.00 0.00 4AKE -ATOM 2656 HG2 GLU 4 170 7.623 1.727 4.972 0.00 0.00 4AKE -ATOM 2657 CD GLU 4 170 7.764 2.989 3.241 0.00 0.00 4AKE -ATOM 2658 OE1 GLU 4 170 7.084 3.664 2.421 0.00 0.00 4AKE -ATOM 2659 OE2 GLU 4 170 8.918 2.545 3.015 0.00 0.00 4AKE -ATOM 2660 C GLU 4 170 7.942 5.186 7.361 0.00 0.00 4AKE -ATOM 2661 O GLU 4 170 8.447 6.278 7.125 0.00 0.00 4AKE -ATOM 2662 N TYR 4 171 7.157 5.019 8.454 0.00 0.00 4AKE -ATOM 2663 HN TYR 4 171 6.780 4.111 8.636 0.00 0.00 4AKE -ATOM 2664 CA TYR 4 171 6.906 6.050 9.454 0.00 0.00 4AKE -ATOM 2665 HA TYR 4 171 6.411 6.864 8.945 0.00 0.00 4AKE -ATOM 2666 CB TYR 4 171 5.967 5.509 10.583 0.00 0.00 4AKE -ATOM 2667 HB1 TYR 4 171 6.436 4.638 11.084 0.00 0.00 4AKE -ATOM 2668 HB2 TYR 4 171 5.008 5.174 10.141 0.00 0.00 4AKE -ATOM 2669 CG TYR 4 171 5.690 6.546 11.640 0.00 0.00 4AKE -ATOM 2670 CD1 TYR 4 171 4.792 7.591 11.387 0.00 0.00 4AKE -ATOM 2671 HD1 TYR 4 171 4.249 7.611 10.455 0.00 0.00 4AKE -ATOM 2672 CE1 TYR 4 171 4.682 8.661 12.287 0.00 0.00 4AKE -ATOM 2673 HE1 TYR 4 171 4.029 9.493 12.074 0.00 0.00 4AKE -ATOM 2674 CZ TYR 4 171 5.449 8.676 13.455 0.00 0.00 4AKE -ATOM 2675 OH TYR 4 171 5.335 9.778 14.320 0.00 0.00 4AKE -ATOM 2676 HH TYR 4 171 6.005 9.686 15.010 0.00 0.00 4AKE -ATOM 2677 CD2 TYR 4 171 6.423 6.545 12.840 0.00 0.00 4AKE -ATOM 2678 HD2 TYR 4 171 7.126 5.744 13.044 0.00 0.00 4AKE -ATOM 2679 CE2 TYR 4 171 6.311 7.613 13.743 0.00 0.00 4AKE -ATOM 2680 HE2 TYR 4 171 6.907 7.610 14.645 0.00 0.00 4AKE -ATOM 2681 C TYR 4 171 8.193 6.637 10.040 0.00 0.00 4AKE -ATOM 2682 O TYR 4 171 8.368 7.857 10.062 0.00 0.00 4AKE -ATOM 2683 N HSD 4 172 9.124 5.791 10.508 0.00 0.00 4AKE -ATOM 2684 HN HSD 4 172 8.923 4.804 10.511 0.00 0.00 4AKE -ATOM 2685 CA HSD 4 172 10.395 6.217 11.077 0.00 0.00 4AKE -ATOM 2686 HA HSD 4 172 10.176 6.906 11.879 0.00 0.00 4AKE -ATOM 2687 CB HSD 4 172 11.176 5.027 11.659 0.00 0.00 4AKE -ATOM 2688 HB1 HSD 4 172 12.195 5.321 11.986 0.00 0.00 4AKE -ATOM 2689 HB2 HSD 4 172 11.264 4.227 10.889 0.00 0.00 4AKE -ATOM 2690 ND1 HSD 4 172 10.199 5.144 14.015 0.00 0.00 4AKE -ATOM 2691 HD1 HSD 4 172 10.599 6.005 14.321 0.00 0.00 4AKE -ATOM 2692 CG HSD 4 172 10.447 4.473 12.832 0.00 0.00 4AKE -ATOM 2693 CE1 HSD 4 172 9.374 4.353 14.747 0.00 0.00 4AKE -ATOM 2694 HE1 HSD 4 172 9.027 4.569 15.764 0.00 0.00 4AKE -ATOM 2695 NE2 HSD 4 172 9.074 3.256 14.092 0.00 0.00 4AKE -ATOM 2696 CD2 HSD 4 172 9.765 3.307 12.917 0.00 0.00 4AKE -ATOM 2697 HD2 HSD 4 172 9.723 2.460 12.248 0.00 0.00 4AKE -ATOM 2698 C HSD 4 172 11.307 6.966 10.129 0.00 0.00 4AKE -ATOM 2699 O HSD 4 172 11.916 7.960 10.510 0.00 0.00 4AKE -ATOM 2700 N GLN 4 173 11.423 6.523 8.866 0.00 0.00 4AKE -ATOM 2701 HN GLN 4 173 10.945 5.694 8.570 0.00 0.00 4AKE -ATOM 2702 CA GLN 4 173 12.229 7.224 7.883 0.00 0.00 4AKE -ATOM 2703 HA GLN 4 173 13.174 7.499 8.333 0.00 0.00 4AKE -ATOM 2704 CB GLN 4 173 12.496 6.310 6.662 0.00 0.00 4AKE -ATOM 2705 HB1 GLN 4 173 13.059 6.886 5.890 0.00 0.00 4AKE -ATOM 2706 HB2 GLN 4 173 11.522 6.009 6.215 0.00 0.00 4AKE -ATOM 2707 CG GLN 4 173 13.314 5.042 6.999 0.00 0.00 4AKE -ATOM 2708 HG1 GLN 4 173 12.833 4.454 7.807 0.00 0.00 4AKE -ATOM 2709 HG2 GLN 4 173 14.338 5.320 7.325 0.00 0.00 4AKE -ATOM 2710 CD GLN 4 173 13.452 4.154 5.761 0.00 0.00 4AKE -ATOM 2711 OE1 GLN 4 173 14.478 4.131 5.094 0.00 0.00 4AKE -ATOM 2712 NE2 GLN 4 173 12.371 3.400 5.451 0.00 0.00 4AKE -ATOM 2713 HE21 GLN 4 173 12.386 2.912 4.582 0.00 0.00 4AKE -ATOM 2714 HE22 GLN 4 173 11.567 3.419 6.034 0.00 0.00 4AKE -ATOM 2715 C GLN 4 173 11.577 8.518 7.397 0.00 0.00 4AKE -ATOM 2716 O GLN 4 173 12.190 9.584 7.374 0.00 0.00 4AKE -ATOM 2717 N MET 4 174 10.305 8.443 6.974 0.00 0.00 4AKE -ATOM 2718 HN MET 4 174 9.800 7.577 7.048 0.00 0.00 4AKE -ATOM 2719 CA MET 4 174 9.662 9.482 6.195 0.00 0.00 4AKE -ATOM 2720 HA MET 4 174 10.416 10.081 5.700 0.00 0.00 4AKE -ATOM 2721 CB MET 4 174 8.757 8.818 5.132 0.00 0.00 4AKE -ATOM 2722 HB1 MET 4 174 8.252 9.599 4.525 0.00 0.00 4AKE -ATOM 2723 HB2 MET 4 174 7.961 8.233 5.644 0.00 0.00 4AKE -ATOM 2724 CG MET 4 174 9.506 7.852 4.188 0.00 0.00 4AKE -ATOM 2725 HG1 MET 4 174 8.780 7.439 3.454 0.00 0.00 4AKE -ATOM 2726 HG2 MET 4 174 9.862 6.980 4.780 0.00 0.00 4AKE -ATOM 2727 SD MET 4 174 10.915 8.587 3.301 0.00 0.00 4AKE -ATOM 2728 CE MET 4 174 9.959 9.846 2.408 0.00 0.00 4AKE -ATOM 2729 HE1 MET 4 174 9.636 10.662 3.087 0.00 0.00 4AKE -ATOM 2730 HE2 MET 4 174 9.052 9.399 1.946 0.00 0.00 4AKE -ATOM 2731 HE3 MET 4 174 10.566 10.299 1.597 0.00 0.00 4AKE -ATOM 2732 C MET 4 174 8.811 10.441 7.007 0.00 0.00 4AKE -ATOM 2733 O MET 4 174 8.826 11.653 6.799 0.00 0.00 4AKE -ATOM 2734 N THR 4 175 7.998 9.918 7.943 0.00 0.00 4AKE -ATOM 2735 HN THR 4 175 8.043 8.937 8.132 0.00 0.00 4AKE -ATOM 2736 CA THR 4 175 6.988 10.709 8.646 0.00 0.00 4AKE -ATOM 2737 HA THR 4 175 6.700 11.538 8.016 0.00 0.00 4AKE -ATOM 2738 CB THR 4 175 5.725 9.920 8.972 0.00 0.00 4AKE -ATOM 2739 HB THR 4 175 5.956 9.178 9.768 0.00 0.00 4AKE -ATOM 2740 OG1 THR 4 175 5.245 9.219 7.833 0.00 0.00 4AKE -ATOM 2741 HG1 THR 4 175 5.402 9.836 7.093 0.00 0.00 4AKE -ATOM 2742 CG2 THR 4 175 4.573 10.840 9.397 0.00 0.00 4AKE -ATOM 2743 HG21 THR 4 175 4.355 11.573 8.591 0.00 0.00 4AKE -ATOM 2744 HG22 THR 4 175 4.825 11.405 10.318 0.00 0.00 4AKE -ATOM 2745 HG23 THR 4 175 3.659 10.244 9.589 0.00 0.00 4AKE -ATOM 2746 C THR 4 175 7.516 11.323 9.926 0.00 0.00 4AKE -ATOM 2747 O THR 4 175 7.211 12.466 10.248 0.00 0.00 4AKE -ATOM 2748 N ALA 4 176 8.352 10.591 10.690 0.00 0.00 4AKE -ATOM 2749 HN ALA 4 176 8.563 9.644 10.427 0.00 0.00 4AKE -ATOM 2750 CA ALA 4 176 8.993 11.060 11.912 0.00 0.00 4AKE -ATOM 2751 HA ALA 4 176 8.205 11.152 12.648 0.00 0.00 4AKE -ATOM 2752 CB ALA 4 176 9.976 9.990 12.429 0.00 0.00 4AKE -ATOM 2753 HB1 ALA 4 176 10.813 9.838 11.715 0.00 0.00 4AKE -ATOM 2754 HB2 ALA 4 176 9.451 9.020 12.554 0.00 0.00 4AKE -ATOM 2755 HB3 ALA 4 176 10.403 10.286 13.411 0.00 0.00 4AKE -ATOM 2756 C ALA 4 176 9.670 12.445 11.880 0.00 0.00 4AKE -ATOM 2757 O ALA 4 176 9.532 13.166 12.873 0.00 0.00 4AKE -ATOM 2758 N PRO 4 177 10.356 12.937 10.834 0.00 0.00 4AKE -ATOM 2759 CD PRO 4 177 10.892 12.136 9.725 0.00 0.00 4AKE -ATOM 2760 HD1 PRO 4 177 10.142 12.133 8.904 0.00 0.00 4AKE -ATOM 2761 HD2 PRO 4 177 11.135 11.090 10.014 0.00 0.00 4AKE -ATOM 2762 CA PRO 4 177 10.918 14.289 10.838 0.00 0.00 4AKE -ATOM 2763 HA PRO 4 177 11.539 14.380 11.718 0.00 0.00 4AKE -ATOM 2764 CB PRO 4 177 11.725 14.345 9.527 0.00 0.00 4AKE -ATOM 2765 HB1 PRO 4 177 12.595 15.029 9.602 0.00 0.00 4AKE -ATOM 2766 HB2 PRO 4 177 11.075 14.670 8.683 0.00 0.00 4AKE -ATOM 2767 CG PRO 4 177 12.136 12.894 9.280 0.00 0.00 4AKE -ATOM 2768 HG1 PRO 4 177 12.396 12.685 8.221 0.00 0.00 4AKE -ATOM 2769 HG2 PRO 4 177 12.994 12.614 9.931 0.00 0.00 4AKE -ATOM 2770 C PRO 4 177 9.888 15.415 10.902 0.00 0.00 4AKE -ATOM 2771 O PRO 4 177 10.270 16.559 11.146 0.00 0.00 4AKE -ATOM 2772 N LEU 4 178 8.579 15.137 10.722 0.00 0.00 4AKE -ATOM 2773 HN LEU 4 178 8.283 14.205 10.506 0.00 0.00 4AKE -ATOM 2774 CA LEU 4 178 7.527 16.135 10.836 0.00 0.00 4AKE -ATOM 2775 HA LEU 4 178 7.834 16.994 10.263 0.00 0.00 4AKE -ATOM 2776 CB LEU 4 178 6.184 15.619 10.273 0.00 0.00 4AKE -ATOM 2777 HB1 LEU 4 178 5.366 16.318 10.564 0.00 0.00 4AKE -ATOM 2778 HB2 LEU 4 178 5.955 14.630 10.725 0.00 0.00 4AKE -ATOM 2779 CG LEU 4 178 6.143 15.498 8.738 0.00 0.00 4AKE -ATOM 2780 HG LEU 4 178 6.932 14.780 8.407 0.00 0.00 4AKE -ATOM 2781 CD1 LEU 4 178 4.782 14.951 8.297 0.00 0.00 4AKE -ATOM 2782 HD11 LEU 4 178 3.965 15.620 8.644 0.00 0.00 4AKE -ATOM 2783 HD12 LEU 4 178 4.610 13.938 8.715 0.00 0.00 4AKE -ATOM 2784 HD13 LEU 4 178 4.731 14.896 7.190 0.00 0.00 4AKE -ATOM 2785 CD2 LEU 4 178 6.394 16.847 8.048 0.00 0.00 4AKE -ATOM 2786 HD21 LEU 4 178 7.441 17.186 8.184 0.00 0.00 4AKE -ATOM 2787 HD22 LEU 4 178 5.715 17.627 8.452 0.00 0.00 4AKE -ATOM 2788 HD23 LEU 4 178 6.208 16.762 6.956 0.00 0.00 4AKE -ATOM 2789 C LEU 4 178 7.310 16.651 12.253 0.00 0.00 4AKE -ATOM 2790 O LEU 4 178 6.853 17.774 12.453 0.00 0.00 4AKE -ATOM 2791 N ILE 4 179 7.686 15.872 13.282 0.00 0.00 4AKE -ATOM 2792 HN ILE 4 179 8.035 14.952 13.110 0.00 0.00 4AKE -ATOM 2793 CA ILE 4 179 7.667 16.290 14.682 0.00 0.00 4AKE -ATOM 2794 HA ILE 4 179 6.666 16.612 14.943 0.00 0.00 4AKE -ATOM 2795 CB ILE 4 179 8.064 15.111 15.567 0.00 0.00 4AKE -ATOM 2796 HB ILE 4 179 9.019 14.680 15.187 0.00 0.00 4AKE -ATOM 2797 CG2 ILE 4 179 8.277 15.553 17.034 0.00 0.00 4AKE -ATOM 2798 HG21 ILE 4 179 7.360 16.035 17.434 0.00 0.00 4AKE -ATOM 2799 HG22 ILE 4 179 9.120 16.263 17.147 0.00 0.00 4AKE -ATOM 2800 HG23 ILE 4 179 8.487 14.674 17.680 0.00 0.00 4AKE -ATOM 2801 CG1 ILE 4 179 6.977 14.012 15.471 0.00 0.00 4AKE -ATOM 2802 HG11 ILE 4 179 6.669 13.863 14.414 0.00 0.00 4AKE -ATOM 2803 HG12 ILE 4 179 6.078 14.357 16.034 0.00 0.00 4AKE -ATOM 2804 CD ILE 4 179 7.433 12.659 16.026 0.00 0.00 4AKE -ATOM 2805 HD1 ILE 4 179 7.598 12.725 17.124 0.00 0.00 4AKE -ATOM 2806 HD2 ILE 4 179 8.376 12.334 15.539 0.00 0.00 4AKE -ATOM 2807 HD3 ILE 4 179 6.652 11.889 15.851 0.00 0.00 4AKE -ATOM 2808 C ILE 4 179 8.588 17.486 14.900 0.00 0.00 4AKE -ATOM 2809 O ILE 4 179 8.201 18.534 15.417 0.00 0.00 4AKE -ATOM 2810 N GLY 4 180 9.845 17.379 14.415 0.00 0.00 4AKE -ATOM 2811 HN GLY 4 180 10.113 16.518 13.994 0.00 0.00 4AKE -ATOM 2812 CA GLY 4 180 10.820 18.467 14.443 0.00 0.00 4AKE -ATOM 2813 HA1 GLY 4 180 11.757 18.081 14.075 0.00 0.00 4AKE -ATOM 2814 HA2 GLY 4 180 10.884 18.840 15.456 0.00 0.00 4AKE -ATOM 2815 C GLY 4 180 10.452 19.638 13.569 0.00 0.00 4AKE -ATOM 2816 O GLY 4 180 10.731 20.782 13.907 0.00 0.00 4AKE -ATOM 2817 N TYR 4 181 9.792 19.382 12.425 0.00 0.00 4AKE -ATOM 2818 HN TYR 4 181 9.639 18.432 12.159 0.00 0.00 4AKE -ATOM 2819 CA TYR 4 181 9.228 20.393 11.540 0.00 0.00 4AKE -ATOM 2820 HA TYR 4 181 10.032 21.035 11.207 0.00 0.00 4AKE -ATOM 2821 CB TYR 4 181 8.591 19.666 10.320 0.00 0.00 4AKE -ATOM 2822 HB1 TYR 4 181 7.671 19.130 10.625 0.00 0.00 4AKE -ATOM 2823 HB2 TYR 4 181 9.311 18.908 9.940 0.00 0.00 4AKE -ATOM 2824 CG TYR 4 181 8.210 20.549 9.165 0.00 0.00 4AKE -ATOM 2825 CD1 TYR 4 181 7.025 21.306 9.205 0.00 0.00 4AKE -ATOM 2826 HD1 TYR 4 181 6.413 21.311 10.094 0.00 0.00 4AKE -ATOM 2827 CE1 TYR 4 181 6.602 22.024 8.081 0.00 0.00 4AKE -ATOM 2828 HE1 TYR 4 181 5.686 22.593 8.107 0.00 0.00 4AKE -ATOM 2829 CZ TYR 4 181 7.341 21.962 6.898 0.00 0.00 4AKE -ATOM 2830 OH TYR 4 181 6.847 22.602 5.756 0.00 0.00 4AKE -ATOM 2831 HH TYR 4 181 7.460 22.409 4.995 0.00 0.00 4AKE -ATOM 2832 CD2 TYR 4 181 8.964 20.531 7.978 0.00 0.00 4AKE -ATOM 2833 HD2 TYR 4 181 9.865 19.942 7.919 0.00 0.00 4AKE -ATOM 2834 CE2 TYR 4 181 8.525 21.226 6.843 0.00 0.00 4AKE -ATOM 2835 HE2 TYR 4 181 9.081 21.177 5.914 0.00 0.00 4AKE -ATOM 2836 C TYR 4 181 8.206 21.282 12.255 0.00 0.00 4AKE -ATOM 2837 O TYR 4 181 8.353 22.498 12.333 0.00 0.00 4AKE -ATOM 2838 N TYR 4 182 7.141 20.695 12.827 0.00 0.00 4AKE -ATOM 2839 HN TYR 4 182 7.021 19.700 12.781 0.00 0.00 4AKE -ATOM 2840 CA TYR 4 182 6.076 21.463 13.448 0.00 0.00 4AKE -ATOM 2841 HA TYR 4 182 5.922 22.360 12.862 0.00 0.00 4AKE -ATOM 2842 CB TYR 4 182 4.769 20.654 13.494 0.00 0.00 4AKE -ATOM 2843 HB1 TYR 4 182 4.012 21.152 14.134 0.00 0.00 4AKE -ATOM 2844 HB2 TYR 4 182 4.966 19.631 13.877 0.00 0.00 4AKE -ATOM 2845 CG TYR 4 182 4.207 20.569 12.111 0.00 0.00 4AKE -ATOM 2846 CD1 TYR 4 182 3.766 21.736 11.464 0.00 0.00 4AKE -ATOM 2847 HD1 TYR 4 182 3.787 22.683 11.985 0.00 0.00 4AKE -ATOM 2848 CE1 TYR 4 182 3.338 21.689 10.133 0.00 0.00 4AKE -ATOM 2849 HE1 TYR 4 182 3.026 22.594 9.635 0.00 0.00 4AKE -ATOM 2850 CZ TYR 4 182 3.330 20.470 9.453 0.00 0.00 4AKE -ATOM 2851 OH TYR 4 182 2.933 20.436 8.110 0.00 0.00 4AKE -ATOM 2852 HH TYR 4 182 3.043 21.316 7.743 0.00 0.00 4AKE -ATOM 2853 CD2 TYR 4 182 4.166 19.346 11.428 0.00 0.00 4AKE -ATOM 2854 HD2 TYR 4 182 4.499 18.446 11.923 0.00 0.00 4AKE -ATOM 2855 CE2 TYR 4 182 3.729 19.294 10.098 0.00 0.00 4AKE -ATOM 2856 HE2 TYR 4 182 3.727 18.357 9.563 0.00 0.00 4AKE -ATOM 2857 C TYR 4 182 6.394 21.986 14.832 0.00 0.00 4AKE -ATOM 2858 O TYR 4 182 5.824 22.993 15.251 0.00 0.00 4AKE -ATOM 2859 N SER 4 183 7.357 21.375 15.550 0.00 0.00 4AKE -ATOM 2860 HN SER 4 183 7.720 20.488 15.262 0.00 0.00 4AKE -ATOM 2861 CA SER 4 183 7.970 21.985 16.732 0.00 0.00 4AKE -ATOM 2862 HA SER 4 183 7.196 22.184 17.460 0.00 0.00 4AKE -ATOM 2863 CB SER 4 183 9.055 21.094 17.388 0.00 0.00 4AKE -ATOM 2864 HB1 SER 4 183 9.498 21.623 18.265 0.00 0.00 4AKE -ATOM 2865 HB2 SER 4 183 9.875 20.881 16.668 0.00 0.00 4AKE -ATOM 2866 OG SER 4 183 8.485 19.865 17.842 0.00 0.00 4AKE -ATOM 2867 HG1 SER 4 183 8.254 19.337 17.058 0.00 0.00 4AKE -ATOM 2868 C SER 4 183 8.604 23.318 16.375 0.00 0.00 4AKE -ATOM 2869 O SER 4 183 8.362 24.335 17.011 0.00 0.00 4AKE -ATOM 2870 N LYS 4 184 9.345 23.349 15.249 0.00 0.00 4AKE -ATOM 2871 HN LYS 4 184 9.522 22.506 14.747 0.00 0.00 4AKE -ATOM 2872 CA LYS 4 184 9.942 24.549 14.699 0.00 0.00 4AKE -ATOM 2873 HA LYS 4 184 10.567 24.968 15.479 0.00 0.00 4AKE -ATOM 2874 CB LYS 4 184 10.818 24.163 13.487 0.00 0.00 4AKE -ATOM 2875 HB1 LYS 4 184 10.268 24.315 12.531 0.00 0.00 4AKE -ATOM 2876 HB2 LYS 4 184 11.053 23.079 13.548 0.00 0.00 4AKE -ATOM 2877 CG LYS 4 184 12.135 24.928 13.492 0.00 0.00 4AKE -ATOM 2878 HG1 LYS 4 184 12.637 24.709 14.467 0.00 0.00 4AKE -ATOM 2879 HG2 LYS 4 184 11.893 26.016 13.465 0.00 0.00 4AKE -ATOM 2880 CD LYS 4 184 13.033 24.537 12.314 0.00 0.00 4AKE -ATOM 2881 HD1 LYS 4 184 12.404 24.470 11.394 0.00 0.00 4AKE -ATOM 2882 HD2 LYS 4 184 13.452 23.520 12.492 0.00 0.00 4AKE -ATOM 2883 CE LYS 4 184 14.137 25.561 12.081 0.00 0.00 4AKE -ATOM 2884 HE1 LYS 4 184 13.687 26.525 11.751 0.00 0.00 4AKE -ATOM 2885 HE2 LYS 4 184 14.859 25.212 11.313 0.00 0.00 4AKE -ATOM 2886 NZ LYS 4 184 14.840 25.791 13.362 0.00 0.00 4AKE -ATOM 2887 HZ1 LYS 4 184 15.300 24.914 13.677 0.00 0.00 4AKE -ATOM 2888 HZ2 LYS 4 184 14.132 26.047 14.089 0.00 0.00 4AKE -ATOM 2889 HZ3 LYS 4 184 15.536 26.555 13.280 0.00 0.00 4AKE -ATOM 2890 C LYS 4 184 8.954 25.640 14.279 0.00 0.00 4AKE -ATOM 2891 O LYS 4 184 9.190 26.832 14.475 0.00 0.00 4AKE -ATOM 2892 N GLU 4 185 7.801 25.259 13.691 0.00 0.00 4AKE -ATOM 2893 HN GLU 4 185 7.676 24.303 13.433 0.00 0.00 4AKE -ATOM 2894 CA GLU 4 185 6.715 26.185 13.398 0.00 0.00 4AKE -ATOM 2895 HA GLU 4 185 7.123 27.019 12.842 0.00 0.00 4AKE -ATOM 2896 CB GLU 4 185 5.590 25.526 12.555 0.00 0.00 4AKE -ATOM 2897 HB1 GLU 4 185 4.786 26.277 12.372 0.00 0.00 4AKE -ATOM 2898 HB2 GLU 4 185 5.146 24.698 13.152 0.00 0.00 4AKE -ATOM 2899 CG GLU 4 185 6.023 24.946 11.181 0.00 0.00 4AKE -ATOM 2900 HG1 GLU 4 185 5.157 24.421 10.726 0.00 0.00 4AKE -ATOM 2901 HG2 GLU 4 185 6.838 24.206 11.315 0.00 0.00 4AKE -ATOM 2902 CD GLU 4 185 6.494 25.967 10.158 0.00 0.00 4AKE -ATOM 2903 OE1 GLU 4 185 5.721 26.882 9.763 0.00 0.00 4AKE -ATOM 2904 OE2 GLU 4 185 7.624 25.808 9.627 0.00 0.00 4AKE -ATOM 2905 C GLU 4 185 6.085 26.762 14.669 0.00 0.00 4AKE -ATOM 2906 O GLU 4 185 5.751 27.940 14.732 0.00 0.00 4AKE -ATOM 2907 N ALA 4 186 5.925 25.944 15.731 0.00 0.00 4AKE -ATOM 2908 HN ALA 4 186 6.180 24.978 15.667 0.00 0.00 4AKE -ATOM 2909 CA ALA 4 186 5.420 26.382 17.021 0.00 0.00 4AKE -ATOM 2910 HA ALA 4 186 4.529 26.968 16.848 0.00 0.00 4AKE -ATOM 2911 CB ALA 4 186 5.049 25.155 17.874 0.00 0.00 4AKE -ATOM 2912 HB1 ALA 4 186 5.948 24.532 18.075 0.00 0.00 4AKE -ATOM 2913 HB2 ALA 4 186 4.308 24.538 17.326 0.00 0.00 4AKE -ATOM 2914 HB3 ALA 4 186 4.608 25.473 18.842 0.00 0.00 4AKE -ATOM 2915 C ALA 4 186 6.381 27.288 17.788 0.00 0.00 4AKE -ATOM 2916 O ALA 4 186 5.950 28.241 18.436 0.00 0.00 4AKE -ATOM 2917 N GLU 4 187 7.701 27.031 17.695 0.00 0.00 4AKE -ATOM 2918 HN GLU 4 187 8.006 26.167 17.283 0.00 0.00 4AKE -ATOM 2919 CA GLU 4 187 8.775 27.911 18.141 0.00 0.00 4AKE -ATOM 2920 HA GLU 4 187 8.665 28.087 19.201 0.00 0.00 4AKE -ATOM 2921 CB GLU 4 187 10.149 27.258 17.839 0.00 0.00 4AKE -ATOM 2922 HB1 GLU 4 187 10.952 28.028 17.795 0.00 0.00 4AKE -ATOM 2923 HB2 GLU 4 187 10.089 26.782 16.837 0.00 0.00 4AKE -ATOM 2924 CG GLU 4 187 10.618 26.192 18.859 0.00 0.00 4AKE -ATOM 2925 HG1 GLU 4 187 9.792 25.492 19.100 0.00 0.00 4AKE -ATOM 2926 HG2 GLU 4 187 10.946 26.679 19.798 0.00 0.00 4AKE -ATOM 2927 CD GLU 4 187 11.783 25.365 18.306 0.00 0.00 4AKE -ATOM 2928 OE1 GLU 4 187 12.611 25.906 17.517 0.00 0.00 4AKE -ATOM 2929 OE2 GLU 4 187 11.842 24.155 18.639 0.00 0.00 4AKE -ATOM 2930 C GLU 4 187 8.745 29.281 17.463 0.00 0.00 4AKE -ATOM 2931 O GLU 4 187 8.930 30.315 18.101 0.00 0.00 4AKE -ATOM 2932 N ALA 4 188 8.496 29.322 16.138 0.00 0.00 4AKE -ATOM 2933 HN ALA 4 188 8.433 28.467 15.624 0.00 0.00 4AKE -ATOM 2934 CA ALA 4 188 8.306 30.558 15.400 0.00 0.00 4AKE -ATOM 2935 HA ALA 4 188 9.114 31.231 15.651 0.00 0.00 4AKE -ATOM 2936 CB ALA 4 188 8.336 30.253 13.887 0.00 0.00 4AKE -ATOM 2937 HB1 ALA 4 188 7.504 29.574 13.608 0.00 0.00 4AKE -ATOM 2938 HB2 ALA 4 188 9.294 29.760 13.621 0.00 0.00 4AKE -ATOM 2939 HB3 ALA 4 188 8.237 31.191 13.299 0.00 0.00 4AKE -ATOM 2940 C ALA 4 188 7.008 31.286 15.760 0.00 0.00 4AKE -ATOM 2941 O ALA 4 188 6.953 32.515 15.798 0.00 0.00 4AKE -ATOM 2942 N GLY 4 189 5.936 30.521 16.045 0.00 0.00 4AKE -ATOM 2943 HN GLY 4 189 6.053 29.528 16.010 0.00 0.00 4AKE -ATOM 2944 CA GLY 4 189 4.651 31.042 16.503 0.00 0.00 4AKE -ATOM 2945 HA1 GLY 4 189 4.709 32.114 16.626 0.00 0.00 4AKE -ATOM 2946 HA2 GLY 4 189 4.413 30.528 17.422 0.00 0.00 4AKE -ATOM 2947 C GLY 4 189 3.527 30.778 15.545 0.00 0.00 4AKE -ATOM 2948 O GLY 4 189 2.392 31.194 15.769 0.00 0.00 4AKE -ATOM 2949 N ASN 4 190 3.799 30.054 14.449 0.00 0.00 4AKE -ATOM 2950 HN ASN 4 190 4.730 29.705 14.335 0.00 0.00 4AKE -ATOM 2951 CA ASN 4 190 2.871 29.832 13.353 0.00 0.00 4AKE -ATOM 2952 HA ASN 4 190 2.205 30.684 13.276 0.00 0.00 4AKE -ATOM 2953 CB ASN 4 190 3.630 29.630 12.011 0.00 0.00 4AKE -ATOM 2954 HB1 ASN 4 190 2.921 29.305 11.220 0.00 0.00 4AKE -ATOM 2955 HB2 ASN 4 190 4.409 28.848 12.128 0.00 0.00 4AKE -ATOM 2956 CG ASN 4 190 4.316 30.919 11.566 0.00 0.00 4AKE -ATOM 2957 OD1 ASN 4 190 5.115 31.539 12.246 0.00 0.00 4AKE -ATOM 2958 ND2 ASN 4 190 4.006 31.347 10.314 0.00 0.00 4AKE -ATOM 2959 HD21 ASN 4 190 4.436 32.203 10.042 0.00 0.00 4AKE -ATOM 2960 HD22 ASN 4 190 3.372 30.829 9.756 0.00 0.00 4AKE -ATOM 2961 C ASN 4 190 1.974 28.619 13.571 0.00 0.00 4AKE -ATOM 2962 O ASN 4 190 1.207 28.238 12.692 0.00 0.00 4AKE -ATOM 2963 N THR 4 191 2.047 27.980 14.753 0.00 0.00 4AKE -ATOM 2964 HN THR 4 191 2.664 28.316 15.461 0.00 0.00 4AKE -ATOM 2965 CA THR 4 191 1.127 26.918 15.125 0.00 0.00 4AKE -ATOM 2966 HA THR 4 191 0.127 27.286 14.937 0.00 0.00 4AKE -ATOM 2967 CB THR 4 191 1.324 25.611 14.352 0.00 0.00 4AKE -ATOM 2968 HB THR 4 191 1.561 25.867 13.292 0.00 0.00 4AKE -ATOM 2969 OG1 THR 4 191 0.127 24.849 14.354 0.00 0.00 4AKE -ATOM 2970 HG1 THR 4 191 -0.499 25.379 13.826 0.00 0.00 4AKE -ATOM 2971 CG2 THR 4 191 2.470 24.736 14.894 0.00 0.00 4AKE -ATOM 2972 HG21 THR 4 191 2.206 24.285 15.873 0.00 0.00 4AKE -ATOM 2973 HG22 THR 4 191 3.392 25.339 15.015 0.00 0.00 4AKE -ATOM 2974 HG23 THR 4 191 2.683 23.906 14.190 0.00 0.00 4AKE -ATOM 2975 C THR 4 191 1.232 26.672 16.614 0.00 0.00 4AKE -ATOM 2976 O THR 4 191 2.092 27.223 17.294 0.00 0.00 4AKE -ATOM 2977 N LYS 4 192 0.355 25.830 17.184 0.00 0.00 4AKE -ATOM 2978 HN LYS 4 192 -0.396 25.455 16.635 0.00 0.00 4AKE -ATOM 2979 CA LYS 4 192 0.450 25.396 18.558 0.00 0.00 4AKE -ATOM 2980 HA LYS 4 192 1.297 25.872 19.033 0.00 0.00 4AKE -ATOM 2981 CB LYS 4 192 -0.832 25.790 19.317 0.00 0.00 4AKE -ATOM 2982 HB1 LYS 4 192 -1.663 25.088 19.084 0.00 0.00 4AKE -ATOM 2983 HB2 LYS 4 192 -1.142 26.774 18.892 0.00 0.00 4AKE -ATOM 2984 CG LYS 4 192 -0.655 25.963 20.831 0.00 0.00 4AKE -ATOM 2985 HG1 LYS 4 192 0.392 26.286 21.038 0.00 0.00 4AKE -ATOM 2986 HG2 LYS 4 192 -0.823 24.989 21.344 0.00 0.00 4AKE -ATOM 2987 CD LYS 4 192 -1.622 27.046 21.330 0.00 0.00 4AKE -ATOM 2988 HD1 LYS 4 192 -2.662 26.710 21.107 0.00 0.00 4AKE -ATOM 2989 HD2 LYS 4 192 -1.423 27.954 20.709 0.00 0.00 4AKE -ATOM 2990 CE LYS 4 192 -1.476 27.396 22.806 0.00 0.00 4AKE -ATOM 2991 HE1 LYS 4 192 -0.425 27.681 23.039 0.00 0.00 4AKE -ATOM 2992 HE2 LYS 4 192 -1.777 26.542 23.451 0.00 0.00 4AKE -ATOM 2993 NZ LYS 4 192 -2.351 28.551 23.102 0.00 0.00 4AKE -ATOM 2994 HZ1 LYS 4 192 -3.335 28.298 22.867 0.00 0.00 4AKE -ATOM 2995 HZ2 LYS 4 192 -2.062 29.354 22.505 0.00 0.00 4AKE -ATOM 2996 HZ3 LYS 4 192 -2.285 28.816 24.104 0.00 0.00 4AKE -ATOM 2997 C LYS 4 192 0.682 23.900 18.612 0.00 0.00 4AKE -ATOM 2998 O LYS 4 192 -0.128 23.102 18.150 0.00 0.00 4AKE -ATOM 2999 N TYR 4 193 1.823 23.466 19.171 0.00 0.00 4AKE -ATOM 3000 HN TYR 4 193 2.484 24.089 19.572 0.00 0.00 4AKE -ATOM 3001 CA TYR 4 193 2.171 22.061 19.220 0.00 0.00 4AKE -ATOM 3002 HA TYR 4 193 1.633 21.524 18.449 0.00 0.00 4AKE -ATOM 3003 CB TYR 4 193 3.696 21.899 18.987 0.00 0.00 4AKE -ATOM 3004 HB1 TYR 4 193 4.287 22.141 19.896 0.00 0.00 4AKE -ATOM 3005 HB2 TYR 4 193 4.013 22.589 18.178 0.00 0.00 4AKE -ATOM 3006 CG TYR 4 193 4.038 20.514 18.526 0.00 0.00 4AKE -ATOM 3007 CD1 TYR 4 193 4.312 19.485 19.442 0.00 0.00 4AKE -ATOM 3008 HD1 TYR 4 193 4.290 19.685 20.502 0.00 0.00 4AKE -ATOM 3009 CE1 TYR 4 193 4.614 18.194 18.984 0.00 0.00 4AKE -ATOM 3010 HE1 TYR 4 193 4.824 17.404 19.690 0.00 0.00 4AKE -ATOM 3011 CZ TYR 4 193 4.647 17.933 17.609 0.00 0.00 4AKE -ATOM 3012 OH TYR 4 193 4.943 16.659 17.103 0.00 0.00 4AKE -ATOM 3013 HH TYR 4 193 5.143 16.077 17.882 0.00 0.00 4AKE -ATOM 3014 CD2 TYR 4 193 4.078 20.237 17.152 0.00 0.00 4AKE -ATOM 3015 HD2 TYR 4 193 3.878 21.027 16.444 0.00 0.00 4AKE -ATOM 3016 CE2 TYR 4 193 4.377 18.948 16.698 0.00 0.00 4AKE -ATOM 3017 HE2 TYR 4 193 4.402 18.715 15.648 0.00 0.00 4AKE -ATOM 3018 C TYR 4 193 1.769 21.476 20.563 0.00 0.00 4AKE -ATOM 3019 O TYR 4 193 2.018 22.067 21.613 0.00 0.00 4AKE -ATOM 3020 N ALA 4 194 1.133 20.295 20.568 0.00 0.00 4AKE -ATOM 3021 HN ALA 4 194 0.863 19.842 19.712 0.00 0.00 4AKE -ATOM 3022 CA ALA 4 194 0.919 19.568 21.793 0.00 0.00 4AKE -ATOM 3023 HA ALA 4 194 1.710 19.813 22.492 0.00 0.00 4AKE -ATOM 3024 CB ALA 4 194 -0.440 19.899 22.436 0.00 0.00 4AKE -ATOM 3025 HB1 ALA 4 194 -1.269 19.619 21.755 0.00 0.00 4AKE -ATOM 3026 HB2 ALA 4 194 -0.503 20.989 22.636 0.00 0.00 4AKE -ATOM 3027 HB3 ALA 4 194 -0.570 19.356 23.396 0.00 0.00 4AKE -ATOM 3028 C ALA 4 194 1.035 18.082 21.541 0.00 0.00 4AKE -ATOM 3029 O ALA 4 194 0.714 17.565 20.476 0.00 0.00 4AKE -ATOM 3030 N LYS 4 195 1.525 17.362 22.553 0.00 0.00 4AKE -ATOM 3031 HN LYS 4 195 1.748 17.783 23.423 0.00 0.00 4AKE -ATOM 3032 CA LYS 4 195 1.741 15.943 22.502 0.00 0.00 4AKE -ATOM 3033 HA LYS 4 195 1.490 15.537 21.533 0.00 0.00 4AKE -ATOM 3034 CB LYS 4 195 3.222 15.694 22.832 0.00 0.00 4AKE -ATOM 3035 HB1 LYS 4 195 3.439 16.112 23.840 0.00 0.00 4AKE -ATOM 3036 HB2 LYS 4 195 3.840 16.254 22.091 0.00 0.00 4AKE -ATOM 3037 CG LYS 4 195 3.684 14.242 22.795 0.00 0.00 4AKE -ATOM 3038 HG1 LYS 4 195 3.641 13.852 21.749 0.00 0.00 4AKE -ATOM 3039 HG2 LYS 4 195 3.025 13.591 23.415 0.00 0.00 4AKE -ATOM 3040 CD LYS 4 195 5.128 14.162 23.309 0.00 0.00 4AKE -ATOM 3041 HD1 LYS 4 195 5.140 14.529 24.359 0.00 0.00 4AKE -ATOM 3042 HD2 LYS 4 195 5.767 14.820 22.678 0.00 0.00 4AKE -ATOM 3043 CE LYS 4 195 5.625 12.732 23.237 0.00 0.00 4AKE -ATOM 3044 HE1 LYS 4 195 5.689 12.368 22.187 0.00 0.00 4AKE -ATOM 3045 HE2 LYS 4 195 4.898 12.115 23.809 0.00 0.00 4AKE -ATOM 3046 NZ LYS 4 195 6.935 12.535 23.869 0.00 0.00 4AKE -ATOM 3047 HZ1 LYS 4 195 6.874 12.793 24.870 0.00 0.00 4AKE -ATOM 3048 HZ2 LYS 4 195 7.642 13.094 23.356 0.00 0.00 4AKE -ATOM 3049 HZ3 LYS 4 195 7.120 11.505 23.783 0.00 0.00 4AKE -ATOM 3050 C LYS 4 195 0.843 15.305 23.536 0.00 0.00 4AKE -ATOM 3051 O LYS 4 195 0.766 15.774 24.671 0.00 0.00 4AKE -ATOM 3052 N VAL 4 196 0.120 14.240 23.160 0.00 0.00 4AKE -ATOM 3053 HN VAL 4 196 0.203 13.870 22.227 0.00 0.00 4AKE -ATOM 3054 CA VAL 4 196 -0.736 13.505 24.067 0.00 0.00 4AKE -ATOM 3055 HA VAL 4 196 -0.730 13.982 25.036 0.00 0.00 4AKE -ATOM 3056 CB VAL 4 196 -2.201 13.421 23.621 0.00 0.00 4AKE -ATOM 3057 HB VAL 4 196 -2.798 12.950 24.439 0.00 0.00 4AKE -ATOM 3058 CG1 VAL 4 196 -2.732 14.849 23.393 0.00 0.00 4AKE -ATOM 3059 HG11 VAL 4 196 -2.232 15.311 22.514 0.00 0.00 4AKE -ATOM 3060 HG12 VAL 4 196 -2.543 15.486 24.282 0.00 0.00 4AKE -ATOM 3061 HG13 VAL 4 196 -3.824 14.821 23.197 0.00 0.00 4AKE -ATOM 3062 CG2 VAL 4 196 -2.390 12.579 22.344 0.00 0.00 4AKE -ATOM 3063 HG21 VAL 4 196 -2.072 11.526 22.502 0.00 0.00 4AKE -ATOM 3064 HG22 VAL 4 196 -1.806 13.006 21.503 0.00 0.00 4AKE -ATOM 3065 HG23 VAL 4 196 -3.460 12.572 22.051 0.00 0.00 4AKE -ATOM 3066 C VAL 4 196 -0.162 12.123 24.271 0.00 0.00 4AKE -ATOM 3067 O VAL 4 196 0.458 11.541 23.381 0.00 0.00 4AKE -ATOM 3068 N ASP 4 197 -0.381 11.552 25.468 0.00 0.00 4AKE -ATOM 3069 HN ASP 4 197 -0.863 12.029 26.191 0.00 0.00 4AKE -ATOM 3070 CA ASP 4 197 -0.123 10.158 25.736 0.00 0.00 4AKE -ATOM 3071 HA ASP 4 197 0.811 9.860 25.273 0.00 0.00 4AKE -ATOM 3072 CB ASP 4 197 -0.030 9.952 27.270 0.00 0.00 4AKE -ATOM 3073 HB1 ASP 4 197 -0.969 10.282 27.757 0.00 0.00 4AKE -ATOM 3074 HB2 ASP 4 197 0.813 10.552 27.669 0.00 0.00 4AKE -ATOM 3075 CG ASP 4 197 0.208 8.514 27.694 0.00 0.00 4AKE -ATOM 3076 OD1 ASP 4 197 0.223 7.599 26.830 0.00 0.00 4AKE -ATOM 3077 OD2 ASP 4 197 0.325 8.318 28.925 0.00 0.00 4AKE -ATOM 3078 C ASP 4 197 -1.251 9.358 25.094 0.00 0.00 4AKE -ATOM 3079 O ASP 4 197 -2.420 9.448 25.471 0.00 0.00 4AKE -ATOM 3080 N GLY 4 198 -0.918 8.573 24.058 0.00 0.00 4AKE -ATOM 3081 HN GLY 4 198 0.048 8.504 23.775 0.00 0.00 4AKE -ATOM 3082 CA GLY 4 198 -1.889 7.775 23.343 0.00 0.00 4AKE -ATOM 3083 HA1 GLY 4 198 -1.532 7.681 22.330 0.00 0.00 4AKE -ATOM 3084 HA2 GLY 4 198 -2.865 8.237 23.404 0.00 0.00 4AKE -ATOM 3085 C GLY 4 198 -2.007 6.389 23.903 0.00 0.00 4AKE -ATOM 3086 O GLY 4 198 -2.659 5.538 23.298 0.00 0.00 4AKE -ATOM 3087 N THR 4 199 -1.367 6.101 25.058 0.00 0.00 4AKE -ATOM 3088 HN THR 4 199 -0.798 6.798 25.527 0.00 0.00 4AKE -ATOM 3089 CA THR 4 199 -1.472 4.816 25.746 0.00 0.00 4AKE -ATOM 3090 HA THR 4 199 -1.641 4.057 25.004 0.00 0.00 4AKE -ATOM 3091 CB THR 4 199 -0.236 4.361 26.518 0.00 0.00 4AKE -ATOM 3092 HB THR 4 199 -0.392 3.306 26.853 0.00 0.00 4AKE -ATOM 3093 OG1 THR 4 199 0.065 5.114 27.679 0.00 0.00 4AKE -ATOM 3094 HG1 THR 4 199 0.214 6.061 27.418 0.00 0.00 4AKE -ATOM 3095 CG2 THR 4 199 0.979 4.407 25.593 0.00 0.00 4AKE -ATOM 3096 HG21 THR 4 199 1.205 5.456 25.297 0.00 0.00 4AKE -ATOM 3097 HG22 THR 4 199 0.792 3.808 24.680 0.00 0.00 4AKE -ATOM 3098 HG23 THR 4 199 1.870 4.002 26.119 0.00 0.00 4AKE -ATOM 3099 C THR 4 199 -2.660 4.755 26.664 0.00 0.00 4AKE -ATOM 3100 O THR 4 199 -3.188 3.670 26.910 0.00 0.00 4AKE -ATOM 3101 N LYS 4 200 -3.124 5.924 27.142 0.00 0.00 4AKE -ATOM 3102 HN LYS 4 200 -2.619 6.762 26.942 0.00 0.00 4AKE -ATOM 3103 CA LYS 4 200 -4.283 6.077 27.992 0.00 0.00 4AKE -ATOM 3104 HA LYS 4 200 -4.053 5.579 28.921 0.00 0.00 4AKE -ATOM 3105 CB LYS 4 200 -4.538 7.576 28.255 0.00 0.00 4AKE -ATOM 3106 HB1 LYS 4 200 -5.535 7.722 28.732 0.00 0.00 4AKE -ATOM 3107 HB2 LYS 4 200 -4.552 8.118 27.285 0.00 0.00 4AKE -ATOM 3108 CG LYS 4 200 -3.521 8.254 29.171 0.00 0.00 4AKE -ATOM 3109 HG1 LYS 4 200 -2.513 8.275 28.699 0.00 0.00 4AKE -ATOM 3110 HG2 LYS 4 200 -3.444 7.688 30.128 0.00 0.00 4AKE -ATOM 3111 CD LYS 4 200 -4.022 9.668 29.462 0.00 0.00 4AKE -ATOM 3112 HD1 LYS 4 200 -5.008 9.558 29.973 0.00 0.00 4AKE -ATOM 3113 HD2 LYS 4 200 -4.194 10.196 28.493 0.00 0.00 4AKE -ATOM 3114 CE LYS 4 200 -3.098 10.493 30.338 0.00 0.00 4AKE -ATOM 3115 HE1 LYS 4 200 -2.159 10.746 29.799 0.00 0.00 4AKE -ATOM 3116 HE2 LYS 4 200 -2.860 9.964 31.287 0.00 0.00 4AKE -ATOM 3117 NZ LYS 4 200 -3.822 11.725 30.659 0.00 0.00 4AKE -ATOM 3118 HZ1 LYS 4 200 -4.680 11.499 31.196 0.00 0.00 4AKE -ATOM 3119 HZ2 LYS 4 200 -4.152 12.154 29.738 0.00 0.00 4AKE -ATOM 3120 HZ3 LYS 4 200 -3.240 12.432 31.126 0.00 0.00 4AKE -ATOM 3121 C LYS 4 200 -5.587 5.506 27.421 0.00 0.00 4AKE -ATOM 3122 O LYS 4 200 -5.705 5.239 26.219 0.00 0.00 4AKE -ATOM 3123 N PRO 4 201 -6.627 5.338 28.235 0.00 0.00 4AKE -ATOM 3124 CD PRO 4 201 -6.527 5.166 29.692 0.00 0.00 4AKE -ATOM 3125 HD1 PRO 4 201 -6.555 6.164 30.189 0.00 0.00 4AKE -ATOM 3126 HD2 PRO 4 201 -5.605 4.622 29.994 0.00 0.00 4AKE -ATOM 3127 CA PRO 4 201 -7.944 4.986 27.731 0.00 0.00 4AKE -ATOM 3128 HA PRO 4 201 -7.848 4.062 27.181 0.00 0.00 4AKE -ATOM 3129 CB PRO 4 201 -8.783 4.854 29.015 0.00 0.00 4AKE -ATOM 3130 HB1 PRO 4 201 -9.642 4.166 28.901 0.00 0.00 4AKE -ATOM 3131 HB2 PRO 4 201 -9.140 5.854 29.355 0.00 0.00 4AKE -ATOM 3132 CG PRO 4 201 -7.773 4.363 30.055 0.00 0.00 4AKE -ATOM 3133 HG1 PRO 4 201 -8.093 4.565 31.101 0.00 0.00 4AKE -ATOM 3134 HG2 PRO 4 201 -7.569 3.279 29.923 0.00 0.00 4AKE -ATOM 3135 C PRO 4 201 -8.517 6.041 26.797 0.00 0.00 4AKE -ATOM 3136 O PRO 4 201 -8.275 7.230 26.977 0.00 0.00 4AKE -ATOM 3137 N VAL 4 202 -9.314 5.632 25.793 0.00 0.00 4AKE -ATOM 3138 HN VAL 4 202 -9.448 4.657 25.667 0.00 0.00 4AKE -ATOM 3139 CA VAL 4 202 -9.887 6.484 24.750 0.00 0.00 4AKE -ATOM 3140 HA VAL 4 202 -9.072 6.866 24.149 0.00 0.00 4AKE -ATOM 3141 CB VAL 4 202 -10.785 5.612 23.867 0.00 0.00 4AKE -ATOM 3142 HB VAL 4 202 -11.499 5.048 24.510 0.00 0.00 4AKE -ATOM 3143 CG1 VAL 4 202 -11.593 6.436 22.849 0.00 0.00 4AKE -ATOM 3144 HG11 VAL 4 202 -10.915 7.074 22.244 0.00 0.00 4AKE -ATOM 3145 HG12 VAL 4 202 -12.342 7.086 23.345 0.00 0.00 4AKE -ATOM 3146 HG13 VAL 4 202 -12.133 5.758 22.152 0.00 0.00 4AKE -ATOM 3147 CG2 VAL 4 202 -9.899 4.599 23.109 0.00 0.00 4AKE -ATOM 3148 HG21 VAL 4 202 -9.328 3.940 23.794 0.00 0.00 4AKE -ATOM 3149 HG22 VAL 4 202 -9.177 5.140 22.459 0.00 0.00 4AKE -ATOM 3150 HG23 VAL 4 202 -10.530 3.959 22.455 0.00 0.00 4AKE -ATOM 3151 C VAL 4 202 -10.625 7.718 25.287 0.00 0.00 4AKE -ATOM 3152 O VAL 4 202 -10.499 8.838 24.796 0.00 0.00 4AKE -ATOM 3153 N ALA 4 203 -11.390 7.556 26.383 0.00 0.00 4AKE -ATOM 3154 HN ALA 4 203 -11.460 6.658 26.799 0.00 0.00 4AKE -ATOM 3155 CA ALA 4 203 -12.064 8.652 27.050 0.00 0.00 4AKE -ATOM 3156 HA ALA 4 203 -12.583 9.231 26.298 0.00 0.00 4AKE -ATOM 3157 CB ALA 4 203 -13.094 8.076 28.038 0.00 0.00 4AKE -ATOM 3158 HB1 ALA 4 203 -12.586 7.495 28.838 0.00 0.00 4AKE -ATOM 3159 HB2 ALA 4 203 -13.799 7.404 27.505 0.00 0.00 4AKE -ATOM 3160 HB3 ALA 4 203 -13.677 8.894 28.512 0.00 0.00 4AKE -ATOM 3161 C ALA 4 203 -11.130 9.628 27.776 0.00 0.00 4AKE -ATOM 3162 O ALA 4 203 -11.419 10.819 27.883 0.00 0.00 4AKE -ATOM 3163 N GLU 4 204 -9.969 9.161 28.262 0.00 0.00 4AKE -ATOM 3164 HN GLU 4 204 -9.692 8.212 28.131 0.00 0.00 4AKE -ATOM 3165 CA GLU 4 204 -8.961 10.002 28.876 0.00 0.00 4AKE -ATOM 3166 HA GLU 4 204 -9.444 10.737 29.504 0.00 0.00 4AKE -ATOM 3167 CB GLU 4 204 -8.014 9.173 29.755 0.00 0.00 4AKE -ATOM 3168 HB1 GLU 4 204 -7.055 9.722 29.888 0.00 0.00 4AKE -ATOM 3169 HB2 GLU 4 204 -7.777 8.204 29.263 0.00 0.00 4AKE -ATOM 3170 CG GLU 4 204 -8.577 8.917 31.167 0.00 0.00 4AKE -ATOM 3171 HG1 GLU 4 204 -9.485 8.282 31.139 0.00 0.00 4AKE -ATOM 3172 HG2 GLU 4 204 -8.817 9.875 31.670 0.00 0.00 4AKE -ATOM 3173 CD GLU 4 204 -7.521 8.230 32.017 0.00 0.00 4AKE -ATOM 3174 OE1 GLU 4 204 -6.437 8.853 32.190 0.00 0.00 4AKE -ATOM 3175 OE2 GLU 4 204 -7.788 7.096 32.479 0.00 0.00 4AKE -ATOM 3176 C GLU 4 204 -8.165 10.781 27.842 0.00 0.00 4AKE -ATOM 3177 O GLU 4 204 -7.955 11.980 27.999 0.00 0.00 4AKE -ATOM 3178 N VAL 4 205 -7.767 10.144 26.717 0.00 0.00 4AKE -ATOM 3179 HN VAL 4 205 -7.874 9.150 26.646 0.00 0.00 4AKE -ATOM 3180 CA VAL 4 205 -7.171 10.839 25.574 0.00 0.00 4AKE -ATOM 3181 HA VAL 4 205 -6.290 11.353 25.934 0.00 0.00 4AKE -ATOM 3182 CB VAL 4 205 -6.761 9.906 24.434 0.00 0.00 4AKE -ATOM 3183 HB VAL 4 205 -7.663 9.428 23.986 0.00 0.00 4AKE -ATOM 3184 CG1 VAL 4 205 -5.998 10.702 23.351 0.00 0.00 4AKE -ATOM 3185 HG11 VAL 4 205 -5.106 11.190 23.803 0.00 0.00 4AKE -ATOM 3186 HG12 VAL 4 205 -6.630 11.487 22.889 0.00 0.00 4AKE -ATOM 3187 HG13 VAL 4 205 -5.647 10.017 22.553 0.00 0.00 4AKE -ATOM 3188 CG2 VAL 4 205 -5.835 8.803 24.971 0.00 0.00 4AKE -ATOM 3189 HG21 VAL 4 205 -6.337 8.168 25.727 0.00 0.00 4AKE -ATOM 3190 HG22 VAL 4 205 -4.932 9.257 25.435 0.00 0.00 4AKE -ATOM 3191 HG23 VAL 4 205 -5.497 8.142 24.146 0.00 0.00 4AKE -ATOM 3192 C VAL 4 205 -8.115 11.901 25.023 0.00 0.00 4AKE -ATOM 3193 O VAL 4 205 -7.718 13.037 24.753 0.00 0.00 4AKE -ATOM 3194 N ARG 4 206 -9.425 11.588 24.911 0.00 0.00 4AKE -ATOM 3195 HN ARG 4 206 -9.709 10.635 25.061 0.00 0.00 4AKE -ATOM 3196 CA ARG 4 206 -10.474 12.567 24.655 0.00 0.00 4AKE -ATOM 3197 HA ARG 4 206 -10.302 12.975 23.669 0.00 0.00 4AKE -ATOM 3198 CB ARG 4 206 -11.884 11.912 24.694 0.00 0.00 4AKE -ATOM 3199 HB1 ARG 4 206 -12.051 11.499 25.709 0.00 0.00 4AKE -ATOM 3200 HB2 ARG 4 206 -11.905 11.055 23.987 0.00 0.00 4AKE -ATOM 3201 CG ARG 4 206 -13.033 12.891 24.373 0.00 0.00 4AKE -ATOM 3202 HG1 ARG 4 206 -12.976 13.168 23.300 0.00 0.00 4AKE -ATOM 3203 HG2 ARG 4 206 -12.886 13.831 24.954 0.00 0.00 4AKE -ATOM 3204 CD ARG 4 206 -14.438 12.370 24.688 0.00 0.00 4AKE -ATOM 3205 HD1 ARG 4 206 -14.470 11.920 25.706 0.00 0.00 4AKE -ATOM 3206 HD2 ARG 4 206 -14.749 11.619 23.925 0.00 0.00 4AKE -ATOM 3207 NE ARG 4 206 -15.337 13.569 24.668 0.00 0.00 4AKE -ATOM 3208 HE ARG 4 206 -14.939 14.502 24.810 0.00 0.00 4AKE -ATOM 3209 CZ ARG 4 206 -16.644 13.549 24.397 0.00 0.00 4AKE -ATOM 3210 NH1 ARG 4 206 -17.335 12.418 24.301 0.00 0.00 4AKE -ATOM 3211 HH11 ARG 4 206 -16.864 11.566 24.446 0.00 0.00 4AKE -ATOM 3212 HH12 ARG 4 206 -18.281 12.458 24.001 0.00 0.00 4AKE -ATOM 3213 NH2 ARG 4 206 -17.268 14.704 24.222 0.00 0.00 4AKE -ATOM 3214 HH21 ARG 4 206 -18.167 14.711 23.802 0.00 0.00 4AKE -ATOM 3215 HH22 ARG 4 206 -16.711 15.526 24.344 0.00 0.00 4AKE -ATOM 3216 C ARG 4 206 -10.429 13.759 25.611 0.00 0.00 4AKE -ATOM 3217 O ARG 4 206 -10.400 14.905 25.175 0.00 0.00 4AKE -ATOM 3218 N ALA 4 207 -10.382 13.521 26.933 0.00 0.00 4AKE -ATOM 3219 HN ALA 4 207 -10.398 12.578 27.270 0.00 0.00 4AKE -ATOM 3220 CA ALA 4 207 -10.303 14.556 27.946 0.00 0.00 4AKE -ATOM 3221 HA ALA 4 207 -11.145 15.219 27.795 0.00 0.00 4AKE -ATOM 3222 CB ALA 4 207 -10.406 13.905 29.338 0.00 0.00 4AKE -ATOM 3223 HB1 ALA 4 207 -9.529 13.249 29.528 0.00 0.00 4AKE -ATOM 3224 HB2 ALA 4 207 -11.322 13.277 29.392 0.00 0.00 4AKE -ATOM 3225 HB3 ALA 4 207 -10.460 14.678 30.131 0.00 0.00 4AKE -ATOM 3226 C ALA 4 207 -9.048 15.434 27.898 0.00 0.00 4AKE -ATOM 3227 O ALA 4 207 -9.112 16.636 28.151 0.00 0.00 4AKE -ATOM 3228 N ASP 4 208 -7.866 14.868 27.583 0.00 0.00 4AKE -ATOM 3229 HN ASP 4 208 -7.786 13.871 27.487 0.00 0.00 4AKE -ATOM 3230 CA ASP 4 208 -6.654 15.647 27.382 0.00 0.00 4AKE -ATOM 3231 HA ASP 4 208 -6.547 16.343 28.198 0.00 0.00 4AKE -ATOM 3232 CB ASP 4 208 -5.401 14.761 27.324 0.00 0.00 4AKE -ATOM 3233 HB1 ASP 4 208 -4.494 15.371 27.122 0.00 0.00 4AKE -ATOM 3234 HB2 ASP 4 208 -5.496 14.000 26.518 0.00 0.00 4AKE -ATOM 3235 CG ASP 4 208 -5.184 14.059 28.638 0.00 0.00 4AKE -ATOM 3236 OD1 ASP 4 208 -5.491 14.604 29.739 0.00 0.00 4AKE -ATOM 3237 OD2 ASP 4 208 -4.629 12.938 28.566 0.00 0.00 4AKE -ATOM 3238 C ASP 4 208 -6.709 16.484 26.117 0.00 0.00 4AKE -ATOM 3239 O ASP 4 208 -6.301 17.644 26.108 0.00 0.00 4AKE -ATOM 3240 N LEU 4 209 -7.256 15.935 25.021 0.00 0.00 4AKE -ATOM 3241 HN LEU 4 209 -7.535 14.970 25.030 0.00 0.00 4AKE -ATOM 3242 CA LEU 4 209 -7.516 16.679 23.805 0.00 0.00 4AKE -ATOM 3243 HA LEU 4 209 -6.593 17.142 23.486 0.00 0.00 4AKE -ATOM 3244 CB LEU 4 209 -8.068 15.746 22.715 0.00 0.00 4AKE -ATOM 3245 HB1 LEU 4 209 -8.516 16.347 21.891 0.00 0.00 4AKE -ATOM 3246 HB2 LEU 4 209 -8.877 15.120 23.154 0.00 0.00 4AKE -ATOM 3247 CG LEU 4 209 -7.010 14.830 22.090 0.00 0.00 4AKE -ATOM 3248 HG LEU 4 209 -6.520 14.221 22.887 0.00 0.00 4AKE -ATOM 3249 CD1 LEU 4 209 -7.712 13.888 21.118 0.00 0.00 4AKE -ATOM 3250 HD11 LEU 4 209 -8.231 14.467 20.325 0.00 0.00 4AKE -ATOM 3251 HD12 LEU 4 209 -8.458 13.281 21.670 0.00 0.00 4AKE -ATOM 3252 HD13 LEU 4 209 -6.976 13.208 20.645 0.00 0.00 4AKE -ATOM 3253 CD2 LEU 4 209 -5.942 15.646 21.361 0.00 0.00 4AKE -ATOM 3254 HD21 LEU 4 209 -5.284 16.179 22.080 0.00 0.00 4AKE -ATOM 3255 HD22 LEU 4 209 -6.451 16.401 20.727 0.00 0.00 4AKE -ATOM 3256 HD23 LEU 4 209 -5.306 15.000 20.722 0.00 0.00 4AKE -ATOM 3257 C LEU 4 209 -8.492 17.826 23.992 0.00 0.00 4AKE -ATOM 3258 O LEU 4 209 -8.234 18.939 23.555 0.00 0.00 4AKE -ATOM 3259 N GLU 4 210 -9.620 17.574 24.690 0.00 0.00 4AKE -ATOM 3260 HN GLU 4 210 -9.834 16.635 24.967 0.00 0.00 4AKE -ATOM 3261 CA GLU 4 210 -10.594 18.585 25.069 0.00 0.00 4AKE -ATOM 3262 HA GLU 4 210 -10.983 18.989 24.145 0.00 0.00 4AKE -ATOM 3263 CB GLU 4 210 -11.783 17.915 25.839 0.00 0.00 4AKE -ATOM 3264 HB1 GLU 4 210 -11.790 18.219 26.906 0.00 0.00 4AKE -ATOM 3265 HB2 GLU 4 210 -11.662 16.813 25.805 0.00 0.00 4AKE -ATOM 3266 CG GLU 4 210 -13.136 18.265 25.169 0.00 0.00 4AKE -ATOM 3267 HG1 GLU 4 210 -13.025 18.199 24.073 0.00 0.00 4AKE -ATOM 3268 HG2 GLU 4 210 -13.324 19.330 25.418 0.00 0.00 4AKE -ATOM 3269 CD GLU 4 210 -14.398 17.458 25.500 0.00 0.00 4AKE -ATOM 3270 OE1 GLU 4 210 -14.497 16.225 25.249 0.00 0.00 4AKE -ATOM 3271 OE2 GLU 4 210 -15.374 18.166 25.862 0.00 0.00 4AKE -ATOM 3272 C GLU 4 210 -9.962 19.784 25.794 0.00 0.00 4AKE -ATOM 3273 O GLU 4 210 -10.169 20.939 25.432 0.00 0.00 4AKE -ATOM 3274 N LYS 4 211 -9.068 19.525 26.772 0.00 0.00 4AKE -ATOM 3275 HN LYS 4 211 -8.911 18.572 27.026 0.00 0.00 4AKE -ATOM 3276 CA LYS 4 211 -8.263 20.534 27.453 0.00 0.00 4AKE -ATOM 3277 HA LYS 4 211 -8.936 21.228 27.939 0.00 0.00 4AKE -ATOM 3278 CB LYS 4 211 -7.361 19.848 28.508 0.00 0.00 4AKE -ATOM 3279 HB1 LYS 4 211 -6.533 20.521 28.826 0.00 0.00 4AKE -ATOM 3280 HB2 LYS 4 211 -6.895 18.960 28.027 0.00 0.00 4AKE -ATOM 3281 CG LYS 4 211 -8.128 19.406 29.756 0.00 0.00 4AKE -ATOM 3282 HG1 LYS 4 211 -9.078 18.925 29.424 0.00 0.00 4AKE -ATOM 3283 HG2 LYS 4 211 -8.394 20.301 30.361 0.00 0.00 4AKE -ATOM 3284 CD LYS 4 211 -7.315 18.393 30.572 0.00 0.00 4AKE -ATOM 3285 HD1 LYS 4 211 -6.423 18.893 31.010 0.00 0.00 4AKE -ATOM 3286 HD2 LYS 4 211 -6.950 17.630 29.844 0.00 0.00 4AKE -ATOM 3287 CE LYS 4 211 -8.151 17.703 31.644 0.00 0.00 4AKE -ATOM 3288 HE1 LYS 4 211 -9.167 17.475 31.249 0.00 0.00 4AKE -ATOM 3289 HE2 LYS 4 211 -8.252 18.353 32.542 0.00 0.00 4AKE -ATOM 3290 NZ LYS 4 211 -7.505 16.428 32.020 0.00 0.00 4AKE -ATOM 3291 HZ1 LYS 4 211 -6.563 16.608 32.416 0.00 0.00 4AKE -ATOM 3292 HZ2 LYS 4 211 -7.376 15.838 31.164 0.00 0.00 4AKE -ATOM 3293 HZ3 LYS 4 211 -8.090 15.915 32.708 0.00 0.00 4AKE -ATOM 3294 C LYS 4 211 -7.337 21.397 26.587 0.00 0.00 4AKE -ATOM 3295 O LYS 4 211 -7.040 22.531 26.927 0.00 0.00 4AKE -ATOM 3296 N ILE 4 212 -6.817 20.855 25.470 0.00 0.00 4AKE -ATOM 3297 HN ILE 4 212 -7.067 19.928 25.201 0.00 0.00 4AKE -ATOM 3298 CA ILE 4 212 -5.863 21.557 24.621 0.00 0.00 4AKE -ATOM 3299 HA ILE 4 212 -5.241 22.190 25.237 0.00 0.00 4AKE -ATOM 3300 CB ILE 4 212 -4.947 20.529 23.941 0.00 0.00 4AKE -ATOM 3301 HB ILE 4 212 -5.589 19.723 23.511 0.00 0.00 4AKE -ATOM 3302 CG2 ILE 4 212 -4.112 21.156 22.802 0.00 0.00 4AKE -ATOM 3303 HG21 ILE 4 212 -3.561 22.045 23.172 0.00 0.00 4AKE -ATOM 3304 HG22 ILE 4 212 -4.763 21.462 21.955 0.00 0.00 4AKE -ATOM 3305 HG23 ILE 4 212 -3.378 20.421 22.415 0.00 0.00 4AKE -ATOM 3306 CG1 ILE 4 212 -4.015 19.889 25.004 0.00 0.00 4AKE -ATOM 3307 HG11 ILE 4 212 -4.590 19.704 25.939 0.00 0.00 4AKE -ATOM 3308 HG12 ILE 4 212 -3.208 20.612 25.254 0.00 0.00 4AKE -ATOM 3309 CD ILE 4 212 -3.399 18.551 24.573 0.00 0.00 4AKE -ATOM 3310 HD1 ILE 4 212 -2.818 18.653 23.634 0.00 0.00 4AKE -ATOM 3311 HD2 ILE 4 212 -4.200 17.798 24.412 0.00 0.00 4AKE -ATOM 3312 HD3 ILE 4 212 -2.721 18.166 25.366 0.00 0.00 4AKE -ATOM 3313 C ILE 4 212 -6.568 22.501 23.640 0.00 0.00 4AKE -ATOM 3314 O ILE 4 212 -6.027 23.525 23.221 0.00 0.00 4AKE -ATOM 3315 N LEU 4 213 -7.821 22.174 23.256 0.00 0.00 4AKE -ATOM 3316 HN LEU 4 213 -8.261 21.371 23.652 0.00 0.00 4AKE -ATOM 3317 CA LEU 4 213 -8.565 22.897 22.240 0.00 0.00 4AKE -ATOM 3318 HA LEU 4 213 -7.879 23.473 21.639 0.00 0.00 4AKE -ATOM 3319 CB LEU 4 213 -9.298 21.903 21.301 0.00 0.00 4AKE -ATOM 3320 HB1 LEU 4 213 -9.802 22.471 20.489 0.00 0.00 4AKE -ATOM 3321 HB2 LEU 4 213 -10.084 21.373 21.883 0.00 0.00 4AKE -ATOM 3322 CG LEU 4 213 -8.383 20.834 20.662 0.00 0.00 4AKE -ATOM 3323 HG LEU 4 213 -7.903 20.260 21.490 0.00 0.00 4AKE -ATOM 3324 CD1 LEU 4 213 -9.217 19.842 19.837 0.00 0.00 4AKE -ATOM 3325 HD11 LEU 4 213 -9.729 20.372 19.006 0.00 0.00 4AKE -ATOM 3326 HD12 LEU 4 213 -9.989 19.372 20.483 0.00 0.00 4AKE -ATOM 3327 HD13 LEU 4 213 -8.569 19.047 19.415 0.00 0.00 4AKE -ATOM 3328 CD2 LEU 4 213 -7.262 21.437 19.802 0.00 0.00 4AKE -ATOM 3329 HD21 LEU 4 213 -6.699 22.213 20.360 0.00 0.00 4AKE -ATOM 3330 HD22 LEU 4 213 -7.675 21.893 18.879 0.00 0.00 4AKE -ATOM 3331 HD23 LEU 4 213 -6.537 20.650 19.519 0.00 0.00 4AKE -ATOM 3332 C LEU 4 213 -9.570 23.902 22.793 0.00 0.00 4AKE -ATOM 3333 O LEU 4 213 -9.487 25.098 22.459 0.00 0.00 4AKE -ATOM 3334 N GLY 4 214 -10.550 23.466 23.598 0.00 0.00 4AKE -ATOM 3335 HN GLY 4 214 -10.549 22.531 23.973 0.00 0.00 4AKE -ATOM 3336 CA GLY 4 214 -11.723 24.241 23.993 0.00 0.00 4AKE -ATOM 3337 HA1 GLY 4 214 -11.917 25.000 23.245 0.00 0.00 4AKE -ATOM 3338 HA2 GLY 4 214 -11.537 24.649 24.974 0.00 0.00 4AKE -ATOM 3339 C GLY 4 214 -12.977 23.345 24.080 0.00 0.00 4AKE -ATOM 3340 OT1 GLY 4 214 -14.109 23.822 23.833 0.00 0.00 4AKE -ATOM 3341 OT2 GLY 4 214 -12.836 22.125 24.355 0.00 0.00 4AKE -END diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb_4P1.pdb b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb_4P1.pdb deleted file mode 100644 index 673a5538468..00000000000 --- a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.pdb_4P1.pdb +++ /dev/null @@ -1,3341 +0,0 @@ -ATOM 1 N MET 4 1 -11.053 26.680 12.742 0.00 0.00 4AKE -ATOM 2 HT1 MET 4 1 -10.557 27.134 11.954 0.00 0.00 4AKE -ATOM 3 HT2 MET 4 1 -11.565 27.408 13.276 0.00 0.00 4AKE -ATOM 4 HT3 MET 4 1 -11.767 26.028 12.338 0.00 0.00 4AKE -ATOM 5 CA MET 4 1 -10.097 25.954 13.632 0.00 0.00 4AKE -ATOM 6 HA MET 4 1 -9.303 26.646 13.886 0.00 0.00 4AKE -ATOM 7 CB MET 4 1 -10.869 25.530 14.911 0.00 0.00 4AKE -ATOM 8 HB1 MET 4 1 -11.365 24.545 14.758 0.00 0.00 4AKE -ATOM 9 HB2 MET 4 1 -11.686 26.258 15.124 0.00 0.00 4AKE -ATOM 10 CG MET 4 1 -9.993 25.509 16.181 0.00 0.00 4AKE -ATOM 11 HG1 MET 4 1 -10.547 26.033 16.994 0.00 0.00 4AKE -ATOM 12 HG2 MET 4 1 -9.068 26.105 16.010 0.00 0.00 4AKE -ATOM 13 SD MET 4 1 -9.555 23.853 16.769 0.00 0.00 4AKE -ATOM 14 CE MET 4 1 -11.146 23.543 17.595 0.00 0.00 4AKE -ATOM 15 HE1 MET 4 1 -12.000 23.597 16.888 0.00 0.00 4AKE -ATOM 16 HE2 MET 4 1 -11.328 24.280 18.409 0.00 0.00 4AKE -ATOM 17 HE3 MET 4 1 -11.161 22.534 18.063 0.00 0.00 4AKE -ATOM 18 C MET 4 1 -9.484 24.769 12.896 0.00 0.00 4AKE -ATOM 19 O MET 4 1 -10.210 23.949 12.352 0.00 0.00 4AKE -ATOM 20 N ARG 4 2 -8.155 24.716 12.738 0.00 0.00 4AKE -ATOM 21 HN ARG 4 2 -7.563 25.457 13.113 0.00 0.00 4AKE -ATOM 22 CA ARG 4 2 -7.477 23.806 11.838 0.00 0.00 4AKE -ATOM 23 HA ARG 4 2 -8.177 23.121 11.390 0.00 0.00 4AKE -ATOM 24 CB ARG 4 2 -6.746 24.609 10.745 0.00 0.00 4AKE -ATOM 25 HB1 ARG 4 2 -6.241 23.910 10.040 0.00 0.00 4AKE -ATOM 26 HB2 ARG 4 2 -5.956 25.213 11.249 0.00 0.00 4AKE -ATOM 27 CG ARG 4 2 -7.630 25.576 9.934 0.00 0.00 4AKE -ATOM 28 HG1 ARG 4 2 -8.642 25.663 10.378 0.00 0.00 4AKE -ATOM 29 HG2 ARG 4 2 -7.756 25.124 8.929 0.00 0.00 4AKE -ATOM 30 CD ARG 4 2 -7.013 26.977 9.855 0.00 0.00 4AKE -ATOM 31 HD1 ARG 4 2 -5.908 26.897 9.963 0.00 0.00 4AKE -ATOM 32 HD2 ARG 4 2 -7.396 27.635 10.671 0.00 0.00 4AKE -ATOM 33 NE ARG 4 2 -7.357 27.538 8.504 0.00 0.00 4AKE -ATOM 34 HE ARG 4 2 -7.993 27.046 7.925 0.00 0.00 4AKE -ATOM 35 CZ ARG 4 2 -6.663 28.532 7.937 0.00 0.00 4AKE -ATOM 36 NH1 ARG 4 2 -5.740 29.204 8.611 0.00 0.00 4AKE -ATOM 37 HH11 ARG 4 2 -5.508 28.887 9.528 0.00 0.00 4AKE -ATOM 38 HH12 ARG 4 2 -5.228 29.935 8.188 0.00 0.00 4AKE -ATOM 39 NH2 ARG 4 2 -6.898 28.852 6.667 0.00 0.00 4AKE -ATOM 40 HH21 ARG 4 2 -7.598 28.372 6.157 0.00 0.00 4AKE -ATOM 41 HH22 ARG 4 2 -6.375 29.585 6.248 0.00 0.00 4AKE -ATOM 42 C ARG 4 2 -6.428 22.993 12.568 0.00 0.00 4AKE -ATOM 43 O ARG 4 2 -5.577 23.543 13.263 0.00 0.00 4AKE -ATOM 44 N ILE 4 3 -6.474 21.656 12.431 0.00 0.00 4AKE -ATOM 45 HN ILE 4 3 -7.151 21.219 11.837 0.00 0.00 4AKE -ATOM 46 CA ILE 4 3 -5.645 20.766 13.229 0.00 0.00 4AKE -ATOM 47 HA ILE 4 3 -4.846 21.320 13.693 0.00 0.00 4AKE -ATOM 48 CB ILE 4 3 -6.475 20.079 14.320 0.00 0.00 4AKE -ATOM 49 HB ILE 4 3 -7.212 19.409 13.823 0.00 0.00 4AKE -ATOM 50 CG2 ILE 4 3 -5.542 19.237 15.215 0.00 0.00 4AKE -ATOM 51 HG21 ILE 4 3 -4.695 19.852 15.586 0.00 0.00 4AKE -ATOM 52 HG22 ILE 4 3 -5.128 18.363 14.670 0.00 0.00 4AKE -ATOM 53 HG23 ILE 4 3 -6.095 18.846 16.090 0.00 0.00 4AKE -ATOM 54 CG1 ILE 4 3 -7.306 21.073 15.176 0.00 0.00 4AKE -ATOM 55 HG11 ILE 4 3 -7.826 21.809 14.527 0.00 0.00 4AKE -ATOM 56 HG12 ILE 4 3 -6.630 21.651 15.837 0.00 0.00 4AKE -ATOM 57 CD ILE 4 3 -8.386 20.388 16.021 0.00 0.00 4AKE -ATOM 58 HD1 ILE 4 3 -7.956 19.616 16.690 0.00 0.00 4AKE -ATOM 59 HD2 ILE 4 3 -9.138 19.912 15.357 0.00 0.00 4AKE -ATOM 60 HD3 ILE 4 3 -8.909 21.131 16.659 0.00 0.00 4AKE -ATOM 61 C ILE 4 3 -5.006 19.701 12.340 0.00 0.00 4AKE -ATOM 62 O ILE 4 3 -5.671 19.161 11.460 0.00 0.00 4AKE -ATOM 63 N ILE 4 4 -3.711 19.362 12.544 0.00 0.00 4AKE -ATOM 64 HN ILE 4 4 -3.167 19.880 13.206 0.00 0.00 4AKE -ATOM 65 CA ILE 4 4 -3.074 18.168 11.972 0.00 0.00 4AKE -ATOM 66 HA ILE 4 4 -3.706 17.739 11.207 0.00 0.00 4AKE -ATOM 67 CB ILE 4 4 -1.689 18.443 11.366 0.00 0.00 4AKE -ATOM 68 HB ILE 4 4 -1.054 18.928 12.142 0.00 0.00 4AKE -ATOM 69 CG2 ILE 4 4 -0.999 17.134 10.901 0.00 0.00 4AKE -ATOM 70 HG21 ILE 4 4 -1.624 16.620 10.138 0.00 0.00 4AKE -ATOM 71 HG22 ILE 4 4 -0.810 16.431 11.736 0.00 0.00 4AKE -ATOM 72 HG23 ILE 4 4 -0.012 17.352 10.445 0.00 0.00 4AKE -ATOM 73 CG1 ILE 4 4 -1.807 19.409 10.169 0.00 0.00 4AKE -ATOM 74 HG11 ILE 4 4 -2.488 20.237 10.447 0.00 0.00 4AKE -ATOM 75 HG12 ILE 4 4 -2.271 18.866 9.315 0.00 0.00 4AKE -ATOM 76 CD ILE 4 4 -0.463 20.006 9.734 0.00 0.00 4AKE -ATOM 77 HD1 ILE 4 4 0.278 19.216 9.495 0.00 0.00 4AKE -ATOM 78 HD2 ILE 4 4 -0.036 20.641 10.540 0.00 0.00 4AKE -ATOM 79 HD3 ILE 4 4 -0.587 20.630 8.826 0.00 0.00 4AKE -ATOM 80 C ILE 4 4 -2.911 17.124 13.068 0.00 0.00 4AKE -ATOM 81 O ILE 4 4 -2.479 17.440 14.178 0.00 0.00 4AKE -ATOM 82 N LEU 4 5 -3.234 15.843 12.787 0.00 0.00 4AKE -ATOM 83 HN LEU 4 5 -3.655 15.611 11.903 0.00 0.00 4AKE -ATOM 84 CA LEU 4 5 -2.941 14.746 13.693 0.00 0.00 4AKE -ATOM 85 HA LEU 4 5 -2.727 15.144 14.676 0.00 0.00 4AKE -ATOM 86 CB LEU 4 5 -4.125 13.766 13.851 0.00 0.00 4AKE -ATOM 87 HB1 LEU 4 5 -3.880 13.034 14.650 0.00 0.00 4AKE -ATOM 88 HB2 LEU 4 5 -4.262 13.202 12.899 0.00 0.00 4AKE -ATOM 89 CG LEU 4 5 -5.473 14.430 14.196 0.00 0.00 4AKE -ATOM 90 HG LEU 4 5 -5.761 15.074 13.329 0.00 0.00 4AKE -ATOM 91 CD1 LEU 4 5 -6.539 13.343 14.366 0.00 0.00 4AKE -ATOM 92 HD11 LEU 4 5 -6.273 12.670 15.209 0.00 0.00 4AKE -ATOM 93 HD12 LEU 4 5 -6.618 12.729 13.442 0.00 0.00 4AKE -ATOM 94 HD13 LEU 4 5 -7.530 13.795 14.577 0.00 0.00 4AKE -ATOM 95 CD2 LEU 4 5 -5.432 15.316 15.452 0.00 0.00 4AKE -ATOM 96 HD21 LEU 4 5 -4.573 16.018 15.432 0.00 0.00 4AKE -ATOM 97 HD22 LEU 4 5 -5.369 14.689 16.362 0.00 0.00 4AKE -ATOM 98 HD23 LEU 4 5 -6.359 15.920 15.524 0.00 0.00 4AKE -ATOM 99 C LEU 4 5 -1.697 13.972 13.276 0.00 0.00 4AKE -ATOM 100 O LEU 4 5 -1.602 13.391 12.192 0.00 0.00 4AKE -ATOM 101 N LEU 4 6 -0.698 13.933 14.170 0.00 0.00 4AKE -ATOM 102 HN LEU 4 6 -0.817 14.371 15.069 0.00 0.00 4AKE -ATOM 103 CA LEU 4 6 0.610 13.369 13.924 0.00 0.00 4AKE -ATOM 104 HA LEU 4 6 0.679 13.057 12.892 0.00 0.00 4AKE -ATOM 105 CB LEU 4 6 1.657 14.471 14.225 0.00 0.00 4AKE -ATOM 106 HB1 LEU 4 6 2.035 14.381 15.266 0.00 0.00 4AKE -ATOM 107 HB2 LEU 4 6 1.120 15.448 14.180 0.00 0.00 4AKE -ATOM 108 CG LEU 4 6 2.849 14.603 13.255 0.00 0.00 4AKE -ATOM 109 HG LEU 4 6 3.482 13.688 13.316 0.00 0.00 4AKE -ATOM 110 CD1 LEU 4 6 2.410 14.818 11.796 0.00 0.00 4AKE -ATOM 111 HD11 LEU 4 6 1.684 15.657 11.734 0.00 0.00 4AKE -ATOM 112 HD12 LEU 4 6 1.935 13.914 11.367 0.00 0.00 4AKE -ATOM 113 HD13 LEU 4 6 3.286 15.079 11.165 0.00 0.00 4AKE -ATOM 114 CD2 LEU 4 6 3.694 15.803 13.708 0.00 0.00 4AKE -ATOM 115 HD21 LEU 4 6 4.046 15.660 14.753 0.00 0.00 4AKE -ATOM 116 HD22 LEU 4 6 3.086 16.732 13.677 0.00 0.00 4AKE -ATOM 117 HD23 LEU 4 6 4.578 15.942 13.054 0.00 0.00 4AKE -ATOM 118 C LEU 4 6 0.799 12.131 14.797 0.00 0.00 4AKE -ATOM 119 O LEU 4 6 0.167 11.973 15.838 0.00 0.00 4AKE -ATOM 120 N GLY 4 7 1.632 11.158 14.382 0.00 0.00 4AKE -ATOM 121 HN GLY 4 7 2.162 11.273 13.547 0.00 0.00 4AKE -ATOM 122 CA GLY 4 7 1.895 9.974 15.203 0.00 0.00 4AKE -ATOM 123 HA1 GLY 4 7 1.135 9.856 15.965 0.00 0.00 4AKE -ATOM 124 HA2 GLY 4 7 2.883 10.086 15.626 0.00 0.00 4AKE -ATOM 125 C GLY 4 7 1.878 8.709 14.404 0.00 0.00 4AKE -ATOM 126 O GLY 4 7 1.370 8.663 13.278 0.00 0.00 4AKE -ATOM 127 N ALA 4 8 2.392 7.617 14.993 0.00 0.00 4AKE -ATOM 128 HN ALA 4 8 2.785 7.695 15.911 0.00 0.00 4AKE -ATOM 129 CA ALA 4 8 2.606 6.328 14.367 0.00 0.00 4AKE -ATOM 130 HA ALA 4 8 3.321 6.497 13.574 0.00 0.00 4AKE -ATOM 131 CB ALA 4 8 3.276 5.409 15.411 0.00 0.00 4AKE -ATOM 132 HB1 ALA 4 8 2.620 5.235 16.289 0.00 0.00 4AKE -ATOM 133 HB2 ALA 4 8 4.215 5.876 15.786 0.00 0.00 4AKE -ATOM 134 HB3 ALA 4 8 3.563 4.421 14.994 0.00 0.00 4AKE -ATOM 135 C ALA 4 8 1.361 5.649 13.752 0.00 0.00 4AKE -ATOM 136 O ALA 4 8 0.207 6.056 13.981 0.00 0.00 4AKE -ATOM 137 N PRO 4 9 1.500 4.604 12.937 0.00 0.00 4AKE -ATOM 138 CD PRO 4 9 2.744 4.253 12.240 0.00 0.00 4AKE -ATOM 139 HD1 PRO 4 9 3.409 3.692 12.935 0.00 0.00 4AKE -ATOM 140 HD2 PRO 4 9 3.275 5.150 11.854 0.00 0.00 4AKE -ATOM 141 CA PRO 4 9 0.391 3.743 12.537 0.00 0.00 4AKE -ATOM 142 HA PRO 4 9 -0.315 4.324 11.967 0.00 0.00 4AKE -ATOM 143 CB PRO 4 9 1.080 2.644 11.701 0.00 0.00 4AKE -ATOM 144 HB1 PRO 4 9 0.417 2.185 10.947 0.00 0.00 4AKE -ATOM 145 HB2 PRO 4 9 1.477 1.840 12.369 0.00 0.00 4AKE -ATOM 146 CG PRO 4 9 2.297 3.345 11.095 0.00 0.00 4AKE -ATOM 147 HG1 PRO 4 9 3.104 2.633 10.811 0.00 0.00 4AKE -ATOM 148 HG2 PRO 4 9 2.015 3.953 10.212 0.00 0.00 4AKE -ATOM 149 C PRO 4 9 -0.333 3.147 13.733 0.00 0.00 4AKE -ATOM 150 O PRO 4 9 0.263 2.366 14.444 0.00 0.00 4AKE -ATOM 151 N GLY 4 10 -1.607 3.478 14.023 0.00 0.00 4AKE -ATOM 152 HN GLY 4 10 -2.103 4.132 13.468 0.00 0.00 4AKE -ATOM 153 CA GLY 4 10 -2.271 2.876 15.192 0.00 0.00 4AKE -ATOM 154 HA1 GLY 4 10 -1.838 1.906 15.415 0.00 0.00 4AKE -ATOM 155 HA2 GLY 4 10 -3.322 2.791 14.968 0.00 0.00 4AKE -ATOM 156 C GLY 4 10 -2.172 3.684 16.460 0.00 0.00 4AKE -ATOM 157 O GLY 4 10 -2.684 3.285 17.503 0.00 0.00 4AKE -ATOM 158 N ALA 4 11 -1.564 4.884 16.397 0.00 0.00 4AKE -ATOM 159 HN ALA 4 11 -1.003 5.116 15.605 0.00 0.00 4AKE -ATOM 160 CA ALA 4 11 -1.446 5.791 17.528 0.00 0.00 4AKE -ATOM 161 HA ALA 4 11 -0.888 5.274 18.298 0.00 0.00 4AKE -ATOM 162 CB ALA 4 11 -0.624 7.020 17.099 0.00 0.00 4AKE -ATOM 163 HB1 ALA 4 11 -1.144 7.629 16.335 0.00 0.00 4AKE -ATOM 164 HB2 ALA 4 11 0.362 6.698 16.701 0.00 0.00 4AKE -ATOM 165 HB3 ALA 4 11 -0.415 7.664 17.983 0.00 0.00 4AKE -ATOM 166 C ALA 4 11 -2.767 6.242 18.176 0.00 0.00 4AKE -ATOM 167 O ALA 4 11 -2.816 6.553 19.358 0.00 0.00 4AKE -ATOM 168 N GLY 4 12 -3.886 6.242 17.418 0.00 0.00 4AKE -ATOM 169 HN GLY 4 12 -3.847 5.836 16.517 0.00 0.00 4AKE -ATOM 170 CA GLY 4 12 -5.205 6.616 17.945 0.00 0.00 4AKE -ATOM 171 HA1 GLY 4 12 -5.144 6.862 18.997 0.00 0.00 4AKE -ATOM 172 HA2 GLY 4 12 -5.881 5.791 17.768 0.00 0.00 4AKE -ATOM 173 C GLY 4 12 -5.807 7.815 17.272 0.00 0.00 4AKE -ATOM 174 O GLY 4 12 -6.850 8.302 17.687 0.00 0.00 4AKE -ATOM 175 N LYS 4 13 -5.173 8.307 16.191 0.00 0.00 4AKE -ATOM 176 HN LYS 4 13 -4.299 7.923 15.947 0.00 0.00 4AKE -ATOM 177 CA LYS 4 13 -5.576 9.505 15.461 0.00 0.00 4AKE -ATOM 178 HA LYS 4 13 -5.475 10.337 16.147 0.00 0.00 4AKE -ATOM 179 CB LYS 4 13 -4.637 9.763 14.259 0.00 0.00 4AKE -ATOM 180 HB1 LYS 4 13 -4.992 10.682 13.727 0.00 0.00 4AKE -ATOM 181 HB2 LYS 4 13 -4.720 8.933 13.530 0.00 0.00 4AKE -ATOM 182 CG LYS 4 13 -3.170 10.008 14.659 0.00 0.00 4AKE -ATOM 183 HG1 LYS 4 13 -2.740 9.142 15.198 0.00 0.00 4AKE -ATOM 184 HG2 LYS 4 13 -3.161 10.865 15.380 0.00 0.00 4AKE -ATOM 185 CD LYS 4 13 -2.307 10.429 13.455 0.00 0.00 4AKE -ATOM 186 HD1 LYS 4 13 -1.324 10.800 13.819 0.00 0.00 4AKE -ATOM 187 HD2 LYS 4 13 -2.813 11.295 12.966 0.00 0.00 4AKE -ATOM 188 CE LYS 4 13 -2.097 9.371 12.380 0.00 0.00 4AKE -ATOM 189 HE1 LYS 4 13 -1.557 9.793 11.503 0.00 0.00 4AKE -ATOM 190 HE2 LYS 4 13 -3.066 8.949 12.037 0.00 0.00 4AKE -ATOM 191 NZ LYS 4 13 -1.274 8.303 12.963 0.00 0.00 4AKE -ATOM 192 HZ1 LYS 4 13 -1.599 8.104 13.926 0.00 0.00 4AKE -ATOM 193 HZ2 LYS 4 13 -0.272 8.622 13.051 0.00 0.00 4AKE -ATOM 194 HZ3 LYS 4 13 -1.273 7.438 12.403 0.00 0.00 4AKE -ATOM 195 C LYS 4 13 -7.040 9.537 15.013 0.00 0.00 4AKE -ATOM 196 O LYS 4 13 -7.814 10.319 15.546 0.00 0.00 4AKE -ATOM 197 N GLY 4 14 -7.464 8.657 14.074 0.00 0.00 4AKE -ATOM 198 HN GLY 4 14 -6.800 8.143 13.552 0.00 0.00 4AKE -ATOM 199 CA GLY 4 14 -8.847 8.577 13.578 0.00 0.00 4AKE -ATOM 200 HA1 GLY 4 14 -8.911 7.743 12.897 0.00 0.00 4AKE -ATOM 201 HA2 GLY 4 14 -9.062 9.511 13.078 0.00 0.00 4AKE -ATOM 202 C GLY 4 14 -9.917 8.374 14.628 0.00 0.00 4AKE -ATOM 203 O GLY 4 14 -10.980 8.983 14.586 0.00 0.00 4AKE -ATOM 204 N THR 4 15 -9.628 7.540 15.647 0.00 0.00 4AKE -ATOM 205 HN THR 4 15 -8.770 7.043 15.643 0.00 0.00 4AKE -ATOM 206 CA THR 4 15 -10.459 7.331 16.838 0.00 0.00 4AKE -ATOM 207 HA THR 4 15 -11.394 6.889 16.525 0.00 0.00 4AKE -ATOM 208 CB THR 4 15 -9.758 6.429 17.855 0.00 0.00 4AKE -ATOM 209 HB THR 4 15 -8.795 6.894 18.172 0.00 0.00 4AKE -ATOM 210 OG1 THR 4 15 -9.451 5.169 17.276 0.00 0.00 4AKE -ATOM 211 HG1 THR 4 15 -10.293 4.694 17.292 0.00 0.00 4AKE -ATOM 212 CG2 THR 4 15 -10.605 6.155 19.105 0.00 0.00 4AKE -ATOM 213 HG21 THR 4 15 -11.620 5.794 18.837 0.00 0.00 4AKE -ATOM 214 HG22 THR 4 15 -10.710 7.075 19.720 0.00 0.00 4AKE -ATOM 215 HG23 THR 4 15 -10.120 5.388 19.747 0.00 0.00 4AKE -ATOM 216 C THR 4 15 -10.793 8.632 17.539 0.00 0.00 4AKE -ATOM 217 O THR 4 15 -11.934 8.922 17.892 0.00 0.00 4AKE -ATOM 218 N GLN 4 16 -9.775 9.485 17.729 0.00 0.00 4AKE -ATOM 219 HN GLN 4 16 -8.852 9.254 17.420 0.00 0.00 4AKE -ATOM 220 CA GLN 4 16 -9.946 10.775 18.346 0.00 0.00 4AKE -ATOM 221 HA GLN 4 16 -10.722 10.698 19.093 0.00 0.00 4AKE -ATOM 222 CB GLN 4 16 -8.627 11.184 19.029 0.00 0.00 4AKE -ATOM 223 HB1 GLN 4 16 -8.721 12.222 19.405 0.00 0.00 4AKE -ATOM 224 HB2 GLN 4 16 -7.806 11.175 18.275 0.00 0.00 4AKE -ATOM 225 CG GLN 4 16 -8.242 10.233 20.192 0.00 0.00 4AKE -ATOM 226 HG1 GLN 4 16 -7.330 10.583 20.707 0.00 0.00 4AKE -ATOM 227 HG2 GLN 4 16 -8.032 9.217 19.793 0.00 0.00 4AKE -ATOM 228 CD GLN 4 16 -9.317 10.061 21.267 0.00 0.00 4AKE -ATOM 229 OE1 GLN 4 16 -9.498 8.981 21.807 0.00 0.00 4AKE -ATOM 230 NE2 GLN 4 16 -10.039 11.155 21.602 0.00 0.00 4AKE -ATOM 231 HE21 GLN 4 16 -10.681 11.038 22.354 0.00 0.00 4AKE -ATOM 232 HE22 GLN 4 16 -9.889 12.012 21.129 0.00 0.00 4AKE -ATOM 233 C GLN 4 16 -10.427 11.851 17.392 0.00 0.00 4AKE -ATOM 234 O GLN 4 16 -11.102 12.793 17.807 0.00 0.00 4AKE -ATOM 235 N ALA 4 17 -10.132 11.725 16.087 0.00 0.00 4AKE -ATOM 236 HN ALA 4 17 -9.503 11.000 15.790 0.00 0.00 4AKE -ATOM 237 CA ALA 4 17 -10.613 12.592 15.034 0.00 0.00 4AKE -ATOM 238 HA ALA 4 17 -10.229 13.574 15.251 0.00 0.00 4AKE -ATOM 239 CB ALA 4 17 -10.095 12.110 13.664 0.00 0.00 4AKE -ATOM 240 HB1 ALA 4 17 -10.543 11.132 13.392 0.00 0.00 4AKE -ATOM 241 HB2 ALA 4 17 -8.991 11.989 13.680 0.00 0.00 4AKE -ATOM 242 HB3 ALA 4 17 -10.352 12.832 12.862 0.00 0.00 4AKE -ATOM 243 C ALA 4 17 -12.130 12.718 14.980 0.00 0.00 4AKE -ATOM 244 O ALA 4 17 -12.675 13.810 14.849 0.00 0.00 4AKE -ATOM 245 N GLN 4 18 -12.836 11.585 15.151 0.00 0.00 4AKE -ATOM 246 HN GLN 4 18 -12.338 10.718 15.195 0.00 0.00 4AKE -ATOM 247 CA GLN 4 18 -14.284 11.508 15.252 0.00 0.00 4AKE -ATOM 248 HA GLN 4 18 -14.696 11.844 14.315 0.00 0.00 4AKE -ATOM 249 CB GLN 4 18 -14.695 10.044 15.527 0.00 0.00 4AKE -ATOM 250 HB1 GLN 4 18 -15.789 9.992 15.733 0.00 0.00 4AKE -ATOM 251 HB2 GLN 4 18 -14.150 9.717 16.442 0.00 0.00 4AKE -ATOM 252 CG GLN 4 18 -14.363 9.086 14.353 0.00 0.00 4AKE -ATOM 253 HG1 GLN 4 18 -13.387 9.353 13.893 0.00 0.00 4AKE -ATOM 254 HG2 GLN 4 18 -15.130 9.178 13.557 0.00 0.00 4AKE -ATOM 255 CD GLN 4 18 -14.255 7.610 14.760 0.00 0.00 4AKE -ATOM 256 OE1 GLN 4 18 -13.706 6.775 14.059 0.00 0.00 4AKE -ATOM 257 NE2 GLN 4 18 -14.820 7.244 15.934 0.00 0.00 4AKE -ATOM 258 HE21 GLN 4 18 -14.672 6.299 16.217 0.00 0.00 4AKE -ATOM 259 HE22 GLN 4 18 -15.197 7.934 16.536 0.00 0.00 4AKE -ATOM 260 C GLN 4 18 -14.879 12.401 16.334 0.00 0.00 4AKE -ATOM 261 O GLN 4 18 -15.813 13.157 16.083 0.00 0.00 4AKE -ATOM 262 N PHE 4 19 -14.299 12.364 17.551 0.00 0.00 4AKE -ATOM 263 HN PHE 4 19 -13.535 11.745 17.698 0.00 0.00 4AKE -ATOM 264 CA PHE 4 19 -14.641 13.239 18.661 0.00 0.00 4AKE -ATOM 265 HA PHE 4 19 -15.697 13.124 18.864 0.00 0.00 4AKE -ATOM 266 CB PHE 4 19 -13.860 12.765 19.939 0.00 0.00 4AKE -ATOM 267 HB1 PHE 4 19 -12.954 12.206 19.627 0.00 0.00 4AKE -ATOM 268 HB2 PHE 4 19 -14.506 12.081 20.528 0.00 0.00 4AKE -ATOM 269 CG PHE 4 19 -13.422 13.893 20.833 0.00 0.00 4AKE -ATOM 270 CD1 PHE 4 19 -14.370 14.656 21.534 0.00 0.00 4AKE -ATOM 271 HD1 PHE 4 19 -15.410 14.361 21.528 0.00 0.00 4AKE -ATOM 272 CE1 PHE 4 19 -13.990 15.853 22.151 0.00 0.00 4AKE -ATOM 273 HE1 PHE 4 19 -14.725 16.446 22.674 0.00 0.00 4AKE -ATOM 274 CZ PHE 4 19 -12.662 16.290 22.067 0.00 0.00 4AKE -ATOM 275 HZ PHE 4 19 -12.364 17.237 22.486 0.00 0.00 4AKE -ATOM 276 CD2 PHE 4 19 -12.084 14.318 20.799 0.00 0.00 4AKE -ATOM 277 HD2 PHE 4 19 -11.363 13.767 20.215 0.00 0.00 4AKE -ATOM 278 CE2 PHE 4 19 -11.707 15.521 21.402 0.00 0.00 4AKE -ATOM 279 HE2 PHE 4 19 -10.694 15.884 21.323 0.00 0.00 4AKE -ATOM 280 C PHE 4 19 -14.448 14.726 18.302 0.00 0.00 4AKE -ATOM 281 O PHE 4 19 -15.318 15.562 18.530 0.00 0.00 4AKE -ATOM 282 N ILE 4 20 -13.284 15.091 17.724 0.00 0.00 4AKE -ATOM 283 HN ILE 4 20 -12.587 14.401 17.539 0.00 0.00 4AKE -ATOM 284 CA ILE 4 20 -12.977 16.470 17.360 0.00 0.00 4AKE -ATOM 285 HA ILE 4 20 -13.096 17.067 18.251 0.00 0.00 4AKE -ATOM 286 CB ILE 4 20 -11.535 16.604 16.862 0.00 0.00 4AKE -ATOM 287 HB ILE 4 20 -11.395 15.879 16.027 0.00 0.00 4AKE -ATOM 288 CG2 ILE 4 20 -11.252 18.032 16.345 0.00 0.00 4AKE -ATOM 289 HG21 ILE 4 20 -11.417 18.778 17.153 0.00 0.00 4AKE -ATOM 290 HG22 ILE 4 20 -11.904 18.292 15.486 0.00 0.00 4AKE -ATOM 291 HG23 ILE 4 20 -10.198 18.106 16.008 0.00 0.00 4AKE -ATOM 292 CG1 ILE 4 20 -10.518 16.263 17.977 0.00 0.00 4AKE -ATOM 293 HG11 ILE 4 20 -10.968 15.542 18.689 0.00 0.00 4AKE -ATOM 294 HG12 ILE 4 20 -10.293 17.190 18.552 0.00 0.00 4AKE -ATOM 295 CD ILE 4 20 -9.218 15.655 17.438 0.00 0.00 4AKE -ATOM 296 HD1 ILE 4 20 -8.747 16.315 16.681 0.00 0.00 4AKE -ATOM 297 HD2 ILE 4 20 -9.431 14.673 16.963 0.00 0.00 4AKE -ATOM 298 HD3 ILE 4 20 -8.494 15.486 18.264 0.00 0.00 4AKE -ATOM 299 C ILE 4 20 -13.968 17.003 16.321 0.00 0.00 4AKE -ATOM 300 O ILE 4 20 -14.466 18.124 16.394 0.00 0.00 4AKE -ATOM 301 N MET 4 21 -14.315 16.171 15.338 0.00 0.00 4AKE -ATOM 302 HN MET 4 21 -13.880 15.269 15.281 0.00 0.00 4AKE -ATOM 303 CA MET 4 21 -15.333 16.443 14.348 0.00 0.00 4AKE -ATOM 304 HA MET 4 21 -15.061 17.347 13.819 0.00 0.00 4AKE -ATOM 305 CB MET 4 21 -15.306 15.252 13.373 0.00 0.00 4AKE -ATOM 306 HB1 MET 4 21 -15.390 14.327 13.979 0.00 0.00 4AKE -ATOM 307 HB2 MET 4 21 -14.299 15.231 12.897 0.00 0.00 4AKE -ATOM 308 CG MET 4 21 -16.379 15.255 12.274 0.00 0.00 4AKE -ATOM 309 HG1 MET 4 21 -16.302 16.222 11.725 0.00 0.00 4AKE -ATOM 310 HG2 MET 4 21 -17.387 15.230 12.745 0.00 0.00 4AKE -ATOM 311 SD MET 4 21 -16.218 13.866 11.108 0.00 0.00 4AKE -ATOM 312 CE MET 4 21 -16.435 12.486 12.277 0.00 0.00 4AKE -ATOM 313 HE1 MET 4 21 -17.294 11.847 11.988 0.00 0.00 4AKE -ATOM 314 HE2 MET 4 21 -16.625 12.831 13.317 0.00 0.00 4AKE -ATOM 315 HE3 MET 4 21 -15.525 11.845 12.290 0.00 0.00 4AKE -ATOM 316 C MET 4 21 -16.735 16.694 14.922 0.00 0.00 4AKE -ATOM 317 O MET 4 21 -17.307 17.759 14.698 0.00 0.00 4AKE -ATOM 318 N GLU 4 22 -17.325 15.753 15.703 0.00 0.00 4AKE -ATOM 319 HN GLU 4 22 -16.862 14.889 15.913 0.00 0.00 4AKE -ATOM 320 CA GLU 4 22 -18.661 15.922 16.282 0.00 0.00 4AKE -ATOM 321 HA GLU 4 22 -19.338 16.132 15.465 0.00 0.00 4AKE -ATOM 322 CB GLU 4 22 -19.177 14.638 17.014 0.00 0.00 4AKE -ATOM 323 HB1 GLU 4 22 -19.162 13.788 16.297 0.00 0.00 4AKE -ATOM 324 HB2 GLU 4 22 -20.238 14.801 17.309 0.00 0.00 4AKE -ATOM 325 CG GLU 4 22 -18.373 14.227 18.282 0.00 0.00 4AKE -ATOM 326 HG1 GLU 4 22 -18.282 15.085 18.975 0.00 0.00 4AKE -ATOM 327 HG2 GLU 4 22 -17.362 13.919 17.963 0.00 0.00 4AKE -ATOM 328 CD GLU 4 22 -18.947 13.078 19.114 0.00 0.00 4AKE -ATOM 329 OE1 GLU 4 22 -19.038 11.943 18.583 0.00 0.00 4AKE -ATOM 330 OE2 GLU 4 22 -19.218 13.316 20.325 0.00 0.00 4AKE -ATOM 331 C GLU 4 22 -18.777 17.116 17.229 0.00 0.00 4AKE -ATOM 332 O GLU 4 22 -19.790 17.811 17.270 0.00 0.00 4AKE -ATOM 333 N LYS 4 23 -17.717 17.389 18.014 0.00 0.00 4AKE -ATOM 334 HN LYS 4 23 -16.915 16.793 17.961 0.00 0.00 4AKE -ATOM 335 CA LYS 4 23 -17.760 18.355 19.088 0.00 0.00 4AKE -ATOM 336 HA LYS 4 23 -18.772 18.392 19.470 0.00 0.00 4AKE -ATOM 337 CB LYS 4 23 -16.829 17.864 20.225 0.00 0.00 4AKE -ATOM 338 HB1 LYS 4 23 -15.767 18.041 19.953 0.00 0.00 4AKE -ATOM 339 HB2 LYS 4 23 -16.954 16.757 20.293 0.00 0.00 4AKE -ATOM 340 CG LYS 4 23 -17.159 18.457 21.606 0.00 0.00 4AKE -ATOM 341 HG1 LYS 4 23 -17.411 17.621 22.298 0.00 0.00 4AKE -ATOM 342 HG2 LYS 4 23 -18.065 19.099 21.515 0.00 0.00 4AKE -ATOM 343 CD LYS 4 23 -16.001 19.280 22.194 0.00 0.00 4AKE -ATOM 344 HD1 LYS 4 23 -15.698 20.042 21.441 0.00 0.00 4AKE -ATOM 345 HD2 LYS 4 23 -15.137 18.596 22.355 0.00 0.00 4AKE -ATOM 346 CE LYS 4 23 -16.355 19.994 23.505 0.00 0.00 4AKE -ATOM 347 HE1 LYS 4 23 -16.785 19.255 24.219 0.00 0.00 4AKE -ATOM 348 HE2 LYS 4 23 -17.101 20.796 23.332 0.00 0.00 4AKE -ATOM 349 NZ LYS 4 23 -15.154 20.575 24.132 0.00 0.00 4AKE -ATOM 350 HZ1 LYS 4 23 -14.320 20.505 23.511 0.00 0.00 4AKE -ATOM 351 HZ2 LYS 4 23 -14.945 20.013 24.992 0.00 0.00 4AKE -ATOM 352 HZ3 LYS 4 23 -15.218 21.586 24.381 0.00 0.00 4AKE -ATOM 353 C LYS 4 23 -17.405 19.771 18.649 0.00 0.00 4AKE -ATOM 354 O LYS 4 23 -17.920 20.748 19.192 0.00 0.00 4AKE -ATOM 355 N TYR 4 24 -16.505 19.927 17.655 0.00 0.00 4AKE -ATOM 356 HN TYR 4 24 -16.084 19.122 17.234 0.00 0.00 4AKE -ATOM 357 CA TYR 4 24 -16.048 21.235 17.200 0.00 0.00 4AKE -ATOM 358 HA TYR 4 24 -16.425 22.003 17.863 0.00 0.00 4AKE -ATOM 359 CB TYR 4 24 -14.496 21.333 17.194 0.00 0.00 4AKE -ATOM 360 HB1 TYR 4 24 -14.167 22.325 16.823 0.00 0.00 4AKE -ATOM 361 HB2 TYR 4 24 -14.067 20.546 16.536 0.00 0.00 4AKE -ATOM 362 CG TYR 4 24 -13.950 21.151 18.583 0.00 0.00 4AKE -ATOM 363 CD1 TYR 4 24 -13.906 22.214 19.515 0.00 0.00 4AKE -ATOM 364 HD1 TYR 4 24 -14.262 23.189 19.224 0.00 0.00 4AKE -ATOM 365 CE1 TYR 4 24 -13.422 21.995 20.808 0.00 0.00 4AKE -ATOM 366 HE1 TYR 4 24 -13.411 22.818 21.521 0.00 0.00 4AKE -ATOM 367 CZ TYR 4 24 -12.985 20.727 21.212 0.00 0.00 4AKE -ATOM 368 OH TYR 4 24 -12.572 20.383 22.485 0.00 0.00 4AKE -ATOM 369 HH TYR 4 24 -12.523 21.238 23.064 0.00 0.00 4AKE -ATOM 370 CD2 TYR 4 24 -13.489 19.898 18.994 0.00 0.00 4AKE -ATOM 371 HD2 TYR 4 24 -13.530 19.079 18.300 0.00 0.00 4AKE -ATOM 372 CE2 TYR 4 24 -13.017 19.668 20.278 0.00 0.00 4AKE -ATOM 373 HE2 TYR 4 24 -12.698 18.689 20.583 0.00 0.00 4AKE -ATOM 374 C TYR 4 24 -16.576 21.610 15.817 0.00 0.00 4AKE -ATOM 375 O TYR 4 24 -16.387 22.739 15.365 0.00 0.00 4AKE -ATOM 376 N GLY 4 25 -17.243 20.688 15.087 0.00 0.00 4AKE -ATOM 377 HN GLY 4 25 -17.343 19.746 15.420 0.00 0.00 4AKE -ATOM 378 CA GLY 4 25 -17.969 21.003 13.852 0.00 0.00 4AKE -ATOM 379 HA1 GLY 4 25 -18.366 22.006 13.921 0.00 0.00 4AKE -ATOM 380 HA2 GLY 4 25 -18.748 20.262 13.748 0.00 0.00 4AKE -ATOM 381 C GLY 4 25 -17.159 20.942 12.583 0.00 0.00 4AKE -ATOM 382 O GLY 4 25 -17.698 20.980 11.479 0.00 0.00 4AKE -ATOM 383 N ILE 4 26 -15.828 20.878 12.698 0.00 0.00 4AKE -ATOM 384 HN ILE 4 26 -15.440 20.857 13.611 0.00 0.00 4AKE -ATOM 385 CA ILE 4 26 -14.909 20.877 11.572 0.00 0.00 4AKE -ATOM 386 HA ILE 4 26 -15.260 21.637 10.892 0.00 0.00 4AKE -ATOM 387 CB ILE 4 26 -13.494 21.260 12.008 0.00 0.00 4AKE -ATOM 388 HB ILE 4 26 -12.806 21.137 11.139 0.00 0.00 4AKE -ATOM 389 CG2 ILE 4 26 -13.493 22.756 12.393 0.00 0.00 4AKE -ATOM 390 HG21 ILE 4 26 -14.176 22.942 13.250 0.00 0.00 4AKE -ATOM 391 HG22 ILE 4 26 -13.821 23.375 11.532 0.00 0.00 4AKE -ATOM 392 HG23 ILE 4 26 -12.472 23.072 12.684 0.00 0.00 4AKE -ATOM 393 CG1 ILE 4 26 -12.967 20.366 13.160 0.00 0.00 4AKE -ATOM 394 HG11 ILE 4 26 -13.099 19.296 12.881 0.00 0.00 4AKE -ATOM 395 HG12 ILE 4 26 -13.571 20.537 14.078 0.00 0.00 4AKE -ATOM 396 CD ILE 4 26 -11.486 20.597 13.475 0.00 0.00 4AKE -ATOM 397 HD1 ILE 4 26 -11.320 21.599 13.923 0.00 0.00 4AKE -ATOM 398 HD2 ILE 4 26 -10.876 20.517 12.551 0.00 0.00 4AKE -ATOM 399 HD3 ILE 4 26 -11.123 19.832 14.190 0.00 0.00 4AKE -ATOM 400 C ILE 4 26 -14.869 19.536 10.820 0.00 0.00 4AKE -ATOM 401 O ILE 4 26 -14.909 18.476 11.450 0.00 0.00 4AKE -ATOM 402 N PRO 4 27 -14.785 19.475 9.491 0.00 0.00 4AKE -ATOM 403 CD PRO 4 27 -14.989 20.599 8.575 0.00 0.00 4AKE -ATOM 404 HD1 PRO 4 27 -14.359 21.472 8.845 0.00 0.00 4AKE -ATOM 405 HD2 PRO 4 27 -16.065 20.889 8.590 0.00 0.00 4AKE -ATOM 406 CA PRO 4 27 -14.747 18.196 8.790 0.00 0.00 4AKE -ATOM 407 HA PRO 4 27 -15.499 17.539 9.205 0.00 0.00 4AKE -ATOM 408 CB PRO 4 27 -15.055 18.576 7.328 0.00 0.00 4AKE -ATOM 409 HB1 PRO 4 27 -16.156 18.534 7.169 0.00 0.00 4AKE -ATOM 410 HB2 PRO 4 27 -14.556 17.924 6.584 0.00 0.00 4AKE -ATOM 411 CG PRO 4 27 -14.609 20.035 7.211 0.00 0.00 4AKE -ATOM 412 HG1 PRO 4 27 -13.506 20.088 7.078 0.00 0.00 4AKE -ATOM 413 HG2 PRO 4 27 -15.103 20.568 6.373 0.00 0.00 4AKE -ATOM 414 C PRO 4 27 -13.403 17.486 8.901 0.00 0.00 4AKE -ATOM 415 O PRO 4 27 -12.343 18.115 8.856 0.00 0.00 4AKE -ATOM 416 N GLN 4 28 -13.428 16.144 9.010 0.00 0.00 4AKE -ATOM 417 HN GLN 4 28 -14.294 15.669 9.125 0.00 0.00 4AKE -ATOM 418 CA GLN 4 28 -12.252 15.300 8.954 0.00 0.00 4AKE -ATOM 419 HA GLN 4 28 -11.438 15.798 9.457 0.00 0.00 4AKE -ATOM 420 CB GLN 4 28 -12.525 13.953 9.668 0.00 0.00 4AKE -ATOM 421 HB1 GLN 4 28 -13.347 13.440 9.119 0.00 0.00 4AKE -ATOM 422 HB2 GLN 4 28 -12.907 14.167 10.693 0.00 0.00 4AKE -ATOM 423 CG GLN 4 28 -11.308 12.994 9.798 0.00 0.00 4AKE -ATOM 424 HG1 GLN 4 28 -10.601 13.365 10.566 0.00 0.00 4AKE -ATOM 425 HG2 GLN 4 28 -10.775 12.902 8.832 0.00 0.00 4AKE -ATOM 426 CD GLN 4 28 -11.800 11.590 10.201 0.00 0.00 4AKE -ATOM 427 OE1 GLN 4 28 -12.962 11.363 10.417 0.00 0.00 4AKE -ATOM 428 NE2 GLN 4 28 -10.839 10.618 10.271 0.00 0.00 4AKE -ATOM 429 HE21 GLN 4 28 -11.186 9.683 10.363 0.00 0.00 4AKE -ATOM 430 HE22 GLN 4 28 -9.874 10.815 10.272 0.00 0.00 4AKE -ATOM 431 C GLN 4 28 -11.813 15.047 7.514 0.00 0.00 4AKE -ATOM 432 O GLN 4 28 -12.562 14.577 6.658 0.00 0.00 4AKE -ATOM 433 N ILE 4 29 -10.551 15.379 7.209 0.00 0.00 4AKE -ATOM 434 HN ILE 4 29 -9.970 15.823 7.903 0.00 0.00 4AKE -ATOM 435 CA ILE 4 29 -9.920 15.175 5.925 0.00 0.00 4AKE -ATOM 436 HA ILE 4 29 -10.639 14.798 5.212 0.00 0.00 4AKE -ATOM 437 CB ILE 4 29 -9.363 16.494 5.388 0.00 0.00 4AKE -ATOM 438 HB ILE 4 29 -8.654 16.912 6.142 0.00 0.00 4AKE -ATOM 439 CG2 ILE 4 29 -8.610 16.289 4.056 0.00 0.00 4AKE -ATOM 440 HG21 ILE 4 29 -9.292 15.885 3.285 0.00 0.00 4AKE -ATOM 441 HG22 ILE 4 29 -7.750 15.599 4.179 0.00 0.00 4AKE -ATOM 442 HG23 ILE 4 29 -8.202 17.253 3.684 0.00 0.00 4AKE -ATOM 443 CG1 ILE 4 29 -10.518 17.511 5.218 0.00 0.00 4AKE -ATOM 444 HG11 ILE 4 29 -11.037 17.652 6.194 0.00 0.00 4AKE -ATOM 445 HG12 ILE 4 29 -11.271 17.105 4.508 0.00 0.00 4AKE -ATOM 446 CD ILE 4 29 -10.048 18.884 4.733 0.00 0.00 4AKE -ATOM 447 HD1 ILE 4 29 -9.744 18.862 3.666 0.00 0.00 4AKE -ATOM 448 HD2 ILE 4 29 -9.191 19.242 5.342 0.00 0.00 4AKE -ATOM 449 HD3 ILE 4 29 -10.871 19.620 4.839 0.00 0.00 4AKE -ATOM 450 C ILE 4 29 -8.866 14.093 6.122 0.00 0.00 4AKE -ATOM 451 O ILE 4 29 -7.693 14.349 6.392 0.00 0.00 4AKE -ATOM 452 N SER 4 30 -9.299 12.821 6.018 0.00 0.00 4AKE -ATOM 453 HN SER 4 30 -10.263 12.643 5.844 0.00 0.00 4AKE -ATOM 454 CA SER 4 30 -8.450 11.644 6.182 0.00 0.00 4AKE -ATOM 455 HA SER 4 30 -7.572 11.911 6.747 0.00 0.00 4AKE -ATOM 456 CB SER 4 30 -9.171 10.501 6.962 0.00 0.00 4AKE -ATOM 457 HB1 SER 4 30 -10.210 10.395 6.578 0.00 0.00 4AKE -ATOM 458 HB2 SER 4 30 -9.244 10.808 8.030 0.00 0.00 4AKE -ATOM 459 OG SER 4 30 -8.503 9.231 6.888 0.00 0.00 4AKE -ATOM 460 HG1 SER 4 30 -9.153 8.571 7.256 0.00 0.00 4AKE -ATOM 461 C SER 4 30 -7.982 11.130 4.834 0.00 0.00 4AKE -ATOM 462 O SER 4 30 -8.767 10.674 4.000 0.00 0.00 4AKE -ATOM 463 N THR 4 31 -6.659 11.165 4.571 0.00 0.00 4AKE -ATOM 464 HN THR 4 31 -6.026 11.531 5.257 0.00 0.00 4AKE -ATOM 465 CA THR 4 31 -6.086 10.679 3.312 0.00 0.00 4AKE -ATOM 466 HA THR 4 31 -6.658 11.093 2.498 0.00 0.00 4AKE -ATOM 467 CB THR 4 31 -4.631 11.052 3.074 0.00 0.00 4AKE -ATOM 468 HB THR 4 31 -4.212 10.498 2.197 0.00 0.00 4AKE -ATOM 469 OG1 THR 4 31 -3.825 10.808 4.221 0.00 0.00 4AKE -ATOM 470 HG1 THR 4 31 -3.044 11.367 4.120 0.00 0.00 4AKE -ATOM 471 CG2 THR 4 31 -4.586 12.546 2.752 0.00 0.00 4AKE -ATOM 472 HG21 THR 4 31 -4.990 13.152 3.591 0.00 0.00 4AKE -ATOM 473 HG22 THR 4 31 -5.191 12.762 1.844 0.00 0.00 4AKE -ATOM 474 HG23 THR 4 31 -3.547 12.871 2.542 0.00 0.00 4AKE -ATOM 475 C THR 4 31 -6.191 9.193 3.144 0.00 0.00 4AKE -ATOM 476 O THR 4 31 -6.322 8.690 2.033 0.00 0.00 4AKE -ATOM 477 N GLY 4 32 -6.177 8.428 4.248 0.00 0.00 4AKE -ATOM 478 HN GLY 4 32 -6.184 8.897 5.133 0.00 0.00 4AKE -ATOM 479 CA GLY 4 32 -6.312 6.983 4.176 0.00 0.00 4AKE -ATOM 480 HA1 GLY 4 32 -6.153 6.595 5.167 0.00 0.00 4AKE -ATOM 481 HA2 GLY 4 32 -5.621 6.603 3.437 0.00 0.00 4AKE -ATOM 482 C GLY 4 32 -7.685 6.558 3.745 0.00 0.00 4AKE -ATOM 483 O GLY 4 32 -7.845 5.612 2.977 0.00 0.00 4AKE -ATOM 484 N ASP 4 33 -8.710 7.248 4.254 0.00 0.00 4AKE -ATOM 485 HN ASP 4 33 -8.573 7.994 4.912 0.00 0.00 4AKE -ATOM 486 CA ASP 4 33 -10.094 6.960 3.959 0.00 0.00 4AKE -ATOM 487 HA ASP 4 33 -10.218 5.889 3.892 0.00 0.00 4AKE -ATOM 488 CB ASP 4 33 -10.973 7.464 5.119 0.00 0.00 4AKE -ATOM 489 HB1 ASP 4 33 -12.051 7.294 4.938 0.00 0.00 4AKE -ATOM 490 HB2 ASP 4 33 -10.802 8.544 5.309 0.00 0.00 4AKE -ATOM 491 CG ASP 4 33 -10.534 6.653 6.324 0.00 0.00 4AKE -ATOM 492 OD1 ASP 4 33 -10.402 5.397 6.186 0.00 0.00 4AKE -ATOM 493 OD2 ASP 4 33 -10.159 7.270 7.345 0.00 0.00 4AKE -ATOM 494 C ASP 4 33 -10.485 7.452 2.579 0.00 0.00 4AKE -ATOM 495 O ASP 4 33 -11.147 6.727 1.840 0.00 0.00 4AKE -ATOM 496 N MET 4 34 -9.992 8.631 2.141 0.00 0.00 4AKE -ATOM 497 HN MET 4 34 -9.513 9.240 2.778 0.00 0.00 4AKE -ATOM 498 CA MET 4 34 -10.082 9.055 0.748 0.00 0.00 4AKE -ATOM 499 HA MET 4 34 -11.131 9.102 0.492 0.00 0.00 4AKE -ATOM 500 CB MET 4 34 -9.469 10.460 0.535 0.00 0.00 4AKE -ATOM 501 HB1 MET 4 34 -9.399 10.667 -0.558 0.00 0.00 4AKE -ATOM 502 HB2 MET 4 34 -8.440 10.486 0.953 0.00 0.00 4AKE -ATOM 503 CG MET 4 34 -10.326 11.578 1.159 0.00 0.00 4AKE -ATOM 504 HG1 MET 4 34 -10.339 11.459 2.265 0.00 0.00 4AKE -ATOM 505 HG2 MET 4 34 -11.373 11.436 0.810 0.00 0.00 4AKE -ATOM 506 SD MET 4 34 -9.779 13.252 0.709 0.00 0.00 4AKE -ATOM 507 CE MET 4 34 -8.692 13.446 2.142 0.00 0.00 4AKE -ATOM 508 HE1 MET 4 34 -8.006 12.584 2.242 0.00 0.00 4AKE -ATOM 509 HE2 MET 4 34 -9.284 13.510 3.080 0.00 0.00 4AKE -ATOM 510 HE3 MET 4 34 -8.073 14.363 2.053 0.00 0.00 4AKE -ATOM 511 C MET 4 34 -9.464 8.066 -0.243 0.00 0.00 4AKE -ATOM 512 O MET 4 34 -10.123 7.645 -1.193 0.00 0.00 4AKE -ATOM 513 N LEU 4 35 -8.210 7.616 -0.018 0.00 0.00 4AKE -ATOM 514 HN LEU 4 35 -7.667 7.994 0.736 0.00 0.00 4AKE -ATOM 515 CA LEU 4 35 -7.565 6.585 -0.822 0.00 0.00 4AKE -ATOM 516 HA LEU 4 35 -7.530 6.933 -1.845 0.00 0.00 4AKE -ATOM 517 CB LEU 4 35 -6.122 6.323 -0.314 0.00 0.00 4AKE -ATOM 518 HB1 LEU 4 35 -5.720 5.400 -0.787 0.00 0.00 4AKE -ATOM 519 HB2 LEU 4 35 -6.162 6.154 0.784 0.00 0.00 4AKE -ATOM 520 CG LEU 4 35 -5.109 7.455 -0.599 0.00 0.00 4AKE -ATOM 521 HG LEU 4 35 -5.544 8.427 -0.269 0.00 0.00 4AKE -ATOM 522 CD1 LEU 4 35 -3.809 7.215 0.187 0.00 0.00 4AKE -ATOM 523 HD11 LEU 4 35 -3.385 6.221 -0.072 0.00 0.00 4AKE -ATOM 524 HD12 LEU 4 35 -4.009 7.246 1.278 0.00 0.00 4AKE -ATOM 525 HD13 LEU 4 35 -3.058 7.994 -0.062 0.00 0.00 4AKE -ATOM 526 CD2 LEU 4 35 -4.784 7.566 -2.091 0.00 0.00 4AKE -ATOM 527 HD21 LEU 4 35 -5.692 7.759 -2.697 0.00 0.00 4AKE -ATOM 528 HD22 LEU 4 35 -4.338 6.615 -2.426 0.00 0.00 4AKE -ATOM 529 HD23 LEU 4 35 -4.051 8.378 -2.280 0.00 0.00 4AKE -ATOM 530 C LEU 4 35 -8.347 5.264 -0.852 0.00 0.00 4AKE -ATOM 531 O LEU 4 35 -8.646 4.710 -1.906 0.00 0.00 4AKE -ATOM 532 N ARG 4 36 -8.757 4.728 0.315 0.00 0.00 4AKE -ATOM 533 HN ARG 4 36 -8.503 5.181 1.173 0.00 0.00 4AKE -ATOM 534 CA ARG 4 36 -9.562 3.516 0.392 0.00 0.00 4AKE -ATOM 535 HA ARG 4 36 -9.068 2.749 -0.191 0.00 0.00 4AKE -ATOM 536 CB ARG 4 36 -9.711 3.065 1.858 0.00 0.00 4AKE -ATOM 537 HB1 ARG 4 36 -10.587 2.388 1.971 0.00 0.00 4AKE -ATOM 538 HB2 ARG 4 36 -9.907 3.973 2.476 0.00 0.00 4AKE -ATOM 539 CG ARG 4 36 -8.484 2.321 2.395 0.00 0.00 4AKE -ATOM 540 HG1 ARG 4 36 -7.608 3.009 2.391 0.00 0.00 4AKE -ATOM 541 HG2 ARG 4 36 -8.235 1.489 1.697 0.00 0.00 4AKE -ATOM 542 CD ARG 4 36 -8.731 1.759 3.797 0.00 0.00 4AKE -ATOM 543 HD1 ARG 4 36 -7.913 1.066 4.109 0.00 0.00 4AKE -ATOM 544 HD2 ARG 4 36 -9.691 1.197 3.812 0.00 0.00 4AKE -ATOM 545 NE ARG 4 36 -8.853 2.900 4.759 0.00 0.00 4AKE -ATOM 546 HE ARG 4 36 -9.708 3.407 4.928 0.00 0.00 4AKE -ATOM 547 CZ ARG 4 36 -7.800 3.483 5.335 0.00 0.00 4AKE -ATOM 548 NH1 ARG 4 36 -6.563 3.135 5.004 0.00 0.00 4AKE -ATOM 549 HH11 ARG 4 36 -6.447 2.446 4.297 0.00 0.00 4AKE -ATOM 550 HH12 ARG 4 36 -5.803 3.411 5.562 0.00 0.00 4AKE -ATOM 551 NH2 ARG 4 36 -8.005 4.398 6.273 0.00 0.00 4AKE -ATOM 552 HH21 ARG 4 36 -7.345 5.107 6.430 0.00 0.00 4AKE -ATOM 553 HH22 ARG 4 36 -8.975 4.773 6.342 0.00 0.00 4AKE -ATOM 554 C ARG 4 36 -10.984 3.618 -0.145 0.00 0.00 4AKE -ATOM 555 O ARG 4 36 -11.616 2.606 -0.469 0.00 0.00 4AKE -ATOM 556 N ALA 4 37 -11.558 4.826 -0.202 0.00 0.00 4AKE -ATOM 557 HN ALA 4 37 -11.112 5.630 0.206 0.00 0.00 4AKE -ATOM 558 CA ALA 4 37 -12.791 5.086 -0.899 0.00 0.00 4AKE -ATOM 559 HA ALA 4 37 -13.491 4.299 -0.678 0.00 0.00 4AKE -ATOM 560 CB ALA 4 37 -13.399 6.424 -0.449 0.00 0.00 4AKE -ATOM 561 HB1 ALA 4 37 -12.701 7.264 -0.652 0.00 0.00 4AKE -ATOM 562 HB2 ALA 4 37 -13.588 6.403 0.647 0.00 0.00 4AKE -ATOM 563 HB3 ALA 4 37 -14.359 6.624 -0.971 0.00 0.00 4AKE -ATOM 564 C ALA 4 37 -12.558 5.031 -2.394 0.00 0.00 4AKE -ATOM 565 O ALA 4 37 -13.131 4.166 -3.050 0.00 0.00 4AKE -ATOM 566 N ALA 4 38 -11.645 5.875 -2.915 0.00 0.00 4AKE -ATOM 567 HN ALA 4 38 -11.159 6.518 -2.313 0.00 0.00 4AKE -ATOM 568 CA ALA 4 38 -11.257 5.964 -4.309 0.00 0.00 4AKE -ATOM 569 HA ALA 4 38 -12.119 6.313 -4.858 0.00 0.00 4AKE -ATOM 570 CB ALA 4 38 -10.113 6.988 -4.437 0.00 0.00 4AKE -ATOM 571 HB1 ALA 4 38 -9.237 6.681 -3.825 0.00 0.00 4AKE -ATOM 572 HB2 ALA 4 38 -10.447 7.986 -4.080 0.00 0.00 4AKE -ATOM 573 HB3 ALA 4 38 -9.788 7.094 -5.494 0.00 0.00 4AKE -ATOM 574 C ALA 4 38 -10.850 4.644 -4.955 0.00 0.00 4AKE -ATOM 575 O ALA 4 38 -11.277 4.315 -6.054 0.00 0.00 4AKE -ATOM 576 N VAL 4 39 -10.050 3.813 -4.268 0.00 0.00 4AKE -ATOM 577 HN VAL 4 39 -9.626 4.139 -3.419 0.00 0.00 4AKE -ATOM 578 CA VAL 4 39 -9.698 2.468 -4.712 0.00 0.00 4AKE -ATOM 579 HA VAL 4 39 -9.261 2.534 -5.696 0.00 0.00 4AKE -ATOM 580 CB VAL 4 39 -8.667 1.886 -3.750 0.00 0.00 4AKE -ATOM 581 HB VAL 4 39 -9.000 2.078 -2.704 0.00 0.00 4AKE -ATOM 582 CG1 VAL 4 39 -8.456 0.370 -3.936 0.00 0.00 4AKE -ATOM 583 HG11 VAL 4 39 -8.214 0.150 -4.998 0.00 0.00 4AKE -ATOM 584 HG12 VAL 4 39 -9.355 -0.212 -3.649 0.00 0.00 4AKE -ATOM 585 HG13 VAL 4 39 -7.604 0.027 -3.310 0.00 0.00 4AKE -ATOM 586 CG2 VAL 4 39 -7.339 2.624 -3.996 0.00 0.00 4AKE -ATOM 587 HG21 VAL 4 39 -7.451 3.724 -3.904 0.00 0.00 4AKE -ATOM 588 HG22 VAL 4 39 -6.957 2.403 -5.015 0.00 0.00 4AKE -ATOM 589 HG23 VAL 4 39 -6.570 2.294 -3.271 0.00 0.00 4AKE -ATOM 590 C VAL 4 39 -10.896 1.535 -4.863 0.00 0.00 4AKE -ATOM 591 O VAL 4 39 -10.975 0.724 -5.781 0.00 0.00 4AKE -ATOM 592 N LYS 4 40 -11.878 1.636 -3.954 0.00 0.00 4AKE -ATOM 593 HN LYS 4 40 -11.843 2.390 -3.303 0.00 0.00 4AKE -ATOM 594 CA LYS 4 40 -13.043 0.775 -3.917 0.00 0.00 4AKE -ATOM 595 HA LYS 4 40 -12.750 -0.230 -4.195 0.00 0.00 4AKE -ATOM 596 CB LYS 4 40 -13.587 0.793 -2.469 0.00 0.00 4AKE -ATOM 597 HB1 LYS 4 40 -13.872 1.843 -2.246 0.00 0.00 4AKE -ATOM 598 HB2 LYS 4 40 -12.745 0.516 -1.796 0.00 0.00 4AKE -ATOM 599 CG LYS 4 40 -14.767 -0.153 -2.207 0.00 0.00 4AKE -ATOM 600 HG1 LYS 4 40 -14.437 -1.202 -2.393 0.00 0.00 4AKE -ATOM 601 HG2 LYS 4 40 -15.582 0.048 -2.943 0.00 0.00 4AKE -ATOM 602 CD LYS 4 40 -15.351 -0.032 -0.786 0.00 0.00 4AKE -ATOM 603 HD1 LYS 4 40 -14.584 -0.315 -0.037 0.00 0.00 4AKE -ATOM 604 HD2 LYS 4 40 -16.164 -0.797 -0.722 0.00 0.00 4AKE -ATOM 605 CE LYS 4 40 -15.991 1.338 -0.488 0.00 0.00 4AKE -ATOM 606 HE1 LYS 4 40 -16.930 1.202 0.091 0.00 0.00 4AKE -ATOM 607 HE2 LYS 4 40 -16.231 1.860 -1.441 0.00 0.00 4AKE -ATOM 608 NZ LYS 4 40 -15.091 2.212 0.308 0.00 0.00 4AKE -ATOM 609 HZ1 LYS 4 40 -14.163 2.292 -0.162 0.00 0.00 4AKE -ATOM 610 HZ2 LYS 4 40 -14.978 1.824 1.264 0.00 0.00 4AKE -ATOM 611 HZ3 LYS 4 40 -15.515 3.160 0.396 0.00 0.00 4AKE -ATOM 612 C LYS 4 40 -14.134 1.190 -4.897 0.00 0.00 4AKE -ATOM 613 O LYS 4 40 -14.778 0.343 -5.504 0.00 0.00 4AKE -ATOM 614 N SER 4 41 -14.376 2.504 -5.075 0.00 0.00 4AKE -ATOM 615 HN SER 4 41 -13.900 3.215 -4.548 0.00 0.00 4AKE -ATOM 616 CA SER 4 41 -15.274 3.016 -6.107 0.00 0.00 4AKE -ATOM 617 HA SER 4 41 -16.149 2.384 -6.169 0.00 0.00 4AKE -ATOM 618 CB SER 4 41 -15.732 4.476 -5.824 0.00 0.00 4AKE -ATOM 619 HB1 SER 4 41 -16.467 4.446 -4.989 0.00 0.00 4AKE -ATOM 620 HB2 SER 4 41 -16.250 4.913 -6.708 0.00 0.00 4AKE -ATOM 621 OG SER 4 41 -14.646 5.311 -5.411 0.00 0.00 4AKE -ATOM 622 HG1 SER 4 41 -14.387 5.875 -6.164 0.00 0.00 4AKE -ATOM 623 C SER 4 41 -14.646 2.997 -7.485 0.00 0.00 4AKE -ATOM 624 O SER 4 41 -15.336 3.094 -8.494 0.00 0.00 4AKE -ATOM 625 N GLY 4 42 -13.306 2.892 -7.557 0.00 0.00 4AKE -ATOM 626 HN GLY 4 42 -12.781 2.838 -6.710 0.00 0.00 4AKE -ATOM 627 CA GLY 4 42 -12.558 2.895 -8.807 0.00 0.00 4AKE -ATOM 628 HA1 GLY 4 42 -13.085 2.301 -9.540 0.00 0.00 4AKE -ATOM 629 HA2 GLY 4 42 -11.566 2.530 -8.586 0.00 0.00 4AKE -ATOM 630 C GLY 4 42 -12.404 4.281 -9.361 0.00 0.00 4AKE -ATOM 631 O GLY 4 42 -12.317 4.488 -10.569 0.00 0.00 4AKE -ATOM 632 N SER 4 43 -12.328 5.280 -8.466 0.00 0.00 4AKE -ATOM 633 HN SER 4 43 -12.300 5.040 -7.495 0.00 0.00 4AKE -ATOM 634 CA SER 4 43 -12.243 6.689 -8.806 0.00 0.00 4AKE -ATOM 635 HA SER 4 43 -13.067 6.922 -9.464 0.00 0.00 4AKE -ATOM 636 CB SER 4 43 -12.273 7.637 -7.580 0.00 0.00 4AKE -ATOM 637 HB1 SER 4 43 -12.202 8.698 -7.913 0.00 0.00 4AKE -ATOM 638 HB2 SER 4 43 -11.395 7.423 -6.930 0.00 0.00 4AKE -ATOM 639 OG SER 4 43 -13.475 7.468 -6.827 0.00 0.00 4AKE -ATOM 640 HG1 SER 4 43 -13.444 8.111 -6.107 0.00 0.00 4AKE -ATOM 641 C SER 4 43 -10.953 7.000 -9.515 0.00 0.00 4AKE -ATOM 642 O SER 4 43 -9.883 6.546 -9.115 0.00 0.00 4AKE -ATOM 643 N GLU 4 44 -11.016 7.800 -10.598 0.00 0.00 4AKE -ATOM 644 HN GLU 4 44 -11.894 8.111 -10.944 0.00 0.00 4AKE -ATOM 645 CA GLU 4 44 -9.861 8.108 -11.418 0.00 0.00 4AKE -ATOM 646 HA GLU 4 44 -9.538 7.169 -11.827 0.00 0.00 4AKE -ATOM 647 CB GLU 4 44 -10.236 9.048 -12.589 0.00 0.00 4AKE -ATOM 648 HB1 GLU 4 44 -10.615 10.019 -12.206 0.00 0.00 4AKE -ATOM 649 HB2 GLU 4 44 -11.066 8.565 -13.159 0.00 0.00 4AKE -ATOM 650 CG GLU 4 44 -9.069 9.281 -13.584 0.00 0.00 4AKE -ATOM 651 HG1 GLU 4 44 -8.269 9.893 -13.119 0.00 0.00 4AKE -ATOM 652 HG2 GLU 4 44 -9.434 9.807 -14.489 0.00 0.00 4AKE -ATOM 653 CD GLU 4 44 -8.481 7.941 -13.999 0.00 0.00 4AKE -ATOM 654 OE1 GLU 4 44 -9.273 7.045 -14.396 0.00 0.00 4AKE -ATOM 655 OE2 GLU 4 44 -7.272 7.694 -13.764 0.00 0.00 4AKE -ATOM 656 C GLU 4 44 -8.671 8.645 -10.643 0.00 0.00 4AKE -ATOM 657 O GLU 4 44 -7.580 8.079 -10.649 0.00 0.00 4AKE -ATOM 658 N LEU 4 45 -8.897 9.705 -9.861 0.00 0.00 4AKE -ATOM 659 HN LEU 4 45 -9.779 10.159 -9.868 0.00 0.00 4AKE -ATOM 660 CA LEU 4 45 -7.943 10.163 -8.885 0.00 0.00 4AKE -ATOM 661 HA LEU 4 45 -6.950 10.101 -9.309 0.00 0.00 4AKE -ATOM 662 CB LEU 4 45 -8.272 11.631 -8.541 0.00 0.00 4AKE -ATOM 663 HB1 LEU 4 45 -9.249 11.673 -8.010 0.00 0.00 4AKE -ATOM 664 HB2 LEU 4 45 -8.395 12.197 -9.492 0.00 0.00 4AKE -ATOM 665 CG LEU 4 45 -7.215 12.365 -7.698 0.00 0.00 4AKE -ATOM 666 HG LEU 4 45 -7.004 11.767 -6.780 0.00 0.00 4AKE -ATOM 667 CD1 LEU 4 45 -5.905 12.565 -8.472 0.00 0.00 4AKE -ATOM 668 HD11 LEU 4 45 -6.095 13.163 -9.390 0.00 0.00 4AKE -ATOM 669 HD12 LEU 4 45 -5.450 11.599 -8.766 0.00 0.00 4AKE -ATOM 670 HD13 LEU 4 45 -5.174 13.120 -7.847 0.00 0.00 4AKE -ATOM 671 CD2 LEU 4 45 -7.772 13.725 -7.256 0.00 0.00 4AKE -ATOM 672 HD21 LEU 4 45 -8.716 13.596 -6.686 0.00 0.00 4AKE -ATOM 673 HD22 LEU 4 45 -7.991 14.365 -8.138 0.00 0.00 4AKE -ATOM 674 HD23 LEU 4 45 -7.043 14.261 -6.613 0.00 0.00 4AKE -ATOM 675 C LEU 4 45 -7.987 9.287 -7.632 0.00 0.00 4AKE -ATOM 676 O LEU 4 45 -8.877 9.413 -6.791 0.00 0.00 4AKE -ATOM 677 N GLY 4 46 -7.030 8.345 -7.486 0.00 0.00 4AKE -ATOM 678 HN GLY 4 46 -6.379 8.161 -8.228 0.00 0.00 4AKE -ATOM 679 CA GLY 4 46 -6.870 7.577 -6.257 0.00 0.00 4AKE -ATOM 680 HA1 GLY 4 46 -7.672 7.786 -5.566 0.00 0.00 4AKE -ATOM 681 HA2 GLY 4 46 -5.909 7.851 -5.847 0.00 0.00 4AKE -ATOM 682 C GLY 4 46 -6.834 6.087 -6.436 0.00 0.00 4AKE -ATOM 683 O GLY 4 46 -6.233 5.400 -5.616 0.00 0.00 4AKE -ATOM 684 N LYS 4 47 -7.448 5.513 -7.496 0.00 0.00 4AKE -ATOM 685 HN LYS 4 47 -7.978 6.072 -8.136 0.00 0.00 4AKE -ATOM 686 CA LYS 4 47 -7.478 4.061 -7.694 0.00 0.00 4AKE -ATOM 687 HA LYS 4 47 -7.936 3.658 -6.805 0.00 0.00 4AKE -ATOM 688 CB LYS 4 47 -8.352 3.614 -8.905 0.00 0.00 4AKE -ATOM 689 HB1 LYS 4 47 -9.275 4.230 -8.924 0.00 0.00 4AKE -ATOM 690 HB2 LYS 4 47 -8.674 2.564 -8.713 0.00 0.00 4AKE -ATOM 691 CG LYS 4 47 -7.656 3.643 -10.284 0.00 0.00 4AKE -ATOM 692 HG1 LYS 4 47 -6.771 2.963 -10.236 0.00 0.00 4AKE -ATOM 693 HG2 LYS 4 47 -7.278 4.666 -10.493 0.00 0.00 4AKE -ATOM 694 CD LYS 4 47 -8.538 3.112 -11.430 0.00 0.00 4AKE -ATOM 695 HD1 LYS 4 47 -9.229 2.343 -11.013 0.00 0.00 4AKE -ATOM 696 HD2 LYS 4 47 -7.889 2.585 -12.167 0.00 0.00 4AKE -ATOM 697 CE LYS 4 47 -9.359 4.178 -12.169 0.00 0.00 4AKE -ATOM 698 HE1 LYS 4 47 -9.962 4.775 -11.452 0.00 0.00 4AKE -ATOM 699 HE2 LYS 4 47 -10.044 3.691 -12.899 0.00 0.00 4AKE -ATOM 700 NZ LYS 4 47 -8.460 5.082 -12.909 0.00 0.00 4AKE -ATOM 701 HZ1 LYS 4 47 -7.846 4.588 -13.573 0.00 0.00 4AKE -ATOM 702 HZ2 LYS 4 47 -7.874 5.666 -12.283 0.00 0.00 4AKE -ATOM 703 HZ3 LYS 4 47 -8.988 5.794 -13.500 0.00 0.00 4AKE -ATOM 704 C LYS 4 47 -6.111 3.387 -7.798 0.00 0.00 4AKE -ATOM 705 O LYS 4 47 -5.949 2.215 -7.466 0.00 0.00 4AKE -ATOM 706 N GLN 4 48 -5.089 4.144 -8.247 0.00 0.00 4AKE -ATOM 707 HN GLN 4 48 -5.272 5.108 -8.461 0.00 0.00 4AKE -ATOM 708 CA GLN 4 48 -3.711 3.735 -8.443 0.00 0.00 4AKE -ATOM 709 HA GLN 4 48 -3.696 2.858 -9.078 0.00 0.00 4AKE -ATOM 710 CB GLN 4 48 -2.886 4.895 -9.080 0.00 0.00 4AKE -ATOM 711 HB1 GLN 4 48 -1.872 4.487 -9.308 0.00 0.00 4AKE -ATOM 712 HB2 GLN 4 48 -2.746 5.707 -8.332 0.00 0.00 4AKE -ATOM 713 CG GLN 4 48 -3.432 5.526 -10.393 0.00 0.00 4AKE -ATOM 714 HG1 GLN 4 48 -3.807 4.730 -11.068 0.00 0.00 4AKE -ATOM 715 HG2 GLN 4 48 -2.586 6.043 -10.898 0.00 0.00 4AKE -ATOM 716 CD GLN 4 48 -4.533 6.574 -10.188 0.00 0.00 4AKE -ATOM 717 OE1 GLN 4 48 -5.036 6.807 -9.085 0.00 0.00 4AKE -ATOM 718 NE2 GLN 4 48 -4.956 7.219 -11.294 0.00 0.00 4AKE -ATOM 719 HE21 GLN 4 48 -5.777 7.795 -11.214 0.00 0.00 4AKE -ATOM 720 HE22 GLN 4 48 -4.490 7.125 -12.169 0.00 0.00 4AKE -ATOM 721 C GLN 4 48 -3.001 3.373 -7.143 0.00 0.00 4AKE -ATOM 722 O GLN 4 48 -1.942 2.757 -7.132 0.00 0.00 4AKE -ATOM 723 N ALA 4 49 -3.565 3.795 -6.002 0.00 0.00 4AKE -ATOM 724 HN ALA 4 49 -4.433 4.290 -6.033 0.00 0.00 4AKE -ATOM 725 CA ALA 4 49 -2.967 3.643 -4.700 0.00 0.00 4AKE -ATOM 726 HA ALA 4 49 -1.917 3.895 -4.758 0.00 0.00 4AKE -ATOM 727 CB ALA 4 49 -3.703 4.599 -3.764 0.00 0.00 4AKE -ATOM 728 HB1 ALA 4 49 -4.790 4.361 -3.737 0.00 0.00 4AKE -ATOM 729 HB2 ALA 4 49 -3.587 5.638 -4.137 0.00 0.00 4AKE -ATOM 730 HB3 ALA 4 49 -3.306 4.536 -2.729 0.00 0.00 4AKE -ATOM 731 C ALA 4 49 -3.059 2.260 -4.091 0.00 0.00 4AKE -ATOM 732 O ALA 4 49 -2.352 1.970 -3.130 0.00 0.00 4AKE -ATOM 733 N LYS 4 50 -3.943 1.399 -4.625 0.00 0.00 4AKE -ATOM 734 HN LYS 4 50 -4.420 1.673 -5.455 0.00 0.00 4AKE -ATOM 735 CA LYS 4 50 -4.247 0.061 -4.144 0.00 0.00 4AKE -ATOM 736 HA LYS 4 50 -4.850 0.153 -3.254 0.00 0.00 4AKE -ATOM 737 CB LYS 4 50 -5.060 -0.642 -5.252 0.00 0.00 4AKE -ATOM 738 HB1 LYS 4 50 -4.428 -0.710 -6.170 0.00 0.00 4AKE -ATOM 739 HB2 LYS 4 50 -5.930 0.000 -5.511 0.00 0.00 4AKE -ATOM 740 CG LYS 4 50 -5.565 -2.046 -4.903 0.00 0.00 4AKE -ATOM 741 HG1 LYS 4 50 -6.225 -2.024 -4.010 0.00 0.00 4AKE -ATOM 742 HG2 LYS 4 50 -4.689 -2.695 -4.650 0.00 0.00 4AKE -ATOM 743 CD LYS 4 50 -6.277 -2.641 -6.119 0.00 0.00 4AKE -ATOM 744 HD1 LYS 4 50 -5.593 -2.458 -6.986 0.00 0.00 4AKE -ATOM 745 HD2 LYS 4 50 -7.221 -2.081 -6.301 0.00 0.00 4AKE -ATOM 746 CE LYS 4 50 -6.528 -4.136 -5.987 0.00 0.00 4AKE -ATOM 747 HE1 LYS 4 50 -7.349 -4.345 -5.268 0.00 0.00 4AKE -ATOM 748 HE2 LYS 4 50 -5.605 -4.667 -5.663 0.00 0.00 4AKE -ATOM 749 NZ LYS 4 50 -6.905 -4.639 -7.320 0.00 0.00 4AKE -ATOM 750 HZ1 LYS 4 50 -6.089 -4.465 -7.947 0.00 0.00 4AKE -ATOM 751 HZ2 LYS 4 50 -7.729 -4.109 -7.665 0.00 0.00 4AKE -ATOM 752 HZ3 LYS 4 50 -7.107 -5.655 -7.280 0.00 0.00 4AKE -ATOM 753 C LYS 4 50 -3.030 -0.770 -3.752 0.00 0.00 4AKE -ATOM 754 O LYS 4 50 -2.807 -1.053 -2.578 0.00 0.00 4AKE -ATOM 755 N ASP 4 51 -2.183 -1.102 -4.739 0.00 0.00 4AKE -ATOM 756 HN ASP 4 51 -2.381 -0.864 -5.694 0.00 0.00 4AKE -ATOM 757 CA ASP 4 51 -1.021 -1.956 -4.625 0.00 0.00 4AKE -ATOM 758 HA ASP 4 51 -1.343 -2.910 -4.227 0.00 0.00 4AKE -ATOM 759 CB ASP 4 51 -0.452 -2.133 -6.061 0.00 0.00 4AKE -ATOM 760 HB1 ASP 4 51 0.277 -2.963 -6.101 0.00 0.00 4AKE -ATOM 761 HB2 ASP 4 51 0.042 -1.193 -6.388 0.00 0.00 4AKE -ATOM 762 CG ASP 4 51 -1.589 -2.410 -7.039 0.00 0.00 4AKE -ATOM 763 OD1 ASP 4 51 -2.123 -3.545 -7.075 0.00 0.00 4AKE -ATOM 764 OD2 ASP 4 51 -2.004 -1.429 -7.711 0.00 0.00 4AKE -ATOM 765 C ASP 4 51 0.050 -1.383 -3.685 0.00 0.00 4AKE -ATOM 766 O ASP 4 51 0.827 -2.085 -3.036 0.00 0.00 4AKE -ATOM 767 N ILE 4 52 0.098 -0.042 -3.581 0.00 0.00 4AKE -ATOM 768 HN ILE 4 52 -0.575 0.481 -4.098 0.00 0.00 4AKE -ATOM 769 CA ILE 4 52 1.000 0.696 -2.715 0.00 0.00 4AKE -ATOM 770 HA ILE 4 52 1.976 0.240 -2.784 0.00 0.00 4AKE -ATOM 771 CB ILE 4 52 1.113 2.160 -3.142 0.00 0.00 4AKE -ATOM 772 HB ILE 4 52 0.128 2.659 -2.988 0.00 0.00 4AKE -ATOM 773 CG2 ILE 4 52 2.176 2.845 -2.262 0.00 0.00 4AKE -ATOM 774 HG21 ILE 4 52 3.138 2.295 -2.312 0.00 0.00 4AKE -ATOM 775 HG22 ILE 4 52 1.858 2.901 -1.199 0.00 0.00 4AKE -ATOM 776 HG23 ILE 4 52 2.364 3.879 -2.606 0.00 0.00 4AKE -ATOM 777 CG1 ILE 4 52 1.474 2.295 -4.645 0.00 0.00 4AKE -ATOM 778 HG11 ILE 4 52 0.779 1.679 -5.259 0.00 0.00 4AKE -ATOM 779 HG12 ILE 4 52 2.499 1.895 -4.804 0.00 0.00 4AKE -ATOM 780 CD ILE 4 52 1.391 3.735 -5.174 0.00 0.00 4AKE -ATOM 781 HD1 ILE 4 52 2.100 4.405 -4.646 0.00 0.00 4AKE -ATOM 782 HD2 ILE 4 52 0.360 4.129 -5.046 0.00 0.00 4AKE -ATOM 783 HD3 ILE 4 52 1.632 3.756 -6.259 0.00 0.00 4AKE -ATOM 784 C ILE 4 52 0.571 0.591 -1.252 0.00 0.00 4AKE -ATOM 785 O ILE 4 52 1.390 0.322 -0.367 0.00 0.00 4AKE -ATOM 786 N MET 4 53 -0.740 0.764 -0.973 0.00 0.00 4AKE -ATOM 787 HN MET 4 53 -1.379 0.948 -1.724 0.00 0.00 4AKE -ATOM 788 CA MET 4 53 -1.328 0.584 0.346 0.00 0.00 4AKE -ATOM 789 HA MET 4 53 -0.779 1.204 1.040 0.00 0.00 4AKE -ATOM 790 CB MET 4 53 -2.830 0.976 0.374 0.00 0.00 4AKE -ATOM 791 HB1 MET 4 53 -3.257 0.679 1.358 0.00 0.00 4AKE -ATOM 792 HB2 MET 4 53 -3.361 0.391 -0.412 0.00 0.00 4AKE -ATOM 793 CG MET 4 53 -3.091 2.481 0.165 0.00 0.00 4AKE -ATOM 794 HG1 MET 4 53 -2.900 2.728 -0.902 0.00 0.00 4AKE -ATOM 795 HG2 MET 4 53 -2.337 3.044 0.757 0.00 0.00 4AKE -ATOM 796 SD MET 4 53 -4.766 3.020 0.645 0.00 0.00 4AKE -ATOM 797 CE MET 4 53 -5.616 2.119 -0.681 0.00 0.00 4AKE -ATOM 798 HE1 MET 4 53 -5.618 1.023 -0.492 0.00 0.00 4AKE -ATOM 799 HE2 MET 4 53 -5.100 2.281 -1.653 0.00 0.00 4AKE -ATOM 800 HE3 MET 4 53 -6.666 2.459 -0.796 0.00 0.00 4AKE -ATOM 801 C MET 4 53 -1.197 -0.845 0.857 0.00 0.00 4AKE -ATOM 802 O MET 4 53 -0.742 -1.063 1.984 0.00 0.00 4AKE -ATOM 803 N ASP 4 54 -1.557 -1.837 0.019 0.00 0.00 4AKE -ATOM 804 HN ASP 4 54 -1.995 -1.630 -0.862 0.00 0.00 4AKE -ATOM 805 CA ASP 4 54 -1.454 -3.260 0.292 0.00 0.00 4AKE -ATOM 806 HA ASP 4 54 -2.008 -3.473 1.197 0.00 0.00 4AKE -ATOM 807 CB ASP 4 54 -2.096 -4.051 -0.889 0.00 0.00 4AKE -ATOM 808 HB1 ASP 4 54 -1.872 -5.133 -0.791 0.00 0.00 4AKE -ATOM 809 HB2 ASP 4 54 -1.674 -3.696 -1.851 0.00 0.00 4AKE -ATOM 810 CG ASP 4 54 -3.622 -3.918 -0.960 0.00 0.00 4AKE -ATOM 811 OD1 ASP 4 54 -4.251 -3.307 -0.051 0.00 0.00 4AKE -ATOM 812 OD2 ASP 4 54 -4.207 -4.468 -1.933 0.00 0.00 4AKE -ATOM 813 C ASP 4 54 0.001 -3.700 0.565 0.00 0.00 4AKE -ATOM 814 O ASP 4 54 0.287 -4.570 1.388 0.00 0.00 4AKE -ATOM 815 N ALA 4 55 1.002 -3.052 -0.073 0.00 0.00 4AKE -ATOM 816 HN ALA 4 55 0.770 -2.395 -0.791 0.00 0.00 4AKE -ATOM 817 CA ALA 4 55 2.406 -3.289 0.208 0.00 0.00 4AKE -ATOM 818 HA ALA 4 55 2.562 -4.358 0.227 0.00 0.00 4AKE -ATOM 819 CB ALA 4 55 3.275 -2.667 -0.907 0.00 0.00 4AKE -ATOM 820 HB1 ALA 4 55 3.129 -1.565 -0.938 0.00 0.00 4AKE -ATOM 821 HB2 ALA 4 55 2.960 -3.080 -1.890 0.00 0.00 4AKE -ATOM 822 HB3 ALA 4 55 4.349 -2.889 -0.746 0.00 0.00 4AKE -ATOM 823 C ALA 4 55 2.897 -2.756 1.555 0.00 0.00 4AKE -ATOM 824 O ALA 4 55 3.948 -3.178 2.046 0.00 0.00 4AKE -ATOM 825 N GLY 4 56 2.156 -1.808 2.167 0.00 0.00 4AKE -ATOM 826 HN GLY 4 56 1.266 -1.570 1.763 0.00 0.00 4AKE -ATOM 827 CA GLY 4 56 2.512 -1.146 3.417 0.00 0.00 4AKE -ATOM 828 HA1 GLY 4 56 3.044 -1.835 4.057 0.00 0.00 4AKE -ATOM 829 HA2 GLY 4 56 1.595 -0.786 3.855 0.00 0.00 4AKE -ATOM 830 C GLY 4 56 3.390 0.055 3.231 0.00 0.00 4AKE -ATOM 831 O GLY 4 56 4.001 0.530 4.183 0.00 0.00 4AKE -ATOM 832 N LYS 4 57 3.451 0.580 2.001 0.00 0.00 4AKE -ATOM 833 HN LYS 4 57 2.847 0.233 1.285 0.00 0.00 4AKE -ATOM 834 CA LYS 4 57 4.282 1.707 1.635 0.00 0.00 4AKE -ATOM 835 HA LYS 4 57 5.090 1.837 2.343 0.00 0.00 4AKE -ATOM 836 CB LYS 4 57 4.870 1.489 0.220 0.00 0.00 4AKE -ATOM 837 HB1 LYS 4 57 5.426 2.406 -0.089 0.00 0.00 4AKE -ATOM 838 HB2 LYS 4 57 4.030 1.335 -0.493 0.00 0.00 4AKE -ATOM 839 CG LYS 4 57 5.841 0.304 0.123 0.00 0.00 4AKE -ATOM 840 HG1 LYS 4 57 5.349 -0.630 0.474 0.00 0.00 4AKE -ATOM 841 HG2 LYS 4 57 6.695 0.521 0.810 0.00 0.00 4AKE -ATOM 842 CD LYS 4 57 6.344 0.152 -1.319 0.00 0.00 4AKE -ATOM 843 HD1 LYS 4 57 6.511 1.188 -1.702 0.00 0.00 4AKE -ATOM 844 HD2 LYS 4 57 5.532 -0.309 -1.929 0.00 0.00 4AKE -ATOM 845 CE LYS 4 57 7.644 -0.638 -1.428 0.00 0.00 4AKE -ATOM 846 HE1 LYS 4 57 7.483 -1.711 -1.186 0.00 0.00 4AKE -ATOM 847 HE2 LYS 4 57 8.412 -0.217 -0.740 0.00 0.00 4AKE -ATOM 848 NZ LYS 4 57 8.152 -0.525 -2.811 0.00 0.00 4AKE -ATOM 849 HZ1 LYS 4 57 8.302 0.485 -3.016 0.00 0.00 4AKE -ATOM 850 HZ2 LYS 4 57 7.445 -0.904 -3.473 0.00 0.00 4AKE -ATOM 851 HZ3 LYS 4 57 9.052 -1.034 -2.912 0.00 0.00 4AKE -ATOM 852 C LYS 4 57 3.472 2.992 1.619 0.00 0.00 4AKE -ATOM 853 O LYS 4 57 2.240 2.995 1.698 0.00 0.00 4AKE -ATOM 854 N LEU 4 58 4.142 4.148 1.496 0.00 0.00 4AKE -ATOM 855 HN LEU 4 58 5.149 4.170 1.560 0.00 0.00 4AKE -ATOM 856 CA LEU 4 58 3.437 5.392 1.260 0.00 0.00 4AKE -ATOM 857 HA LEU 4 58 2.503 5.363 1.803 0.00 0.00 4AKE -ATOM 858 CB LEU 4 58 4.223 6.625 1.750 0.00 0.00 4AKE -ATOM 859 HB1 LEU 4 58 3.585 7.533 1.675 0.00 0.00 4AKE -ATOM 860 HB2 LEU 4 58 5.093 6.774 1.069 0.00 0.00 4AKE -ATOM 861 CG LEU 4 58 4.777 6.519 3.182 0.00 0.00 4AKE -ATOM 862 HG LEU 4 58 5.376 5.576 3.259 0.00 0.00 4AKE -ATOM 863 CD1 LEU 4 58 5.743 7.683 3.417 0.00 0.00 4AKE -ATOM 864 HD11 LEU 4 58 5.225 8.659 3.322 0.00 0.00 4AKE -ATOM 865 HD12 LEU 4 58 6.555 7.642 2.656 0.00 0.00 4AKE -ATOM 866 HD13 LEU 4 58 6.206 7.601 4.421 0.00 0.00 4AKE -ATOM 867 CD2 LEU 4 58 3.686 6.488 4.266 0.00 0.00 4AKE -ATOM 868 HD21 LEU 4 58 3.048 5.589 4.140 0.00 0.00 4AKE -ATOM 869 HD22 LEU 4 58 3.066 7.403 4.193 0.00 0.00 4AKE -ATOM 870 HD23 LEU 4 58 4.173 6.450 5.264 0.00 0.00 4AKE -ATOM 871 C LEU 4 58 3.096 5.608 -0.212 0.00 0.00 4AKE -ATOM 872 O LEU 4 58 3.821 5.234 -1.131 0.00 0.00 4AKE -ATOM 873 N VAL 4 59 1.947 6.259 -0.464 0.00 0.00 4AKE -ATOM 874 HN VAL 4 59 1.384 6.560 0.291 0.00 0.00 4AKE -ATOM 875 CA VAL 4 59 1.517 6.686 -1.784 0.00 0.00 4AKE -ATOM 876 HA VAL 4 59 1.789 5.932 -2.509 0.00 0.00 4AKE -ATOM 877 CB VAL 4 59 -0.003 6.869 -1.792 0.00 0.00 4AKE -ATOM 878 HB VAL 4 59 -0.290 7.475 -0.901 0.00 0.00 4AKE -ATOM 879 CG1 VAL 4 59 -0.542 7.578 -3.051 0.00 0.00 4AKE -ATOM 880 HG11 VAL 4 59 -0.291 6.998 -3.963 0.00 0.00 4AKE -ATOM 881 HG12 VAL 4 59 -0.129 8.603 -3.155 0.00 0.00 4AKE -ATOM 882 HG13 VAL 4 59 -1.648 7.670 -2.988 0.00 0.00 4AKE -ATOM 883 CG2 VAL 4 59 -0.646 5.473 -1.687 0.00 0.00 4AKE -ATOM 884 HG21 VAL 4 59 -0.285 4.913 -0.800 0.00 0.00 4AKE -ATOM 885 HG22 VAL 4 59 -0.400 4.874 -2.591 0.00 0.00 4AKE -ATOM 886 HG23 VAL 4 59 -1.750 5.560 -1.625 0.00 0.00 4AKE -ATOM 887 C VAL 4 59 2.262 7.958 -2.163 0.00 0.00 4AKE -ATOM 888 O VAL 4 59 2.612 8.762 -1.302 0.00 0.00 4AKE -ATOM 889 N THR 4 60 2.531 8.161 -3.470 0.00 0.00 4AKE -ATOM 890 HN THR 4 60 2.185 7.535 -4.160 0.00 0.00 4AKE -ATOM 891 CA THR 4 60 3.279 9.288 -4.022 0.00 0.00 4AKE -ATOM 892 HA THR 4 60 4.295 9.224 -3.660 0.00 0.00 4AKE -ATOM 893 CB THR 4 60 3.273 9.280 -5.551 0.00 0.00 4AKE -ATOM 894 HB THR 4 60 3.761 10.198 -5.964 0.00 0.00 4AKE -ATOM 895 OG1 THR 4 60 1.944 9.167 -6.043 0.00 0.00 4AKE -ATOM 896 HG1 THR 4 60 1.466 9.910 -5.654 0.00 0.00 4AKE -ATOM 897 CG2 THR 4 60 4.013 8.053 -6.092 0.00 0.00 4AKE -ATOM 898 HG21 THR 4 60 3.494 7.116 -5.802 0.00 0.00 4AKE -ATOM 899 HG22 THR 4 60 5.058 8.023 -5.723 0.00 0.00 4AKE -ATOM 900 HG23 THR 4 60 4.030 8.101 -7.204 0.00 0.00 4AKE -ATOM 901 C THR 4 60 2.728 10.646 -3.624 0.00 0.00 4AKE -ATOM 902 O THR 4 60 1.519 10.875 -3.701 0.00 0.00 4AKE -ATOM 903 N ASP 4 61 3.608 11.592 -3.230 0.00 0.00 4AKE -ATOM 904 HN ASP 4 61 4.582 11.395 -3.131 0.00 0.00 4AKE -ATOM 905 CA ASP 4 61 3.231 12.891 -2.709 0.00 0.00 4AKE -ATOM 906 HA ASP 4 61 2.703 12.706 -1.781 0.00 0.00 4AKE -ATOM 907 CB ASP 4 61 4.487 13.738 -2.388 0.00 0.00 4AKE -ATOM 908 HB1 ASP 4 61 4.198 14.732 -1.987 0.00 0.00 4AKE -ATOM 909 HB2 ASP 4 61 5.115 13.881 -3.291 0.00 0.00 4AKE -ATOM 910 CG ASP 4 61 5.326 13.055 -1.325 0.00 0.00 4AKE -ATOM 911 OD1 ASP 4 61 4.777 12.742 -0.238 0.00 0.00 4AKE -ATOM 912 OD2 ASP 4 61 6.531 12.839 -1.573 0.00 0.00 4AKE -ATOM 913 C ASP 4 61 2.241 13.676 -3.571 0.00 0.00 4AKE -ATOM 914 O ASP 4 61 1.210 14.111 -3.065 0.00 0.00 4AKE -ATOM 915 N GLU 4 62 2.471 13.840 -4.895 0.00 0.00 4AKE -ATOM 916 HN GLU 4 62 3.295 13.477 -5.321 0.00 0.00 4AKE -ATOM 917 CA GLU 4 62 1.573 14.589 -5.772 0.00 0.00 4AKE -ATOM 918 HA GLU 4 62 1.521 15.588 -5.365 0.00 0.00 4AKE -ATOM 919 CB GLU 4 62 2.130 14.737 -7.209 0.00 0.00 4AKE -ATOM 920 HB1 GLU 4 62 3.187 15.084 -7.163 0.00 0.00 4AKE -ATOM 921 HB2 GLU 4 62 1.554 15.547 -7.717 0.00 0.00 4AKE -ATOM 922 CG GLU 4 62 2.060 13.487 -8.122 0.00 0.00 4AKE -ATOM 923 HG1 GLU 4 62 1.021 13.112 -8.213 0.00 0.00 4AKE -ATOM 924 HG2 GLU 4 62 2.716 12.671 -7.762 0.00 0.00 4AKE -ATOM 925 CD GLU 4 62 2.479 13.821 -9.552 0.00 0.00 4AKE -ATOM 926 OE1 GLU 4 62 2.068 14.904 -10.041 0.00 0.00 4AKE -ATOM 927 OE2 GLU 4 62 3.188 12.979 -10.152 0.00 0.00 4AKE -ATOM 928 C GLU 4 62 0.127 14.082 -5.807 0.00 0.00 4AKE -ATOM 929 O GLU 4 62 -0.822 14.855 -5.719 0.00 0.00 4AKE -ATOM 930 N LEU 4 63 -0.060 12.748 -5.856 0.00 0.00 4AKE -ATOM 931 HN LEU 4 63 0.755 12.189 -5.945 0.00 0.00 4AKE -ATOM 932 CA LEU 4 63 -1.335 12.049 -5.863 0.00 0.00 4AKE -ATOM 933 HA LEU 4 63 -1.909 12.419 -6.701 0.00 0.00 4AKE -ATOM 934 CB LEU 4 63 -1.025 10.539 -6.040 0.00 0.00 4AKE -ATOM 935 HB1 LEU 4 63 -0.443 10.182 -5.163 0.00 0.00 4AKE -ATOM 936 HB2 LEU 4 63 -0.362 10.450 -6.933 0.00 0.00 4AKE -ATOM 937 CG LEU 4 63 -2.203 9.567 -6.257 0.00 0.00 4AKE -ATOM 938 HG LEU 4 63 -2.757 9.456 -5.295 0.00 0.00 4AKE -ATOM 939 CD1 LEU 4 63 -3.188 10.048 -7.330 0.00 0.00 4AKE -ATOM 940 HD11 LEU 4 63 -2.651 10.249 -8.282 0.00 0.00 4AKE -ATOM 941 HD12 LEU 4 63 -3.703 10.978 -7.008 0.00 0.00 4AKE -ATOM 942 HD13 LEU 4 63 -3.959 9.271 -7.521 0.00 0.00 4AKE -ATOM 943 CD2 LEU 4 63 -1.644 8.194 -6.665 0.00 0.00 4AKE -ATOM 944 HD21 LEU 4 63 -0.935 7.812 -5.902 0.00 0.00 4AKE -ATOM 945 HD22 LEU 4 63 -1.088 8.284 -7.624 0.00 0.00 4AKE -ATOM 946 HD23 LEU 4 63 -2.460 7.456 -6.802 0.00 0.00 4AKE -ATOM 947 C LEU 4 63 -2.146 12.311 -4.598 0.00 0.00 4AKE -ATOM 948 O LEU 4 63 -3.339 12.615 -4.634 0.00 0.00 4AKE -ATOM 949 N VAL 4 64 -1.484 12.258 -3.427 0.00 0.00 4AKE -ATOM 950 HN VAL 4 64 -0.516 12.002 -3.422 0.00 0.00 4AKE -ATOM 951 CA VAL 4 64 -2.080 12.622 -2.152 0.00 0.00 4AKE -ATOM 952 HA VAL 4 64 -3.047 12.142 -2.087 0.00 0.00 4AKE -ATOM 953 CB VAL 4 64 -1.225 12.148 -0.981 0.00 0.00 4AKE -ATOM 954 HB VAL 4 64 -0.228 12.648 -1.012 0.00 0.00 4AKE -ATOM 955 CG1 VAL 4 64 -1.924 12.469 0.350 0.00 0.00 4AKE -ATOM 956 HG11 VAL 4 64 -2.920 11.981 0.386 0.00 0.00 4AKE -ATOM 957 HG12 VAL 4 64 -2.066 13.562 0.479 0.00 0.00 4AKE -ATOM 958 HG13 VAL 4 64 -1.311 12.100 1.200 0.00 0.00 4AKE -ATOM 959 CG2 VAL 4 64 -1.019 10.626 -1.078 0.00 0.00 4AKE -ATOM 960 HG21 VAL 4 64 -0.397 10.366 -1.959 0.00 0.00 4AKE -ATOM 961 HG22 VAL 4 64 -1.996 10.104 -1.159 0.00 0.00 4AKE -ATOM 962 HG23 VAL 4 64 -0.490 10.254 -0.174 0.00 0.00 4AKE -ATOM 963 C VAL 4 64 -2.334 14.127 -2.044 0.00 0.00 4AKE -ATOM 964 O VAL 4 64 -3.385 14.569 -1.589 0.00 0.00 4AKE -ATOM 965 N ILE 4 65 -1.374 14.967 -2.483 0.00 0.00 4AKE -ATOM 966 HN ILE 4 65 -0.511 14.587 -2.832 0.00 0.00 4AKE -ATOM 967 CA ILE 4 65 -1.485 16.422 -2.503 0.00 0.00 4AKE -ATOM 968 HA ILE 4 65 -1.714 16.742 -1.496 0.00 0.00 4AKE -ATOM 969 CB ILE 4 65 -0.160 17.066 -2.923 0.00 0.00 4AKE -ATOM 970 HB ILE 4 65 0.240 16.501 -3.797 0.00 0.00 4AKE -ATOM 971 CG2 ILE 4 65 -0.330 18.545 -3.335 0.00 0.00 4AKE -ATOM 972 HG21 ILE 4 65 -0.841 19.094 -2.516 0.00 0.00 4AKE -ATOM 973 HG22 ILE 4 65 -0.925 18.620 -4.270 0.00 0.00 4AKE -ATOM 974 HG23 ILE 4 65 0.663 19.005 -3.520 0.00 0.00 4AKE -ATOM 975 CG1 ILE 4 65 0.853 16.945 -1.762 0.00 0.00 4AKE -ATOM 976 HG11 ILE 4 65 0.845 15.899 -1.383 0.00 0.00 4AKE -ATOM 977 HG12 ILE 4 65 0.530 17.602 -0.927 0.00 0.00 4AKE -ATOM 978 CD ILE 4 65 2.292 17.290 -2.159 0.00 0.00 4AKE -ATOM 979 HD1 ILE 4 65 2.392 18.353 -2.452 0.00 0.00 4AKE -ATOM 980 HD2 ILE 4 65 2.628 16.661 -3.011 0.00 0.00 4AKE -ATOM 981 HD3 ILE 4 65 2.986 17.111 -1.308 0.00 0.00 4AKE -ATOM 982 C ILE 4 65 -2.645 16.916 -3.354 0.00 0.00 4AKE -ATOM 983 O ILE 4 65 -3.353 17.839 -2.949 0.00 0.00 4AKE -ATOM 984 N ALA 4 66 -2.890 16.307 -4.530 0.00 0.00 4AKE -ATOM 985 HN ALA 4 66 -2.247 15.622 -4.893 0.00 0.00 4AKE -ATOM 986 CA ALA 4 66 -4.081 16.522 -5.329 0.00 0.00 4AKE -ATOM 987 HA ALA 4 66 -4.138 17.577 -5.569 0.00 0.00 4AKE -ATOM 988 CB ALA 4 66 -3.997 15.729 -6.646 0.00 0.00 4AKE -ATOM 989 HB1 ALA 4 66 -3.954 14.636 -6.457 0.00 0.00 4AKE -ATOM 990 HB2 ALA 4 66 -3.084 16.019 -7.209 0.00 0.00 4AKE -ATOM 991 HB3 ALA 4 66 -4.880 15.947 -7.289 0.00 0.00 4AKE -ATOM 992 C ALA 4 66 -5.358 16.200 -4.556 0.00 0.00 4AKE -ATOM 993 O ALA 4 66 -6.155 17.096 -4.315 0.00 0.00 4AKE -ATOM 994 N LEU 4 67 -5.535 14.949 -4.060 0.00 0.00 4AKE -ATOM 995 HN LEU 4 67 -4.859 14.243 -4.264 0.00 0.00 4AKE -ATOM 996 CA LEU 4 67 -6.669 14.547 -3.219 0.00 0.00 4AKE -ATOM 997 HA LEU 4 67 -7.544 14.539 -3.851 0.00 0.00 4AKE -ATOM 998 CB LEU 4 67 -6.428 13.152 -2.566 0.00 0.00 4AKE -ATOM 999 HB1 LEU 4 67 -7.030 13.066 -1.633 0.00 0.00 4AKE -ATOM 1000 HB2 LEU 4 67 -5.359 13.083 -2.272 0.00 0.00 4AKE -ATOM 1001 CG LEU 4 67 -6.793 11.913 -3.409 0.00 0.00 4AKE -ATOM 1002 HG LEU 4 67 -6.098 11.851 -4.281 0.00 0.00 4AKE -ATOM 1003 CD1 LEU 4 67 -6.624 10.655 -2.543 0.00 0.00 4AKE -ATOM 1004 HD11 LEU 4 67 -7.290 10.716 -1.656 0.00 0.00 4AKE -ATOM 1005 HD12 LEU 4 67 -5.576 10.558 -2.191 0.00 0.00 4AKE -ATOM 1006 HD13 LEU 4 67 -6.898 9.747 -3.120 0.00 0.00 4AKE -ATOM 1007 CD2 LEU 4 67 -8.237 11.958 -3.929 0.00 0.00 4AKE -ATOM 1008 HD21 LEU 4 67 -8.375 12.792 -4.646 0.00 0.00 4AKE -ATOM 1009 HD22 LEU 4 67 -8.948 12.098 -3.088 0.00 0.00 4AKE -ATOM 1010 HD23 LEU 4 67 -8.489 11.015 -4.459 0.00 0.00 4AKE -ATOM 1011 C LEU 4 67 -7.017 15.506 -2.076 0.00 0.00 4AKE -ATOM 1012 O LEU 4 67 -8.181 15.827 -1.827 0.00 0.00 4AKE -ATOM 1013 N VAL 4 68 -6.000 15.991 -1.343 0.00 0.00 4AKE -ATOM 1014 HN VAL 4 68 -5.069 15.673 -1.533 0.00 0.00 4AKE -ATOM 1015 CA VAL 4 68 -6.172 16.981 -0.292 0.00 0.00 4AKE -ATOM 1016 HA VAL 4 68 -6.974 16.644 0.350 0.00 0.00 4AKE -ATOM 1017 CB VAL 4 68 -4.912 17.110 0.555 0.00 0.00 4AKE -ATOM 1018 HB VAL 4 68 -4.040 17.335 -0.102 0.00 0.00 4AKE -ATOM 1019 CG1 VAL 4 68 -5.051 18.222 1.614 0.00 0.00 4AKE -ATOM 1020 HG11 VAL 4 68 -5.974 18.074 2.214 0.00 0.00 4AKE -ATOM 1021 HG12 VAL 4 68 -5.097 19.226 1.142 0.00 0.00 4AKE -ATOM 1022 HG13 VAL 4 68 -4.180 18.207 2.302 0.00 0.00 4AKE -ATOM 1023 CG2 VAL 4 68 -4.673 15.768 1.269 0.00 0.00 4AKE -ATOM 1024 HG21 VAL 4 68 -4.518 14.942 0.547 0.00 0.00 4AKE -ATOM 1025 HG22 VAL 4 68 -5.535 15.516 1.921 0.00 0.00 4AKE -ATOM 1026 HG23 VAL 4 68 -3.768 15.844 1.904 0.00 0.00 4AKE -ATOM 1027 C VAL 4 68 -6.615 18.339 -0.824 0.00 0.00 4AKE -ATOM 1028 O VAL 4 68 -7.538 18.942 -0.286 0.00 0.00 4AKE -ATOM 1029 N LYS 4 69 -5.997 18.852 -1.908 0.00 0.00 4AKE -ATOM 1030 HN LYS 4 69 -5.293 18.323 -2.383 0.00 0.00 4AKE -ATOM 1031 CA LYS 4 69 -6.383 20.111 -2.535 0.00 0.00 4AKE -ATOM 1032 HA LYS 4 69 -6.365 20.874 -1.769 0.00 0.00 4AKE -ATOM 1033 CB LYS 4 69 -5.371 20.516 -3.639 0.00 0.00 4AKE -ATOM 1034 HB1 LYS 4 69 -5.821 21.294 -4.296 0.00 0.00 4AKE -ATOM 1035 HB2 LYS 4 69 -5.168 19.622 -4.270 0.00 0.00 4AKE -ATOM 1036 CG LYS 4 69 -4.066 21.070 -3.037 0.00 0.00 4AKE -ATOM 1037 HG1 LYS 4 69 -3.719 20.359 -2.250 0.00 0.00 4AKE -ATOM 1038 HG2 LYS 4 69 -4.297 22.038 -2.536 0.00 0.00 4AKE -ATOM 1039 CD LYS 4 69 -2.936 21.259 -4.064 0.00 0.00 4AKE -ATOM 1040 HD1 LYS 4 69 -3.301 21.925 -4.878 0.00 0.00 4AKE -ATOM 1041 HD2 LYS 4 69 -2.736 20.256 -4.508 0.00 0.00 4AKE -ATOM 1042 CE LYS 4 69 -1.665 21.837 -3.422 0.00 0.00 4AKE -ATOM 1043 HE1 LYS 4 69 -1.399 21.248 -2.517 0.00 0.00 4AKE -ATOM 1044 HE2 LYS 4 69 -1.827 22.895 -3.122 0.00 0.00 4AKE -ATOM 1045 NZ LYS 4 69 -0.513 21.783 -4.355 0.00 0.00 4AKE -ATOM 1046 HZ1 LYS 4 69 -0.707 22.364 -5.194 0.00 0.00 4AKE -ATOM 1047 HZ2 LYS 4 69 -0.357 20.797 -4.650 0.00 0.00 4AKE -ATOM 1048 HZ3 LYS 4 69 0.347 22.136 -3.881 0.00 0.00 4AKE -ATOM 1049 C LYS 4 69 -7.816 20.126 -3.056 0.00 0.00 4AKE -ATOM 1050 O LYS 4 69 -8.546 21.077 -2.773 0.00 0.00 4AKE -ATOM 1051 N GLU 4 70 -8.271 19.054 -3.743 0.00 0.00 4AKE -ATOM 1052 HN GLU 4 70 -7.641 18.338 -4.055 0.00 0.00 4AKE -ATOM 1053 CA GLU 4 70 -9.667 18.859 -4.122 0.00 0.00 4AKE -ATOM 1054 HA GLU 4 70 -9.944 19.646 -4.813 0.00 0.00 4AKE -ATOM 1055 CB GLU 4 70 -9.913 17.470 -4.782 0.00 0.00 4AKE -ATOM 1056 HB1 GLU 4 70 -10.976 17.426 -5.115 0.00 0.00 4AKE -ATOM 1057 HB2 GLU 4 70 -9.749 16.667 -4.030 0.00 0.00 4AKE -ATOM 1058 CG GLU 4 70 -9.037 17.124 -6.011 0.00 0.00 4AKE -ATOM 1059 HG1 GLU 4 70 -9.328 16.128 -6.403 0.00 0.00 4AKE -ATOM 1060 HG2 GLU 4 70 -7.969 17.090 -5.744 0.00 0.00 4AKE -ATOM 1061 CD GLU 4 70 -9.179 18.104 -7.168 0.00 0.00 4AKE -ATOM 1062 OE1 GLU 4 70 -10.248 18.072 -7.827 0.00 0.00 4AKE -ATOM 1063 OE2 GLU 4 70 -8.198 18.853 -7.417 0.00 0.00 4AKE -ATOM 1064 C GLU 4 70 -10.605 18.926 -2.916 0.00 0.00 4AKE -ATOM 1065 O GLU 4 70 -11.610 19.631 -2.883 0.00 0.00 4AKE -ATOM 1066 N ARG 4 71 -10.278 18.178 -1.840 0.00 0.00 4AKE -ATOM 1067 HN ARG 4 71 -9.457 17.609 -1.884 0.00 0.00 4AKE -ATOM 1068 CA ARG 4 71 -11.091 18.136 -0.640 0.00 0.00 4AKE -ATOM 1069 HA ARG 4 71 -12.091 17.911 -0.971 0.00 0.00 4AKE -ATOM 1070 CB ARG 4 71 -10.606 17.023 0.327 0.00 0.00 4AKE -ATOM 1071 HB1 ARG 4 71 -9.588 17.295 0.688 0.00 0.00 4AKE -ATOM 1072 HB2 ARG 4 71 -10.500 16.081 -0.255 0.00 0.00 4AKE -ATOM 1073 CG ARG 4 71 -11.533 16.781 1.543 0.00 0.00 4AKE -ATOM 1074 HG1 ARG 4 71 -11.587 17.721 2.138 0.00 0.00 4AKE -ATOM 1075 HG2 ARG 4 71 -11.075 16.011 2.200 0.00 0.00 4AKE -ATOM 1076 CD ARG 4 71 -12.950 16.324 1.180 0.00 0.00 4AKE -ATOM 1077 HD1 ARG 4 71 -12.921 15.279 0.793 0.00 0.00 4AKE -ATOM 1078 HD2 ARG 4 71 -13.405 16.970 0.396 0.00 0.00 4AKE -ATOM 1079 NE ARG 4 71 -13.794 16.374 2.423 0.00 0.00 4AKE -ATOM 1080 HE ARG 4 71 -13.949 15.564 2.973 0.00 0.00 4AKE -ATOM 1081 CZ ARG 4 71 -14.496 17.455 2.783 0.00 0.00 4AKE -ATOM 1082 NH1 ARG 4 71 -14.378 18.635 2.202 0.00 0.00 4AKE -ATOM 1083 HH11 ARG 4 71 -13.563 18.903 1.683 0.00 0.00 4AKE -ATOM 1084 HH12 ARG 4 71 -14.940 19.359 2.647 0.00 0.00 4AKE -ATOM 1085 NH2 ARG 4 71 -15.380 17.402 3.770 0.00 0.00 4AKE -ATOM 1086 HH21 ARG 4 71 -15.567 16.591 4.293 0.00 0.00 4AKE -ATOM 1087 HH22 ARG 4 71 -15.790 18.318 3.972 0.00 0.00 4AKE -ATOM 1088 C ARG 4 71 -11.196 19.451 0.124 0.00 0.00 4AKE -ATOM 1089 O ARG 4 71 -12.242 19.734 0.710 0.00 0.00 4AKE -ATOM 1090 N ILE 4 72 -10.126 20.264 0.146 0.00 0.00 4AKE -ATOM 1091 HN ILE 4 72 -9.289 19.973 -0.324 0.00 0.00 4AKE -ATOM 1092 CA ILE 4 72 -10.070 21.559 0.815 0.00 0.00 4AKE -ATOM 1093 HA ILE 4 72 -10.529 21.453 1.788 0.00 0.00 4AKE -ATOM 1094 CB ILE 4 72 -8.604 21.968 1.039 0.00 0.00 4AKE -ATOM 1095 HB ILE 4 72 -8.043 21.774 0.095 0.00 0.00 4AKE -ATOM 1096 CG2 ILE 4 72 -8.443 23.467 1.389 0.00 0.00 4AKE -ATOM 1097 HG21 ILE 4 72 -9.007 23.708 2.314 0.00 0.00 4AKE -ATOM 1098 HG22 ILE 4 72 -8.818 24.112 0.567 0.00 0.00 4AKE -ATOM 1099 HG23 ILE 4 72 -7.375 23.725 1.539 0.00 0.00 4AKE -ATOM 1100 CG1 ILE 4 72 -8.017 21.070 2.161 0.00 0.00 4AKE -ATOM 1101 HG11 ILE 4 72 -8.092 20.007 1.843 0.00 0.00 4AKE -ATOM 1102 HG12 ILE 4 72 -8.646 21.183 3.072 0.00 0.00 4AKE -ATOM 1103 CD ILE 4 72 -6.557 21.370 2.522 0.00 0.00 4AKE -ATOM 1104 HD1 ILE 4 72 -6.470 22.359 3.020 0.00 0.00 4AKE -ATOM 1105 HD2 ILE 4 72 -5.927 21.373 1.608 0.00 0.00 4AKE -ATOM 1106 HD3 ILE 4 72 -6.168 20.599 3.221 0.00 0.00 4AKE -ATOM 1107 C ILE 4 72 -10.904 22.631 0.110 0.00 0.00 4AKE -ATOM 1108 O ILE 4 72 -11.378 23.573 0.744 0.00 0.00 4AKE -ATOM 1109 N ALA 4 73 -11.149 22.504 -1.210 0.00 0.00 4AKE -ATOM 1110 HN ALA 4 73 -10.743 21.758 -1.738 0.00 0.00 4AKE -ATOM 1111 CA ALA 4 73 -11.997 23.417 -1.961 0.00 0.00 4AKE -ATOM 1112 HA ALA 4 73 -11.652 24.426 -1.775 0.00 0.00 4AKE -ATOM 1113 CB ALA 4 73 -11.870 23.100 -3.463 0.00 0.00 4AKE -ATOM 1114 HB1 ALA 4 73 -12.242 22.073 -3.679 0.00 0.00 4AKE -ATOM 1115 HB2 ALA 4 73 -10.807 23.154 -3.780 0.00 0.00 4AKE -ATOM 1116 HB3 ALA 4 73 -12.458 23.821 -4.069 0.00 0.00 4AKE -ATOM 1117 C ALA 4 73 -13.479 23.385 -1.575 0.00 0.00 4AKE -ATOM 1118 O ALA 4 73 -14.192 24.381 -1.697 0.00 0.00 4AKE -ATOM 1119 N GLN 4 74 -13.973 22.229 -1.090 0.00 0.00 4AKE -ATOM 1120 HN GLN 4 74 -13.359 21.449 -1.037 0.00 0.00 4AKE -ATOM 1121 CA GLN 4 74 -15.337 22.042 -0.619 0.00 0.00 4AKE -ATOM 1122 HA GLN 4 74 -16.004 22.240 -1.446 0.00 0.00 4AKE -ATOM 1123 CB GLN 4 74 -15.538 20.585 -0.126 0.00 0.00 4AKE -ATOM 1124 HB1 GLN 4 74 -16.261 20.569 0.722 0.00 0.00 4AKE -ATOM 1125 HB2 GLN 4 74 -14.566 20.241 0.278 0.00 0.00 4AKE -ATOM 1126 CG GLN 4 74 -16.087 19.559 -1.146 0.00 0.00 4AKE -ATOM 1127 HG1 GLN 4 74 -17.029 19.948 -1.586 0.00 0.00 4AKE -ATOM 1128 HG2 GLN 4 74 -16.323 18.617 -0.609 0.00 0.00 4AKE -ATOM 1129 CD GLN 4 74 -15.131 19.272 -2.303 0.00 0.00 4AKE -ATOM 1130 OE1 GLN 4 74 -15.045 20.011 -3.263 0.00 0.00 4AKE -ATOM 1131 NE2 GLN 4 74 -14.422 18.115 -2.226 0.00 0.00 4AKE -ATOM 1132 HE21 GLN 4 74 -13.748 17.996 -2.958 0.00 0.00 4AKE -ATOM 1133 HE22 GLN 4 74 -14.594 17.475 -1.498 0.00 0.00 4AKE -ATOM 1134 C GLN 4 74 -15.728 22.985 0.527 0.00 0.00 4AKE -ATOM 1135 O GLN 4 74 -15.025 23.097 1.533 0.00 0.00 4AKE -ATOM 1136 N GLU 4 75 -16.893 23.669 0.397 0.00 0.00 4AKE -ATOM 1137 HN GLU 4 75 -17.436 23.540 -0.424 0.00 0.00 4AKE -ATOM 1138 CA GLU 4 75 -17.323 24.765 1.264 0.00 0.00 4AKE -ATOM 1139 HA GLU 4 75 -16.588 25.543 1.108 0.00 0.00 4AKE -ATOM 1140 CB GLU 4 75 -18.705 25.359 0.859 0.00 0.00 4AKE -ATOM 1141 HB1 GLU 4 75 -19.530 24.823 1.377 0.00 0.00 4AKE -ATOM 1142 HB2 GLU 4 75 -18.858 25.203 -0.231 0.00 0.00 4AKE -ATOM 1143 CG GLU 4 75 -18.775 26.898 1.121 0.00 0.00 4AKE -ATOM 1144 HG1 GLU 4 75 -18.719 27.434 0.153 0.00 0.00 4AKE -ATOM 1145 HG2 GLU 4 75 -17.893 27.191 1.726 0.00 0.00 4AKE -ATOM 1146 CD GLU 4 75 -19.991 27.455 1.865 0.00 0.00 4AKE -ATOM 1147 OE1 GLU 4 75 -21.058 26.808 1.922 0.00 0.00 4AKE -ATOM 1148 OE2 GLU 4 75 -19.839 28.594 2.401 0.00 0.00 4AKE -ATOM 1149 C GLU 4 75 -17.316 24.487 2.766 0.00 0.00 4AKE -ATOM 1150 O GLU 4 75 -17.005 25.366 3.570 0.00 0.00 4AKE -ATOM 1151 N ASP 4 76 -17.594 23.233 3.189 0.00 0.00 4AKE -ATOM 1152 HN ASP 4 76 -17.809 22.520 2.523 0.00 0.00 4AKE -ATOM 1153 CA ASP 4 76 -17.519 22.775 4.568 0.00 0.00 4AKE -ATOM 1154 HA ASP 4 76 -18.294 23.301 5.108 0.00 0.00 4AKE -ATOM 1155 CB ASP 4 76 -17.849 21.253 4.637 0.00 0.00 4AKE -ATOM 1156 HB1 ASP 4 76 -18.919 21.117 4.370 0.00 0.00 4AKE -ATOM 1157 HB2 ASP 4 76 -17.696 20.864 5.663 0.00 0.00 4AKE -ATOM 1158 CG ASP 4 76 -17.049 20.402 3.671 0.00 0.00 4AKE -ATOM 1159 OD1 ASP 4 76 -15.893 20.018 3.985 0.00 0.00 4AKE -ATOM 1160 OD2 ASP 4 76 -17.584 20.049 2.597 0.00 0.00 4AKE -ATOM 1161 C ASP 4 76 -16.211 23.126 5.299 0.00 0.00 4AKE -ATOM 1162 O ASP 4 76 -16.205 23.526 6.466 0.00 0.00 4AKE -ATOM 1163 N CYS 4 77 -15.069 23.057 4.591 0.00 0.00 4AKE -ATOM 1164 HN CYS 4 77 -15.126 22.785 3.628 0.00 0.00 4AKE -ATOM 1165 CA CYS 4 77 -13.741 23.313 5.122 0.00 0.00 4AKE -ATOM 1166 HA CYS 4 77 -13.642 22.773 6.054 0.00 0.00 4AKE -ATOM 1167 CB CYS 4 77 -12.659 22.833 4.126 0.00 0.00 4AKE -ATOM 1168 HB1 CYS 4 77 -11.650 23.013 4.554 0.00 0.00 4AKE -ATOM 1169 HB2 CYS 4 77 -12.739 23.425 3.185 0.00 0.00 4AKE -ATOM 1170 SG CYS 4 77 -12.836 21.072 3.742 0.00 0.00 4AKE -ATOM 1171 HG1 CYS 4 77 -14.103 21.164 3.342 0.00 0.00 4AKE -ATOM 1172 C CYS 4 77 -13.438 24.774 5.417 0.00 0.00 4AKE -ATOM 1173 O CYS 4 77 -12.408 25.101 6.014 0.00 0.00 4AKE -ATOM 1174 N ARG 4 78 -14.318 25.720 5.024 0.00 0.00 4AKE -ATOM 1175 HN ARG 4 78 -15.154 25.437 4.541 0.00 0.00 4AKE -ATOM 1176 CA ARG 4 78 -14.059 27.147 5.139 0.00 0.00 4AKE -ATOM 1177 HA ARG 4 78 -13.146 27.334 4.589 0.00 0.00 4AKE -ATOM 1178 CB ARG 4 78 -15.177 27.992 4.474 0.00 0.00 4AKE -ATOM 1179 HB1 ARG 4 78 -15.368 27.578 3.456 0.00 0.00 4AKE -ATOM 1180 HB2 ARG 4 78 -14.793 29.029 4.341 0.00 0.00 4AKE -ATOM 1181 CG ARG 4 78 -16.518 28.070 5.237 0.00 0.00 4AKE -ATOM 1182 HG1 ARG 4 78 -16.325 28.430 6.268 0.00 0.00 4AKE -ATOM 1183 HG2 ARG 4 78 -16.972 27.056 5.295 0.00 0.00 4AKE -ATOM 1184 CD ARG 4 78 -17.506 29.022 4.565 0.00 0.00 4AKE -ATOM 1185 HD1 ARG 4 78 -17.829 28.604 3.586 0.00 0.00 4AKE -ATOM 1186 HD2 ARG 4 78 -17.025 30.015 4.401 0.00 0.00 4AKE -ATOM 1187 NE ARG 4 78 -18.681 29.187 5.490 0.00 0.00 4AKE -ATOM 1188 HE ARG 4 78 -18.917 28.441 6.093 0.00 0.00 4AKE -ATOM 1189 CZ ARG 4 78 -19.659 30.056 5.211 0.00 0.00 4AKE -ATOM 1190 NH1 ARG 4 78 -19.736 30.634 4.024 0.00 0.00 4AKE -ATOM 1191 HH11 ARG 4 78 -19.570 29.921 3.297 0.00 0.00 4AKE -ATOM 1192 HH12 ARG 4 78 -20.532 31.168 3.806 0.00 0.00 4AKE -ATOM 1193 NH2 ARG 4 78 -20.610 30.295 6.108 0.00 0.00 4AKE -ATOM 1194 HH21 ARG 4 78 -20.607 29.776 6.948 0.00 0.00 4AKE -ATOM 1195 HH22 ARG 4 78 -21.370 30.868 5.838 0.00 0.00 4AKE -ATOM 1196 C ARG 4 78 -13.806 27.642 6.563 0.00 0.00 4AKE -ATOM 1197 O ARG 4 78 -13.055 28.585 6.794 0.00 0.00 4AKE -ATOM 1198 N ASN 4 79 -14.409 26.981 7.573 0.00 0.00 4AKE -ATOM 1199 HN ASN 4 79 -14.953 26.173 7.343 0.00 0.00 4AKE -ATOM 1200 CA ASN 4 79 -14.239 27.331 8.974 0.00 0.00 4AKE -ATOM 1201 HA ASN 4 79 -13.814 28.326 9.050 0.00 0.00 4AKE -ATOM 1202 CB ASN 4 79 -15.604 27.279 9.700 0.00 0.00 4AKE -ATOM 1203 HB1 ASN 4 79 -15.485 27.120 10.793 0.00 0.00 4AKE -ATOM 1204 HB2 ASN 4 79 -16.248 26.479 9.287 0.00 0.00 4AKE -ATOM 1205 CG ASN 4 79 -16.226 28.656 9.529 0.00 0.00 4AKE -ATOM 1206 OD1 ASN 4 79 -15.759 29.623 10.109 0.00 0.00 4AKE -ATOM 1207 ND2 ASN 4 79 -17.277 28.774 8.687 0.00 0.00 4AKE -ATOM 1208 HD21 ASN 4 79 -17.572 29.713 8.520 0.00 0.00 4AKE -ATOM 1209 HD22 ASN 4 79 -17.605 27.978 8.201 0.00 0.00 4AKE -ATOM 1210 C ASN 4 79 -13.208 26.454 9.661 0.00 0.00 4AKE -ATOM 1211 O ASN 4 79 -13.050 26.457 10.885 0.00 0.00 4AKE -ATOM 1212 N GLY 4 80 -12.410 25.713 8.883 0.00 0.00 4AKE -ATOM 1213 HN GLY 4 80 -12.565 25.674 7.889 0.00 0.00 4AKE -ATOM 1214 CA GLY 4 80 -11.381 24.842 9.402 0.00 0.00 4AKE -ATOM 1215 HA1 GLY 4 80 -11.332 24.893 10.475 0.00 0.00 4AKE -ATOM 1216 HA2 GLY 4 80 -10.458 25.094 8.905 0.00 0.00 4AKE -ATOM 1217 C GLY 4 80 -11.671 23.429 9.065 0.00 0.00 4AKE -ATOM 1218 O GLY 4 80 -12.659 23.103 8.424 0.00 0.00 4AKE -ATOM 1219 N PHE 4 81 -10.766 22.554 9.480 0.00 0.00 4AKE -ATOM 1220 HN PHE 4 81 -10.023 22.790 10.101 0.00 0.00 4AKE -ATOM 1221 CA PHE 4 81 -10.749 21.199 9.020 0.00 0.00 4AKE -ATOM 1222 HA PHE 4 81 -11.733 20.762 9.140 0.00 0.00 4AKE -ATOM 1223 CB PHE 4 81 -10.280 21.067 7.537 0.00 0.00 4AKE -ATOM 1224 HB1 PHE 4 81 -11.080 21.449 6.866 0.00 0.00 4AKE -ATOM 1225 HB2 PHE 4 81 -10.096 20.004 7.279 0.00 0.00 4AKE -ATOM 1226 CG PHE 4 81 -9.024 21.862 7.275 0.00 0.00 4AKE -ATOM 1227 CD1 PHE 4 81 -9.098 23.166 6.756 0.00 0.00 4AKE -ATOM 1228 HD1 PHE 4 81 -10.062 23.572 6.483 0.00 0.00 4AKE -ATOM 1229 CE1 PHE 4 81 -7.943 23.949 6.633 0.00 0.00 4AKE -ATOM 1230 HE1 PHE 4 81 -8.014 24.952 6.243 0.00 0.00 4AKE -ATOM 1231 CZ PHE 4 81 -6.706 23.432 7.040 0.00 0.00 4AKE -ATOM 1232 HZ PHE 4 81 -5.819 24.043 7.000 0.00 0.00 4AKE -ATOM 1233 CD2 PHE 4 81 -7.770 21.339 7.623 0.00 0.00 4AKE -ATOM 1234 HD2 PHE 4 81 -7.706 20.336 8.020 0.00 0.00 4AKE -ATOM 1235 CE2 PHE 4 81 -6.615 22.121 7.518 0.00 0.00 4AKE -ATOM 1236 HE2 PHE 4 81 -5.658 21.712 7.811 0.00 0.00 4AKE -ATOM 1237 C PHE 4 81 -9.814 20.462 9.940 0.00 0.00 4AKE -ATOM 1238 O PHE 4 81 -9.014 21.053 10.667 0.00 0.00 4AKE -ATOM 1239 N LEU 4 82 -9.894 19.140 9.914 0.00 0.00 4AKE -ATOM 1240 HN LEU 4 82 -10.619 18.691 9.380 0.00 0.00 4AKE -ATOM 1241 CA LEU 4 82 -9.038 18.275 10.670 0.00 0.00 4AKE -ATOM 1242 HA LEU 4 82 -8.321 18.831 11.259 0.00 0.00 4AKE -ATOM 1243 CB LEU 4 82 -9.977 17.468 11.573 0.00 0.00 4AKE -ATOM 1244 HB1 LEU 4 82 -10.750 16.987 10.938 0.00 0.00 4AKE -ATOM 1245 HB2 LEU 4 82 -10.522 18.184 12.228 0.00 0.00 4AKE -ATOM 1246 CG LEU 4 82 -9.346 16.401 12.460 0.00 0.00 4AKE -ATOM 1247 HG LEU 4 82 -8.790 15.662 11.834 0.00 0.00 4AKE -ATOM 1248 CD1 LEU 4 82 -8.388 16.987 13.500 0.00 0.00 4AKE -ATOM 1249 HD11 LEU 4 82 -8.885 17.802 14.067 0.00 0.00 4AKE -ATOM 1250 HD12 LEU 4 82 -7.473 17.386 13.013 0.00 0.00 4AKE -ATOM 1251 HD13 LEU 4 82 -8.083 16.198 14.218 0.00 0.00 4AKE -ATOM 1252 CD2 LEU 4 82 -10.498 15.683 13.156 0.00 0.00 4AKE -ATOM 1253 HD21 LEU 4 82 -11.142 15.157 12.420 0.00 0.00 4AKE -ATOM 1254 HD22 LEU 4 82 -11.130 16.401 13.720 0.00 0.00 4AKE -ATOM 1255 HD23 LEU 4 82 -10.085 14.947 13.865 0.00 0.00 4AKE -ATOM 1256 C LEU 4 82 -8.279 17.404 9.690 0.00 0.00 4AKE -ATOM 1257 O LEU 4 82 -8.872 16.639 8.935 0.00 0.00 4AKE -ATOM 1258 N LEU 4 83 -6.944 17.524 9.637 0.00 0.00 4AKE -ATOM 1259 HN LEU 4 83 -6.455 18.124 10.281 0.00 0.00 4AKE -ATOM 1260 CA LEU 4 83 -6.111 16.763 8.728 0.00 0.00 4AKE -ATOM 1261 HA LEU 4 83 -6.701 16.417 7.892 0.00 0.00 4AKE -ATOM 1262 CB LEU 4 83 -4.933 17.622 8.192 0.00 0.00 4AKE -ATOM 1263 HB1 LEU 4 83 -4.079 16.969 7.912 0.00 0.00 4AKE -ATOM 1264 HB2 LEU 4 83 -4.583 18.282 9.015 0.00 0.00 4AKE -ATOM 1265 CG LEU 4 83 -5.266 18.486 6.956 0.00 0.00 4AKE -ATOM 1266 HG LEU 4 83 -6.165 19.099 7.190 0.00 0.00 4AKE -ATOM 1267 CD1 LEU 4 83 -4.104 19.436 6.632 0.00 0.00 4AKE -ATOM 1268 HD11 LEU 4 83 -3.189 18.852 6.395 0.00 0.00 4AKE -ATOM 1269 HD12 LEU 4 83 -3.880 20.094 7.497 0.00 0.00 4AKE -ATOM 1270 HD13 LEU 4 83 -4.354 20.070 5.755 0.00 0.00 4AKE -ATOM 1271 CD2 LEU 4 83 -5.578 17.629 5.720 0.00 0.00 4AKE -ATOM 1272 HD21 LEU 4 83 -6.478 17.004 5.884 0.00 0.00 4AKE -ATOM 1273 HD22 LEU 4 83 -4.724 16.957 5.497 0.00 0.00 4AKE -ATOM 1274 HD23 LEU 4 83 -5.760 18.274 4.835 0.00 0.00 4AKE -ATOM 1275 C LEU 4 83 -5.588 15.517 9.424 0.00 0.00 4AKE -ATOM 1276 O LEU 4 83 -4.773 15.580 10.346 0.00 0.00 4AKE -ATOM 1277 N ASP 4 84 -6.067 14.336 8.992 0.00 0.00 4AKE -ATOM 1278 HN ASP 4 84 -6.709 14.304 8.224 0.00 0.00 4AKE -ATOM 1279 CA ASP 4 84 -5.681 13.061 9.559 0.00 0.00 4AKE -ATOM 1280 HA ASP 4 84 -5.044 13.222 10.420 0.00 0.00 4AKE -ATOM 1281 CB ASP 4 84 -6.927 12.272 10.040 0.00 0.00 4AKE -ATOM 1282 HB1 ASP 4 84 -7.569 12.015 9.176 0.00 0.00 4AKE -ATOM 1283 HB2 ASP 4 84 -7.517 12.914 10.727 0.00 0.00 4AKE -ATOM 1284 CG ASP 4 84 -6.581 10.991 10.794 0.00 0.00 4AKE -ATOM 1285 OD1 ASP 4 84 -5.381 10.747 11.112 0.00 0.00 4AKE -ATOM 1286 OD2 ASP 4 84 -7.531 10.216 11.064 0.00 0.00 4AKE -ATOM 1287 C ASP 4 84 -4.859 12.299 8.524 0.00 0.00 4AKE -ATOM 1288 O ASP 4 84 -5.319 11.877 7.461 0.00 0.00 4AKE -ATOM 1289 N GLY 4 85 -3.554 12.126 8.797 0.00 0.00 4AKE -ATOM 1290 HN GLY 4 85 -3.198 12.523 9.641 0.00 0.00 4AKE -ATOM 1291 CA GLY 4 85 -2.700 11.309 7.949 0.00 0.00 4AKE -ATOM 1292 HA1 GLY 4 85 -3.294 10.519 7.511 0.00 0.00 4AKE -ATOM 1293 HA2 GLY 4 85 -1.903 10.942 8.572 0.00 0.00 4AKE -ATOM 1294 C GLY 4 85 -2.054 12.041 6.810 0.00 0.00 4AKE -ATOM 1295 O GLY 4 85 -1.361 11.410 6.010 0.00 0.00 4AKE -ATOM 1296 N PHE 4 86 -2.257 13.364 6.738 0.00 0.00 4AKE -ATOM 1297 HN PHE 4 86 -2.865 13.803 7.400 0.00 0.00 4AKE -ATOM 1298 CA PHE 4 86 -1.566 14.292 5.874 0.00 0.00 4AKE -ATOM 1299 HA PHE 4 86 -0.694 13.807 5.465 0.00 0.00 4AKE -ATOM 1300 CB PHE 4 86 -2.495 14.779 4.732 0.00 0.00 4AKE -ATOM 1301 HB1 PHE 4 86 -3.380 15.307 5.147 0.00 0.00 4AKE -ATOM 1302 HB2 PHE 4 86 -2.857 13.887 4.191 0.00 0.00 4AKE -ATOM 1303 CG PHE 4 86 -1.826 15.680 3.722 0.00 0.00 4AKE -ATOM 1304 CD1 PHE 4 86 -1.848 17.077 3.875 0.00 0.00 4AKE -ATOM 1305 HD1 PHE 4 86 -2.307 17.512 4.749 0.00 0.00 4AKE -ATOM 1306 CE1 PHE 4 86 -1.268 17.909 2.911 0.00 0.00 4AKE -ATOM 1307 HE1 PHE 4 86 -1.273 18.979 3.045 0.00 0.00 4AKE -ATOM 1308 CZ PHE 4 86 -0.682 17.357 1.767 0.00 0.00 4AKE -ATOM 1309 HZ PHE 4 86 -0.222 18.010 1.040 0.00 0.00 4AKE -ATOM 1310 CD2 PHE 4 86 -1.211 15.139 2.584 0.00 0.00 4AKE -ATOM 1311 HD2 PHE 4 86 -1.161 14.068 2.470 0.00 0.00 4AKE -ATOM 1312 CE2 PHE 4 86 -0.666 15.968 1.595 0.00 0.00 4AKE -ATOM 1313 HE2 PHE 4 86 -0.213 15.532 0.718 0.00 0.00 4AKE -ATOM 1314 C PHE 4 86 -1.166 15.477 6.747 0.00 0.00 4AKE -ATOM 1315 O PHE 4 86 -1.953 15.854 7.616 0.00 0.00 4AKE -ATOM 1316 N PRO 4 87 -0.014 16.098 6.570 0.00 0.00 4AKE -ATOM 1317 CD PRO 4 87 0.238 17.392 7.180 0.00 0.00 4AKE -ATOM 1318 HD1 PRO 4 87 -0.023 17.387 8.258 0.00 0.00 4AKE -ATOM 1319 HD2 PRO 4 87 -0.379 18.147 6.648 0.00 0.00 4AKE -ATOM 1320 CA PRO 4 87 1.092 15.639 5.747 0.00 0.00 4AKE -ATOM 1321 HA PRO 4 87 0.739 15.375 4.761 0.00 0.00 4AKE -ATOM 1322 CB PRO 4 87 2.033 16.841 5.694 0.00 0.00 4AKE -ATOM 1323 HB1 PRO 4 87 1.751 17.465 4.814 0.00 0.00 4AKE -ATOM 1324 HB2 PRO 4 87 3.108 16.574 5.610 0.00 0.00 4AKE -ATOM 1325 CG PRO 4 87 1.722 17.643 6.954 0.00 0.00 4AKE -ATOM 1326 HG1 PRO 4 87 2.313 17.263 7.814 0.00 0.00 4AKE -ATOM 1327 HG2 PRO 4 87 1.934 18.719 6.796 0.00 0.00 4AKE -ATOM 1328 C PRO 4 87 1.753 14.417 6.343 0.00 0.00 4AKE -ATOM 1329 O PRO 4 87 1.725 14.189 7.550 0.00 0.00 4AKE -ATOM 1330 N ARG 4 88 2.296 13.560 5.478 0.00 0.00 4AKE -ATOM 1331 HN ARG 4 88 2.168 13.710 4.490 0.00 0.00 4AKE -ATOM 1332 CA ARG 4 88 2.898 12.311 5.868 0.00 0.00 4AKE -ATOM 1333 HA ARG 4 88 2.754 12.147 6.926 0.00 0.00 4AKE -ATOM 1334 CB ARG 4 88 2.241 11.197 5.025 0.00 0.00 4AKE -ATOM 1335 HB1 ARG 4 88 2.704 11.170 4.012 0.00 0.00 4AKE -ATOM 1336 HB2 ARG 4 88 1.171 11.472 4.873 0.00 0.00 4AKE -ATOM 1337 CG ARG 4 88 2.286 9.805 5.667 0.00 0.00 4AKE -ATOM 1338 HG1 ARG 4 88 3.342 9.509 5.864 0.00 0.00 4AKE -ATOM 1339 HG2 ARG 4 88 1.873 9.098 4.912 0.00 0.00 4AKE -ATOM 1340 CD ARG 4 88 1.481 9.738 6.964 0.00 0.00 4AKE -ATOM 1341 HD1 ARG 4 88 0.543 10.326 6.873 0.00 0.00 4AKE -ATOM 1342 HD2 ARG 4 88 2.059 10.153 7.820 0.00 0.00 4AKE -ATOM 1343 NE ARG 4 88 1.207 8.283 7.195 0.00 0.00 4AKE -ATOM 1344 HE ARG 4 88 2.018 7.713 7.299 0.00 0.00 4AKE -ATOM 1345 CZ ARG 4 88 0.065 7.687 6.833 0.00 0.00 4AKE -ATOM 1346 NH1 ARG 4 88 -1.019 8.377 6.490 0.00 0.00 4AKE -ATOM 1347 HH11 ARG 4 88 -0.938 9.372 6.375 0.00 0.00 4AKE -ATOM 1348 HH12 ARG 4 88 -1.835 7.938 6.145 0.00 0.00 4AKE -ATOM 1349 NH2 ARG 4 88 0.025 6.357 6.797 0.00 0.00 4AKE -ATOM 1350 HH21 ARG 4 88 0.904 5.895 6.830 0.00 0.00 4AKE -ATOM 1351 HH22 ARG 4 88 -0.735 5.940 6.319 0.00 0.00 4AKE -ATOM 1352 C ARG 4 88 4.390 12.317 5.627 0.00 0.00 4AKE -ATOM 1353 O ARG 4 88 5.116 11.445 6.102 0.00 0.00 4AKE -ATOM 1354 N THR 4 89 4.861 13.306 4.860 0.00 0.00 4AKE -ATOM 1355 HN THR 4 89 4.258 14.022 4.521 0.00 0.00 4AKE -ATOM 1356 CA THR 4 89 6.241 13.476 4.460 0.00 0.00 4AKE -ATOM 1357 HA THR 4 89 6.890 12.950 5.144 0.00 0.00 4AKE -ATOM 1358 CB THR 4 89 6.503 13.022 3.014 0.00 0.00 4AKE -ATOM 1359 HB THR 4 89 7.584 13.140 2.771 0.00 0.00 4AKE -ATOM 1360 OG1 THR 4 89 5.717 13.761 2.090 0.00 0.00 4AKE -ATOM 1361 HG1 THR 4 89 5.666 13.258 1.239 0.00 0.00 4AKE -ATOM 1362 CG2 THR 4 89 6.133 11.547 2.834 0.00 0.00 4AKE -ATOM 1363 HG21 THR 4 89 5.040 11.397 2.949 0.00 0.00 4AKE -ATOM 1364 HG22 THR 4 89 6.662 10.919 3.579 0.00 0.00 4AKE -ATOM 1365 HG23 THR 4 89 6.416 11.207 1.813 0.00 0.00 4AKE -ATOM 1366 C THR 4 89 6.553 14.957 4.571 0.00 0.00 4AKE -ATOM 1367 O THR 4 89 5.648 15.785 4.659 0.00 0.00 4AKE -ATOM 1368 N ILE 4 90 7.850 15.328 4.544 0.00 0.00 4AKE -ATOM 1369 HN ILE 4 90 8.564 14.642 4.589 0.00 0.00 4AKE -ATOM 1370 CA ILE 4 90 8.326 16.705 4.404 0.00 0.00 4AKE -ATOM 1371 HA ILE 4 90 7.919 17.274 5.230 0.00 0.00 4AKE -ATOM 1372 CB ILE 4 90 9.858 16.761 4.543 0.00 0.00 4AKE -ATOM 1373 HB ILE 4 90 10.297 16.082 3.780 0.00 0.00 4AKE -ATOM 1374 CG2 ILE 4 90 10.398 18.180 4.258 0.00 0.00 4AKE -ATOM 1375 HG21 ILE 4 90 9.913 18.938 4.908 0.00 0.00 4AKE -ATOM 1376 HG22 ILE 4 90 10.211 18.493 3.207 0.00 0.00 4AKE -ATOM 1377 HG23 ILE 4 90 11.494 18.223 4.427 0.00 0.00 4AKE -ATOM 1378 CG1 ILE 4 90 10.354 16.216 5.916 0.00 0.00 4AKE -ATOM 1379 HG11 ILE 4 90 11.403 15.867 5.781 0.00 0.00 4AKE -ATOM 1380 HG12 ILE 4 90 9.758 15.329 6.218 0.00 0.00 4AKE -ATOM 1381 CD ILE 4 90 10.348 17.237 7.061 0.00 0.00 4AKE -ATOM 1382 HD1 ILE 4 90 9.343 17.694 7.181 0.00 0.00 4AKE -ATOM 1383 HD2 ILE 4 90 11.079 18.051 6.863 0.00 0.00 4AKE -ATOM 1384 HD3 ILE 4 90 10.634 16.757 8.020 0.00 0.00 4AKE -ATOM 1385 C ILE 4 90 7.763 17.403 3.139 0.00 0.00 4AKE -ATOM 1386 O ILE 4 90 7.156 18.458 3.313 0.00 0.00 4AKE -ATOM 1387 N PRO 4 91 7.804 16.879 1.892 0.00 0.00 4AKE -ATOM 1388 CD PRO 4 91 8.672 15.770 1.486 0.00 0.00 4AKE -ATOM 1389 HD1 PRO 4 91 8.204 14.823 1.815 0.00 0.00 4AKE -ATOM 1390 HD2 PRO 4 91 9.695 15.871 1.900 0.00 0.00 4AKE -ATOM 1391 CA PRO 4 91 7.208 17.539 0.724 0.00 0.00 4AKE -ATOM 1392 HA PRO 4 91 7.711 18.488 0.588 0.00 0.00 4AKE -ATOM 1393 CB PRO 4 91 7.435 16.521 -0.411 0.00 0.00 4AKE -ATOM 1394 HB1 PRO 4 91 7.483 17.008 -1.405 0.00 0.00 4AKE -ATOM 1395 HB2 PRO 4 91 6.625 15.754 -0.420 0.00 0.00 4AKE -ATOM 1396 CG PRO 4 91 8.732 15.809 -0.039 0.00 0.00 4AKE -ATOM 1397 HG1 PRO 4 91 8.783 14.789 -0.480 0.00 0.00 4AKE -ATOM 1398 HG2 PRO 4 91 9.606 16.411 -0.368 0.00 0.00 4AKE -ATOM 1399 C PRO 4 91 5.716 17.823 0.811 0.00 0.00 4AKE -ATOM 1400 O PRO 4 91 5.225 18.759 0.185 0.00 0.00 4AKE -ATOM 1401 N GLN 4 92 4.948 17.014 1.560 0.00 0.00 4AKE -ATOM 1402 HN GLN 4 92 5.357 16.210 1.988 0.00 0.00 4AKE -ATOM 1403 CA GLN 4 92 3.534 17.256 1.771 0.00 0.00 4AKE -ATOM 1404 HA GLN 4 92 3.081 17.544 0.834 0.00 0.00 4AKE -ATOM 1405 CB GLN 4 92 2.848 15.978 2.302 0.00 0.00 4AKE -ATOM 1406 HB1 GLN 4 92 1.820 16.225 2.647 0.00 0.00 4AKE -ATOM 1407 HB2 GLN 4 92 3.429 15.613 3.178 0.00 0.00 4AKE -ATOM 1408 CG GLN 4 92 2.758 14.867 1.236 0.00 0.00 4AKE -ATOM 1409 HG1 GLN 4 92 3.770 14.664 0.830 0.00 0.00 4AKE -ATOM 1410 HG2 GLN 4 92 2.118 15.193 0.393 0.00 0.00 4AKE -ATOM 1411 CD GLN 4 92 2.181 13.576 1.810 0.00 0.00 4AKE -ATOM 1412 OE1 GLN 4 92 1.483 13.555 2.827 0.00 0.00 4AKE -ATOM 1413 NE2 GLN 4 92 2.472 12.442 1.142 0.00 0.00 4AKE -ATOM 1414 HE21 GLN 4 92 3.265 12.469 0.505 0.00 0.00 4AKE -ATOM 1415 HE22 GLN 4 92 2.098 11.582 1.460 0.00 0.00 4AKE -ATOM 1416 C GLN 4 92 3.275 18.402 2.735 0.00 0.00 4AKE -ATOM 1417 O GLN 4 92 2.277 19.112 2.621 0.00 0.00 4AKE -ATOM 1418 N ALA 4 93 4.182 18.603 3.708 0.00 0.00 4AKE -ATOM 1419 HN ALA 4 93 5.000 18.030 3.755 0.00 0.00 4AKE -ATOM 1420 CA ALA 4 93 4.145 19.706 4.642 0.00 0.00 4AKE -ATOM 1421 HA ALA 4 93 3.137 19.811 5.019 0.00 0.00 4AKE -ATOM 1422 CB ALA 4 93 5.108 19.419 5.808 0.00 0.00 4AKE -ATOM 1423 HB1 ALA 4 93 6.153 19.315 5.447 0.00 0.00 4AKE -ATOM 1424 HB2 ALA 4 93 4.811 18.480 6.317 0.00 0.00 4AKE -ATOM 1425 HB3 ALA 4 93 5.081 20.243 6.549 0.00 0.00 4AKE -ATOM 1426 C ALA 4 93 4.498 21.013 3.953 0.00 0.00 4AKE -ATOM 1427 O ALA 4 93 3.774 22.003 4.074 0.00 0.00 4AKE -ATOM 1428 N ASP 4 94 5.579 21.010 3.151 0.00 0.00 4AKE -ATOM 1429 HN ASP 4 94 6.200 20.222 3.140 0.00 0.00 4AKE -ATOM 1430 CA ASP 4 94 5.997 22.107 2.297 0.00 0.00 4AKE -ATOM 1431 HA ASP 4 94 6.178 22.967 2.922 0.00 0.00 4AKE -ATOM 1432 CB ASP 4 94 7.329 21.735 1.600 0.00 0.00 4AKE -ATOM 1433 HB1 ASP 4 94 7.624 22.521 0.874 0.00 0.00 4AKE -ATOM 1434 HB2 ASP 4 94 7.231 20.771 1.065 0.00 0.00 4AKE -ATOM 1435 CG ASP 4 94 8.453 21.603 2.619 0.00 0.00 4AKE -ATOM 1436 OD1 ASP 4 94 8.362 22.230 3.711 0.00 0.00 4AKE -ATOM 1437 OD2 ASP 4 94 9.425 20.860 2.334 0.00 0.00 4AKE -ATOM 1438 C ASP 4 94 4.888 22.537 1.327 0.00 0.00 4AKE -ATOM 1439 O ASP 4 94 4.505 23.703 1.267 0.00 0.00 4AKE -ATOM 1440 N ALA 4 95 4.230 21.578 0.644 0.00 0.00 4AKE -ATOM 1441 HN ALA 4 95 4.596 20.646 0.650 0.00 0.00 4AKE -ATOM 1442 CA ALA 4 95 3.082 21.840 -0.208 0.00 0.00 4AKE -ATOM 1443 HA ALA 4 95 3.425 22.501 -0.995 0.00 0.00 4AKE -ATOM 1444 CB ALA 4 95 2.610 20.513 -0.825 0.00 0.00 4AKE -ATOM 1445 HB1 ALA 4 95 2.256 19.824 -0.029 0.00 0.00 4AKE -ATOM 1446 HB2 ALA 4 95 3.469 20.035 -1.345 0.00 0.00 4AKE -ATOM 1447 HB3 ALA 4 95 1.797 20.683 -1.558 0.00 0.00 4AKE -ATOM 1448 C ALA 4 95 1.864 22.511 0.446 0.00 0.00 4AKE -ATOM 1449 O ALA 4 95 1.031 23.113 -0.240 0.00 0.00 4AKE -ATOM 1450 N MET 4 96 1.710 22.422 1.785 0.00 0.00 4AKE -ATOM 1451 HN MET 4 96 2.369 21.885 2.316 0.00 0.00 4AKE -ATOM 1452 CA MET 4 96 0.747 23.217 2.535 0.00 0.00 4AKE -ATOM 1453 HA MET 4 96 -0.193 23.227 2.003 0.00 0.00 4AKE -ATOM 1454 CB MET 4 96 0.518 22.698 3.975 0.00 0.00 4AKE -ATOM 1455 HB1 MET 4 96 -0.079 23.458 4.530 0.00 0.00 4AKE -ATOM 1456 HB2 MET 4 96 1.497 22.606 4.493 0.00 0.00 4AKE -ATOM 1457 CG MET 4 96 -0.222 21.358 4.067 0.00 0.00 4AKE -ATOM 1458 HG1 MET 4 96 0.361 20.603 3.492 0.00 0.00 4AKE -ATOM 1459 HG2 MET 4 96 -1.213 21.458 3.574 0.00 0.00 4AKE -ATOM 1460 SD MET 4 96 -0.437 20.763 5.774 0.00 0.00 4AKE -ATOM 1461 CE MET 4 96 -1.370 22.157 6.472 0.00 0.00 4AKE -ATOM 1462 HE1 MET 4 96 -2.272 22.374 5.865 0.00 0.00 4AKE -ATOM 1463 HE2 MET 4 96 -0.749 23.078 6.514 0.00 0.00 4AKE -ATOM 1464 HE3 MET 4 96 -1.698 21.933 7.508 0.00 0.00 4AKE -ATOM 1465 C MET 4 96 1.189 24.663 2.681 0.00 0.00 4AKE -ATOM 1466 O MET 4 96 0.361 25.572 2.611 0.00 0.00 4AKE -ATOM 1467 N LYS 4 97 2.501 24.899 2.895 0.00 0.00 4AKE -ATOM 1468 HN LYS 4 97 3.155 24.137 2.856 0.00 0.00 4AKE -ATOM 1469 CA LYS 4 97 3.094 26.210 3.086 0.00 0.00 4AKE -ATOM 1470 HA LYS 4 97 2.607 26.658 3.939 0.00 0.00 4AKE -ATOM 1471 CB LYS 4 97 4.619 26.150 3.361 0.00 0.00 4AKE -ATOM 1472 HB1 LYS 4 97 4.990 27.183 3.533 0.00 0.00 4AKE -ATOM 1473 HB2 LYS 4 97 5.155 25.760 2.463 0.00 0.00 4AKE -ATOM 1474 CG LYS 4 97 5.018 25.268 4.551 0.00 0.00 4AKE -ATOM 1475 HG1 LYS 4 97 5.259 24.251 4.165 0.00 0.00 4AKE -ATOM 1476 HG2 LYS 4 97 4.170 25.134 5.256 0.00 0.00 4AKE -ATOM 1477 CD LYS 4 97 6.244 25.810 5.305 0.00 0.00 4AKE -ATOM 1478 HD1 LYS 4 97 6.982 26.222 4.582 0.00 0.00 4AKE -ATOM 1479 HD2 LYS 4 97 6.737 24.948 5.807 0.00 0.00 4AKE -ATOM 1480 CE LYS 4 97 5.847 26.827 6.371 0.00 0.00 4AKE -ATOM 1481 HE1 LYS 4 97 4.940 26.462 6.907 0.00 0.00 4AKE -ATOM 1482 HE2 LYS 4 97 5.623 27.816 5.917 0.00 0.00 4AKE -ATOM 1483 NZ LYS 4 97 6.907 26.979 7.370 0.00 0.00 4AKE -ATOM 1484 HZ1 LYS 4 97 7.724 27.525 7.069 0.00 0.00 4AKE -ATOM 1485 HZ2 LYS 4 97 7.239 26.050 7.729 0.00 0.00 4AKE -ATOM 1486 HZ3 LYS 4 97 6.499 27.353 8.274 0.00 0.00 4AKE -ATOM 1487 C LYS 4 97 2.857 27.141 1.910 0.00 0.00 4AKE -ATOM 1488 O LYS 4 97 2.234 28.191 2.063 0.00 0.00 4AKE -ATOM 1489 N GLU 4 98 3.308 26.762 0.696 0.00 0.00 4AKE -ATOM 1490 HN GLU 4 98 3.863 25.930 0.578 0.00 0.00 4AKE -ATOM 1491 CA GLU 4 98 3.069 27.538 -0.511 0.00 0.00 4AKE -ATOM 1492 HA GLU 4 98 3.417 28.544 -0.325 0.00 0.00 4AKE -ATOM 1493 CB GLU 4 98 3.864 26.975 -1.711 0.00 0.00 4AKE -ATOM 1494 HB1 GLU 4 98 4.945 27.151 -1.505 0.00 0.00 4AKE -ATOM 1495 HB2 GLU 4 98 3.626 27.560 -2.627 0.00 0.00 4AKE -ATOM 1496 CG GLU 4 98 3.617 25.472 -2.005 0.00 0.00 4AKE -ATOM 1497 HG1 GLU 4 98 3.120 25.361 -2.989 0.00 0.00 4AKE -ATOM 1498 HG2 GLU 4 98 2.990 24.993 -1.230 0.00 0.00 4AKE -ATOM 1499 CD GLU 4 98 4.894 24.641 -2.079 0.00 0.00 4AKE -ATOM 1500 OE1 GLU 4 98 5.875 24.981 -1.379 0.00 0.00 4AKE -ATOM 1501 OE2 GLU 4 98 4.847 23.636 -2.838 0.00 0.00 4AKE -ATOM 1502 C GLU 4 98 1.599 27.665 -0.893 0.00 0.00 4AKE -ATOM 1503 O GLU 4 98 1.154 28.701 -1.379 0.00 0.00 4AKE -ATOM 1504 N ALA 4 99 0.773 26.630 -0.642 0.00 0.00 4AKE -ATOM 1505 HN ALA 4 99 1.149 25.784 -0.268 0.00 0.00 4AKE -ATOM 1506 CA ALA 4 99 -0.649 26.688 -0.915 0.00 0.00 4AKE -ATOM 1507 HA ALA 4 99 -0.788 27.207 -1.855 0.00 0.00 4AKE -ATOM 1508 CB ALA 4 99 -1.199 25.256 -1.071 0.00 0.00 4AKE -ATOM 1509 HB1 ALA 4 99 -1.119 24.704 -0.110 0.00 0.00 4AKE -ATOM 1510 HB2 ALA 4 99 -0.599 24.714 -1.832 0.00 0.00 4AKE -ATOM 1511 HB3 ALA 4 99 -2.262 25.278 -1.392 0.00 0.00 4AKE -ATOM 1512 C ALA 4 99 -1.464 27.470 0.124 0.00 0.00 4AKE -ATOM 1513 O ALA 4 99 -2.690 27.538 0.039 0.00 0.00 4AKE -ATOM 1514 N GLY 4 100 -0.810 28.098 1.126 0.00 0.00 4AKE -ATOM 1515 HN GLY 4 100 0.184 27.984 1.194 0.00 0.00 4AKE -ATOM 1516 CA GLY 4 100 -1.430 29.083 2.015 0.00 0.00 4AKE -ATOM 1517 HA1 GLY 4 100 -2.182 29.624 1.459 0.00 0.00 4AKE -ATOM 1518 HA2 GLY 4 100 -0.639 29.726 2.371 0.00 0.00 4AKE -ATOM 1519 C GLY 4 100 -2.109 28.502 3.227 0.00 0.00 4AKE -ATOM 1520 O GLY 4 100 -2.674 29.204 4.066 0.00 0.00 4AKE -ATOM 1521 N ILE 4 101 -2.085 27.173 3.364 0.00 0.00 4AKE -ATOM 1522 HN ILE 4 101 -1.552 26.634 2.709 0.00 0.00 4AKE -ATOM 1523 CA ILE 4 101 -2.828 26.455 4.378 0.00 0.00 4AKE -ATOM 1524 HA ILE 4 101 -3.741 26.995 4.588 0.00 0.00 4AKE -ATOM 1525 CB ILE 4 101 -3.206 25.053 3.906 0.00 0.00 4AKE -ATOM 1526 HB ILE 4 101 -2.265 24.463 3.795 0.00 0.00 4AKE -ATOM 1527 CG2 ILE 4 101 -4.118 24.379 4.950 0.00 0.00 4AKE -ATOM 1528 HG21 ILE 4 101 -5.064 24.951 5.053 0.00 0.00 4AKE -ATOM 1529 HG22 ILE 4 101 -3.628 24.309 5.943 0.00 0.00 4AKE -ATOM 1530 HG23 ILE 4 101 -4.377 23.349 4.623 0.00 0.00 4AKE -ATOM 1531 CG1 ILE 4 101 -3.919 25.046 2.530 0.00 0.00 4AKE -ATOM 1532 HG11 ILE 4 101 -3.609 25.911 1.903 0.00 0.00 4AKE -ATOM 1533 HG12 ILE 4 101 -5.017 25.141 2.682 0.00 0.00 4AKE -ATOM 1534 CD ILE 4 101 -3.612 23.765 1.746 0.00 0.00 4AKE -ATOM 1535 HD1 ILE 4 101 -3.918 22.865 2.320 0.00 0.00 4AKE -ATOM 1536 HD2 ILE 4 101 -2.520 23.700 1.545 0.00 0.00 4AKE -ATOM 1537 HD3 ILE 4 101 -4.148 23.767 0.772 0.00 0.00 4AKE -ATOM 1538 C ILE 4 101 -2.008 26.378 5.665 0.00 0.00 4AKE -ATOM 1539 O ILE 4 101 -1.077 25.590 5.807 0.00 0.00 4AKE -ATOM 1540 N ASN 4 102 -2.319 27.223 6.663 0.00 0.00 4AKE -ATOM 1541 HN ASN 4 102 -3.045 27.887 6.530 0.00 0.00 4AKE -ATOM 1542 CA ASN 4 102 -1.648 27.216 7.956 0.00 0.00 4AKE -ATOM 1543 HA ASN 4 102 -0.822 26.514 7.957 0.00 0.00 4AKE -ATOM 1544 CB ASN 4 102 -1.140 28.642 8.312 0.00 0.00 4AKE -ATOM 1545 HB1 ASN 4 102 -1.143 28.815 9.411 0.00 0.00 4AKE -ATOM 1546 HB2 ASN 4 102 -1.789 29.408 7.840 0.00 0.00 4AKE -ATOM 1547 CG ASN 4 102 0.299 28.892 7.849 0.00 0.00 4AKE -ATOM 1548 OD1 ASN 4 102 1.031 29.666 8.453 0.00 0.00 4AKE -ATOM 1549 ND2 ASN 4 102 0.738 28.237 6.750 0.00 0.00 4AKE -ATOM 1550 HD21 ASN 4 102 1.683 28.404 6.487 0.00 0.00 4AKE -ATOM 1551 HD22 ASN 4 102 0.147 27.599 6.265 0.00 0.00 4AKE -ATOM 1552 C ASN 4 102 -2.596 26.686 9.019 0.00 0.00 4AKE -ATOM 1553 O ASN 4 102 -3.814 26.825 8.896 0.00 0.00 4AKE -ATOM 1554 N VAL 4 103 -2.061 26.032 10.070 0.00 0.00 4AKE -ATOM 1555 HN VAL 4 103 -1.076 25.978 10.209 0.00 0.00 4AKE -ATOM 1556 CA VAL 4 103 -2.856 25.379 11.100 0.00 0.00 4AKE -ATOM 1557 HA VAL 4 103 -3.900 25.500 10.867 0.00 0.00 4AKE -ATOM 1558 CB VAL 4 103 -2.597 23.882 11.236 0.00 0.00 4AKE -ATOM 1559 HB VAL 4 103 -3.176 23.487 12.109 0.00 0.00 4AKE -ATOM 1560 CG1 VAL 4 103 -3.116 23.178 9.972 0.00 0.00 4AKE -ATOM 1561 HG11 VAL 4 103 -2.476 23.428 9.100 0.00 0.00 4AKE -ATOM 1562 HG12 VAL 4 103 -4.158 23.477 9.750 0.00 0.00 4AKE -ATOM 1563 HG13 VAL 4 103 -3.096 22.082 10.122 0.00 0.00 4AKE -ATOM 1564 CG2 VAL 4 103 -1.105 23.567 11.475 0.00 0.00 4AKE -ATOM 1565 HG21 VAL 4 103 -0.560 24.422 11.922 0.00 0.00 4AKE -ATOM 1566 HG22 VAL 4 103 -0.596 23.291 10.530 0.00 0.00 4AKE -ATOM 1567 HG23 VAL 4 103 -1.014 22.714 12.183 0.00 0.00 4AKE -ATOM 1568 C VAL 4 103 -2.687 25.995 12.469 0.00 0.00 4AKE -ATOM 1569 O VAL 4 103 -1.625 26.481 12.846 0.00 0.00 4AKE -ATOM 1570 N ASP 4 104 -3.762 25.934 13.268 0.00 0.00 4AKE -ATOM 1571 HN ASP 4 104 -4.609 25.500 12.977 0.00 0.00 4AKE -ATOM 1572 CA ASP 4 104 -3.821 26.479 14.599 0.00 0.00 4AKE -ATOM 1573 HA ASP 4 104 -3.236 27.391 14.640 0.00 0.00 4AKE -ATOM 1574 CB ASP 4 104 -5.305 26.784 14.958 0.00 0.00 4AKE -ATOM 1575 HB1 ASP 4 104 -5.347 27.391 15.885 0.00 0.00 4AKE -ATOM 1576 HB2 ASP 4 104 -5.857 25.836 15.120 0.00 0.00 4AKE -ATOM 1577 CG ASP 4 104 -6.013 27.554 13.852 0.00 0.00 4AKE -ATOM 1578 OD1 ASP 4 104 -5.648 28.711 13.559 0.00 0.00 4AKE -ATOM 1579 OD2 ASP 4 104 -6.962 26.975 13.250 0.00 0.00 4AKE -ATOM 1580 C ASP 4 104 -3.199 25.486 15.588 0.00 0.00 4AKE -ATOM 1581 O ASP 4 104 -2.482 25.866 16.509 0.00 0.00 4AKE -ATOM 1582 N TYR 4 105 -3.446 24.169 15.394 0.00 0.00 4AKE -ATOM 1583 HN TYR 4 105 -4.028 23.878 14.636 0.00 0.00 4AKE -ATOM 1584 CA TYR 4 105 -2.885 23.120 16.233 0.00 0.00 4AKE -ATOM 1585 HA TYR 4 105 -2.133 23.540 16.884 0.00 0.00 4AKE -ATOM 1586 CB TYR 4 105 -3.966 22.409 17.086 0.00 0.00 4AKE -ATOM 1587 HB1 TYR 4 105 -3.551 21.513 17.598 0.00 0.00 4AKE -ATOM 1588 HB2 TYR 4 105 -4.798 22.083 16.436 0.00 0.00 4AKE -ATOM 1589 CG TYR 4 105 -4.504 23.315 18.148 0.00 0.00 4AKE -ATOM 1590 CD1 TYR 4 105 -3.899 23.323 19.413 0.00 0.00 4AKE -ATOM 1591 HD1 TYR 4 105 -3.044 22.688 19.598 0.00 0.00 4AKE -ATOM 1592 CE1 TYR 4 105 -4.404 24.136 20.435 0.00 0.00 4AKE -ATOM 1593 HE1 TYR 4 105 -3.953 24.118 21.414 0.00 0.00 4AKE -ATOM 1594 CZ TYR 4 105 -5.506 24.960 20.192 0.00 0.00 4AKE -ATOM 1595 OH TYR 4 105 -6.013 25.737 21.251 0.00 0.00 4AKE -ATOM 1596 HH TYR 4 105 -6.250 25.116 21.959 0.00 0.00 4AKE -ATOM 1597 CD2 TYR 4 105 -5.620 24.136 17.913 0.00 0.00 4AKE -ATOM 1598 HD2 TYR 4 105 -6.095 24.122 16.943 0.00 0.00 4AKE -ATOM 1599 CE2 TYR 4 105 -6.113 24.967 18.930 0.00 0.00 4AKE -ATOM 1600 HE2 TYR 4 105 -6.976 25.591 18.751 0.00 0.00 4AKE -ATOM 1601 C TYR 4 105 -2.198 22.010 15.449 0.00 0.00 4AKE -ATOM 1602 O TYR 4 105 -2.620 21.593 14.371 0.00 0.00 4AKE -ATOM 1603 N VAL 4 106 -1.137 21.445 16.049 0.00 0.00 4AKE -ATOM 1604 HN VAL 4 106 -0.750 21.870 16.873 0.00 0.00 4AKE -ATOM 1605 CA VAL 4 106 -0.545 20.183 15.647 0.00 0.00 4AKE -ATOM 1606 HA VAL 4 106 -1.127 19.730 14.857 0.00 0.00 4AKE -ATOM 1607 CB VAL 4 106 0.901 20.325 15.192 0.00 0.00 4AKE -ATOM 1608 HB VAL 4 106 1.541 20.608 16.061 0.00 0.00 4AKE -ATOM 1609 CG1 VAL 4 106 1.398 18.993 14.598 0.00 0.00 4AKE -ATOM 1610 HG11 VAL 4 106 0.773 18.696 13.729 0.00 0.00 4AKE -ATOM 1611 HG12 VAL 4 106 1.379 18.177 15.352 0.00 0.00 4AKE -ATOM 1612 HG13 VAL 4 106 2.445 19.103 14.247 0.00 0.00 4AKE -ATOM 1613 CG2 VAL 4 106 0.989 21.445 14.142 0.00 0.00 4AKE -ATOM 1614 HG21 VAL 4 106 0.685 22.419 14.578 0.00 0.00 4AKE -ATOM 1615 HG22 VAL 4 106 0.330 21.226 13.277 0.00 0.00 4AKE -ATOM 1616 HG23 VAL 4 106 2.025 21.559 13.774 0.00 0.00 4AKE -ATOM 1617 C VAL 4 106 -0.600 19.274 16.858 0.00 0.00 4AKE -ATOM 1618 O VAL 4 106 -0.082 19.615 17.921 0.00 0.00 4AKE -ATOM 1619 N LEU 4 107 -1.270 18.111 16.748 0.00 0.00 4AKE -ATOM 1620 HN LEU 4 107 -1.695 17.837 15.881 0.00 0.00 4AKE -ATOM 1621 CA LEU 4 107 -1.450 17.215 17.878 0.00 0.00 4AKE -ATOM 1622 HA LEU 4 107 -0.990 17.634 18.759 0.00 0.00 4AKE -ATOM 1623 CB LEU 4 107 -2.949 17.008 18.204 0.00 0.00 4AKE -ATOM 1624 HB1 LEU 4 107 -3.053 16.318 19.071 0.00 0.00 4AKE -ATOM 1625 HB2 LEU 4 107 -3.437 16.533 17.326 0.00 0.00 4AKE -ATOM 1626 CG LEU 4 107 -3.692 18.323 18.527 0.00 0.00 4AKE -ATOM 1627 HG LEU 4 107 -3.488 19.050 17.705 0.00 0.00 4AKE -ATOM 1628 CD1 LEU 4 107 -5.205 18.101 18.569 0.00 0.00 4AKE -ATOM 1629 HD11 LEU 4 107 -5.480 17.568 19.495 0.00 0.00 4AKE -ATOM 1630 HD12 LEU 4 107 -5.543 17.504 17.697 0.00 0.00 4AKE -ATOM 1631 HD13 LEU 4 107 -5.736 19.074 18.557 0.00 0.00 4AKE -ATOM 1632 CD2 LEU 4 107 -3.225 18.952 19.848 0.00 0.00 4AKE -ATOM 1633 HD21 LEU 4 107 -2.143 19.196 19.806 0.00 0.00 4AKE -ATOM 1634 HD22 LEU 4 107 -3.398 18.253 20.694 0.00 0.00 4AKE -ATOM 1635 HD23 LEU 4 107 -3.786 19.890 20.049 0.00 0.00 4AKE -ATOM 1636 C LEU 4 107 -0.750 15.889 17.634 0.00 0.00 4AKE -ATOM 1637 O LEU 4 107 -1.104 15.117 16.739 0.00 0.00 4AKE -ATOM 1638 N GLU 4 108 0.287 15.608 18.439 0.00 0.00 4AKE -ATOM 1639 HN GLU 4 108 0.546 16.261 19.159 0.00 0.00 4AKE -ATOM 1640 CA GLU 4 108 1.113 14.422 18.347 0.00 0.00 4AKE -ATOM 1641 HA GLU 4 108 1.096 14.049 17.333 0.00 0.00 4AKE -ATOM 1642 CB GLU 4 108 2.565 14.764 18.743 0.00 0.00 4AKE -ATOM 1643 HB1 GLU 4 108 2.616 14.928 19.841 0.00 0.00 4AKE -ATOM 1644 HB2 GLU 4 108 2.836 15.734 18.270 0.00 0.00 4AKE -ATOM 1645 CG GLU 4 108 3.636 13.717 18.342 0.00 0.00 4AKE -ATOM 1646 HG1 GLU 4 108 3.857 13.804 17.259 0.00 0.00 4AKE -ATOM 1647 HG2 GLU 4 108 3.305 12.684 18.566 0.00 0.00 4AKE -ATOM 1648 CD GLU 4 108 4.938 13.954 19.104 0.00 0.00 4AKE -ATOM 1649 OE1 GLU 4 108 5.414 15.117 19.096 0.00 0.00 4AKE -ATOM 1650 OE2 GLU 4 108 5.467 12.999 19.717 0.00 0.00 4AKE -ATOM 1651 C GLU 4 108 0.598 13.336 19.274 0.00 0.00 4AKE -ATOM 1652 O GLU 4 108 0.401 13.554 20.467 0.00 0.00 4AKE -ATOM 1653 N PHE 4 109 0.333 12.130 18.749 0.00 0.00 4AKE -ATOM 1654 HN PHE 4 109 0.449 11.983 17.767 0.00 0.00 4AKE -ATOM 1655 CA PHE 4 109 -0.165 11.020 19.541 0.00 0.00 4AKE -ATOM 1656 HA PHE 4 109 -0.510 11.363 20.509 0.00 0.00 4AKE -ATOM 1657 CB PHE 4 109 -1.327 10.268 18.826 0.00 0.00 4AKE -ATOM 1658 HB1 PHE 4 109 -1.575 9.339 19.386 0.00 0.00 4AKE -ATOM 1659 HB2 PHE 4 109 -1.029 10.006 17.791 0.00 0.00 4AKE -ATOM 1660 CG PHE 4 109 -2.565 11.122 18.760 0.00 0.00 4AKE -ATOM 1661 CD1 PHE 4 109 -2.624 12.251 17.925 0.00 0.00 4AKE -ATOM 1662 HD1 PHE 4 109 -1.789 12.511 17.294 0.00 0.00 4AKE -ATOM 1663 CE1 PHE 4 109 -3.728 13.104 17.947 0.00 0.00 4AKE -ATOM 1664 HE1 PHE 4 109 -3.702 14.003 17.350 0.00 0.00 4AKE -ATOM 1665 CZ PHE 4 109 -4.818 12.816 18.771 0.00 0.00 4AKE -ATOM 1666 HZ PHE 4 109 -5.668 13.482 18.795 0.00 0.00 4AKE -ATOM 1667 CD2 PHE 4 109 -3.669 10.833 19.577 0.00 0.00 4AKE -ATOM 1668 HD2 PHE 4 109 -3.641 9.979 20.240 0.00 0.00 4AKE -ATOM 1669 CE2 PHE 4 109 -4.785 11.679 19.587 0.00 0.00 4AKE -ATOM 1670 HE2 PHE 4 109 -5.595 11.478 20.263 0.00 0.00 4AKE -ATOM 1671 C PHE 4 109 0.979 10.061 19.807 0.00 0.00 4AKE -ATOM 1672 O PHE 4 109 1.311 9.234 18.952 0.00 0.00 4AKE -ATOM 1673 N ASP 4 110 1.596 10.162 21.000 0.00 0.00 4AKE -ATOM 1674 HN ASP 4 110 1.279 10.810 21.698 0.00 0.00 4AKE -ATOM 1675 CA ASP 4 110 2.755 9.391 21.403 0.00 0.00 4AKE -ATOM 1676 HA ASP 4 110 3.407 9.272 20.546 0.00 0.00 4AKE -ATOM 1677 CB ASP 4 110 3.507 10.170 22.512 0.00 0.00 4AKE -ATOM 1678 HB1 ASP 4 110 2.925 10.198 23.453 0.00 0.00 4AKE -ATOM 1679 HB2 ASP 4 110 3.617 11.210 22.136 0.00 0.00 4AKE -ATOM 1680 CG ASP 4 110 4.923 9.680 22.805 0.00 0.00 4AKE -ATOM 1681 OD1 ASP 4 110 5.624 9.279 21.853 0.00 0.00 4AKE -ATOM 1682 OD2 ASP 4 110 5.386 9.864 23.967 0.00 0.00 4AKE -ATOM 1683 C ASP 4 110 2.310 8.017 21.870 0.00 0.00 4AKE -ATOM 1684 O ASP 4 110 1.513 7.865 22.797 0.00 0.00 4AKE -ATOM 1685 N VAL 4 111 2.763 6.970 21.169 0.00 0.00 4AKE -ATOM 1686 HN VAL 4 111 3.455 7.110 20.462 0.00 0.00 4AKE -ATOM 1687 CA VAL 4 111 2.450 5.595 21.487 0.00 0.00 4AKE -ATOM 1688 HA VAL 4 111 2.179 5.538 22.528 0.00 0.00 4AKE -ATOM 1689 CB VAL 4 111 1.322 5.006 20.630 0.00 0.00 4AKE -ATOM 1690 HB VAL 4 111 1.556 5.181 19.554 0.00 0.00 4AKE -ATOM 1691 CG1 VAL 4 111 1.153 3.491 20.874 0.00 0.00 4AKE -ATOM 1692 HG11 VAL 4 111 1.046 3.282 21.959 0.00 0.00 4AKE -ATOM 1693 HG12 VAL 4 111 2.037 2.932 20.496 0.00 0.00 4AKE -ATOM 1694 HG13 VAL 4 111 0.260 3.107 20.344 0.00 0.00 4AKE -ATOM 1695 CG2 VAL 4 111 0.009 5.711 20.994 0.00 0.00 4AKE -ATOM 1696 HG21 VAL 4 111 0.048 6.788 20.723 0.00 0.00 4AKE -ATOM 1697 HG22 VAL 4 111 -0.147 5.638 22.092 0.00 0.00 4AKE -ATOM 1698 HG23 VAL 4 111 -0.851 5.243 20.484 0.00 0.00 4AKE -ATOM 1699 C VAL 4 111 3.726 4.822 21.224 0.00 0.00 4AKE -ATOM 1700 O VAL 4 111 4.275 5.002 20.137 0.00 0.00 4AKE -ATOM 1701 N PRO 4 112 4.234 3.978 22.117 0.00 0.00 4AKE -ATOM 1702 CD PRO 4 112 3.819 3.897 23.516 0.00 0.00 4AKE -ATOM 1703 HD1 PRO 4 112 2.716 3.884 23.615 0.00 0.00 4AKE -ATOM 1704 HD2 PRO 4 112 4.251 4.762 24.071 0.00 0.00 4AKE -ATOM 1705 CA PRO 4 112 5.399 3.144 21.838 0.00 0.00 4AKE -ATOM 1706 HA PRO 4 112 6.199 3.763 21.457 0.00 0.00 4AKE -ATOM 1707 CB PRO 4 112 5.728 2.531 23.218 0.00 0.00 4AKE -ATOM 1708 HB1 PRO 4 112 6.487 3.166 23.724 0.00 0.00 4AKE -ATOM 1709 HB2 PRO 4 112 6.126 1.499 23.150 0.00 0.00 4AKE -ATOM 1710 CG PRO 4 112 4.414 2.586 23.998 0.00 0.00 4AKE -ATOM 1711 HG1 PRO 4 112 3.764 1.748 23.663 0.00 0.00 4AKE -ATOM 1712 HG2 PRO 4 112 4.552 2.542 25.096 0.00 0.00 4AKE -ATOM 1713 C PRO 4 112 5.126 2.066 20.790 0.00 0.00 4AKE -ATOM 1714 O PRO 4 112 4.028 1.495 20.756 0.00 0.00 4AKE -ATOM 1715 N ASP 4 113 6.132 1.774 19.944 0.00 0.00 4AKE -ATOM 1716 HN ASP 4 113 6.973 2.309 19.974 0.00 0.00 4AKE -ATOM 1717 CA ASP 4 113 6.161 0.796 18.871 0.00 0.00 4AKE -ATOM 1718 HA ASP 4 113 5.553 1.175 18.062 0.00 0.00 4AKE -ATOM 1719 CB ASP 4 113 7.621 0.623 18.387 0.00 0.00 4AKE -ATOM 1720 HB1 ASP 4 113 7.751 -0.334 17.842 0.00 0.00 4AKE -ATOM 1721 HB2 ASP 4 113 8.318 0.632 19.250 0.00 0.00 4AKE -ATOM 1722 CG ASP 4 113 8.048 1.714 17.421 0.00 0.00 4AKE -ATOM 1723 OD1 ASP 4 113 7.313 2.722 17.255 0.00 0.00 4AKE -ATOM 1724 OD2 ASP 4 113 9.134 1.516 16.823 0.00 0.00 4AKE -ATOM 1725 C ASP 4 113 5.605 -0.581 19.226 0.00 0.00 4AKE -ATOM 1726 O ASP 4 113 4.849 -1.194 18.464 0.00 0.00 4AKE -ATOM 1727 N GLU 4 114 5.930 -1.100 20.426 0.00 0.00 4AKE -ATOM 1728 HN GLU 4 114 6.560 -0.590 21.043 0.00 0.00 4AKE -ATOM 1729 CA GLU 4 114 5.510 -2.390 20.938 0.00 0.00 4AKE -ATOM 1730 HA GLU 4 114 5.936 -3.146 20.296 0.00 0.00 4AKE -ATOM 1731 CB GLU 4 114 6.040 -2.595 22.383 0.00 0.00 4AKE -ATOM 1732 HB1 GLU 4 114 5.670 -3.574 22.760 0.00 0.00 4AKE -ATOM 1733 HB2 GLU 4 114 5.633 -1.798 23.046 0.00 0.00 4AKE -ATOM 1734 CG GLU 4 114 7.589 -2.613 22.519 0.00 0.00 4AKE -ATOM 1735 HG1 GLU 4 114 8.054 -3.158 21.675 0.00 0.00 4AKE -ATOM 1736 HG2 GLU 4 114 7.867 -3.124 23.464 0.00 0.00 4AKE -ATOM 1737 CD GLU 4 114 8.254 -1.239 22.600 0.00 0.00 4AKE -ATOM 1738 OE1 GLU 4 114 7.539 -0.217 22.458 0.00 0.00 4AKE -ATOM 1739 OE2 GLU 4 114 9.487 -1.221 22.834 0.00 0.00 4AKE -ATOM 1740 C GLU 4 114 3.997 -2.600 20.939 0.00 0.00 4AKE -ATOM 1741 O GLU 4 114 3.489 -3.705 20.757 0.00 0.00 4AKE -ATOM 1742 N LEU 4 115 3.221 -1.515 21.117 0.00 0.00 4AKE -ATOM 1743 HN LEU 4 115 3.672 -0.622 21.204 0.00 0.00 4AKE -ATOM 1744 CA LEU 4 115 1.772 -1.551 21.171 0.00 0.00 4AKE -ATOM 1745 HA LEU 4 115 1.453 -2.457 21.669 0.00 0.00 4AKE -ATOM 1746 CB LEU 4 115 1.244 -0.313 21.949 0.00 0.00 4AKE -ATOM 1747 HB1 LEU 4 115 0.226 -0.042 21.594 0.00 0.00 4AKE -ATOM 1748 HB2 LEU 4 115 1.911 0.547 21.717 0.00 0.00 4AKE -ATOM 1749 CG LEU 4 115 1.146 -0.471 23.483 0.00 0.00 4AKE -ATOM 1750 HG LEU 4 115 0.346 -1.219 23.702 0.00 0.00 4AKE -ATOM 1751 CD1 LEU 4 115 2.437 -0.977 24.145 0.00 0.00 4AKE -ATOM 1752 HD11 LEU 4 115 3.303 -0.348 23.850 0.00 0.00 4AKE -ATOM 1753 HD12 LEU 4 115 2.655 -2.023 23.839 0.00 0.00 4AKE -ATOM 1754 HD13 LEU 4 115 2.347 -0.954 25.251 0.00 0.00 4AKE -ATOM 1755 CD2 LEU 4 115 0.732 0.874 24.098 0.00 0.00 4AKE -ATOM 1756 HD21 LEU 4 115 -0.228 1.226 23.671 0.00 0.00 4AKE -ATOM 1757 HD22 LEU 4 115 1.511 1.636 23.882 0.00 0.00 4AKE -ATOM 1758 HD23 LEU 4 115 0.630 0.786 25.201 0.00 0.00 4AKE -ATOM 1759 C LEU 4 115 1.119 -1.564 19.790 0.00 0.00 4AKE -ATOM 1760 O LEU 4 115 -0.084 -1.799 19.663 0.00 0.00 4AKE -ATOM 1761 N ILE 4 116 1.866 -1.283 18.707 0.00 0.00 4AKE -ATOM 1762 HN ILE 4 116 2.859 -1.142 18.802 0.00 0.00 4AKE -ATOM 1763 CA ILE 4 116 1.286 -1.028 17.397 0.00 0.00 4AKE -ATOM 1764 HA ILE 4 116 0.467 -0.339 17.538 0.00 0.00 4AKE -ATOM 1765 CB ILE 4 116 2.287 -0.362 16.460 0.00 0.00 4AKE -ATOM 1766 HB ILE 4 116 3.190 -1.015 16.370 0.00 0.00 4AKE -ATOM 1767 CG2 ILE 4 116 1.679 -0.206 15.051 0.00 0.00 4AKE -ATOM 1768 HG21 ILE 4 116 0.650 0.197 15.135 0.00 0.00 4AKE -ATOM 1769 HG22 ILE 4 116 1.628 -1.181 14.532 0.00 0.00 4AKE -ATOM 1770 HG23 ILE 4 116 2.296 0.488 14.442 0.00 0.00 4AKE -ATOM 1771 CG1 ILE 4 116 2.784 1.003 17.006 0.00 0.00 4AKE -ATOM 1772 HG11 ILE 4 116 3.431 1.469 16.227 0.00 0.00 4AKE -ATOM 1773 HG12 ILE 4 116 3.446 0.823 17.883 0.00 0.00 4AKE -ATOM 1774 CD ILE 4 116 1.712 2.015 17.431 0.00 0.00 4AKE -ATOM 1775 HD1 ILE 4 116 1.365 1.783 18.460 0.00 0.00 4AKE -ATOM 1776 HD2 ILE 4 116 0.849 2.004 16.740 0.00 0.00 4AKE -ATOM 1777 HD3 ILE 4 116 2.160 3.034 17.445 0.00 0.00 4AKE -ATOM 1778 C ILE 4 116 0.655 -2.245 16.727 0.00 0.00 4AKE -ATOM 1779 O ILE 4 116 -0.462 -2.164 16.209 0.00 0.00 4AKE -ATOM 1780 N VAL 4 117 1.336 -3.411 16.714 0.00 0.00 4AKE -ATOM 1781 HN VAL 4 117 2.219 -3.458 17.175 0.00 0.00 4AKE -ATOM 1782 CA VAL 4 117 0.853 -4.618 16.042 0.00 0.00 4AKE -ATOM 1783 HA VAL 4 117 0.654 -4.350 15.014 0.00 0.00 4AKE -ATOM 1784 CB VAL 4 117 1.892 -5.740 16.014 0.00 0.00 4AKE -ATOM 1785 HB VAL 4 117 2.191 -6.001 17.057 0.00 0.00 4AKE -ATOM 1786 CG1 VAL 4 117 1.329 -7.003 15.325 0.00 0.00 4AKE -ATOM 1787 HG11 VAL 4 117 0.939 -6.764 14.315 0.00 0.00 4AKE -ATOM 1788 HG12 VAL 4 117 0.509 -7.461 15.919 0.00 0.00 4AKE -ATOM 1789 HG13 VAL 4 117 2.120 -7.776 15.218 0.00 0.00 4AKE -ATOM 1790 CG2 VAL 4 117 3.135 -5.253 15.238 0.00 0.00 4AKE -ATOM 1791 HG21 VAL 4 117 3.600 -4.370 15.724 0.00 0.00 4AKE -ATOM 1792 HG22 VAL 4 117 2.857 -4.984 14.196 0.00 0.00 4AKE -ATOM 1793 HG23 VAL 4 117 3.888 -6.066 15.197 0.00 0.00 4AKE -ATOM 1794 C VAL 4 117 -0.486 -5.102 16.592 0.00 0.00 4AKE -ATOM 1795 O VAL 4 117 -1.471 -5.149 15.853 0.00 0.00 4AKE -ATOM 1796 N ASP 4 118 -0.586 -5.402 17.908 0.00 0.00 4AKE -ATOM 1797 HN ASP 4 118 0.216 -5.400 18.500 0.00 0.00 4AKE -ATOM 1798 CA ASP 4 118 -1.824 -5.834 18.541 0.00 0.00 4AKE -ATOM 1799 HA ASP 4 118 -2.144 -6.726 18.022 0.00 0.00 4AKE -ATOM 1800 CB ASP 4 118 -1.627 -6.137 20.048 0.00 0.00 4AKE -ATOM 1801 HB1 ASP 4 118 -2.568 -5.973 20.614 0.00 0.00 4AKE -ATOM 1802 HB2 ASP 4 118 -0.832 -5.509 20.493 0.00 0.00 4AKE -ATOM 1803 CG ASP 4 118 -1.337 -7.604 20.293 0.00 0.00 4AKE -ATOM 1804 OD1 ASP 4 118 -2.060 -8.444 19.696 0.00 0.00 4AKE -ATOM 1805 OD2 ASP 4 118 -0.536 -7.876 21.214 0.00 0.00 4AKE -ATOM 1806 C ASP 4 118 -2.992 -4.857 18.411 0.00 0.00 4AKE -ATOM 1807 O ASP 4 118 -4.146 -5.274 18.320 0.00 0.00 4AKE -ATOM 1808 N ARG 4 119 -2.717 -3.534 18.377 0.00 0.00 4AKE -ATOM 1809 HN ARG 4 119 -1.770 -3.233 18.475 0.00 0.00 4AKE -ATOM 1810 CA ARG 4 119 -3.721 -2.515 18.114 0.00 0.00 4AKE -ATOM 1811 HA ARG 4 119 -4.544 -2.657 18.794 0.00 0.00 4AKE -ATOM 1812 CB ARG 4 119 -3.148 -1.091 18.291 0.00 0.00 4AKE -ATOM 1813 HB1 ARG 4 119 -3.779 -0.363 17.728 0.00 0.00 4AKE -ATOM 1814 HB2 ARG 4 119 -2.124 -1.056 17.855 0.00 0.00 4AKE -ATOM 1815 CG ARG 4 119 -3.118 -0.596 19.744 0.00 0.00 4AKE -ATOM 1816 HG1 ARG 4 119 -2.376 -1.186 20.325 0.00 0.00 4AKE -ATOM 1817 HG2 ARG 4 119 -4.122 -0.760 20.197 0.00 0.00 4AKE -ATOM 1818 CD ARG 4 119 -2.772 0.891 19.777 0.00 0.00 4AKE -ATOM 1819 HD1 ARG 4 119 -3.516 1.443 19.154 0.00 0.00 4AKE -ATOM 1820 HD2 ARG 4 119 -1.745 1.068 19.382 0.00 0.00 4AKE -ATOM 1821 NE ARG 4 119 -2.861 1.348 21.194 0.00 0.00 4AKE -ATOM 1822 HE ARG 4 119 -2.769 0.686 21.927 0.00 0.00 4AKE -ATOM 1823 CZ ARG 4 119 -2.984 2.631 21.551 0.00 0.00 4AKE -ATOM 1824 NH1 ARG 4 119 -3.029 3.612 20.656 0.00 0.00 4AKE -ATOM 1825 HH11 ARG 4 119 -2.911 3.396 19.695 0.00 0.00 4AKE -ATOM 1826 HH12 ARG 4 119 -3.062 4.549 20.995 0.00 0.00 4AKE -ATOM 1827 NH2 ARG 4 119 -3.062 2.947 22.836 0.00 0.00 4AKE -ATOM 1828 HH21 ARG 4 119 -3.049 2.269 23.552 0.00 0.00 4AKE -ATOM 1829 HH22 ARG 4 119 -3.053 3.934 23.082 0.00 0.00 4AKE -ATOM 1830 C ARG 4 119 -4.285 -2.564 16.702 0.00 0.00 4AKE -ATOM 1831 O ARG 4 119 -5.451 -2.270 16.445 0.00 0.00 4AKE -ATOM 1832 N ILE 4 120 -3.447 -2.869 15.710 0.00 0.00 4AKE -ATOM 1833 HN ILE 4 120 -2.488 -3.089 15.904 0.00 0.00 4AKE -ATOM 1834 CA ILE 4 120 -3.888 -2.893 14.334 0.00 0.00 4AKE -ATOM 1835 HA ILE 4 120 -4.694 -2.183 14.214 0.00 0.00 4AKE -ATOM 1836 CB ILE 4 120 -2.792 -2.376 13.409 0.00 0.00 4AKE -ATOM 1837 HB ILE 4 120 -1.819 -2.846 13.682 0.00 0.00 4AKE -ATOM 1838 CG2 ILE 4 120 -3.147 -2.732 11.959 0.00 0.00 4AKE -ATOM 1839 HG21 ILE 4 120 -4.184 -2.414 11.729 0.00 0.00 4AKE -ATOM 1840 HG22 ILE 4 120 -3.076 -3.831 11.798 0.00 0.00 4AKE -ATOM 1841 HG23 ILE 4 120 -2.466 -2.253 11.239 0.00 0.00 4AKE -ATOM 1842 CG1 ILE 4 120 -2.692 -0.839 13.625 0.00 0.00 4AKE -ATOM 1843 HG11 ILE 4 120 -2.394 -0.658 14.685 0.00 0.00 4AKE -ATOM 1844 HG12 ILE 4 120 -3.707 -0.405 13.486 0.00 0.00 4AKE -ATOM 1845 CD ILE 4 120 -1.702 -0.107 12.712 0.00 0.00 4AKE -ATOM 1846 HD1 ILE 4 120 -1.972 -0.233 11.649 0.00 0.00 4AKE -ATOM 1847 HD2 ILE 4 120 -0.673 -0.495 12.884 0.00 0.00 4AKE -ATOM 1848 HD3 ILE 4 120 -1.702 0.973 12.950 0.00 0.00 4AKE -ATOM 1849 C ILE 4 120 -4.551 -4.219 13.963 0.00 0.00 4AKE -ATOM 1850 O ILE 4 120 -5.551 -4.229 13.248 0.00 0.00 4AKE -ATOM 1851 N VAL 4 121 -4.103 -5.379 14.481 0.00 0.00 4AKE -ATOM 1852 HN VAL 4 121 -3.282 -5.403 15.060 0.00 0.00 4AKE -ATOM 1853 CA VAL 4 121 -4.759 -6.658 14.185 0.00 0.00 4AKE -ATOM 1854 HA VAL 4 121 -4.890 -6.704 13.112 0.00 0.00 4AKE -ATOM 1855 CB VAL 4 121 -3.901 -7.865 14.570 0.00 0.00 4AKE -ATOM 1856 HB VAL 4 121 -4.384 -8.796 14.190 0.00 0.00 4AKE -ATOM 1857 CG1 VAL 4 121 -2.524 -7.751 13.884 0.00 0.00 4AKE -ATOM 1858 HG11 VAL 4 121 -1.962 -6.868 14.247 0.00 0.00 4AKE -ATOM 1859 HG12 VAL 4 121 -2.640 -7.671 12.784 0.00 0.00 4AKE -ATOM 1860 HG13 VAL 4 121 -1.911 -8.650 14.117 0.00 0.00 4AKE -ATOM 1861 CG2 VAL 4 121 -3.753 -7.991 16.098 0.00 0.00 4AKE -ATOM 1862 HG21 VAL 4 121 -4.656 -8.445 16.554 0.00 0.00 4AKE -ATOM 1863 HG22 VAL 4 121 -3.590 -6.997 16.557 0.00 0.00 4AKE -ATOM 1864 HG23 VAL 4 121 -2.879 -8.628 16.356 0.00 0.00 4AKE -ATOM 1865 C VAL 4 121 -6.171 -6.787 14.785 0.00 0.00 4AKE -ATOM 1866 O VAL 4 121 -7.070 -7.455 14.257 0.00 0.00 4AKE -ATOM 1867 N GLY 4 122 -6.445 -6.097 15.914 0.00 0.00 4AKE -ATOM 1868 HN GLY 4 122 -5.720 -5.559 16.355 0.00 0.00 4AKE -ATOM 1869 CA GLY 4 122 -7.763 -6.094 16.538 0.00 0.00 4AKE -ATOM 1870 HA1 GLY 4 122 -7.620 -5.854 17.577 0.00 0.00 4AKE -ATOM 1871 HA2 GLY 4 122 -8.231 -7.057 16.395 0.00 0.00 4AKE -ATOM 1872 C GLY 4 122 -8.703 -5.059 15.985 0.00 0.00 4AKE -ATOM 1873 O GLY 4 122 -9.863 -4.993 16.396 0.00 0.00 4AKE -ATOM 1874 N ARG 4 123 -8.236 -4.240 15.029 0.00 0.00 4AKE -ATOM 1875 HN ARG 4 123 -7.298 -4.352 14.694 0.00 0.00 4AKE -ATOM 1876 CA ARG 4 123 -8.976 -3.141 14.449 0.00 0.00 4AKE -ATOM 1877 HA ARG 4 123 -9.418 -2.583 15.262 0.00 0.00 4AKE -ATOM 1878 CB ARG 4 123 -8.014 -2.196 13.688 0.00 0.00 4AKE -ATOM 1879 HB1 ARG 4 123 -7.459 -2.773 12.914 0.00 0.00 4AKE -ATOM 1880 HB2 ARG 4 123 -7.266 -1.828 14.426 0.00 0.00 4AKE -ATOM 1881 CG ARG 4 123 -8.707 -1.001 13.012 0.00 0.00 4AKE -ATOM 1882 HG1 ARG 4 123 -9.517 -0.658 13.699 0.00 0.00 4AKE -ATOM 1883 HG2 ARG 4 123 -9.190 -1.323 12.063 0.00 0.00 4AKE -ATOM 1884 CD ARG 4 123 -7.799 0.200 12.762 0.00 0.00 4AKE -ATOM 1885 HD1 ARG 4 123 -7.280 0.466 13.713 0.00 0.00 4AKE -ATOM 1886 HD2 ARG 4 123 -8.407 1.061 12.405 0.00 0.00 4AKE -ATOM 1887 NE ARG 4 123 -6.800 -0.132 11.705 0.00 0.00 4AKE -ATOM 1888 HE ARG 4 123 -6.821 -1.022 11.192 0.00 0.00 4AKE -ATOM 1889 CZ ARG 4 123 -5.766 0.648 11.400 0.00 0.00 4AKE -ATOM 1890 NH1 ARG 4 123 -5.615 1.837 11.970 0.00 0.00 4AKE -ATOM 1891 HH11 ARG 4 123 -6.306 2.066 12.643 0.00 0.00 4AKE -ATOM 1892 HH12 ARG 4 123 -4.751 2.291 11.875 0.00 0.00 4AKE -ATOM 1893 NH2 ARG 4 123 -4.883 0.242 10.504 0.00 0.00 4AKE -ATOM 1894 HH21 ARG 4 123 -4.059 0.707 10.276 0.00 0.00 4AKE -ATOM 1895 HH22 ARG 4 123 -5.053 -0.683 10.074 0.00 0.00 4AKE -ATOM 1896 C ARG 4 123 -10.113 -3.571 13.534 0.00 0.00 4AKE -ATOM 1897 O ARG 4 123 -9.985 -4.453 12.681 0.00 0.00 4AKE -ATOM 1898 N ARG 4 124 -11.293 -2.962 13.703 0.00 0.00 4AKE -ATOM 1899 HN ARG 4 124 -11.403 -2.264 14.420 0.00 0.00 4AKE -ATOM 1900 CA ARG 4 124 -12.425 -3.167 12.829 0.00 0.00 4AKE -ATOM 1901 HA ARG 4 124 -12.121 -3.689 11.932 0.00 0.00 4AKE -ATOM 1902 CB ARG 4 124 -13.556 -3.947 13.545 0.00 0.00 4AKE -ATOM 1903 HB1 ARG 4 124 -14.423 -4.056 12.858 0.00 0.00 4AKE -ATOM 1904 HB2 ARG 4 124 -13.895 -3.354 14.426 0.00 0.00 4AKE -ATOM 1905 CG ARG 4 124 -13.125 -5.348 14.032 0.00 0.00 4AKE -ATOM 1906 HG1 ARG 4 124 -13.962 -5.795 14.615 0.00 0.00 4AKE -ATOM 1907 HG2 ARG 4 124 -12.261 -5.232 14.725 0.00 0.00 4AKE -ATOM 1908 CD ARG 4 124 -12.740 -6.309 12.901 0.00 0.00 4AKE -ATOM 1909 HD1 ARG 4 124 -11.973 -5.873 12.225 0.00 0.00 4AKE -ATOM 1910 HD2 ARG 4 124 -13.639 -6.547 12.284 0.00 0.00 4AKE -ATOM 1911 NE ARG 4 124 -12.228 -7.573 13.536 0.00 0.00 4AKE -ATOM 1912 HE ARG 4 124 -12.897 -8.263 13.795 0.00 0.00 4AKE -ATOM 1913 CZ ARG 4 124 -10.938 -7.878 13.737 0.00 0.00 4AKE -ATOM 1914 NH1 ARG 4 124 -9.932 -7.069 13.434 0.00 0.00 4AKE -ATOM 1915 HH11 ARG 4 124 -10.103 -6.138 13.091 0.00 0.00 4AKE -ATOM 1916 HH12 ARG 4 124 -8.978 -7.320 13.617 0.00 0.00 4AKE -ATOM 1917 NH2 ARG 4 124 -10.634 -9.063 14.258 0.00 0.00 4AKE -ATOM 1918 HH21 ARG 4 124 -9.673 -9.308 14.291 0.00 0.00 4AKE -ATOM 1919 HH22 ARG 4 124 -11.356 -9.726 14.411 0.00 0.00 4AKE -ATOM 1920 C ARG 4 124 -12.904 -1.810 12.376 0.00 0.00 4AKE -ATOM 1921 O ARG 4 124 -12.861 -0.846 13.137 0.00 0.00 4AKE -ATOM 1922 N VAL 4 125 -13.323 -1.695 11.106 0.00 0.00 4AKE -ATOM 1923 HN VAL 4 125 -13.358 -2.492 10.496 0.00 0.00 4AKE -ATOM 1924 CA VAL 4 125 -13.754 -0.435 10.531 0.00 0.00 4AKE -ATOM 1925 HA VAL 4 125 -13.739 0.333 11.290 0.00 0.00 4AKE -ATOM 1926 CB VAL 4 125 -12.873 0.062 9.377 0.00 0.00 4AKE -ATOM 1927 HB VAL 4 125 -13.320 1.004 8.971 0.00 0.00 4AKE -ATOM 1928 CG1 VAL 4 125 -11.479 0.416 9.927 0.00 0.00 4AKE -ATOM 1929 HG11 VAL 4 125 -10.957 -0.498 10.282 0.00 0.00 4AKE -ATOM 1930 HG12 VAL 4 125 -11.577 1.125 10.779 0.00 0.00 4AKE -ATOM 1931 HG13 VAL 4 125 -10.872 0.901 9.137 0.00 0.00 4AKE -ATOM 1932 CG2 VAL 4 125 -12.765 -0.969 8.234 0.00 0.00 4AKE -ATOM 1933 HG21 VAL 4 125 -13.764 -1.225 7.823 0.00 0.00 4AKE -ATOM 1934 HG22 VAL 4 125 -12.292 -1.907 8.594 0.00 0.00 4AKE -ATOM 1935 HG23 VAL 4 125 -12.153 -0.562 7.406 0.00 0.00 4AKE -ATOM 1936 C VAL 4 125 -15.185 -0.515 10.045 0.00 0.00 4AKE -ATOM 1937 O VAL 4 125 -15.619 -1.475 9.409 0.00 0.00 4AKE -ATOM 1938 N HSD 4 126 -15.948 0.562 10.284 0.00 0.00 4AKE -ATOM 1939 HN HSD 4 126 -15.618 1.292 10.897 0.00 0.00 4AKE -ATOM 1940 CA HSD 4 126 -17.159 0.836 9.547 0.00 0.00 4AKE -ATOM 1941 HA HSD 4 126 -17.660 -0.093 9.309 0.00 0.00 4AKE -ATOM 1942 CB HSD 4 126 -18.141 1.721 10.330 0.00 0.00 4AKE -ATOM 1943 HB1 HSD 4 126 -17.693 2.719 10.510 0.00 0.00 4AKE -ATOM 1944 HB2 HSD 4 126 -18.356 1.264 11.320 0.00 0.00 4AKE -ATOM 1945 ND1 HSD 4 126 -19.981 3.071 9.217 0.00 0.00 4AKE -ATOM 1946 HD1 HSD 4 126 -19.556 3.970 9.365 0.00 0.00 4AKE -ATOM 1947 CG HSD 4 126 -19.440 1.867 9.604 0.00 0.00 4AKE -ATOM 1948 CE1 HSD 4 126 -21.123 2.797 8.553 0.00 0.00 4AKE -ATOM 1949 HE1 HSD 4 126 -21.808 3.544 8.135 0.00 0.00 4AKE -ATOM 1950 NE2 HSD 4 126 -21.329 1.510 8.472 0.00 0.00 4AKE -ATOM 1951 CD2 HSD 4 126 -20.286 0.912 9.143 0.00 0.00 4AKE -ATOM 1952 HD2 HSD 4 126 -20.238 -0.167 9.202 0.00 0.00 4AKE -ATOM 1953 C HSD 4 126 -16.768 1.528 8.251 0.00 0.00 4AKE -ATOM 1954 O HSD 4 126 -16.617 2.743 8.161 0.00 0.00 4AKE -ATOM 1955 N ALA 4 127 -16.535 0.731 7.196 0.00 0.00 4AKE -ATOM 1956 HN ALA 4 127 -16.674 -0.248 7.308 0.00 0.00 4AKE -ATOM 1957 CA ALA 4 127 -16.014 1.196 5.926 0.00 0.00 4AKE -ATOM 1958 HA ALA 4 127 -15.042 1.620 6.144 0.00 0.00 4AKE -ATOM 1959 CB ALA 4 127 -15.809 -0.012 4.987 0.00 0.00 4AKE -ATOM 1960 HB1 ALA 4 127 -16.787 -0.482 4.747 0.00 0.00 4AKE -ATOM 1961 HB2 ALA 4 127 -15.171 -0.774 5.482 0.00 0.00 4AKE -ATOM 1962 HB3 ALA 4 127 -15.323 0.307 4.043 0.00 0.00 4AKE -ATOM 1963 C ALA 4 127 -16.771 2.308 5.176 0.00 0.00 4AKE -ATOM 1964 O ALA 4 127 -16.097 3.002 4.406 0.00 0.00 4AKE -ATOM 1965 N PRO 4 128 -18.082 2.534 5.302 0.00 0.00 4AKE -ATOM 1966 CD PRO 4 128 -19.064 1.484 5.611 0.00 0.00 4AKE -ATOM 1967 HD1 PRO 4 128 -19.293 1.517 6.700 0.00 0.00 4AKE -ATOM 1968 HD2 PRO 4 128 -18.717 0.466 5.332 0.00 0.00 4AKE -ATOM 1969 CA PRO 4 128 -18.733 3.714 4.732 0.00 0.00 4AKE -ATOM 1970 HA PRO 4 128 -18.425 3.814 3.702 0.00 0.00 4AKE -ATOM 1971 CB PRO 4 128 -20.232 3.399 4.876 0.00 0.00 4AKE -ATOM 1972 HB1 PRO 4 128 -20.848 3.886 4.093 0.00 0.00 4AKE -ATOM 1973 HB2 PRO 4 128 -20.613 3.709 5.877 0.00 0.00 4AKE -ATOM 1974 CG PRO 4 128 -20.302 1.875 4.819 0.00 0.00 4AKE -ATOM 1975 HG1 PRO 4 128 -21.236 1.475 5.278 0.00 0.00 4AKE -ATOM 1976 HG2 PRO 4 128 -20.225 1.520 3.770 0.00 0.00 4AKE -ATOM 1977 C PRO 4 128 -18.421 5.032 5.417 0.00 0.00 4AKE -ATOM 1978 O PRO 4 128 -18.561 6.067 4.773 0.00 0.00 4AKE -ATOM 1979 N SER 4 129 -18.043 5.049 6.711 0.00 0.00 4AKE -ATOM 1980 HN SER 4 129 -17.956 4.196 7.225 0.00 0.00 4AKE -ATOM 1981 CA SER 4 129 -17.838 6.305 7.435 0.00 0.00 4AKE -ATOM 1982 HA SER 4 129 -18.005 7.146 6.776 0.00 0.00 4AKE -ATOM 1983 CB SER 4 129 -18.798 6.471 8.646 0.00 0.00 4AKE -ATOM 1984 HB1 SER 4 129 -19.842 6.382 8.267 0.00 0.00 4AKE -ATOM 1985 HB2 SER 4 129 -18.669 7.492 9.075 0.00 0.00 4AKE -ATOM 1986 OG SER 4 129 -18.571 5.486 9.662 0.00 0.00 4AKE -ATOM 1987 HG1 SER 4 129 -19.115 5.712 10.430 0.00 0.00 4AKE -ATOM 1988 C SER 4 129 -16.432 6.488 7.950 0.00 0.00 4AKE -ATOM 1989 O SER 4 129 -16.066 7.582 8.364 0.00 0.00 4AKE -ATOM 1990 N GLY 4 130 -15.628 5.410 7.984 0.00 0.00 4AKE -ATOM 1991 HN GLY 4 130 -15.984 4.526 7.684 0.00 0.00 4AKE -ATOM 1992 CA GLY 4 130 -14.277 5.435 8.530 0.00 0.00 4AKE -ATOM 1993 HA1 GLY 4 130 -13.833 6.412 8.385 0.00 0.00 4AKE -ATOM 1994 HA2 GLY 4 130 -13.715 4.657 8.039 0.00 0.00 4AKE -ATOM 1995 C GLY 4 130 -14.226 5.129 10.002 0.00 0.00 4AKE -ATOM 1996 O GLY 4 130 -13.144 5.018 10.569 0.00 0.00 4AKE -ATOM 1997 N ARG 4 131 -15.393 4.947 10.668 0.00 0.00 4AKE -ATOM 1998 HN ARG 4 131 -16.252 5.014 10.168 0.00 0.00 4AKE -ATOM 1999 CA ARG 4 131 -15.440 4.709 12.105 0.00 0.00 4AKE -ATOM 2000 HA ARG 4 131 -14.932 5.543 12.558 0.00 0.00 4AKE -ATOM 2001 CB ARG 4 131 -16.867 4.636 12.705 0.00 0.00 4AKE -ATOM 2002 HB1 ARG 4 131 -16.854 4.032 13.646 0.00 0.00 4AKE -ATOM 2003 HB2 ARG 4 131 -17.537 4.106 11.999 0.00 0.00 4AKE -ATOM 2004 CG ARG 4 131 -17.461 6.002 13.092 0.00 0.00 4AKE -ATOM 2005 HG1 ARG 4 131 -17.572 6.633 12.186 0.00 0.00 4AKE -ATOM 2006 HG2 ARG 4 131 -16.734 6.508 13.768 0.00 0.00 4AKE -ATOM 2007 CD ARG 4 131 -18.787 5.867 13.850 0.00 0.00 4AKE -ATOM 2008 HD1 ARG 4 131 -19.148 6.840 14.248 0.00 0.00 4AKE -ATOM 2009 HD2 ARG 4 131 -18.663 5.166 14.711 0.00 0.00 4AKE -ATOM 2010 NE ARG 4 131 -19.781 5.269 12.905 0.00 0.00 4AKE -ATOM 2011 HE ARG 4 131 -19.918 4.249 12.932 0.00 0.00 4AKE -ATOM 2012 CZ ARG 4 131 -20.570 5.935 12.059 0.00 0.00 4AKE -ATOM 2013 NH1 ARG 4 131 -20.512 7.255 11.941 0.00 0.00 4AKE -ATOM 2014 HH11 ARG 4 131 -19.935 7.728 12.593 0.00 0.00 4AKE -ATOM 2015 HH12 ARG 4 131 -21.185 7.714 11.381 0.00 0.00 4AKE -ATOM 2016 NH2 ARG 4 131 -21.395 5.240 11.289 0.00 0.00 4AKE -ATOM 2017 HH21 ARG 4 131 -21.572 4.287 11.644 0.00 0.00 4AKE -ATOM 2018 HH22 ARG 4 131 -22.137 5.660 10.795 0.00 0.00 4AKE -ATOM 2019 C ARG 4 131 -14.690 3.470 12.548 0.00 0.00 4AKE -ATOM 2020 O ARG 4 131 -14.848 2.379 11.997 0.00 0.00 4AKE -ATOM 2021 N VAL 4 132 -13.828 3.630 13.556 0.00 0.00 4AKE -ATOM 2022 HN VAL 4 132 -13.717 4.529 13.982 0.00 0.00 4AKE -ATOM 2023 CA VAL 4 132 -12.863 2.622 13.926 0.00 0.00 4AKE -ATOM 2024 HA VAL 4 132 -12.984 1.761 13.284 0.00 0.00 4AKE -ATOM 2025 CB VAL 4 132 -11.457 3.151 13.678 0.00 0.00 4AKE -ATOM 2026 HB VAL 4 132 -11.403 3.426 12.594 0.00 0.00 4AKE -ATOM 2027 CG1 VAL 4 132 -11.166 4.427 14.487 0.00 0.00 4AKE -ATOM 2028 HG11 VAL 4 132 -11.330 4.259 15.570 0.00 0.00 4AKE -ATOM 2029 HG12 VAL 4 132 -11.823 5.259 14.160 0.00 0.00 4AKE -ATOM 2030 HG13 VAL 4 132 -10.118 4.753 14.336 0.00 0.00 4AKE -ATOM 2031 CG2 VAL 4 132 -10.421 2.056 13.955 0.00 0.00 4AKE -ATOM 2032 HG21 VAL 4 132 -10.659 1.162 13.340 0.00 0.00 4AKE -ATOM 2033 HG22 VAL 4 132 -10.421 1.764 15.027 0.00 0.00 4AKE -ATOM 2034 HG23 VAL 4 132 -9.413 2.438 13.699 0.00 0.00 4AKE -ATOM 2035 C VAL 4 132 -13.061 2.097 15.340 0.00 0.00 4AKE -ATOM 2036 O VAL 4 132 -13.219 2.838 16.305 0.00 0.00 4AKE -ATOM 2037 N TYR 4 133 -13.049 0.757 15.475 0.00 0.00 4AKE -ATOM 2038 HN TYR 4 133 -12.928 0.188 14.661 0.00 0.00 4AKE -ATOM 2039 CA TYR 4 133 -13.256 0.052 16.722 0.00 0.00 4AKE -ATOM 2040 HA TYR 4 133 -13.256 0.745 17.556 0.00 0.00 4AKE -ATOM 2041 CB TYR 4 133 -14.570 -0.775 16.699 0.00 0.00 4AKE -ATOM 2042 HB1 TYR 4 133 -14.736 -1.268 17.681 0.00 0.00 4AKE -ATOM 2043 HB2 TYR 4 133 -14.532 -1.548 15.904 0.00 0.00 4AKE -ATOM 2044 CG TYR 4 133 -15.761 0.098 16.422 0.00 0.00 4AKE -ATOM 2045 CD1 TYR 4 133 -16.151 0.371 15.099 0.00 0.00 4AKE -ATOM 2046 HD1 TYR 4 133 -15.580 -0.034 14.277 0.00 0.00 4AKE -ATOM 2047 CE1 TYR 4 133 -17.261 1.183 14.835 0.00 0.00 4AKE -ATOM 2048 HE1 TYR 4 133 -17.547 1.393 13.815 0.00 0.00 4AKE -ATOM 2049 CZ TYR 4 133 -18.005 1.713 15.893 0.00 0.00 4AKE -ATOM 2050 OH TYR 4 133 -19.118 2.531 15.618 0.00 0.00 4AKE -ATOM 2051 HH TYR 4 133 -19.298 2.471 14.652 0.00 0.00 4AKE -ATOM 2052 CD2 TYR 4 133 -16.515 0.636 17.478 0.00 0.00 4AKE -ATOM 2053 HD2 TYR 4 133 -16.237 0.429 18.502 0.00 0.00 4AKE -ATOM 2054 CE2 TYR 4 133 -17.640 1.434 17.215 0.00 0.00 4AKE -ATOM 2055 HE2 TYR 4 133 -18.229 1.826 18.032 0.00 0.00 4AKE -ATOM 2056 C TYR 4 133 -12.115 -0.932 16.923 0.00 0.00 4AKE -ATOM 2057 O TYR 4 133 -11.322 -1.206 16.023 0.00 0.00 4AKE -ATOM 2058 N HSD 4 134 -12.017 -1.531 18.122 0.00 0.00 4AKE -ATOM 2059 HN HSD 4 134 -12.656 -1.266 18.856 0.00 0.00 4AKE -ATOM 2060 CA HSD 4 134 -11.031 -2.553 18.415 0.00 0.00 4AKE -ATOM 2061 HA HSD 4 134 -10.670 -2.996 17.500 0.00 0.00 4AKE -ATOM 2062 CB HSD 4 134 -9.855 -1.957 19.220 0.00 0.00 4AKE -ATOM 2063 HB1 HSD 4 134 -10.176 -1.633 20.229 0.00 0.00 4AKE -ATOM 2064 HB2 HSD 4 134 -9.516 -1.040 18.688 0.00 0.00 4AKE -ATOM 2065 ND1 HSD 4 134 -8.525 -3.977 20.135 0.00 0.00 4AKE -ATOM 2066 HD1 HSD 4 134 -9.131 -4.275 20.866 0.00 0.00 4AKE -ATOM 2067 CG HSD 4 134 -8.675 -2.873 19.319 0.00 0.00 4AKE -ATOM 2068 CE1 HSD 4 134 -7.316 -4.512 19.861 0.00 0.00 4AKE -ATOM 2069 HE1 HSD 4 134 -6.885 -5.380 20.361 0.00 0.00 4AKE -ATOM 2070 NE2 HSD 4 134 -6.702 -3.838 18.929 0.00 0.00 4AKE -ATOM 2071 CD2 HSD 4 134 -7.541 -2.803 18.587 0.00 0.00 4AKE -ATOM 2072 HD2 HSD 4 134 -7.272 -2.064 17.846 0.00 0.00 4AKE -ATOM 2073 C HSD 4 134 -11.637 -3.641 19.269 0.00 0.00 4AKE -ATOM 2074 O HSD 4 134 -12.009 -3.364 20.400 0.00 0.00 4AKE -ATOM 2075 N VAL 4 135 -11.689 -4.914 18.803 0.00 0.00 4AKE -ATOM 2076 HN VAL 4 135 -11.300 -5.124 17.905 0.00 0.00 4AKE -ATOM 2077 CA VAL 4 135 -12.398 -6.018 19.480 0.00 0.00 4AKE -ATOM 2078 HA VAL 4 135 -13.451 -5.773 19.447 0.00 0.00 4AKE -ATOM 2079 CB VAL 4 135 -12.232 -7.371 18.773 0.00 0.00 4AKE -ATOM 2080 HB VAL 4 135 -12.782 -8.150 19.363 0.00 0.00 4AKE -ATOM 2081 CG1 VAL 4 135 -12.893 -7.324 17.382 0.00 0.00 4AKE -ATOM 2082 HG11 VAL 4 135 -12.387 -6.598 16.715 0.00 0.00 4AKE -ATOM 2083 HG12 VAL 4 135 -13.967 -7.050 17.477 0.00 0.00 4AKE -ATOM 2084 HG13 VAL 4 135 -12.847 -8.332 16.915 0.00 0.00 4AKE -ATOM 2085 CG2 VAL 4 135 -10.754 -7.800 18.661 0.00 0.00 4AKE -ATOM 2086 HG21 VAL 4 135 -10.290 -7.897 19.663 0.00 0.00 4AKE -ATOM 2087 HG22 VAL 4 135 -10.175 -7.077 18.053 0.00 0.00 4AKE -ATOM 2088 HG23 VAL 4 135 -10.698 -8.795 18.168 0.00 0.00 4AKE -ATOM 2089 C VAL 4 135 -12.091 -6.213 20.967 0.00 0.00 4AKE -ATOM 2090 O VAL 4 135 -12.928 -6.659 21.740 0.00 0.00 4AKE -ATOM 2091 N LYS 4 136 -10.866 -5.875 21.403 0.00 0.00 4AKE -ATOM 2092 HN LYS 4 136 -10.228 -5.586 20.706 0.00 0.00 4AKE -ATOM 2093 CA LYS 4 136 -10.446 -5.957 22.794 0.00 0.00 4AKE -ATOM 2094 HA LYS 4 136 -11.140 -6.579 23.347 0.00 0.00 4AKE -ATOM 2095 CB LYS 4 136 -9.035 -6.609 22.863 0.00 0.00 4AKE -ATOM 2096 HB1 LYS 4 136 -8.640 -6.514 23.902 0.00 0.00 4AKE -ATOM 2097 HB2 LYS 4 136 -8.354 -6.048 22.191 0.00 0.00 4AKE -ATOM 2098 CG LYS 4 136 -9.027 -8.108 22.496 0.00 0.00 4AKE -ATOM 2099 HG1 LYS 4 136 -9.970 -8.343 21.945 0.00 0.00 4AKE -ATOM 2100 HG2 LYS 4 136 -9.078 -8.706 23.436 0.00 0.00 4AKE -ATOM 2101 CD LYS 4 136 -7.828 -8.560 21.623 0.00 0.00 4AKE -ATOM 2102 HD1 LYS 4 136 -7.886 -7.996 20.666 0.00 0.00 4AKE -ATOM 2103 HD2 LYS 4 136 -7.990 -9.639 21.389 0.00 0.00 4AKE -ATOM 2104 CE LYS 4 136 -6.428 -8.387 22.259 0.00 0.00 4AKE -ATOM 2105 HE1 LYS 4 136 -6.340 -9.063 23.138 0.00 0.00 4AKE -ATOM 2106 HE2 LYS 4 136 -6.294 -7.340 22.603 0.00 0.00 4AKE -ATOM 2107 NZ LYS 4 136 -5.314 -8.702 21.311 0.00 0.00 4AKE -ATOM 2108 HZ1 LYS 4 136 -5.310 -8.069 20.487 0.00 0.00 4AKE -ATOM 2109 HZ2 LYS 4 136 -5.369 -9.680 20.969 0.00 0.00 4AKE -ATOM 2110 HZ3 LYS 4 136 -4.380 -8.593 21.764 0.00 0.00 4AKE -ATOM 2111 C LYS 4 136 -10.422 -4.621 23.551 0.00 0.00 4AKE -ATOM 2112 O LYS 4 136 -10.723 -4.584 24.736 0.00 0.00 4AKE -ATOM 2113 N PHE 4 137 -10.005 -3.492 22.932 0.00 0.00 4AKE -ATOM 2114 HN PHE 4 137 -9.884 -3.440 21.955 0.00 0.00 4AKE -ATOM 2115 CA PHE 4 137 -9.634 -2.288 23.680 0.00 0.00 4AKE -ATOM 2116 HA PHE 4 137 -9.593 -2.499 24.741 0.00 0.00 4AKE -ATOM 2117 CB PHE 4 137 -8.252 -1.730 23.228 0.00 0.00 4AKE -ATOM 2118 HB1 PHE 4 137 -7.959 -0.889 23.896 0.00 0.00 4AKE -ATOM 2119 HB2 PHE 4 137 -8.321 -1.342 22.188 0.00 0.00 4AKE -ATOM 2120 CG PHE 4 137 -7.125 -2.736 23.276 0.00 0.00 4AKE -ATOM 2121 CD1 PHE 4 137 -7.060 -3.774 24.227 0.00 0.00 4AKE -ATOM 2122 HD1 PHE 4 137 -7.831 -3.885 24.975 0.00 0.00 4AKE -ATOM 2123 CE1 PHE 4 137 -5.985 -4.674 24.231 0.00 0.00 4AKE -ATOM 2124 HE1 PHE 4 137 -5.944 -5.458 24.974 0.00 0.00 4AKE -ATOM 2125 CZ PHE 4 137 -4.950 -4.533 23.299 0.00 0.00 4AKE -ATOM 2126 HZ PHE 4 137 -4.102 -5.204 23.319 0.00 0.00 4AKE -ATOM 2127 CD2 PHE 4 137 -6.069 -2.601 22.358 0.00 0.00 4AKE -ATOM 2128 HD2 PHE 4 137 -6.087 -1.796 21.638 0.00 0.00 4AKE -ATOM 2129 CE2 PHE 4 137 -4.989 -3.492 22.364 0.00 0.00 4AKE -ATOM 2130 HE2 PHE 4 137 -4.182 -3.371 21.654 0.00 0.00 4AKE -ATOM 2131 C PHE 4 137 -10.643 -1.162 23.529 0.00 0.00 4AKE -ATOM 2132 O PHE 4 137 -10.716 -0.253 24.349 0.00 0.00 4AKE -ATOM 2133 N ASN 4 138 -11.445 -1.184 22.456 0.00 0.00 4AKE -ATOM 2134 HN ASN 4 138 -11.462 -1.968 21.838 0.00 0.00 4AKE -ATOM 2135 CA ASN 4 138 -12.482 -0.198 22.240 0.00 0.00 4AKE -ATOM 2136 HA ASN 4 138 -12.900 0.099 23.193 0.00 0.00 4AKE -ATOM 2137 CB ASN 4 138 -11.892 1.026 21.474 0.00 0.00 4AKE -ATOM 2138 HB1 ASN 4 138 -11.604 0.741 20.441 0.00 0.00 4AKE -ATOM 2139 HB2 ASN 4 138 -10.973 1.361 21.998 0.00 0.00 4AKE -ATOM 2140 CG ASN 4 138 -12.792 2.262 21.369 0.00 0.00 4AKE -ATOM 2141 OD1 ASN 4 138 -12.520 3.145 20.572 0.00 0.00 4AKE -ATOM 2142 ND2 ASN 4 138 -13.849 2.361 22.211 0.00 0.00 4AKE -ATOM 2143 HD21 ASN 4 138 -14.470 3.122 22.038 0.00 0.00 4AKE -ATOM 2144 HD22 ASN 4 138 -14.059 1.641 22.855 0.00 0.00 4AKE -ATOM 2145 C ASN 4 138 -13.565 -0.908 21.441 0.00 0.00 4AKE -ATOM 2146 O ASN 4 138 -13.643 -0.699 20.227 0.00 0.00 4AKE -ATOM 2147 N PRO 4 139 -14.354 -1.814 22.016 0.00 0.00 4AKE -ATOM 2148 CD PRO 4 139 -14.289 -2.293 23.400 0.00 0.00 4AKE -ATOM 2149 HD1 PRO 4 139 -15.142 -1.846 23.959 0.00 0.00 4AKE -ATOM 2150 HD2 PRO 4 139 -13.338 -2.072 23.925 0.00 0.00 4AKE -ATOM 2151 CA PRO 4 139 -15.236 -2.648 21.212 0.00 0.00 4AKE -ATOM 2152 HA PRO 4 139 -14.701 -2.964 20.330 0.00 0.00 4AKE -ATOM 2153 CB PRO 4 139 -15.584 -3.827 22.151 0.00 0.00 4AKE -ATOM 2154 HB1 PRO 4 139 -15.597 -4.795 21.611 0.00 0.00 4AKE -ATOM 2155 HB2 PRO 4 139 -16.578 -3.672 22.630 0.00 0.00 4AKE -ATOM 2156 CG PRO 4 139 -14.500 -3.790 23.231 0.00 0.00 4AKE -ATOM 2157 HG1 PRO 4 139 -14.806 -4.300 24.166 0.00 0.00 4AKE -ATOM 2158 HG2 PRO 4 139 -13.568 -4.256 22.842 0.00 0.00 4AKE -ATOM 2159 C PRO 4 139 -16.470 -1.861 20.804 0.00 0.00 4AKE -ATOM 2160 O PRO 4 139 -16.725 -0.835 21.436 0.00 0.00 4AKE -ATOM 2161 N PRO 4 140 -17.229 -2.272 19.803 0.00 0.00 4AKE -ATOM 2162 CD PRO 4 140 -16.881 -3.345 18.869 0.00 0.00 4AKE -ATOM 2163 HD1 PRO 4 140 -16.508 -4.249 19.397 0.00 0.00 4AKE -ATOM 2164 HD2 PRO 4 140 -16.118 -2.955 18.162 0.00 0.00 4AKE -ATOM 2165 CA PRO 4 140 -18.565 -1.742 19.576 0.00 0.00 4AKE -ATOM 2166 HA PRO 4 140 -18.562 -0.660 19.616 0.00 0.00 4AKE -ATOM 2167 CB PRO 4 140 -18.906 -2.300 18.187 0.00 0.00 4AKE -ATOM 2168 HB1 PRO 4 140 -18.496 -1.617 17.411 0.00 0.00 4AKE -ATOM 2169 HB2 PRO 4 140 -19.998 -2.398 18.011 0.00 0.00 4AKE -ATOM 2170 CG PRO 4 140 -18.180 -3.645 18.131 0.00 0.00 4AKE -ATOM 2171 HG1 PRO 4 140 -18.770 -4.395 18.705 0.00 0.00 4AKE -ATOM 2172 HG2 PRO 4 140 -18.032 -4.000 17.093 0.00 0.00 4AKE -ATOM 2173 C PRO 4 140 -19.551 -2.239 20.622 0.00 0.00 4AKE -ATOM 2174 O PRO 4 140 -19.252 -3.137 21.408 0.00 0.00 4AKE -ATOM 2175 N LYS 4 141 -20.754 -1.656 20.633 0.00 0.00 4AKE -ATOM 2176 HN LYS 4 141 -20.907 -0.881 19.989 0.00 0.00 4AKE -ATOM 2177 CA LYS 4 141 -21.825 -1.935 21.568 0.00 0.00 4AKE -ATOM 2178 HA LYS 4 141 -21.436 -1.868 22.574 0.00 0.00 4AKE -ATOM 2179 CB LYS 4 141 -22.887 -0.857 21.294 0.00 0.00 4AKE -ATOM 2180 HB1 LYS 4 141 -23.314 -0.999 20.275 0.00 0.00 4AKE -ATOM 2181 HB2 LYS 4 141 -22.295 0.082 21.241 0.00 0.00 4AKE -ATOM 2182 CG LYS 4 141 -24.013 -0.710 22.325 0.00 0.00 4AKE -ATOM 2183 HG1 LYS 4 141 -23.572 -0.670 23.346 0.00 0.00 4AKE -ATOM 2184 HG2 LYS 4 141 -24.667 -1.611 22.274 0.00 0.00 4AKE -ATOM 2185 CD LYS 4 141 -24.842 0.560 22.052 0.00 0.00 4AKE -ATOM 2186 HD1 LYS 4 141 -25.717 0.574 22.738 0.00 0.00 4AKE -ATOM 2187 HD2 LYS 4 141 -25.217 0.484 21.004 0.00 0.00 4AKE -ATOM 2188 CE LYS 4 141 -24.021 1.847 22.224 0.00 0.00 4AKE -ATOM 2189 HE1 LYS 4 141 -23.075 1.791 21.663 0.00 0.00 4AKE -ATOM 2190 HE2 LYS 4 141 -23.769 2.020 23.290 0.00 0.00 4AKE -ATOM 2191 NZ LYS 4 141 -24.737 3.019 21.686 0.00 0.00 4AKE -ATOM 2192 HZ1 LYS 4 141 -25.621 3.169 22.205 0.00 0.00 4AKE -ATOM 2193 HZ2 LYS 4 141 -24.923 2.851 20.674 0.00 0.00 4AKE -ATOM 2194 HZ3 LYS 4 141 -24.107 3.844 21.766 0.00 0.00 4AKE -ATOM 2195 C LYS 4 141 -22.459 -3.295 21.382 0.00 0.00 4AKE -ATOM 2196 O LYS 4 141 -22.860 -3.974 22.325 0.00 0.00 4AKE -ATOM 2197 N VAL 4 142 -22.579 -3.693 20.112 0.00 0.00 4AKE -ATOM 2198 HN VAL 4 142 -22.202 -3.106 19.398 0.00 0.00 4AKE -ATOM 2199 CA VAL 4 142 -23.037 -4.992 19.688 0.00 0.00 4AKE -ATOM 2200 HA VAL 4 142 -23.164 -5.649 20.537 0.00 0.00 4AKE -ATOM 2201 CB VAL 4 142 -24.330 -4.884 18.882 0.00 0.00 4AKE -ATOM 2202 HB VAL 4 142 -24.184 -4.130 18.072 0.00 0.00 4AKE -ATOM 2203 CG1 VAL 4 142 -24.719 -6.233 18.246 0.00 0.00 4AKE -ATOM 2204 HG11 VAL 4 142 -24.841 -7.013 19.026 0.00 0.00 4AKE -ATOM 2205 HG12 VAL 4 142 -23.949 -6.571 17.519 0.00 0.00 4AKE -ATOM 2206 HG13 VAL 4 142 -25.679 -6.125 17.698 0.00 0.00 4AKE -ATOM 2207 CG2 VAL 4 142 -25.453 -4.391 19.818 0.00 0.00 4AKE -ATOM 2208 HG21 VAL 4 142 -25.204 -3.397 20.246 0.00 0.00 4AKE -ATOM 2209 HG22 VAL 4 142 -25.594 -5.105 20.658 0.00 0.00 4AKE -ATOM 2210 HG23 VAL 4 142 -26.409 -4.301 19.262 0.00 0.00 4AKE -ATOM 2211 C VAL 4 142 -21.906 -5.528 18.839 0.00 0.00 4AKE -ATOM 2212 O VAL 4 142 -21.406 -4.827 17.961 0.00 0.00 4AKE -ATOM 2213 N GLU 4 143 -21.444 -6.771 19.086 0.00 0.00 4AKE -ATOM 2214 HN GLU 4 143 -21.830 -7.341 19.801 0.00 0.00 4AKE -ATOM 2215 CA GLU 4 143 -20.291 -7.326 18.400 0.00 0.00 4AKE -ATOM 2216 HA GLU 4 143 -19.453 -6.691 18.648 0.00 0.00 4AKE -ATOM 2217 CB GLU 4 143 -19.934 -8.748 18.887 0.00 0.00 4AKE -ATOM 2218 HB1 GLU 4 143 -20.790 -9.437 18.710 0.00 0.00 4AKE -ATOM 2219 HB2 GLU 4 143 -19.751 -8.723 19.985 0.00 0.00 4AKE -ATOM 2220 CG GLU 4 143 -18.672 -9.325 18.190 0.00 0.00 4AKE -ATOM 2221 HG1 GLU 4 143 -17.822 -8.625 18.303 0.00 0.00 4AKE -ATOM 2222 HG2 GLU 4 143 -18.864 -9.495 17.110 0.00 0.00 4AKE -ATOM 2223 CD GLU 4 143 -18.204 -10.666 18.742 0.00 0.00 4AKE -ATOM 2224 OE1 GLU 4 143 -18.939 -11.285 19.547 0.00 0.00 4AKE -ATOM 2225 OE2 GLU 4 143 -17.077 -11.059 18.337 0.00 0.00 4AKE -ATOM 2226 C GLU 4 143 -20.404 -7.340 16.880 0.00 0.00 4AKE -ATOM 2227 O GLU 4 143 -21.379 -7.801 16.288 0.00 0.00 4AKE -ATOM 2228 N GLY 4 144 -19.383 -6.766 16.211 0.00 0.00 4AKE -ATOM 2229 HN GLY 4 144 -18.641 -6.370 16.738 0.00 0.00 4AKE -ATOM 2230 CA GLY 4 144 -19.286 -6.767 14.760 0.00 0.00 4AKE -ATOM 2231 HA1 GLY 4 144 -19.611 -7.729 14.389 0.00 0.00 4AKE -ATOM 2232 HA2 GLY 4 144 -18.262 -6.551 14.502 0.00 0.00 4AKE -ATOM 2233 C GLY 4 144 -20.124 -5.730 14.071 0.00 0.00 4AKE -ATOM 2234 O GLY 4 144 -20.139 -5.684 12.849 0.00 0.00 4AKE -ATOM 2235 N LYS 4 145 -20.828 -4.859 14.814 0.00 0.00 4AKE -ATOM 2236 HN LYS 4 145 -20.806 -4.892 15.813 0.00 0.00 4AKE -ATOM 2237 CA LYS 4 145 -21.711 -3.863 14.236 0.00 0.00 4AKE -ATOM 2238 HA LYS 4 145 -21.723 -3.962 13.162 0.00 0.00 4AKE -ATOM 2239 CB LYS 4 145 -23.156 -4.033 14.770 0.00 0.00 4AKE -ATOM 2240 HB1 LYS 4 145 -23.836 -3.354 14.209 0.00 0.00 4AKE -ATOM 2241 HB2 LYS 4 145 -23.172 -3.729 15.842 0.00 0.00 4AKE -ATOM 2242 CG LYS 4 145 -23.697 -5.472 14.690 0.00 0.00 4AKE -ATOM 2243 HG1 LYS 4 145 -24.684 -5.505 15.201 0.00 0.00 4AKE -ATOM 2244 HG2 LYS 4 145 -23.014 -6.149 15.254 0.00 0.00 4AKE -ATOM 2245 CD LYS 4 145 -23.861 -6.006 13.259 0.00 0.00 4AKE -ATOM 2246 HD1 LYS 4 145 -22.903 -5.890 12.699 0.00 0.00 4AKE -ATOM 2247 HD2 LYS 4 145 -24.629 -5.387 12.743 0.00 0.00 4AKE -ATOM 2248 CE LYS 4 145 -24.241 -7.488 13.249 0.00 0.00 4AKE -ATOM 2249 HE1 LYS 4 145 -25.101 -7.679 13.926 0.00 0.00 4AKE -ATOM 2250 HE2 LYS 4 145 -23.373 -8.109 13.571 0.00 0.00 4AKE -ATOM 2251 NZ LYS 4 145 -24.612 -7.891 11.891 0.00 0.00 4AKE -ATOM 2252 HZ1 LYS 4 145 -23.703 -7.997 11.334 0.00 0.00 4AKE -ATOM 2253 HZ2 LYS 4 145 -25.148 -7.168 11.384 0.00 0.00 4AKE -ATOM 2254 HZ3 LYS 4 145 -25.066 -8.813 11.829 0.00 0.00 4AKE -ATOM 2255 C LYS 4 145 -21.230 -2.455 14.554 0.00 0.00 4AKE -ATOM 2256 O LYS 4 145 -20.573 -2.222 15.561 0.00 0.00 4AKE -ATOM 2257 N ASP 4 146 -21.544 -1.460 13.705 0.00 0.00 4AKE -ATOM 2258 HN ASP 4 146 -21.974 -1.676 12.824 0.00 0.00 4AKE -ATOM 2259 CA ASP 4 146 -21.293 -0.062 14.002 0.00 0.00 4AKE -ATOM 2260 HA ASP 4 146 -20.308 0.022 14.443 0.00 0.00 4AKE -ATOM 2261 CB ASP 4 146 -21.342 0.751 12.673 0.00 0.00 4AKE -ATOM 2262 HB1 ASP 4 146 -22.361 0.689 12.237 0.00 0.00 4AKE -ATOM 2263 HB2 ASP 4 146 -20.640 0.303 11.941 0.00 0.00 4AKE -ATOM 2264 CG ASP 4 146 -20.979 2.206 12.840 0.00 0.00 4AKE -ATOM 2265 OD1 ASP 4 146 -19.799 2.544 13.118 0.00 0.00 4AKE -ATOM 2266 OD2 ASP 4 146 -21.873 3.080 12.714 0.00 0.00 4AKE -ATOM 2267 C ASP 4 146 -22.309 0.457 15.029 0.00 0.00 4AKE -ATOM 2268 O ASP 4 146 -23.506 0.192 14.938 0.00 0.00 4AKE -ATOM 2269 N ASP 4 147 -21.865 1.235 16.035 0.00 0.00 4AKE -ATOM 2270 HN ASP 4 147 -20.885 1.378 16.173 0.00 0.00 4AKE -ATOM 2271 CA ASP 4 147 -22.723 1.795 17.069 0.00 0.00 4AKE -ATOM 2272 HA ASP 4 147 -23.268 0.985 17.538 0.00 0.00 4AKE -ATOM 2273 CB ASP 4 147 -21.862 2.585 18.089 0.00 0.00 4AKE -ATOM 2274 HB1 ASP 4 147 -22.454 3.392 18.574 0.00 0.00 4AKE -ATOM 2275 HB2 ASP 4 147 -20.986 3.045 17.593 0.00 0.00 4AKE -ATOM 2276 CG ASP 4 147 -21.385 1.707 19.219 0.00 0.00 4AKE -ATOM 2277 OD1 ASP 4 147 -21.146 0.495 19.015 0.00 0.00 4AKE -ATOM 2278 OD2 ASP 4 147 -21.353 2.251 20.355 0.00 0.00 4AKE -ATOM 2279 C ASP 4 147 -23.760 2.784 16.554 0.00 0.00 4AKE -ATOM 2280 O ASP 4 147 -24.815 2.984 17.161 0.00 0.00 4AKE -ATOM 2281 N VAL 4 148 -23.429 3.477 15.453 0.00 0.00 4AKE -ATOM 2282 HN VAL 4 148 -22.590 3.232 14.970 0.00 0.00 4AKE -ATOM 2283 CA VAL 4 148 -24.213 4.557 14.896 0.00 0.00 4AKE -ATOM 2284 HA VAL 4 148 -24.799 5.016 15.679 0.00 0.00 4AKE -ATOM 2285 CB VAL 4 148 -23.277 5.614 14.311 0.00 0.00 4AKE -ATOM 2286 HB VAL 4 148 -22.518 5.087 13.697 0.00 0.00 4AKE -ATOM 2287 CG1 VAL 4 148 -24.010 6.638 13.421 0.00 0.00 4AKE -ATOM 2288 HG11 VAL 4 148 -24.873 7.075 13.968 0.00 0.00 4AKE -ATOM 2289 HG12 VAL 4 148 -24.391 6.156 12.495 0.00 0.00 4AKE -ATOM 2290 HG13 VAL 4 148 -23.321 7.458 13.133 0.00 0.00 4AKE -ATOM 2291 CG2 VAL 4 148 -22.542 6.323 15.466 0.00 0.00 4AKE -ATOM 2292 HG21 VAL 4 148 -21.974 5.594 16.084 0.00 0.00 4AKE -ATOM 2293 HG22 VAL 4 148 -23.270 6.845 16.123 0.00 0.00 4AKE -ATOM 2294 HG23 VAL 4 148 -21.826 7.073 15.072 0.00 0.00 4AKE -ATOM 2295 C VAL 4 148 -25.216 4.038 13.879 0.00 0.00 4AKE -ATOM 2296 O VAL 4 148 -26.382 4.424 13.918 0.00 0.00 4AKE -ATOM 2297 N THR 4 149 -24.803 3.172 12.933 0.00 0.00 4AKE -ATOM 2298 HN THR 4 149 -23.837 2.899 12.847 0.00 0.00 4AKE -ATOM 2299 CA THR 4 149 -25.709 2.655 11.902 0.00 0.00 4AKE -ATOM 2300 HA THR 4 149 -26.574 3.297 11.827 0.00 0.00 4AKE -ATOM 2301 CB THR 4 149 -25.091 2.620 10.511 0.00 0.00 4AKE -ATOM 2302 HB THR 4 149 -25.816 2.205 9.769 0.00 0.00 4AKE -ATOM 2303 OG1 THR 4 149 -23.890 1.867 10.465 0.00 0.00 4AKE -ATOM 2304 HG1 THR 4 149 -23.715 1.756 9.505 0.00 0.00 4AKE -ATOM 2305 CG2 THR 4 149 -24.715 4.047 10.091 0.00 0.00 4AKE -ATOM 2306 HG21 THR 4 149 -23.958 4.459 10.784 0.00 0.00 4AKE -ATOM 2307 HG22 THR 4 149 -25.616 4.693 10.093 0.00 0.00 4AKE -ATOM 2308 HG23 THR 4 149 -24.297 4.020 9.060 0.00 0.00 4AKE -ATOM 2309 C THR 4 149 -26.267 1.275 12.190 0.00 0.00 4AKE -ATOM 2310 O THR 4 149 -27.360 0.933 11.743 0.00 0.00 4AKE -ATOM 2311 N GLY 4 150 -25.536 0.419 12.931 0.00 0.00 4AKE -ATOM 2312 HN GLY 4 150 -24.706 0.730 13.397 0.00 0.00 4AKE -ATOM 2313 CA GLY 4 150 -25.886 -0.989 13.110 0.00 0.00 4AKE -ATOM 2314 HA1 GLY 4 150 -26.961 -1.099 13.109 0.00 0.00 4AKE -ATOM 2315 HA2 GLY 4 150 -25.435 -1.315 14.035 0.00 0.00 4AKE -ATOM 2316 C GLY 4 150 -25.340 -1.881 12.022 0.00 0.00 4AKE -ATOM 2317 O GLY 4 150 -25.573 -3.090 12.025 0.00 0.00 4AKE -ATOM 2318 N GLU 4 151 -24.596 -1.307 11.060 0.00 0.00 4AKE -ATOM 2319 HN GLU 4 151 -24.436 -0.320 11.075 0.00 0.00 4AKE -ATOM 2320 CA GLU 4 151 -24.055 -2.013 9.914 0.00 0.00 4AKE -ATOM 2321 HA GLU 4 151 -24.815 -2.682 9.539 0.00 0.00 4AKE -ATOM 2322 CB GLU 4 151 -23.664 -1.028 8.790 0.00 0.00 4AKE -ATOM 2323 HB1 GLU 4 151 -23.081 -1.534 7.989 0.00 0.00 4AKE -ATOM 2324 HB2 GLU 4 151 -23.000 -0.254 9.235 0.00 0.00 4AKE -ATOM 2325 CG GLU 4 151 -24.866 -0.329 8.112 0.00 0.00 4AKE -ATOM 2326 HG1 GLU 4 151 -25.525 0.135 8.873 0.00 0.00 4AKE -ATOM 2327 HG2 GLU 4 151 -25.460 -1.053 7.522 0.00 0.00 4AKE -ATOM 2328 CD GLU 4 151 -24.398 0.773 7.163 0.00 0.00 4AKE -ATOM 2329 OE1 GLU 4 151 -23.869 0.439 6.074 0.00 0.00 4AKE -ATOM 2330 OE2 GLU 4 151 -24.573 1.966 7.533 0.00 0.00 4AKE -ATOM 2331 C GLU 4 151 -22.834 -2.854 10.251 0.00 0.00 4AKE -ATOM 2332 O GLU 4 151 -22.154 -2.654 11.255 0.00 0.00 4AKE -ATOM 2333 N GLU 4 152 -22.534 -3.847 9.399 0.00 0.00 4AKE -ATOM 2334 HN GLU 4 152 -23.066 -3.953 8.567 0.00 0.00 4AKE -ATOM 2335 CA GLU 4 152 -21.487 -4.828 9.611 0.00 0.00 4AKE -ATOM 2336 HA GLU 4 152 -21.619 -5.234 10.607 0.00 0.00 4AKE -ATOM 2337 CB GLU 4 152 -21.656 -5.971 8.576 0.00 0.00 4AKE -ATOM 2338 HB1 GLU 4 152 -21.104 -5.718 7.645 0.00 0.00 4AKE -ATOM 2339 HB2 GLU 4 152 -22.733 -6.031 8.292 0.00 0.00 4AKE -ATOM 2340 CG GLU 4 152 -21.228 -7.371 9.079 0.00 0.00 4AKE -ATOM 2341 HG1 GLU 4 152 -20.269 -7.322 9.634 0.00 0.00 4AKE -ATOM 2342 HG2 GLU 4 152 -21.115 -8.065 8.221 0.00 0.00 4AKE -ATOM 2343 CD GLU 4 152 -22.294 -7.952 9.977 0.00 0.00 4AKE -ATOM 2344 OE1 GLU 4 152 -23.455 -8.134 9.523 0.00 0.00 4AKE -ATOM 2345 OE2 GLU 4 152 -22.046 -8.181 11.185 0.00 0.00 4AKE -ATOM 2346 C GLU 4 152 -20.067 -4.253 9.525 0.00 0.00 4AKE -ATOM 2347 O GLU 4 152 -19.671 -3.612 8.548 0.00 0.00 4AKE -ATOM 2348 N LEU 4 153 -19.235 -4.463 10.561 0.00 0.00 4AKE -ATOM 2349 HN LEU 4 153 -19.558 -4.983 11.361 0.00 0.00 4AKE -ATOM 2350 CA LEU 4 153 -17.871 -3.972 10.577 0.00 0.00 4AKE -ATOM 2351 HA LEU 4 153 -17.855 -2.996 10.110 0.00 0.00 4AKE -ATOM 2352 CB LEU 4 153 -17.269 -3.861 11.997 0.00 0.00 4AKE -ATOM 2353 HB1 LEU 4 153 -16.235 -3.461 11.921 0.00 0.00 4AKE -ATOM 2354 HB2 LEU 4 153 -17.223 -4.884 12.436 0.00 0.00 4AKE -ATOM 2355 CG LEU 4 153 -18.036 -2.964 12.975 0.00 0.00 4AKE -ATOM 2356 HG LEU 4 153 -19.098 -3.308 13.000 0.00 0.00 4AKE -ATOM 2357 CD1 LEU 4 153 -17.456 -3.124 14.387 0.00 0.00 4AKE -ATOM 2358 HD11 LEU 4 153 -16.410 -2.764 14.428 0.00 0.00 4AKE -ATOM 2359 HD12 LEU 4 153 -17.493 -4.188 14.699 0.00 0.00 4AKE -ATOM 2360 HD13 LEU 4 153 -18.062 -2.532 15.109 0.00 0.00 4AKE -ATOM 2361 CD2 LEU 4 153 -18.039 -1.490 12.561 0.00 0.00 4AKE -ATOM 2362 HD21 LEU 4 153 -18.600 -1.348 11.613 0.00 0.00 4AKE -ATOM 2363 HD22 LEU 4 153 -17.007 -1.106 12.442 0.00 0.00 4AKE -ATOM 2364 HD23 LEU 4 153 -18.548 -0.891 13.348 0.00 0.00 4AKE -ATOM 2365 C LEU 4 153 -16.931 -4.876 9.805 0.00 0.00 4AKE -ATOM 2366 O LEU 4 153 -17.011 -6.101 9.838 0.00 0.00 4AKE -ATOM 2367 N THR 4 154 -15.953 -4.282 9.109 0.00 0.00 4AKE -ATOM 2368 HN THR 4 154 -15.838 -3.286 9.175 0.00 0.00 4AKE -ATOM 2369 CA THR 4 154 -15.032 -5.041 8.274 0.00 0.00 4AKE -ATOM 2370 HA THR 4 154 -15.248 -6.098 8.350 0.00 0.00 4AKE -ATOM 2371 CB THR 4 154 -15.122 -4.691 6.791 0.00 0.00 4AKE -ATOM 2372 HB THR 4 154 -14.351 -5.245 6.203 0.00 0.00 4AKE -ATOM 2373 OG1 THR 4 154 -14.990 -3.295 6.556 0.00 0.00 4AKE -ATOM 2374 HG1 THR 4 154 -15.756 -2.934 7.020 0.00 0.00 4AKE -ATOM 2375 CG2 THR 4 154 -16.510 -5.096 6.281 0.00 0.00 4AKE -ATOM 2376 HG21 THR 4 154 -17.314 -4.516 6.785 0.00 0.00 4AKE -ATOM 2377 HG22 THR 4 154 -16.701 -6.172 6.491 0.00 0.00 4AKE -ATOM 2378 HG23 THR 4 154 -16.595 -4.934 5.187 0.00 0.00 4AKE -ATOM 2379 C THR 4 154 -13.613 -4.895 8.755 0.00 0.00 4AKE -ATOM 2380 O THR 4 154 -13.275 -4.066 9.600 0.00 0.00 4AKE -ATOM 2381 N THR 4 155 -12.713 -5.739 8.236 0.00 0.00 4AKE -ATOM 2382 HN THR 4 155 -12.967 -6.472 7.607 0.00 0.00 4AKE -ATOM 2383 CA THR 4 155 -11.284 -5.634 8.455 0.00 0.00 4AKE -ATOM 2384 HA THR 4 155 -11.085 -5.078 9.360 0.00 0.00 4AKE -ATOM 2385 CB THR 4 155 -10.603 -6.994 8.572 0.00 0.00 4AKE -ATOM 2386 HB THR 4 155 -9.497 -6.890 8.680 0.00 0.00 4AKE -ATOM 2387 OG1 THR 4 155 -10.920 -7.834 7.469 0.00 0.00 4AKE -ATOM 2388 HG1 THR 4 155 -10.213 -7.733 6.820 0.00 0.00 4AKE -ATOM 2389 CG2 THR 4 155 -11.161 -7.702 9.815 0.00 0.00 4AKE -ATOM 2390 HG21 THR 4 155 -12.260 -7.841 9.731 0.00 0.00 4AKE -ATOM 2391 HG22 THR 4 155 -10.936 -7.115 10.726 0.00 0.00 4AKE -ATOM 2392 HG23 THR 4 155 -10.702 -8.709 9.919 0.00 0.00 4AKE -ATOM 2393 C THR 4 155 -10.683 -4.864 7.302 0.00 0.00 4AKE -ATOM 2394 O THR 4 155 -11.164 -4.884 6.168 0.00 0.00 4AKE -ATOM 2395 N ARG 4 156 -9.591 -4.125 7.532 0.00 0.00 4AKE -ATOM 2396 HN ARG 4 156 -9.158 -4.067 8.429 0.00 0.00 4AKE -ATOM 2397 CA ARG 4 156 -8.884 -3.527 6.425 0.00 0.00 4AKE -ATOM 2398 HA ARG 4 156 -9.578 -3.240 5.649 0.00 0.00 4AKE -ATOM 2399 CB ARG 4 156 -8.131 -2.264 6.872 0.00 0.00 4AKE -ATOM 2400 HB1 ARG 4 156 -7.284 -2.074 6.184 0.00 0.00 4AKE -ATOM 2401 HB2 ARG 4 156 -7.691 -2.462 7.874 0.00 0.00 4AKE -ATOM 2402 CG ARG 4 156 -8.997 -0.996 6.935 0.00 0.00 4AKE -ATOM 2403 HG1 ARG 4 156 -9.945 -1.235 7.471 0.00 0.00 4AKE -ATOM 2404 HG2 ARG 4 156 -9.256 -0.668 5.908 0.00 0.00 4AKE -ATOM 2405 CD ARG 4 156 -8.325 0.155 7.686 0.00 0.00 4AKE -ATOM 2406 HD1 ARG 4 156 -8.209 -0.115 8.763 0.00 0.00 4AKE -ATOM 2407 HD2 ARG 4 156 -8.948 1.077 7.593 0.00 0.00 4AKE -ATOM 2408 NE ARG 4 156 -6.971 0.394 7.082 0.00 0.00 4AKE -ATOM 2409 HE ARG 4 156 -6.498 -0.334 6.542 0.00 0.00 4AKE -ATOM 2410 CZ ARG 4 156 -6.138 1.302 7.587 0.00 0.00 4AKE -ATOM 2411 NH1 ARG 4 156 -6.571 2.241 8.424 0.00 0.00 4AKE -ATOM 2412 HH11 ARG 4 156 -7.553 2.286 8.561 0.00 0.00 4AKE -ATOM 2413 HH12 ARG 4 156 -5.991 3.003 8.645 0.00 0.00 4AKE -ATOM 2414 NH2 ARG 4 156 -4.878 1.349 7.181 0.00 0.00 4AKE -ATOM 2415 HH21 ARG 4 156 -4.173 1.831 7.653 0.00 0.00 4AKE -ATOM 2416 HH22 ARG 4 156 -4.549 0.632 6.505 0.00 0.00 4AKE -ATOM 2417 C ARG 4 156 -7.904 -4.513 5.811 0.00 0.00 4AKE -ATOM 2418 O ARG 4 156 -7.258 -5.281 6.515 0.00 0.00 4AKE -ATOM 2419 N LYS 4 157 -7.777 -4.470 4.464 0.00 0.00 4AKE -ATOM 2420 HN LYS 4 157 -8.383 -3.912 3.931 0.00 0.00 4AKE -ATOM 2421 CA LYS 4 157 -6.828 -5.198 3.629 0.00 0.00 4AKE -ATOM 2422 HA LYS 4 157 -7.134 -6.233 3.572 0.00 0.00 4AKE -ATOM 2423 CB LYS 4 157 -6.722 -4.574 2.199 0.00 0.00 4AKE -ATOM 2424 HB1 LYS 4 157 -5.934 -5.144 1.642 0.00 0.00 4AKE -ATOM 2425 HB2 LYS 4 157 -6.326 -3.537 2.257 0.00 0.00 4AKE -ATOM 2426 CG LYS 4 157 -7.963 -4.606 1.280 0.00 0.00 4AKE -ATOM 2427 HG1 LYS 4 157 -8.280 -5.666 1.147 0.00 0.00 4AKE -ATOM 2428 HG2 LYS 4 157 -7.609 -4.253 0.278 0.00 0.00 4AKE -ATOM 2429 CD LYS 4 157 -9.172 -3.751 1.696 0.00 0.00 4AKE -ATOM 2430 HD1 LYS 4 157 -9.629 -4.221 2.596 0.00 0.00 4AKE -ATOM 2431 HD2 LYS 4 157 -9.921 -3.825 0.872 0.00 0.00 4AKE -ATOM 2432 CE LYS 4 157 -8.834 -2.282 1.945 0.00 0.00 4AKE -ATOM 2433 HE1 LYS 4 157 -8.499 -1.785 1.008 0.00 0.00 4AKE -ATOM 2434 HE2 LYS 4 157 -8.046 -2.158 2.720 0.00 0.00 4AKE -ATOM 2435 NZ LYS 4 157 -10.062 -1.620 2.426 0.00 0.00 4AKE -ATOM 2436 HZ1 LYS 4 157 -10.320 -2.014 3.355 0.00 0.00 4AKE -ATOM 2437 HZ2 LYS 4 157 -10.823 -1.830 1.748 0.00 0.00 4AKE -ATOM 2438 HZ3 LYS 4 157 -9.910 -0.597 2.486 0.00 0.00 4AKE -ATOM 2439 C LYS 4 157 -5.425 -5.177 4.207 0.00 0.00 4AKE -ATOM 2440 O LYS 4 157 -4.803 -6.206 4.429 0.00 0.00 4AKE -ATOM 2441 N ASP 4 158 -4.952 -3.959 4.514 0.00 0.00 4AKE -ATOM 2442 HN ASP 4 158 -5.493 -3.138 4.372 0.00 0.00 4AKE -ATOM 2443 CA ASP 4 158 -3.617 -3.653 4.922 0.00 0.00 4AKE -ATOM 2444 HA ASP 4 158 -2.948 -4.306 4.373 0.00 0.00 4AKE -ATOM 2445 CB ASP 4 158 -3.363 -2.182 4.444 0.00 0.00 4AKE -ATOM 2446 HB1 ASP 4 158 -3.557 -2.153 3.349 0.00 0.00 4AKE -ATOM 2447 HB2 ASP 4 158 -2.290 -1.939 4.566 0.00 0.00 4AKE -ATOM 2448 CG ASP 4 158 -4.201 -1.075 5.072 0.00 0.00 4AKE -ATOM 2449 OD1 ASP 4 158 -5.456 -1.152 5.193 0.00 0.00 4AKE -ATOM 2450 OD2 ASP 4 158 -3.599 -0.037 5.456 0.00 0.00 4AKE -ATOM 2451 C ASP 4 158 -3.322 -3.906 6.410 0.00 0.00 4AKE -ATOM 2452 O ASP 4 158 -2.233 -3.609 6.902 0.00 0.00 4AKE -ATOM 2453 N ASP 4 159 -4.266 -4.462 7.194 0.00 0.00 4AKE -ATOM 2454 HN ASP 4 159 -5.129 -4.772 6.798 0.00 0.00 4AKE -ATOM 2455 CA ASP 4 159 -4.100 -4.631 8.630 0.00 0.00 4AKE -ATOM 2456 HA ASP 4 159 -3.267 -4.036 8.976 0.00 0.00 4AKE -ATOM 2457 CB ASP 4 159 -5.371 -4.131 9.374 0.00 0.00 4AKE -ATOM 2458 HB1 ASP 4 159 -5.368 -4.484 10.429 0.00 0.00 4AKE -ATOM 2459 HB2 ASP 4 159 -6.278 -4.529 8.879 0.00 0.00 4AKE -ATOM 2460 CG ASP 4 159 -5.431 -2.622 9.408 0.00 0.00 4AKE -ATOM 2461 OD1 ASP 4 159 -4.436 -1.931 9.050 0.00 0.00 4AKE -ATOM 2462 OD2 ASP 4 159 -6.451 -2.052 9.881 0.00 0.00 4AKE -ATOM 2463 C ASP 4 159 -3.705 -6.059 9.027 0.00 0.00 4AKE -ATOM 2464 O ASP 4 159 -4.465 -6.818 9.623 0.00 0.00 4AKE -ATOM 2465 N GLN 4 160 -2.442 -6.443 8.745 0.00 0.00 4AKE -ATOM 2466 HN GLN 4 160 -1.867 -5.864 8.173 0.00 0.00 4AKE -ATOM 2467 CA GLN 4 160 -1.830 -7.641 9.301 0.00 0.00 4AKE -ATOM 2468 HA GLN 4 160 -2.333 -7.889 10.226 0.00 0.00 4AKE -ATOM 2469 CB GLN 4 160 -1.890 -8.883 8.364 0.00 0.00 4AKE -ATOM 2470 HB1 GLN 4 160 -2.946 -9.224 8.303 0.00 0.00 4AKE -ATOM 2471 HB2 GLN 4 160 -1.328 -9.714 8.849 0.00 0.00 4AKE -ATOM 2472 CG GLN 4 160 -1.309 -8.704 6.935 0.00 0.00 4AKE -ATOM 2473 HG1 GLN 4 160 -1.127 -9.701 6.481 0.00 0.00 4AKE -ATOM 2474 HG2 GLN 4 160 -0.334 -8.174 6.976 0.00 0.00 4AKE -ATOM 2475 CD GLN 4 160 -2.194 -7.927 5.946 0.00 0.00 4AKE -ATOM 2476 OE1 GLN 4 160 -1.684 -7.205 5.105 0.00 0.00 4AKE -ATOM 2477 NE2 GLN 4 160 -3.532 -8.077 6.045 0.00 0.00 4AKE -ATOM 2478 HE21 GLN 4 160 -4.069 -7.528 5.390 0.00 0.00 4AKE -ATOM 2479 HE22 GLN 4 160 -3.934 -8.535 6.821 0.00 0.00 4AKE -ATOM 2480 C GLN 4 160 -0.384 -7.353 9.675 0.00 0.00 4AKE -ATOM 2481 O GLN 4 160 0.244 -6.476 9.091 0.00 0.00 4AKE -ATOM 2482 N GLU 4 161 0.166 -8.101 10.666 0.00 0.00 4AKE -ATOM 2483 HN GLU 4 161 -0.376 -8.824 11.083 0.00 0.00 4AKE -ATOM 2484 CA GLU 4 161 1.489 -7.968 11.285 0.00 0.00 4AKE -ATOM 2485 HA GLU 4 161 1.392 -7.250 12.085 0.00 0.00 4AKE -ATOM 2486 CB GLU 4 161 1.881 -9.328 11.919 0.00 0.00 4AKE -ATOM 2487 HB1 GLU 4 161 1.821 -10.141 11.163 0.00 0.00 4AKE -ATOM 2488 HB2 GLU 4 161 1.126 -9.563 12.705 0.00 0.00 4AKE -ATOM 2489 CG GLU 4 161 3.286 -9.390 12.578 0.00 0.00 4AKE -ATOM 2490 HG1 GLU 4 161 3.441 -8.515 13.238 0.00 0.00 4AKE -ATOM 2491 HG2 GLU 4 161 4.078 -9.404 11.799 0.00 0.00 4AKE -ATOM 2492 CD GLU 4 161 3.480 -10.634 13.452 0.00 0.00 4AKE -ATOM 2493 OE1 GLU 4 161 2.462 -11.245 13.840 0.00 0.00 4AKE -ATOM 2494 OE2 GLU 4 161 4.655 -10.932 13.801 0.00 0.00 4AKE -ATOM 2495 C GLU 4 161 2.611 -7.437 10.401 0.00 0.00 4AKE -ATOM 2496 O GLU 4 161 3.136 -6.344 10.617 0.00 0.00 4AKE -ATOM 2497 N GLU 4 162 2.963 -8.176 9.343 0.00 0.00 4AKE -ATOM 2498 HN GLU 4 162 2.599 -9.097 9.251 0.00 0.00 4AKE -ATOM 2499 CA GLU 4 162 3.995 -7.826 8.391 0.00 0.00 4AKE -ATOM 2500 HA GLU 4 162 4.910 -7.678 8.946 0.00 0.00 4AKE -ATOM 2501 CB GLU 4 162 4.160 -9.015 7.417 0.00 0.00 4AKE -ATOM 2502 HB1 GLU 4 162 4.870 -8.742 6.604 0.00 0.00 4AKE -ATOM 2503 HB2 GLU 4 162 3.184 -9.276 6.956 0.00 0.00 4AKE -ATOM 2504 CG GLU 4 162 4.751 -10.240 8.157 0.00 0.00 4AKE -ATOM 2505 HG1 GLU 4 162 4.926 -11.082 7.457 0.00 0.00 4AKE -ATOM 2506 HG2 GLU 4 162 4.092 -10.592 8.974 0.00 0.00 4AKE -ATOM 2507 CD GLU 4 162 6.095 -9.832 8.758 0.00 0.00 4AKE -ATOM 2508 OE1 GLU 4 162 7.010 -9.568 7.938 0.00 0.00 4AKE -ATOM 2509 OE2 GLU 4 162 6.178 -9.651 10.006 0.00 0.00 4AKE -ATOM 2510 C GLU 4 162 3.786 -6.521 7.645 0.00 0.00 4AKE -ATOM 2511 O GLU 4 162 4.681 -5.689 7.524 0.00 0.00 4AKE -ATOM 2512 N THR 4 163 2.572 -6.265 7.148 0.00 0.00 4AKE -ATOM 2513 HN THR 4 163 1.842 -6.940 7.215 0.00 0.00 4AKE -ATOM 2514 CA THR 4 163 2.206 -5.023 6.472 0.00 0.00 4AKE -ATOM 2515 HA THR 4 163 2.926 -4.844 5.689 0.00 0.00 4AKE -ATOM 2516 CB THR 4 163 0.840 -5.140 5.826 0.00 0.00 4AKE -ATOM 2517 HB THR 4 163 0.033 -5.138 6.597 0.00 0.00 4AKE -ATOM 2518 OG1 THR 4 163 0.808 -6.368 5.115 0.00 0.00 4AKE -ATOM 2519 HG1 THR 4 163 -0.134 -6.518 4.873 0.00 0.00 4AKE -ATOM 2520 CG2 THR 4 163 0.602 -4.035 4.793 0.00 0.00 4AKE -ATOM 2521 HG21 THR 4 163 1.324 -4.127 3.952 0.00 0.00 4AKE -ATOM 2522 HG22 THR 4 163 0.696 -3.026 5.236 0.00 0.00 4AKE -ATOM 2523 HG23 THR 4 163 -0.417 -4.134 4.356 0.00 0.00 4AKE -ATOM 2524 C THR 4 163 2.260 -3.833 7.413 0.00 0.00 4AKE -ATOM 2525 O THR 4 163 2.730 -2.753 7.059 0.00 0.00 4AKE -ATOM 2526 N VAL 4 164 1.857 -4.016 8.687 0.00 0.00 4AKE -ATOM 2527 HN VAL 4 164 1.473 -4.909 8.947 0.00 0.00 4AKE -ATOM 2528 CA VAL 4 164 2.010 -3.039 9.761 0.00 0.00 4AKE -ATOM 2529 HA VAL 4 164 1.555 -2.116 9.434 0.00 0.00 4AKE -ATOM 2530 CB VAL 4 164 1.329 -3.506 11.043 0.00 0.00 4AKE -ATOM 2531 HB VAL 4 164 1.767 -4.479 11.368 0.00 0.00 4AKE -ATOM 2532 CG1 VAL 4 164 1.485 -2.484 12.186 0.00 0.00 4AKE -ATOM 2533 HG11 VAL 4 164 1.091 -1.493 11.886 0.00 0.00 4AKE -ATOM 2534 HG12 VAL 4 164 2.546 -2.360 12.493 0.00 0.00 4AKE -ATOM 2535 HG13 VAL 4 164 0.921 -2.831 13.080 0.00 0.00 4AKE -ATOM 2536 CG2 VAL 4 164 -0.164 -3.704 10.759 0.00 0.00 4AKE -ATOM 2537 HG21 VAL 4 164 -0.349 -4.404 9.924 0.00 0.00 4AKE -ATOM 2538 HG22 VAL 4 164 -0.624 -2.736 10.492 0.00 0.00 4AKE -ATOM 2539 HG23 VAL 4 164 -0.666 -4.115 11.662 0.00 0.00 4AKE -ATOM 2540 C VAL 4 164 3.464 -2.710 10.068 0.00 0.00 4AKE -ATOM 2541 O VAL 4 164 3.823 -1.551 10.248 0.00 0.00 4AKE -ATOM 2542 N ARG 4 165 4.343 -3.725 10.108 0.00 0.00 4AKE -ATOM 2543 HN ARG 4 165 4.018 -4.669 10.011 0.00 0.00 4AKE -ATOM 2544 CA ARG 4 165 5.774 -3.558 10.294 0.00 0.00 4AKE -ATOM 2545 HA ARG 4 165 5.937 -2.996 11.204 0.00 0.00 4AKE -ATOM 2546 CB ARG 4 165 6.433 -4.942 10.443 0.00 0.00 4AKE -ATOM 2547 HB1 ARG 4 165 7.540 -4.871 10.341 0.00 0.00 4AKE -ATOM 2548 HB2 ARG 4 165 6.062 -5.620 9.642 0.00 0.00 4AKE -ATOM 2549 CG ARG 4 165 6.109 -5.529 11.823 0.00 0.00 4AKE -ATOM 2550 HG1 ARG 4 165 5.028 -5.372 12.045 0.00 0.00 4AKE -ATOM 2551 HG2 ARG 4 165 6.698 -4.955 12.575 0.00 0.00 4AKE -ATOM 2552 CD ARG 4 165 6.401 -7.018 11.949 0.00 0.00 4AKE -ATOM 2553 HD1 ARG 4 165 7.443 -7.269 11.647 0.00 0.00 4AKE -ATOM 2554 HD2 ARG 4 165 5.682 -7.619 11.341 0.00 0.00 4AKE -ATOM 2555 NE ARG 4 165 6.209 -7.294 13.402 0.00 0.00 4AKE -ATOM 2556 HE ARG 4 165 5.792 -6.612 13.983 0.00 0.00 4AKE -ATOM 2557 CZ ARG 4 165 6.382 -8.510 13.919 0.00 0.00 4AKE -ATOM 2558 NH1 ARG 4 165 6.750 -9.541 13.175 0.00 0.00 4AKE -ATOM 2559 HH11 ARG 4 165 6.778 -9.424 12.179 0.00 0.00 4AKE -ATOM 2560 HH12 ARG 4 165 6.159 -10.345 13.397 0.00 0.00 4AKE -ATOM 2561 NH2 ARG 4 165 6.036 -8.742 15.183 0.00 0.00 4AKE -ATOM 2562 HH21 ARG 4 165 5.863 -9.713 15.355 0.00 0.00 4AKE -ATOM 2563 HH22 ARG 4 165 5.527 -8.061 15.682 0.00 0.00 4AKE -ATOM 2564 C ARG 4 165 6.431 -2.751 9.193 0.00 0.00 4AKE -ATOM 2565 O ARG 4 165 7.201 -1.834 9.466 0.00 0.00 4AKE -ATOM 2566 N LYS 4 166 6.078 -3.012 7.922 0.00 0.00 4AKE -ATOM 2567 HN LYS 4 166 5.491 -3.799 7.724 0.00 0.00 4AKE -ATOM 2568 CA LYS 4 166 6.470 -2.179 6.794 0.00 0.00 4AKE -ATOM 2569 HA LYS 4 166 7.551 -2.156 6.761 0.00 0.00 4AKE -ATOM 2570 CB LYS 4 166 5.948 -2.796 5.470 0.00 0.00 4AKE -ATOM 2571 HB1 LYS 4 166 6.225 -2.137 4.615 0.00 0.00 4AKE -ATOM 2572 HB2 LYS 4 166 4.838 -2.849 5.507 0.00 0.00 4AKE -ATOM 2573 CG LYS 4 166 6.523 -4.204 5.228 0.00 0.00 4AKE -ATOM 2574 HG1 LYS 4 166 6.384 -4.816 6.147 0.00 0.00 4AKE -ATOM 2575 HG2 LYS 4 166 7.620 -4.128 5.062 0.00 0.00 4AKE -ATOM 2576 CD LYS 4 166 5.858 -4.959 4.068 0.00 0.00 4AKE -ATOM 2577 HD1 LYS 4 166 6.137 -4.455 3.116 0.00 0.00 4AKE -ATOM 2578 HD2 LYS 4 166 4.752 -4.871 4.180 0.00 0.00 4AKE -ATOM 2579 CE LYS 4 166 6.255 -6.438 4.066 0.00 0.00 4AKE -ATOM 2580 HE1 LYS 4 166 5.904 -6.939 4.996 0.00 0.00 4AKE -ATOM 2581 HE2 LYS 4 166 7.361 -6.541 3.999 0.00 0.00 4AKE -ATOM 2582 NZ LYS 4 166 5.649 -7.128 2.909 0.00 0.00 4AKE -ATOM 2583 HZ1 LYS 4 166 5.967 -6.668 2.035 0.00 0.00 4AKE -ATOM 2584 HZ2 LYS 4 166 4.612 -7.059 2.971 0.00 0.00 4AKE -ATOM 2585 HZ3 LYS 4 166 5.936 -8.129 2.913 0.00 0.00 4AKE -ATOM 2586 C LYS 4 166 6.024 -0.722 6.961 0.00 0.00 4AKE -ATOM 2587 O LYS 4 166 6.819 0.202 6.818 0.00 0.00 4AKE -ATOM 2588 N ARG 4 167 4.758 -0.489 7.373 0.00 0.00 4AKE -ATOM 2589 HN ARG 4 167 4.126 -1.256 7.460 0.00 0.00 4AKE -ATOM 2590 CA ARG 4 167 4.258 0.843 7.685 0.00 0.00 4AKE -ATOM 2591 HA ARG 4 167 4.378 1.441 6.790 0.00 0.00 4AKE -ATOM 2592 CB ARG 4 167 2.763 0.826 8.098 0.00 0.00 4AKE -ATOM 2593 HB1 ARG 4 167 2.483 1.858 8.406 0.00 0.00 4AKE -ATOM 2594 HB2 ARG 4 167 2.627 0.160 8.977 0.00 0.00 4AKE -ATOM 2595 CG ARG 4 167 1.821 0.406 6.962 0.00 0.00 4AKE -ATOM 2596 HG1 ARG 4 167 1.695 -0.695 6.945 0.00 0.00 4AKE -ATOM 2597 HG2 ARG 4 167 2.306 0.690 5.999 0.00 0.00 4AKE -ATOM 2598 CD ARG 4 167 0.461 1.092 7.008 0.00 0.00 4AKE -ATOM 2599 HD1 ARG 4 167 -0.084 0.960 6.043 0.00 0.00 4AKE -ATOM 2600 HD2 ARG 4 167 0.604 2.184 7.169 0.00 0.00 4AKE -ATOM 2601 NE ARG 4 167 -0.318 0.519 8.165 0.00 0.00 4AKE -ATOM 2602 HE ARG 4 167 -0.006 0.662 9.091 0.00 0.00 4AKE -ATOM 2603 CZ ARG 4 167 -1.208 -0.471 8.000 0.00 0.00 4AKE -ATOM 2604 NH1 ARG 4 167 -1.311 -1.113 6.859 0.00 0.00 4AKE -ATOM 2605 HH11 ARG 4 167 -0.778 -0.865 6.064 0.00 0.00 4AKE -ATOM 2606 HH12 ARG 4 167 -1.860 -1.960 6.816 0.00 0.00 4AKE -ATOM 2607 NH2 ARG 4 167 -2.010 -0.811 9.004 0.00 0.00 4AKE -ATOM 2608 HH21 ARG 4 167 -2.795 -1.436 8.779 0.00 0.00 4AKE -ATOM 2609 HH22 ARG 4 167 -1.608 -0.944 9.891 0.00 0.00 4AKE -ATOM 2610 C ARG 4 167 4.982 1.597 8.798 0.00 0.00 4AKE -ATOM 2611 O ARG 4 167 5.054 2.827 8.767 0.00 0.00 4AKE -ATOM 2612 N LEU 4 168 5.486 0.900 9.832 0.00 0.00 4AKE -ATOM 2613 HN LEU 4 168 5.365 -0.092 9.875 0.00 0.00 4AKE -ATOM 2614 CA LEU 4 168 6.280 1.509 10.888 0.00 0.00 4AKE -ATOM 2615 HA LEU 4 168 5.793 2.426 11.177 0.00 0.00 4AKE -ATOM 2616 CB LEU 4 168 6.392 0.599 12.139 0.00 0.00 4AKE -ATOM 2617 HB1 LEU 4 168 7.420 0.650 12.569 0.00 0.00 4AKE -ATOM 2618 HB2 LEU 4 168 6.213 -0.456 11.840 0.00 0.00 4AKE -ATOM 2619 CG LEU 4 168 5.434 0.971 13.294 0.00 0.00 4AKE -ATOM 2620 HG LEU 4 168 4.384 0.946 12.925 0.00 0.00 4AKE -ATOM 2621 CD1 LEU 4 168 5.591 -0.041 14.436 0.00 0.00 4AKE -ATOM 2622 HD11 LEU 4 168 6.650 -0.039 14.786 0.00 0.00 4AKE -ATOM 2623 HD12 LEU 4 168 5.316 -1.067 14.124 0.00 0.00 4AKE -ATOM 2624 HD13 LEU 4 168 4.977 0.256 15.310 0.00 0.00 4AKE -ATOM 2625 CD2 LEU 4 168 5.731 2.363 13.872 0.00 0.00 4AKE -ATOM 2626 HD21 LEU 4 168 5.692 3.171 13.119 0.00 0.00 4AKE -ATOM 2627 HD22 LEU 4 168 6.753 2.360 14.314 0.00 0.00 4AKE -ATOM 2628 HD23 LEU 4 168 5.043 2.604 14.708 0.00 0.00 4AKE -ATOM 2629 C LEU 4 168 7.655 1.934 10.384 0.00 0.00 4AKE -ATOM 2630 O LEU 4 168 8.093 3.056 10.615 0.00 0.00 4AKE -ATOM 2631 N VAL 4 169 8.359 1.083 9.613 0.00 0.00 4AKE -ATOM 2632 HN VAL 4 169 8.005 0.168 9.421 0.00 0.00 4AKE -ATOM 2633 CA VAL 4 169 9.649 1.440 9.022 0.00 0.00 4AKE -ATOM 2634 HA VAL 4 169 10.304 1.713 9.837 0.00 0.00 4AKE -ATOM 2635 CB VAL 4 169 10.286 0.258 8.296 0.00 0.00 4AKE -ATOM 2636 HB VAL 4 169 9.627 -0.062 7.455 0.00 0.00 4AKE -ATOM 2637 CG1 VAL 4 169 11.672 0.649 7.746 0.00 0.00 4AKE -ATOM 2638 HG11 VAL 4 169 12.306 1.069 8.556 0.00 0.00 4AKE -ATOM 2639 HG12 VAL 4 169 11.582 1.401 6.938 0.00 0.00 4AKE -ATOM 2640 HG13 VAL 4 169 12.183 -0.242 7.325 0.00 0.00 4AKE -ATOM 2641 CG2 VAL 4 169 10.463 -0.918 9.277 0.00 0.00 4AKE -ATOM 2642 HG21 VAL 4 169 9.495 -1.266 9.685 0.00 0.00 4AKE -ATOM 2643 HG22 VAL 4 169 11.109 -0.618 10.130 0.00 0.00 4AKE -ATOM 2644 HG23 VAL 4 169 10.942 -1.775 8.759 0.00 0.00 4AKE -ATOM 2645 C VAL 4 169 9.573 2.674 8.110 0.00 0.00 4AKE -ATOM 2646 O VAL 4 169 10.397 3.592 8.208 0.00 0.00 4AKE -ATOM 2647 N GLU 4 170 8.534 2.770 7.251 0.00 0.00 4AKE -ATOM 2648 HN GLU 4 170 7.922 1.987 7.116 0.00 0.00 4AKE -ATOM 2649 CA GLU 4 170 8.212 3.964 6.476 0.00 0.00 4AKE -ATOM 2650 HA GLU 4 170 9.058 4.199 5.844 0.00 0.00 4AKE -ATOM 2651 CB GLU 4 170 6.960 3.741 5.590 0.00 0.00 4AKE -ATOM 2652 HB1 GLU 4 170 6.713 4.680 5.043 0.00 0.00 4AKE -ATOM 2653 HB2 GLU 4 170 6.102 3.494 6.252 0.00 0.00 4AKE -ATOM 2654 CG GLU 4 170 7.085 2.597 4.550 0.00 0.00 4AKE -ATOM 2655 HG1 GLU 4 170 6.066 2.262 4.267 0.00 0.00 4AKE -ATOM 2656 HG2 GLU 4 170 7.623 1.727 4.972 0.00 0.00 4AKE -ATOM 2657 CD GLU 4 170 7.764 2.989 3.241 0.00 0.00 4AKE -ATOM 2658 OE1 GLU 4 170 7.084 3.664 2.421 0.00 0.00 4AKE -ATOM 2659 OE2 GLU 4 170 8.918 2.545 3.015 0.00 0.00 4AKE -ATOM 2660 C GLU 4 170 7.942 5.186 7.361 0.00 0.00 4AKE -ATOM 2661 O GLU 4 170 8.447 6.278 7.125 0.00 0.00 4AKE -ATOM 2662 N TYR 4 171 7.157 5.019 8.454 0.00 0.00 4AKE -ATOM 2663 HN TYR 4 171 6.780 4.111 8.636 0.00 0.00 4AKE -ATOM 2664 CA TYR 4 171 6.906 6.050 9.454 0.00 0.00 4AKE -ATOM 2665 HA TYR 4 171 6.411 6.864 8.945 0.00 0.00 4AKE -ATOM 2666 CB TYR 4 171 5.967 5.509 10.583 0.00 0.00 4AKE -ATOM 2667 HB1 TYR 4 171 6.436 4.638 11.084 0.00 0.00 4AKE -ATOM 2668 HB2 TYR 4 171 5.008 5.174 10.141 0.00 0.00 4AKE -ATOM 2669 CG TYR 4 171 5.690 6.546 11.640 0.00 0.00 4AKE -ATOM 2670 CD1 TYR 4 171 4.792 7.591 11.387 0.00 0.00 4AKE -ATOM 2671 HD1 TYR 4 171 4.249 7.611 10.455 0.00 0.00 4AKE -ATOM 2672 CE1 TYR 4 171 4.682 8.661 12.287 0.00 0.00 4AKE -ATOM 2673 HE1 TYR 4 171 4.029 9.493 12.074 0.00 0.00 4AKE -ATOM 2674 CZ TYR 4 171 5.449 8.676 13.455 0.00 0.00 4AKE -ATOM 2675 OH TYR 4 171 5.335 9.778 14.320 0.00 0.00 4AKE -ATOM 2676 HH TYR 4 171 6.005 9.686 15.010 0.00 0.00 4AKE -ATOM 2677 CD2 TYR 4 171 6.423 6.545 12.840 0.00 0.00 4AKE -ATOM 2678 HD2 TYR 4 171 7.126 5.744 13.044 0.00 0.00 4AKE -ATOM 2679 CE2 TYR 4 171 6.311 7.613 13.743 0.00 0.00 4AKE -ATOM 2680 HE2 TYR 4 171 6.907 7.610 14.645 0.00 0.00 4AKE -ATOM 2681 C TYR 4 171 8.193 6.637 10.040 0.00 0.00 4AKE -ATOM 2682 O TYR 4 171 8.368 7.857 10.062 0.00 0.00 4AKE -ATOM 2683 N HSD 4 172 9.124 5.791 10.508 0.00 0.00 4AKE -ATOM 2684 HN HSD 4 172 8.923 4.804 10.511 0.00 0.00 4AKE -ATOM 2685 CA HSD 4 172 10.395 6.217 11.077 0.00 0.00 4AKE -ATOM 2686 HA HSD 4 172 10.176 6.906 11.879 0.00 0.00 4AKE -ATOM 2687 CB HSD 4 172 11.176 5.027 11.659 0.00 0.00 4AKE -ATOM 2688 HB1 HSD 4 172 12.195 5.321 11.986 0.00 0.00 4AKE -ATOM 2689 HB2 HSD 4 172 11.264 4.227 10.889 0.00 0.00 4AKE -ATOM 2690 ND1 HSD 4 172 10.199 5.144 14.015 0.00 0.00 4AKE -ATOM 2691 HD1 HSD 4 172 10.599 6.005 14.321 0.00 0.00 4AKE -ATOM 2692 CG HSD 4 172 10.447 4.473 12.832 0.00 0.00 4AKE -ATOM 2693 CE1 HSD 4 172 9.374 4.353 14.747 0.00 0.00 4AKE -ATOM 2694 HE1 HSD 4 172 9.027 4.569 15.764 0.00 0.00 4AKE -ATOM 2695 NE2 HSD 4 172 9.074 3.256 14.092 0.00 0.00 4AKE -ATOM 2696 CD2 HSD 4 172 9.765 3.307 12.917 0.00 0.00 4AKE -ATOM 2697 HD2 HSD 4 172 9.723 2.460 12.248 0.00 0.00 4AKE -ATOM 2698 C HSD 4 172 11.307 6.966 10.129 0.00 0.00 4AKE -ATOM 2699 O HSD 4 172 11.916 7.960 10.510 0.00 0.00 4AKE -ATOM 2700 N GLN 4 173 11.423 6.523 8.866 0.00 0.00 4AKE -ATOM 2701 HN GLN 4 173 10.945 5.694 8.570 0.00 0.00 4AKE -ATOM 2702 CA GLN 4 173 12.229 7.224 7.883 0.00 0.00 4AKE -ATOM 2703 HA GLN 4 173 13.174 7.499 8.333 0.00 0.00 4AKE -ATOM 2704 CB GLN 4 173 12.496 6.310 6.662 0.00 0.00 4AKE -ATOM 2705 HB1 GLN 4 173 13.059 6.886 5.890 0.00 0.00 4AKE -ATOM 2706 HB2 GLN 4 173 11.522 6.009 6.215 0.00 0.00 4AKE -ATOM 2707 CG GLN 4 173 13.314 5.042 6.999 0.00 0.00 4AKE -ATOM 2708 HG1 GLN 4 173 12.833 4.454 7.807 0.00 0.00 4AKE -ATOM 2709 HG2 GLN 4 173 14.338 5.320 7.325 0.00 0.00 4AKE -ATOM 2710 CD GLN 4 173 13.452 4.154 5.761 0.00 0.00 4AKE -ATOM 2711 OE1 GLN 4 173 14.478 4.131 5.094 0.00 0.00 4AKE -ATOM 2712 NE2 GLN 4 173 12.371 3.400 5.451 0.00 0.00 4AKE -ATOM 2713 HE21 GLN 4 173 12.386 2.912 4.582 0.00 0.00 4AKE -ATOM 2714 HE22 GLN 4 173 11.567 3.419 6.034 0.00 0.00 4AKE -ATOM 2715 C GLN 4 173 11.577 8.518 7.397 0.00 0.00 4AKE -ATOM 2716 O GLN 4 173 12.190 9.584 7.374 0.00 0.00 4AKE -ATOM 2717 N MET 4 174 10.305 8.443 6.974 0.00 0.00 4AKE -ATOM 2718 HN MET 4 174 9.800 7.577 7.048 0.00 0.00 4AKE -ATOM 2719 CA MET 4 174 9.662 9.482 6.195 0.00 0.00 4AKE -ATOM 2720 HA MET 4 174 10.416 10.081 5.700 0.00 0.00 4AKE -ATOM 2721 CB MET 4 174 8.757 8.818 5.132 0.00 0.00 4AKE -ATOM 2722 HB1 MET 4 174 8.252 9.599 4.525 0.00 0.00 4AKE -ATOM 2723 HB2 MET 4 174 7.961 8.233 5.644 0.00 0.00 4AKE -ATOM 2724 CG MET 4 174 9.506 7.852 4.188 0.00 0.00 4AKE -ATOM 2725 HG1 MET 4 174 8.780 7.439 3.454 0.00 0.00 4AKE -ATOM 2726 HG2 MET 4 174 9.862 6.980 4.780 0.00 0.00 4AKE -ATOM 2727 SD MET 4 174 10.915 8.587 3.301 0.00 0.00 4AKE -ATOM 2728 CE MET 4 174 9.959 9.846 2.408 0.00 0.00 4AKE -ATOM 2729 HE1 MET 4 174 9.636 10.662 3.087 0.00 0.00 4AKE -ATOM 2730 HE2 MET 4 174 9.052 9.399 1.946 0.00 0.00 4AKE -ATOM 2731 HE3 MET 4 174 10.566 10.299 1.597 0.00 0.00 4AKE -ATOM 2732 C MET 4 174 8.811 10.441 7.007 0.00 0.00 4AKE -ATOM 2733 O MET 4 174 8.826 11.653 6.799 0.00 0.00 4AKE -ATOM 2734 N THR 4 175 7.998 9.918 7.943 0.00 0.00 4AKE -ATOM 2735 HN THR 4 175 8.043 8.937 8.132 0.00 0.00 4AKE -ATOM 2736 CA THR 4 175 6.988 10.709 8.646 0.00 0.00 4AKE -ATOM 2737 HA THR 4 175 6.700 11.538 8.016 0.00 0.00 4AKE -ATOM 2738 CB THR 4 175 5.725 9.920 8.972 0.00 0.00 4AKE -ATOM 2739 HB THR 4 175 5.956 9.178 9.768 0.00 0.00 4AKE -ATOM 2740 OG1 THR 4 175 5.245 9.219 7.833 0.00 0.00 4AKE -ATOM 2741 HG1 THR 4 175 5.402 9.836 7.093 0.00 0.00 4AKE -ATOM 2742 CG2 THR 4 175 4.573 10.840 9.397 0.00 0.00 4AKE -ATOM 2743 HG21 THR 4 175 4.355 11.573 8.591 0.00 0.00 4AKE -ATOM 2744 HG22 THR 4 175 4.825 11.405 10.318 0.00 0.00 4AKE -ATOM 2745 HG23 THR 4 175 3.659 10.244 9.589 0.00 0.00 4AKE -ATOM 2746 C THR 4 175 7.516 11.323 9.926 0.00 0.00 4AKE -ATOM 2747 O THR 4 175 7.211 12.466 10.248 0.00 0.00 4AKE -ATOM 2748 N ALA 4 176 8.352 10.591 10.690 0.00 0.00 4AKE -ATOM 2749 HN ALA 4 176 8.563 9.644 10.427 0.00 0.00 4AKE -ATOM 2750 CA ALA 4 176 8.993 11.060 11.912 0.00 0.00 4AKE -ATOM 2751 HA ALA 4 176 8.205 11.152 12.648 0.00 0.00 4AKE -ATOM 2752 CB ALA 4 176 9.976 9.990 12.429 0.00 0.00 4AKE -ATOM 2753 HB1 ALA 4 176 10.813 9.838 11.715 0.00 0.00 4AKE -ATOM 2754 HB2 ALA 4 176 9.451 9.020 12.554 0.00 0.00 4AKE -ATOM 2755 HB3 ALA 4 176 10.403 10.286 13.411 0.00 0.00 4AKE -ATOM 2756 C ALA 4 176 9.670 12.445 11.880 0.00 0.00 4AKE -ATOM 2757 O ALA 4 176 9.532 13.166 12.873 0.00 0.00 4AKE -ATOM 2758 N PRO 4 177 10.356 12.937 10.834 0.00 0.00 4AKE -ATOM 2759 CD PRO 4 177 10.892 12.136 9.725 0.00 0.00 4AKE -ATOM 2760 HD1 PRO 4 177 10.142 12.133 8.904 0.00 0.00 4AKE -ATOM 2761 HD2 PRO 4 177 11.135 11.090 10.014 0.00 0.00 4AKE -ATOM 2762 CA PRO 4 177 10.918 14.289 10.838 0.00 0.00 4AKE -ATOM 2763 HA PRO 4 177 11.539 14.380 11.718 0.00 0.00 4AKE -ATOM 2764 CB PRO 4 177 11.725 14.345 9.527 0.00 0.00 4AKE -ATOM 2765 HB1 PRO 4 177 12.595 15.029 9.602 0.00 0.00 4AKE -ATOM 2766 HB2 PRO 4 177 11.075 14.670 8.683 0.00 0.00 4AKE -ATOM 2767 CG PRO 4 177 12.136 12.894 9.280 0.00 0.00 4AKE -ATOM 2768 HG1 PRO 4 177 12.396 12.685 8.221 0.00 0.00 4AKE -ATOM 2769 HG2 PRO 4 177 12.994 12.614 9.931 0.00 0.00 4AKE -ATOM 2770 C PRO 4 177 9.888 15.415 10.902 0.00 0.00 4AKE -ATOM 2771 O PRO 4 177 10.270 16.559 11.146 0.00 0.00 4AKE -ATOM 2772 N LEU 4 178 8.579 15.137 10.722 0.00 0.00 4AKE -ATOM 2773 HN LEU 4 178 8.283 14.205 10.506 0.00 0.00 4AKE -ATOM 2774 CA LEU 4 178 7.527 16.135 10.836 0.00 0.00 4AKE -ATOM 2775 HA LEU 4 178 7.834 16.994 10.263 0.00 0.00 4AKE -ATOM 2776 CB LEU 4 178 6.184 15.619 10.273 0.00 0.00 4AKE -ATOM 2777 HB1 LEU 4 178 5.366 16.318 10.564 0.00 0.00 4AKE -ATOM 2778 HB2 LEU 4 178 5.955 14.630 10.725 0.00 0.00 4AKE -ATOM 2779 CG LEU 4 178 6.143 15.498 8.738 0.00 0.00 4AKE -ATOM 2780 HG LEU 4 178 6.932 14.780 8.407 0.00 0.00 4AKE -ATOM 2781 CD1 LEU 4 178 4.782 14.951 8.297 0.00 0.00 4AKE -ATOM 2782 HD11 LEU 4 178 3.965 15.620 8.644 0.00 0.00 4AKE -ATOM 2783 HD12 LEU 4 178 4.610 13.938 8.715 0.00 0.00 4AKE -ATOM 2784 HD13 LEU 4 178 4.731 14.896 7.190 0.00 0.00 4AKE -ATOM 2785 CD2 LEU 4 178 6.394 16.847 8.048 0.00 0.00 4AKE -ATOM 2786 HD21 LEU 4 178 7.441 17.186 8.184 0.00 0.00 4AKE -ATOM 2787 HD22 LEU 4 178 5.715 17.627 8.452 0.00 0.00 4AKE -ATOM 2788 HD23 LEU 4 178 6.208 16.762 6.956 0.00 0.00 4AKE -ATOM 2789 C LEU 4 178 7.310 16.651 12.253 0.00 0.00 4AKE -ATOM 2790 O LEU 4 178 6.853 17.774 12.453 0.00 0.00 4AKE -ATOM 2791 N ILE 4 179 7.686 15.872 13.282 0.00 0.00 4AKE -ATOM 2792 HN ILE 4 179 8.035 14.952 13.110 0.00 0.00 4AKE -ATOM 2793 CA ILE 4 179 7.667 16.290 14.682 0.00 0.00 4AKE -ATOM 2794 HA ILE 4 179 6.666 16.612 14.943 0.00 0.00 4AKE -ATOM 2795 CB ILE 4 179 8.064 15.111 15.567 0.00 0.00 4AKE -ATOM 2796 HB ILE 4 179 9.019 14.680 15.187 0.00 0.00 4AKE -ATOM 2797 CG2 ILE 4 179 8.277 15.553 17.034 0.00 0.00 4AKE -ATOM 2798 HG21 ILE 4 179 7.360 16.035 17.434 0.00 0.00 4AKE -ATOM 2799 HG22 ILE 4 179 9.120 16.263 17.147 0.00 0.00 4AKE -ATOM 2800 HG23 ILE 4 179 8.487 14.674 17.680 0.00 0.00 4AKE -ATOM 2801 CG1 ILE 4 179 6.977 14.012 15.471 0.00 0.00 4AKE -ATOM 2802 HG11 ILE 4 179 6.669 13.863 14.414 0.00 0.00 4AKE -ATOM 2803 HG12 ILE 4 179 6.078 14.357 16.034 0.00 0.00 4AKE -ATOM 2804 CD ILE 4 179 7.433 12.659 16.026 0.00 0.00 4AKE -ATOM 2805 HD1 ILE 4 179 7.598 12.725 17.124 0.00 0.00 4AKE -ATOM 2806 HD2 ILE 4 179 8.376 12.334 15.539 0.00 0.00 4AKE -ATOM 2807 HD3 ILE 4 179 6.652 11.889 15.851 0.00 0.00 4AKE -ATOM 2808 C ILE 4 179 8.588 17.486 14.900 0.00 0.00 4AKE -ATOM 2809 O ILE 4 179 8.201 18.534 15.417 0.00 0.00 4AKE -ATOM 2810 N GLY 4 180 9.845 17.379 14.415 0.00 0.00 4AKE -ATOM 2811 HN GLY 4 180 10.113 16.518 13.994 0.00 0.00 4AKE -ATOM 2812 CA GLY 4 180 10.820 18.467 14.443 0.00 0.00 4AKE -ATOM 2813 HA1 GLY 4 180 11.757 18.081 14.075 0.00 0.00 4AKE -ATOM 2814 HA2 GLY 4 180 10.884 18.840 15.456 0.00 0.00 4AKE -ATOM 2815 C GLY 4 180 10.452 19.638 13.569 0.00 0.00 4AKE -ATOM 2816 O GLY 4 180 10.731 20.782 13.907 0.00 0.00 4AKE -ATOM 2817 N TYR 4 181 9.792 19.382 12.425 0.00 0.00 4AKE -ATOM 2818 HN TYR 4 181 9.639 18.432 12.159 0.00 0.00 4AKE -ATOM 2819 CA TYR 4 181 9.228 20.393 11.540 0.00 0.00 4AKE -ATOM 2820 HA TYR 4 181 10.032 21.035 11.207 0.00 0.00 4AKE -ATOM 2821 CB TYR 4 181 8.591 19.666 10.320 0.00 0.00 4AKE -ATOM 2822 HB1 TYR 4 181 7.671 19.130 10.625 0.00 0.00 4AKE -ATOM 2823 HB2 TYR 4 181 9.311 18.908 9.940 0.00 0.00 4AKE -ATOM 2824 CG TYR 4 181 8.210 20.549 9.165 0.00 0.00 4AKE -ATOM 2825 CD1 TYR 4 181 7.025 21.306 9.205 0.00 0.00 4AKE -ATOM 2826 HD1 TYR 4 181 6.413 21.311 10.094 0.00 0.00 4AKE -ATOM 2827 CE1 TYR 4 181 6.602 22.024 8.081 0.00 0.00 4AKE -ATOM 2828 HE1 TYR 4 181 5.686 22.593 8.107 0.00 0.00 4AKE -ATOM 2829 CZ TYR 4 181 7.341 21.962 6.898 0.00 0.00 4AKE -ATOM 2830 OH TYR 4 181 6.847 22.602 5.756 0.00 0.00 4AKE -ATOM 2831 HH TYR 4 181 7.460 22.409 4.995 0.00 0.00 4AKE -ATOM 2832 CD2 TYR 4 181 8.964 20.531 7.978 0.00 0.00 4AKE -ATOM 2833 HD2 TYR 4 181 9.865 19.942 7.919 0.00 0.00 4AKE -ATOM 2834 CE2 TYR 4 181 8.525 21.226 6.843 0.00 0.00 4AKE -ATOM 2835 HE2 TYR 4 181 9.081 21.177 5.914 0.00 0.00 4AKE -ATOM 2836 C TYR 4 181 8.206 21.282 12.255 0.00 0.00 4AKE -ATOM 2837 O TYR 4 181 8.353 22.498 12.333 0.00 0.00 4AKE -ATOM 2838 N TYR 4 182 7.141 20.695 12.827 0.00 0.00 4AKE -ATOM 2839 HN TYR 4 182 7.021 19.700 12.781 0.00 0.00 4AKE -ATOM 2840 CA TYR 4 182 6.076 21.463 13.448 0.00 0.00 4AKE -ATOM 2841 HA TYR 4 182 5.922 22.360 12.862 0.00 0.00 4AKE -ATOM 2842 CB TYR 4 182 4.769 20.654 13.494 0.00 0.00 4AKE -ATOM 2843 HB1 TYR 4 182 4.012 21.152 14.134 0.00 0.00 4AKE -ATOM 2844 HB2 TYR 4 182 4.966 19.631 13.877 0.00 0.00 4AKE -ATOM 2845 CG TYR 4 182 4.207 20.569 12.111 0.00 0.00 4AKE -ATOM 2846 CD1 TYR 4 182 3.766 21.736 11.464 0.00 0.00 4AKE -ATOM 2847 HD1 TYR 4 182 3.787 22.683 11.985 0.00 0.00 4AKE -ATOM 2848 CE1 TYR 4 182 3.338 21.689 10.133 0.00 0.00 4AKE -ATOM 2849 HE1 TYR 4 182 3.026 22.594 9.635 0.00 0.00 4AKE -ATOM 2850 CZ TYR 4 182 3.330 20.470 9.453 0.00 0.00 4AKE -ATOM 2851 OH TYR 4 182 2.933 20.436 8.110 0.00 0.00 4AKE -ATOM 2852 HH TYR 4 182 3.043 21.316 7.743 0.00 0.00 4AKE -ATOM 2853 CD2 TYR 4 182 4.166 19.346 11.428 0.00 0.00 4AKE -ATOM 2854 HD2 TYR 4 182 4.499 18.446 11.923 0.00 0.00 4AKE -ATOM 2855 CE2 TYR 4 182 3.729 19.294 10.098 0.00 0.00 4AKE -ATOM 2856 HE2 TYR 4 182 3.727 18.357 9.563 0.00 0.00 4AKE -ATOM 2857 C TYR 4 182 6.394 21.986 14.832 0.00 0.00 4AKE -ATOM 2858 O TYR 4 182 5.824 22.993 15.251 0.00 0.00 4AKE -ATOM 2859 N SER 4 183 7.357 21.375 15.550 0.00 0.00 4AKE -ATOM 2860 HN SER 4 183 7.720 20.488 15.262 0.00 0.00 4AKE -ATOM 2861 CA SER 4 183 7.970 21.985 16.732 0.00 0.00 4AKE -ATOM 2862 HA SER 4 183 7.196 22.184 17.460 0.00 0.00 4AKE -ATOM 2863 CB SER 4 183 9.055 21.094 17.388 0.00 0.00 4AKE -ATOM 2864 HB1 SER 4 183 9.498 21.623 18.265 0.00 0.00 4AKE -ATOM 2865 HB2 SER 4 183 9.875 20.881 16.668 0.00 0.00 4AKE -ATOM 2866 OG SER 4 183 8.485 19.865 17.842 0.00 0.00 4AKE -ATOM 2867 HG1 SER 4 183 8.254 19.337 17.058 0.00 0.00 4AKE -ATOM 2868 C SER 4 183 8.604 23.318 16.375 0.00 0.00 4AKE -ATOM 2869 O SER 4 183 8.362 24.335 17.011 0.00 0.00 4AKE -ATOM 2870 N LYS 4 184 9.345 23.349 15.249 0.00 0.00 4AKE -ATOM 2871 HN LYS 4 184 9.522 22.506 14.747 0.00 0.00 4AKE -ATOM 2872 CA LYS 4 184 9.942 24.549 14.699 0.00 0.00 4AKE -ATOM 2873 HA LYS 4 184 10.567 24.968 15.479 0.00 0.00 4AKE -ATOM 2874 CB LYS 4 184 10.818 24.163 13.487 0.00 0.00 4AKE -ATOM 2875 HB1 LYS 4 184 10.268 24.315 12.531 0.00 0.00 4AKE -ATOM 2876 HB2 LYS 4 184 11.053 23.079 13.548 0.00 0.00 4AKE -ATOM 2877 CG LYS 4 184 12.135 24.928 13.492 0.00 0.00 4AKE -ATOM 2878 HG1 LYS 4 184 12.637 24.709 14.467 0.00 0.00 4AKE -ATOM 2879 HG2 LYS 4 184 11.893 26.016 13.465 0.00 0.00 4AKE -ATOM 2880 CD LYS 4 184 13.033 24.537 12.314 0.00 0.00 4AKE -ATOM 2881 HD1 LYS 4 184 12.404 24.470 11.394 0.00 0.00 4AKE -ATOM 2882 HD2 LYS 4 184 13.452 23.520 12.492 0.00 0.00 4AKE -ATOM 2883 CE LYS 4 184 14.137 25.561 12.081 0.00 0.00 4AKE -ATOM 2884 HE1 LYS 4 184 13.687 26.525 11.751 0.00 0.00 4AKE -ATOM 2885 HE2 LYS 4 184 14.859 25.212 11.313 0.00 0.00 4AKE -ATOM 2886 NZ LYS 4 184 14.840 25.791 13.362 0.00 0.00 4AKE -ATOM 2887 HZ1 LYS 4 184 15.300 24.914 13.677 0.00 0.00 4AKE -ATOM 2888 HZ2 LYS 4 184 14.132 26.047 14.089 0.00 0.00 4AKE -ATOM 2889 HZ3 LYS 4 184 15.536 26.555 13.280 0.00 0.00 4AKE -ATOM 2890 C LYS 4 184 8.954 25.640 14.279 0.00 0.00 4AKE -ATOM 2891 O LYS 4 184 9.190 26.832 14.475 0.00 0.00 4AKE -ATOM 2892 N GLU 4 185 7.801 25.259 13.691 0.00 0.00 4AKE -ATOM 2893 HN GLU 4 185 7.676 24.303 13.433 0.00 0.00 4AKE -ATOM 2894 CA GLU 4 185 6.715 26.185 13.398 0.00 0.00 4AKE -ATOM 2895 HA GLU 4 185 7.123 27.019 12.842 0.00 0.00 4AKE -ATOM 2896 CB GLU 4 185 5.590 25.526 12.555 0.00 0.00 4AKE -ATOM 2897 HB1 GLU 4 185 4.786 26.277 12.372 0.00 0.00 4AKE -ATOM 2898 HB2 GLU 4 185 5.146 24.698 13.152 0.00 0.00 4AKE -ATOM 2899 CG GLU 4 185 6.023 24.946 11.181 0.00 0.00 4AKE -ATOM 2900 HG1 GLU 4 185 5.157 24.421 10.726 0.00 0.00 4AKE -ATOM 2901 HG2 GLU 4 185 6.838 24.206 11.315 0.00 0.00 4AKE -ATOM 2902 CD GLU 4 185 6.494 25.967 10.158 0.00 0.00 4AKE -ATOM 2903 OE1 GLU 4 185 5.721 26.882 9.763 0.00 0.00 4AKE -ATOM 2904 OE2 GLU 4 185 7.624 25.808 9.627 0.00 0.00 4AKE -ATOM 2905 C GLU 4 185 6.085 26.762 14.669 0.00 0.00 4AKE -ATOM 2906 O GLU 4 185 5.751 27.940 14.732 0.00 0.00 4AKE -ATOM 2907 N ALA 4 186 5.925 25.944 15.731 0.00 0.00 4AKE -ATOM 2908 HN ALA 4 186 6.180 24.978 15.667 0.00 0.00 4AKE -ATOM 2909 CA ALA 4 186 5.420 26.382 17.021 0.00 0.00 4AKE -ATOM 2910 HA ALA 4 186 4.529 26.968 16.848 0.00 0.00 4AKE -ATOM 2911 CB ALA 4 186 5.049 25.155 17.874 0.00 0.00 4AKE -ATOM 2912 HB1 ALA 4 186 5.948 24.532 18.075 0.00 0.00 4AKE -ATOM 2913 HB2 ALA 4 186 4.308 24.538 17.326 0.00 0.00 4AKE -ATOM 2914 HB3 ALA 4 186 4.608 25.473 18.842 0.00 0.00 4AKE -ATOM 2915 C ALA 4 186 6.381 27.288 17.788 0.00 0.00 4AKE -ATOM 2916 O ALA 4 186 5.950 28.241 18.436 0.00 0.00 4AKE -ATOM 2917 N GLU 4 187 7.701 27.031 17.695 0.00 0.00 4AKE -ATOM 2918 HN GLU 4 187 8.006 26.167 17.283 0.00 0.00 4AKE -ATOM 2919 CA GLU 4 187 8.775 27.911 18.141 0.00 0.00 4AKE -ATOM 2920 HA GLU 4 187 8.665 28.087 19.201 0.00 0.00 4AKE -ATOM 2921 CB GLU 4 187 10.149 27.258 17.839 0.00 0.00 4AKE -ATOM 2922 HB1 GLU 4 187 10.952 28.028 17.795 0.00 0.00 4AKE -ATOM 2923 HB2 GLU 4 187 10.089 26.782 16.837 0.00 0.00 4AKE -ATOM 2924 CG GLU 4 187 10.618 26.192 18.859 0.00 0.00 4AKE -ATOM 2925 HG1 GLU 4 187 9.792 25.492 19.100 0.00 0.00 4AKE -ATOM 2926 HG2 GLU 4 187 10.946 26.679 19.798 0.00 0.00 4AKE -ATOM 2927 CD GLU 4 187 11.783 25.365 18.306 0.00 0.00 4AKE -ATOM 2928 OE1 GLU 4 187 12.611 25.906 17.517 0.00 0.00 4AKE -ATOM 2929 OE2 GLU 4 187 11.842 24.155 18.639 0.00 0.00 4AKE -ATOM 2930 C GLU 4 187 8.745 29.281 17.463 0.00 0.00 4AKE -ATOM 2931 O GLU 4 187 8.930 30.315 18.101 0.00 0.00 4AKE -ATOM 2932 N ALA 4 188 8.496 29.322 16.138 0.00 0.00 4AKE -ATOM 2933 HN ALA 4 188 8.433 28.467 15.624 0.00 0.00 4AKE -ATOM 2934 CA ALA 4 188 8.306 30.558 15.400 0.00 0.00 4AKE -ATOM 2935 HA ALA 4 188 9.114 31.231 15.651 0.00 0.00 4AKE -ATOM 2936 CB ALA 4 188 8.336 30.253 13.887 0.00 0.00 4AKE -ATOM 2937 HB1 ALA 4 188 7.504 29.574 13.608 0.00 0.00 4AKE -ATOM 2938 HB2 ALA 4 188 9.294 29.760 13.621 0.00 0.00 4AKE -ATOM 2939 HB3 ALA 4 188 8.237 31.191 13.299 0.00 0.00 4AKE -ATOM 2940 C ALA 4 188 7.008 31.286 15.760 0.00 0.00 4AKE -ATOM 2941 O ALA 4 188 6.953 32.515 15.798 0.00 0.00 4AKE -ATOM 2942 N GLY 4 189 5.936 30.521 16.045 0.00 0.00 4AKE -ATOM 2943 HN GLY 4 189 6.053 29.528 16.010 0.00 0.00 4AKE -ATOM 2944 CA GLY 4 189 4.651 31.042 16.503 0.00 0.00 4AKE -ATOM 2945 HA1 GLY 4 189 4.709 32.114 16.626 0.00 0.00 4AKE -ATOM 2946 HA2 GLY 4 189 4.413 30.528 17.422 0.00 0.00 4AKE -ATOM 2947 C GLY 4 189 3.527 30.778 15.545 0.00 0.00 4AKE -ATOM 2948 O GLY 4 189 2.392 31.194 15.769 0.00 0.00 4AKE -ATOM 2949 N ASN 4 190 3.799 30.054 14.449 0.00 0.00 4AKE -ATOM 2950 HN ASN 4 190 4.730 29.705 14.335 0.00 0.00 4AKE -ATOM 2951 CA ASN 4 190 2.871 29.832 13.353 0.00 0.00 4AKE -ATOM 2952 HA ASN 4 190 2.205 30.684 13.276 0.00 0.00 4AKE -ATOM 2953 CB ASN 4 190 3.630 29.630 12.011 0.00 0.00 4AKE -ATOM 2954 HB1 ASN 4 190 2.921 29.305 11.220 0.00 0.00 4AKE -ATOM 2955 HB2 ASN 4 190 4.409 28.848 12.128 0.00 0.00 4AKE -ATOM 2956 CG ASN 4 190 4.316 30.919 11.566 0.00 0.00 4AKE -ATOM 2957 OD1 ASN 4 190 5.115 31.539 12.246 0.00 0.00 4AKE -ATOM 2958 ND2 ASN 4 190 4.006 31.347 10.314 0.00 0.00 4AKE -ATOM 2959 HD21 ASN 4 190 4.436 32.203 10.042 0.00 0.00 4AKE -ATOM 2960 HD22 ASN 4 190 3.372 30.829 9.756 0.00 0.00 4AKE -ATOM 2961 C ASN 4 190 1.974 28.619 13.571 0.00 0.00 4AKE -ATOM 2962 O ASN 4 190 1.207 28.238 12.692 0.00 0.00 4AKE -ATOM 2963 N THR 4 191 2.047 27.980 14.753 0.00 0.00 4AKE -ATOM 2964 HN THR 4 191 2.664 28.316 15.461 0.00 0.00 4AKE -ATOM 2965 CA THR 4 191 1.127 26.918 15.125 0.00 0.00 4AKE -ATOM 2966 HA THR 4 191 0.127 27.286 14.937 0.00 0.00 4AKE -ATOM 2967 CB THR 4 191 1.324 25.611 14.352 0.00 0.00 4AKE -ATOM 2968 HB THR 4 191 1.561 25.867 13.292 0.00 0.00 4AKE -ATOM 2969 OG1 THR 4 191 0.127 24.849 14.354 0.00 0.00 4AKE -ATOM 2970 HG1 THR 4 191 -0.499 25.379 13.826 0.00 0.00 4AKE -ATOM 2971 CG2 THR 4 191 2.470 24.736 14.894 0.00 0.00 4AKE -ATOM 2972 HG21 THR 4 191 2.206 24.285 15.873 0.00 0.00 4AKE -ATOM 2973 HG22 THR 4 191 3.392 25.339 15.015 0.00 0.00 4AKE -ATOM 2974 HG23 THR 4 191 2.683 23.906 14.190 0.00 0.00 4AKE -ATOM 2975 C THR 4 191 1.232 26.672 16.614 0.00 0.00 4AKE -ATOM 2976 O THR 4 191 2.092 27.223 17.294 0.00 0.00 4AKE -ATOM 2977 N LYS 4 192 0.355 25.830 17.184 0.00 0.00 4AKE -ATOM 2978 HN LYS 4 192 -0.396 25.455 16.635 0.00 0.00 4AKE -ATOM 2979 CA LYS 4 192 0.450 25.396 18.558 0.00 0.00 4AKE -ATOM 2980 HA LYS 4 192 1.297 25.872 19.033 0.00 0.00 4AKE -ATOM 2981 CB LYS 4 192 -0.832 25.790 19.317 0.00 0.00 4AKE -ATOM 2982 HB1 LYS 4 192 -1.663 25.088 19.084 0.00 0.00 4AKE -ATOM 2983 HB2 LYS 4 192 -1.142 26.774 18.892 0.00 0.00 4AKE -ATOM 2984 CG LYS 4 192 -0.655 25.963 20.831 0.00 0.00 4AKE -ATOM 2985 HG1 LYS 4 192 0.392 26.286 21.038 0.00 0.00 4AKE -ATOM 2986 HG2 LYS 4 192 -0.823 24.989 21.344 0.00 0.00 4AKE -ATOM 2987 CD LYS 4 192 -1.622 27.046 21.330 0.00 0.00 4AKE -ATOM 2988 HD1 LYS 4 192 -2.662 26.710 21.107 0.00 0.00 4AKE -ATOM 2989 HD2 LYS 4 192 -1.423 27.954 20.709 0.00 0.00 4AKE -ATOM 2990 CE LYS 4 192 -1.476 27.396 22.806 0.00 0.00 4AKE -ATOM 2991 HE1 LYS 4 192 -0.425 27.681 23.039 0.00 0.00 4AKE -ATOM 2992 HE2 LYS 4 192 -1.777 26.542 23.451 0.00 0.00 4AKE -ATOM 2993 NZ LYS 4 192 -2.351 28.551 23.102 0.00 0.00 4AKE -ATOM 2994 HZ1 LYS 4 192 -3.335 28.298 22.867 0.00 0.00 4AKE -ATOM 2995 HZ2 LYS 4 192 -2.062 29.354 22.505 0.00 0.00 4AKE -ATOM 2996 HZ3 LYS 4 192 -2.285 28.816 24.104 0.00 0.00 4AKE -ATOM 2997 C LYS 4 192 0.682 23.900 18.612 0.00 0.00 4AKE -ATOM 2998 O LYS 4 192 -0.128 23.102 18.150 0.00 0.00 4AKE -ATOM 2999 N TYR 4 193 1.823 23.466 19.171 0.00 0.00 4AKE -ATOM 3000 HN TYR 4 193 2.484 24.089 19.572 0.00 0.00 4AKE -ATOM 3001 CA TYR 4 193 2.171 22.061 19.220 0.00 0.00 4AKE -ATOM 3002 HA TYR 4 193 1.633 21.524 18.449 0.00 0.00 4AKE -ATOM 3003 CB TYR 4 193 3.696 21.899 18.987 0.00 0.00 4AKE -ATOM 3004 HB1 TYR 4 193 4.287 22.141 19.896 0.00 0.00 4AKE -ATOM 3005 HB2 TYR 4 193 4.013 22.589 18.178 0.00 0.00 4AKE -ATOM 3006 CG TYR 4 193 4.038 20.514 18.526 0.00 0.00 4AKE -ATOM 3007 CD1 TYR 4 193 4.312 19.485 19.442 0.00 0.00 4AKE -ATOM 3008 HD1 TYR 4 193 4.290 19.685 20.502 0.00 0.00 4AKE -ATOM 3009 CE1 TYR 4 193 4.614 18.194 18.984 0.00 0.00 4AKE -ATOM 3010 HE1 TYR 4 193 4.824 17.404 19.690 0.00 0.00 4AKE -ATOM 3011 CZ TYR 4 193 4.647 17.933 17.609 0.00 0.00 4AKE -ATOM 3012 OH TYR 4 193 4.943 16.659 17.103 0.00 0.00 4AKE -ATOM 3013 HH TYR 4 193 5.143 16.077 17.882 0.00 0.00 4AKE -ATOM 3014 CD2 TYR 4 193 4.078 20.237 17.152 0.00 0.00 4AKE -ATOM 3015 HD2 TYR 4 193 3.878 21.027 16.444 0.00 0.00 4AKE -ATOM 3016 CE2 TYR 4 193 4.377 18.948 16.698 0.00 0.00 4AKE -ATOM 3017 HE2 TYR 4 193 4.402 18.715 15.648 0.00 0.00 4AKE -ATOM 3018 C TYR 4 193 1.769 21.476 20.563 0.00 0.00 4AKE -ATOM 3019 O TYR 4 193 2.018 22.067 21.613 0.00 0.00 4AKE -ATOM 3020 N ALA 4 194 1.133 20.295 20.568 0.00 0.00 4AKE -ATOM 3021 HN ALA 4 194 0.863 19.842 19.712 0.00 0.00 4AKE -ATOM 3022 CA ALA 4 194 0.919 19.568 21.793 0.00 0.00 4AKE -ATOM 3023 HA ALA 4 194 1.710 19.813 22.492 0.00 0.00 4AKE -ATOM 3024 CB ALA 4 194 -0.440 19.899 22.436 0.00 0.00 4AKE -ATOM 3025 HB1 ALA 4 194 -1.269 19.619 21.755 0.00 0.00 4AKE -ATOM 3026 HB2 ALA 4 194 -0.503 20.989 22.636 0.00 0.00 4AKE -ATOM 3027 HB3 ALA 4 194 -0.570 19.356 23.396 0.00 0.00 4AKE -ATOM 3028 C ALA 4 194 1.035 18.082 21.541 0.00 0.00 4AKE -ATOM 3029 O ALA 4 194 0.714 17.565 20.476 0.00 0.00 4AKE -ATOM 3030 N LYS 4 195 1.525 17.362 22.553 0.00 0.00 4AKE -ATOM 3031 HN LYS 4 195 1.748 17.783 23.423 0.00 0.00 4AKE -ATOM 3032 CA LYS 4 195 1.741 15.943 22.502 0.00 0.00 4AKE -ATOM 3033 HA LYS 4 195 1.490 15.537 21.533 0.00 0.00 4AKE -ATOM 3034 CB LYS 4 195 3.222 15.694 22.832 0.00 0.00 4AKE -ATOM 3035 HB1 LYS 4 195 3.439 16.112 23.840 0.00 0.00 4AKE -ATOM 3036 HB2 LYS 4 195 3.840 16.254 22.091 0.00 0.00 4AKE -ATOM 3037 CG LYS 4 195 3.684 14.242 22.795 0.00 0.00 4AKE -ATOM 3038 HG1 LYS 4 195 3.641 13.852 21.749 0.00 0.00 4AKE -ATOM 3039 HG2 LYS 4 195 3.025 13.591 23.415 0.00 0.00 4AKE -ATOM 3040 CD LYS 4 195 5.128 14.162 23.309 0.00 0.00 4AKE -ATOM 3041 HD1 LYS 4 195 5.140 14.529 24.359 0.00 0.00 4AKE -ATOM 3042 HD2 LYS 4 195 5.767 14.820 22.678 0.00 0.00 4AKE -ATOM 3043 CE LYS 4 195 5.625 12.732 23.237 0.00 0.00 4AKE -ATOM 3044 HE1 LYS 4 195 5.689 12.368 22.187 0.00 0.00 4AKE -ATOM 3045 HE2 LYS 4 195 4.898 12.115 23.809 0.00 0.00 4AKE -ATOM 3046 NZ LYS 4 195 6.935 12.535 23.869 0.00 0.00 4AKE -ATOM 3047 HZ1 LYS 4 195 6.874 12.793 24.870 0.00 0.00 4AKE -ATOM 3048 HZ2 LYS 4 195 7.642 13.094 23.356 0.00 0.00 4AKE -ATOM 3049 HZ3 LYS 4 195 7.120 11.505 23.783 0.00 0.00 4AKE -ATOM 3050 C LYS 4 195 0.843 15.305 23.536 0.00 0.00 4AKE -ATOM 3051 O LYS 4 195 0.766 15.774 24.671 0.00 0.00 4AKE -ATOM 3052 N VAL 4 196 0.120 14.240 23.160 0.00 0.00 4AKE -ATOM 3053 HN VAL 4 196 0.203 13.870 22.227 0.00 0.00 4AKE -ATOM 3054 CA VAL 4 196 -0.736 13.505 24.067 0.00 0.00 4AKE -ATOM 3055 HA VAL 4 196 -0.730 13.982 25.036 0.00 0.00 4AKE -ATOM 3056 CB VAL 4 196 -2.201 13.421 23.621 0.00 0.00 4AKE -ATOM 3057 HB VAL 4 196 -2.798 12.950 24.439 0.00 0.00 4AKE -ATOM 3058 CG1 VAL 4 196 -2.732 14.849 23.393 0.00 0.00 4AKE -ATOM 3059 HG11 VAL 4 196 -2.232 15.311 22.514 0.00 0.00 4AKE -ATOM 3060 HG12 VAL 4 196 -2.543 15.486 24.282 0.00 0.00 4AKE -ATOM 3061 HG13 VAL 4 196 -3.824 14.821 23.197 0.00 0.00 4AKE -ATOM 3062 CG2 VAL 4 196 -2.390 12.579 22.344 0.00 0.00 4AKE -ATOM 3063 HG21 VAL 4 196 -2.072 11.526 22.502 0.00 0.00 4AKE -ATOM 3064 HG22 VAL 4 196 -1.806 13.006 21.503 0.00 0.00 4AKE -ATOM 3065 HG23 VAL 4 196 -3.460 12.572 22.051 0.00 0.00 4AKE -ATOM 3066 C VAL 4 196 -0.162 12.123 24.271 0.00 0.00 4AKE -ATOM 3067 O VAL 4 196 0.458 11.541 23.381 0.00 0.00 4AKE -ATOM 3068 N ASP 4 197 -0.381 11.552 25.468 0.00 0.00 4AKE -ATOM 3069 HN ASP 4 197 -0.863 12.029 26.191 0.00 0.00 4AKE -ATOM 3070 CA ASP 4 197 -0.123 10.158 25.736 0.00 0.00 4AKE -ATOM 3071 HA ASP 4 197 0.811 9.860 25.273 0.00 0.00 4AKE -ATOM 3072 CB ASP 4 197 -0.030 9.952 27.270 0.00 0.00 4AKE -ATOM 3073 HB1 ASP 4 197 -0.969 10.282 27.757 0.00 0.00 4AKE -ATOM 3074 HB2 ASP 4 197 0.813 10.552 27.669 0.00 0.00 4AKE -ATOM 3075 CG ASP 4 197 0.208 8.514 27.694 0.00 0.00 4AKE -ATOM 3076 OD1 ASP 4 197 0.223 7.599 26.830 0.00 0.00 4AKE -ATOM 3077 OD2 ASP 4 197 0.325 8.318 28.925 0.00 0.00 4AKE -ATOM 3078 C ASP 4 197 -1.251 9.358 25.094 0.00 0.00 4AKE -ATOM 3079 O ASP 4 197 -2.420 9.448 25.471 0.00 0.00 4AKE -ATOM 3080 N GLY 4 198 -0.918 8.573 24.058 0.00 0.00 4AKE -ATOM 3081 HN GLY 4 198 0.048 8.504 23.775 0.00 0.00 4AKE -ATOM 3082 CA GLY 4 198 -1.889 7.775 23.343 0.00 0.00 4AKE -ATOM 3083 HA1 GLY 4 198 -1.532 7.681 22.330 0.00 0.00 4AKE -ATOM 3084 HA2 GLY 4 198 -2.865 8.237 23.404 0.00 0.00 4AKE -ATOM 3085 C GLY 4 198 -2.007 6.389 23.903 0.00 0.00 4AKE -ATOM 3086 O GLY 4 198 -2.659 5.538 23.298 0.00 0.00 4AKE -ATOM 3087 N THR 4 199 -1.367 6.101 25.058 0.00 0.00 4AKE -ATOM 3088 HN THR 4 199 -0.798 6.798 25.527 0.00 0.00 4AKE -ATOM 3089 CA THR 4 199 -1.472 4.816 25.746 0.00 0.00 4AKE -ATOM 3090 HA THR 4 199 -1.641 4.057 25.004 0.00 0.00 4AKE -ATOM 3091 CB THR 4 199 -0.236 4.361 26.518 0.00 0.00 4AKE -ATOM 3092 HB THR 4 199 -0.392 3.306 26.853 0.00 0.00 4AKE -ATOM 3093 OG1 THR 4 199 0.065 5.114 27.679 0.00 0.00 4AKE -ATOM 3094 HG1 THR 4 199 0.214 6.061 27.418 0.00 0.00 4AKE -ATOM 3095 CG2 THR 4 199 0.979 4.407 25.593 0.00 0.00 4AKE -ATOM 3096 HG21 THR 4 199 1.205 5.456 25.297 0.00 0.00 4AKE -ATOM 3097 HG22 THR 4 199 0.792 3.808 24.680 0.00 0.00 4AKE -ATOM 3098 HG23 THR 4 199 1.870 4.002 26.119 0.00 0.00 4AKE -ATOM 3099 C THR 4 199 -2.660 4.755 26.664 0.00 0.00 4AKE -ATOM 3100 O THR 4 199 -3.188 3.670 26.910 0.00 0.00 4AKE -ATOM 3101 N LYS 4 200 -3.124 5.924 27.142 0.00 0.00 4AKE -ATOM 3102 HN LYS 4 200 -2.619 6.762 26.942 0.00 0.00 4AKE -ATOM 3103 CA LYS 4 200 -4.283 6.077 27.992 0.00 0.00 4AKE -ATOM 3104 HA LYS 4 200 -4.053 5.579 28.921 0.00 0.00 4AKE -ATOM 3105 CB LYS 4 200 -4.538 7.576 28.255 0.00 0.00 4AKE -ATOM 3106 HB1 LYS 4 200 -5.535 7.722 28.732 0.00 0.00 4AKE -ATOM 3107 HB2 LYS 4 200 -4.552 8.118 27.285 0.00 0.00 4AKE -ATOM 3108 CG LYS 4 200 -3.521 8.254 29.171 0.00 0.00 4AKE -ATOM 3109 HG1 LYS 4 200 -2.513 8.275 28.699 0.00 0.00 4AKE -ATOM 3110 HG2 LYS 4 200 -3.444 7.688 30.128 0.00 0.00 4AKE -ATOM 3111 CD LYS 4 200 -4.022 9.668 29.462 0.00 0.00 4AKE -ATOM 3112 HD1 LYS 4 200 -5.008 9.558 29.973 0.00 0.00 4AKE -ATOM 3113 HD2 LYS 4 200 -4.194 10.196 28.493 0.00 0.00 4AKE -ATOM 3114 CE LYS 4 200 -3.098 10.493 30.338 0.00 0.00 4AKE -ATOM 3115 HE1 LYS 4 200 -2.159 10.746 29.799 0.00 0.00 4AKE -ATOM 3116 HE2 LYS 4 200 -2.860 9.964 31.287 0.00 0.00 4AKE -ATOM 3117 NZ LYS 4 200 -3.822 11.725 30.659 0.00 0.00 4AKE -ATOM 3118 HZ1 LYS 4 200 -4.680 11.499 31.196 0.00 0.00 4AKE -ATOM 3119 HZ2 LYS 4 200 -4.152 12.154 29.738 0.00 0.00 4AKE -ATOM 3120 HZ3 LYS 4 200 -3.240 12.432 31.126 0.00 0.00 4AKE -ATOM 3121 C LYS 4 200 -5.587 5.506 27.421 0.00 0.00 4AKE -ATOM 3122 O LYS 4 200 -5.705 5.239 26.219 0.00 0.00 4AKE -ATOM 3123 N PRO 4 201 -6.627 5.338 28.235 0.00 0.00 4AKE -ATOM 3124 CD PRO 4 201 -6.527 5.166 29.692 0.00 0.00 4AKE -ATOM 3125 HD1 PRO 4 201 -6.555 6.164 30.189 0.00 0.00 4AKE -ATOM 3126 HD2 PRO 4 201 -5.605 4.622 29.994 0.00 0.00 4AKE -ATOM 3127 CA PRO 4 201 -7.944 4.986 27.731 0.00 0.00 4AKE -ATOM 3128 HA PRO 4 201 -7.848 4.062 27.181 0.00 0.00 4AKE -ATOM 3129 CB PRO 4 201 -8.783 4.854 29.015 0.00 0.00 4AKE -ATOM 3130 HB1 PRO 4 201 -9.642 4.166 28.901 0.00 0.00 4AKE -ATOM 3131 HB2 PRO 4 201 -9.140 5.854 29.355 0.00 0.00 4AKE -ATOM 3132 CG PRO 4 201 -7.773 4.363 30.055 0.00 0.00 4AKE -ATOM 3133 HG1 PRO 4 201 -8.093 4.565 31.101 0.00 0.00 4AKE -ATOM 3134 HG2 PRO 4 201 -7.569 3.279 29.923 0.00 0.00 4AKE -ATOM 3135 C PRO 4 201 -8.517 6.041 26.797 0.00 0.00 4AKE -ATOM 3136 O PRO 4 201 -8.275 7.230 26.977 0.00 0.00 4AKE -ATOM 3137 N VAL 4 202 -9.314 5.632 25.793 0.00 0.00 4AKE -ATOM 3138 HN VAL 4 202 -9.448 4.657 25.667 0.00 0.00 4AKE -ATOM 3139 CA VAL 4 202 -9.887 6.484 24.750 0.00 0.00 4AKE -ATOM 3140 HA VAL 4 202 -9.072 6.866 24.149 0.00 0.00 4AKE -ATOM 3141 CB VAL 4 202 -10.785 5.612 23.867 0.00 0.00 4AKE -ATOM 3142 HB VAL 4 202 -11.499 5.048 24.510 0.00 0.00 4AKE -ATOM 3143 CG1 VAL 4 202 -11.593 6.436 22.849 0.00 0.00 4AKE -ATOM 3144 HG11 VAL 4 202 -10.915 7.074 22.244 0.00 0.00 4AKE -ATOM 3145 HG12 VAL 4 202 -12.342 7.086 23.345 0.00 0.00 4AKE -ATOM 3146 HG13 VAL 4 202 -12.133 5.758 22.152 0.00 0.00 4AKE -ATOM 3147 CG2 VAL 4 202 -9.899 4.599 23.109 0.00 0.00 4AKE -ATOM 3148 HG21 VAL 4 202 -9.328 3.940 23.794 0.00 0.00 4AKE -ATOM 3149 HG22 VAL 4 202 -9.177 5.140 22.459 0.00 0.00 4AKE -ATOM 3150 HG23 VAL 4 202 -10.530 3.959 22.455 0.00 0.00 4AKE -ATOM 3151 C VAL 4 202 -10.625 7.718 25.287 0.00 0.00 4AKE -ATOM 3152 O VAL 4 202 -10.499 8.838 24.796 0.00 0.00 4AKE -ATOM 3153 N ALA 4 203 -11.390 7.556 26.383 0.00 0.00 4AKE -ATOM 3154 HN ALA 4 203 -11.460 6.658 26.799 0.00 0.00 4AKE -ATOM 3155 CA ALA 4 203 -12.064 8.652 27.050 0.00 0.00 4AKE -ATOM 3156 HA ALA 4 203 -12.583 9.231 26.298 0.00 0.00 4AKE -ATOM 3157 CB ALA 4 203 -13.094 8.076 28.038 0.00 0.00 4AKE -ATOM 3158 HB1 ALA 4 203 -12.586 7.495 28.838 0.00 0.00 4AKE -ATOM 3159 HB2 ALA 4 203 -13.799 7.404 27.505 0.00 0.00 4AKE -ATOM 3160 HB3 ALA 4 203 -13.677 8.894 28.512 0.00 0.00 4AKE -ATOM 3161 C ALA 4 203 -11.130 9.628 27.776 0.00 0.00 4AKE -ATOM 3162 O ALA 4 203 -11.419 10.819 27.883 0.00 0.00 4AKE -ATOM 3163 N GLU 4 204 -9.969 9.161 28.262 0.00 0.00 4AKE -ATOM 3164 HN GLU 4 204 -9.692 8.212 28.131 0.00 0.00 4AKE -ATOM 3165 CA GLU 4 204 -8.961 10.002 28.876 0.00 0.00 4AKE -ATOM 3166 HA GLU 4 204 -9.444 10.737 29.504 0.00 0.00 4AKE -ATOM 3167 CB GLU 4 204 -8.014 9.173 29.755 0.00 0.00 4AKE -ATOM 3168 HB1 GLU 4 204 -7.055 9.722 29.888 0.00 0.00 4AKE -ATOM 3169 HB2 GLU 4 204 -7.777 8.204 29.263 0.00 0.00 4AKE -ATOM 3170 CG GLU 4 204 -8.577 8.917 31.167 0.00 0.00 4AKE -ATOM 3171 HG1 GLU 4 204 -9.485 8.282 31.139 0.00 0.00 4AKE -ATOM 3172 HG2 GLU 4 204 -8.817 9.875 31.670 0.00 0.00 4AKE -ATOM 3173 CD GLU 4 204 -7.521 8.230 32.017 0.00 0.00 4AKE -ATOM 3174 OE1 GLU 4 204 -6.437 8.853 32.190 0.00 0.00 4AKE -ATOM 3175 OE2 GLU 4 204 -7.788 7.096 32.479 0.00 0.00 4AKE -ATOM 3176 C GLU 4 204 -8.165 10.781 27.842 0.00 0.00 4AKE -ATOM 3177 O GLU 4 204 -7.955 11.980 27.999 0.00 0.00 4AKE -ATOM 3178 N VAL 4 205 -7.767 10.144 26.717 0.00 0.00 4AKE -ATOM 3179 HN VAL 4 205 -7.874 9.150 26.646 0.00 0.00 4AKE -ATOM 3180 CA VAL 4 205 -7.171 10.839 25.574 0.00 0.00 4AKE -ATOM 3181 HA VAL 4 205 -6.290 11.353 25.934 0.00 0.00 4AKE -ATOM 3182 CB VAL 4 205 -6.761 9.906 24.434 0.00 0.00 4AKE -ATOM 3183 HB VAL 4 205 -7.663 9.428 23.986 0.00 0.00 4AKE -ATOM 3184 CG1 VAL 4 205 -5.998 10.702 23.351 0.00 0.00 4AKE -ATOM 3185 HG11 VAL 4 205 -5.106 11.190 23.803 0.00 0.00 4AKE -ATOM 3186 HG12 VAL 4 205 -6.630 11.487 22.889 0.00 0.00 4AKE -ATOM 3187 HG13 VAL 4 205 -5.647 10.017 22.553 0.00 0.00 4AKE -ATOM 3188 CG2 VAL 4 205 -5.835 8.803 24.971 0.00 0.00 4AKE -ATOM 3189 HG21 VAL 4 205 -6.337 8.168 25.727 0.00 0.00 4AKE -ATOM 3190 HG22 VAL 4 205 -4.932 9.257 25.435 0.00 0.00 4AKE -ATOM 3191 HG23 VAL 4 205 -5.497 8.142 24.146 0.00 0.00 4AKE -ATOM 3192 C VAL 4 205 -8.115 11.901 25.023 0.00 0.00 4AKE -ATOM 3193 O VAL 4 205 -7.718 13.037 24.753 0.00 0.00 4AKE -ATOM 3194 N ARG 4 206 -9.425 11.588 24.911 0.00 0.00 4AKE -ATOM 3195 HN ARG 4 206 -9.709 10.635 25.061 0.00 0.00 4AKE -ATOM 3196 CA ARG 4 206 -10.474 12.567 24.655 0.00 0.00 4AKE -ATOM 3197 HA ARG 4 206 -10.302 12.975 23.669 0.00 0.00 4AKE -ATOM 3198 CB ARG 4 206 -11.884 11.912 24.694 0.00 0.00 4AKE -ATOM 3199 HB1 ARG 4 206 -12.051 11.499 25.709 0.00 0.00 4AKE -ATOM 3200 HB2 ARG 4 206 -11.905 11.055 23.987 0.00 0.00 4AKE -ATOM 3201 CG ARG 4 206 -13.033 12.891 24.373 0.00 0.00 4AKE -ATOM 3202 HG1 ARG 4 206 -12.976 13.168 23.300 0.00 0.00 4AKE -ATOM 3203 HG2 ARG 4 206 -12.886 13.831 24.954 0.00 0.00 4AKE -ATOM 3204 CD ARG 4 206 -14.438 12.370 24.688 0.00 0.00 4AKE -ATOM 3205 HD1 ARG 4 206 -14.470 11.920 25.706 0.00 0.00 4AKE -ATOM 3206 HD2 ARG 4 206 -14.749 11.619 23.925 0.00 0.00 4AKE -ATOM 3207 NE ARG 4 206 -15.337 13.569 24.668 0.00 0.00 4AKE -ATOM 3208 HE ARG 4 206 -14.939 14.502 24.810 0.00 0.00 4AKE -ATOM 3209 CZ ARG 4 206 -16.644 13.549 24.397 0.00 0.00 4AKE -ATOM 3210 NH1 ARG 4 206 -17.335 12.418 24.301 0.00 0.00 4AKE -ATOM 3211 HH11 ARG 4 206 -16.864 11.566 24.446 0.00 0.00 4AKE -ATOM 3212 HH12 ARG 4 206 -18.281 12.458 24.001 0.00 0.00 4AKE -ATOM 3213 NH2 ARG 4 206 -17.268 14.704 24.222 0.00 0.00 4AKE -ATOM 3214 HH21 ARG 4 206 -18.167 14.711 23.802 0.00 0.00 4AKE -ATOM 3215 HH22 ARG 4 206 -16.711 15.526 24.344 0.00 0.00 4AKE -ATOM 3216 C ARG 4 206 -10.429 13.759 25.611 0.00 0.00 4AKE -ATOM 3217 O ARG 4 206 -10.400 14.905 25.175 0.00 0.00 4AKE -ATOM 3218 N ALA 4 207 -10.382 13.521 26.933 0.00 0.00 4AKE -ATOM 3219 HN ALA 4 207 -10.398 12.578 27.270 0.00 0.00 4AKE -ATOM 3220 CA ALA 4 207 -10.303 14.556 27.946 0.00 0.00 4AKE -ATOM 3221 HA ALA 4 207 -11.145 15.219 27.795 0.00 0.00 4AKE -ATOM 3222 CB ALA 4 207 -10.406 13.905 29.338 0.00 0.00 4AKE -ATOM 3223 HB1 ALA 4 207 -9.529 13.249 29.528 0.00 0.00 4AKE -ATOM 3224 HB2 ALA 4 207 -11.322 13.277 29.392 0.00 0.00 4AKE -ATOM 3225 HB3 ALA 4 207 -10.460 14.678 30.131 0.00 0.00 4AKE -ATOM 3226 C ALA 4 207 -9.048 15.434 27.898 0.00 0.00 4AKE -ATOM 3227 O ALA 4 207 -9.112 16.636 28.151 0.00 0.00 4AKE -ATOM 3228 N ASP 4 208 -7.866 14.868 27.583 0.00 0.00 4AKE -ATOM 3229 HN ASP 4 208 -7.786 13.871 27.487 0.00 0.00 4AKE -ATOM 3230 CA ASP 4 208 -6.654 15.647 27.382 0.00 0.00 4AKE -ATOM 3231 HA ASP 4 208 -6.547 16.343 28.198 0.00 0.00 4AKE -ATOM 3232 CB ASP 4 208 -5.401 14.761 27.324 0.00 0.00 4AKE -ATOM 3233 HB1 ASP 4 208 -4.494 15.371 27.122 0.00 0.00 4AKE -ATOM 3234 HB2 ASP 4 208 -5.496 14.000 26.518 0.00 0.00 4AKE -ATOM 3235 CG ASP 4 208 -5.184 14.059 28.638 0.00 0.00 4AKE -ATOM 3236 OD1 ASP 4 208 -5.491 14.604 29.739 0.00 0.00 4AKE -ATOM 3237 OD2 ASP 4 208 -4.629 12.938 28.566 0.00 0.00 4AKE -ATOM 3238 C ASP 4 208 -6.709 16.484 26.117 0.00 0.00 4AKE -ATOM 3239 O ASP 4 208 -6.301 17.644 26.108 0.00 0.00 4AKE -ATOM 3240 N LEU 4 209 -7.256 15.935 25.021 0.00 0.00 4AKE -ATOM 3241 HN LEU 4 209 -7.535 14.970 25.030 0.00 0.00 4AKE -ATOM 3242 CA LEU 4 209 -7.516 16.679 23.805 0.00 0.00 4AKE -ATOM 3243 HA LEU 4 209 -6.593 17.142 23.486 0.00 0.00 4AKE -ATOM 3244 CB LEU 4 209 -8.068 15.746 22.715 0.00 0.00 4AKE -ATOM 3245 HB1 LEU 4 209 -8.516 16.347 21.891 0.00 0.00 4AKE -ATOM 3246 HB2 LEU 4 209 -8.877 15.120 23.154 0.00 0.00 4AKE -ATOM 3247 CG LEU 4 209 -7.010 14.830 22.090 0.00 0.00 4AKE -ATOM 3248 HG LEU 4 209 -6.520 14.221 22.887 0.00 0.00 4AKE -ATOM 3249 CD1 LEU 4 209 -7.712 13.888 21.118 0.00 0.00 4AKE -ATOM 3250 HD11 LEU 4 209 -8.231 14.467 20.325 0.00 0.00 4AKE -ATOM 3251 HD12 LEU 4 209 -8.458 13.281 21.670 0.00 0.00 4AKE -ATOM 3252 HD13 LEU 4 209 -6.976 13.208 20.645 0.00 0.00 4AKE -ATOM 3253 CD2 LEU 4 209 -5.942 15.646 21.361 0.00 0.00 4AKE -ATOM 3254 HD21 LEU 4 209 -5.284 16.179 22.080 0.00 0.00 4AKE -ATOM 3255 HD22 LEU 4 209 -6.451 16.401 20.727 0.00 0.00 4AKE -ATOM 3256 HD23 LEU 4 209 -5.306 15.000 20.722 0.00 0.00 4AKE -ATOM 3257 C LEU 4 209 -8.492 17.826 23.992 0.00 0.00 4AKE -ATOM 3258 O LEU 4 209 -8.234 18.939 23.555 0.00 0.00 4AKE -ATOM 3259 N GLU 4 210 -9.620 17.574 24.690 0.00 0.00 4AKE -ATOM 3260 HN GLU 4 210 -9.834 16.635 24.967 0.00 0.00 4AKE -ATOM 3261 CA GLU 4 210 -10.594 18.585 25.069 0.00 0.00 4AKE -ATOM 3262 HA GLU 4 210 -10.983 18.989 24.145 0.00 0.00 4AKE -ATOM 3263 CB GLU 4 210 -11.783 17.915 25.839 0.00 0.00 4AKE -ATOM 3264 HB1 GLU 4 210 -11.790 18.219 26.906 0.00 0.00 4AKE -ATOM 3265 HB2 GLU 4 210 -11.662 16.813 25.805 0.00 0.00 4AKE -ATOM 3266 CG GLU 4 210 -13.136 18.265 25.169 0.00 0.00 4AKE -ATOM 3267 HG1 GLU 4 210 -13.025 18.199 24.073 0.00 0.00 4AKE -ATOM 3268 HG2 GLU 4 210 -13.324 19.330 25.418 0.00 0.00 4AKE -ATOM 3269 CD GLU 4 210 -14.398 17.458 25.500 0.00 0.00 4AKE -ATOM 3270 OE1 GLU 4 210 -14.497 16.225 25.249 0.00 0.00 4AKE -ATOM 3271 OE2 GLU 4 210 -15.374 18.166 25.862 0.00 0.00 4AKE -ATOM 3272 C GLU 4 210 -9.962 19.784 25.794 0.00 0.00 4AKE -ATOM 3273 O GLU 4 210 -10.169 20.939 25.432 0.00 0.00 4AKE -ATOM 3274 N LYS 4 211 -9.068 19.525 26.772 0.00 0.00 4AKE -ATOM 3275 HN LYS 4 211 -8.911 18.572 27.026 0.00 0.00 4AKE -ATOM 3276 CA LYS 4 211 -8.263 20.534 27.453 0.00 0.00 4AKE -ATOM 3277 HA LYS 4 211 -8.936 21.228 27.939 0.00 0.00 4AKE -ATOM 3278 CB LYS 4 211 -7.361 19.848 28.508 0.00 0.00 4AKE -ATOM 3279 HB1 LYS 4 211 -6.533 20.521 28.826 0.00 0.00 4AKE -ATOM 3280 HB2 LYS 4 211 -6.895 18.960 28.027 0.00 0.00 4AKE -ATOM 3281 CG LYS 4 211 -8.128 19.406 29.756 0.00 0.00 4AKE -ATOM 3282 HG1 LYS 4 211 -9.078 18.925 29.424 0.00 0.00 4AKE -ATOM 3283 HG2 LYS 4 211 -8.394 20.301 30.361 0.00 0.00 4AKE -ATOM 3284 CD LYS 4 211 -7.315 18.393 30.572 0.00 0.00 4AKE -ATOM 3285 HD1 LYS 4 211 -6.423 18.893 31.010 0.00 0.00 4AKE -ATOM 3286 HD2 LYS 4 211 -6.950 17.630 29.844 0.00 0.00 4AKE -ATOM 3287 CE LYS 4 211 -8.151 17.703 31.644 0.00 0.00 4AKE -ATOM 3288 HE1 LYS 4 211 -9.167 17.475 31.249 0.00 0.00 4AKE -ATOM 3289 HE2 LYS 4 211 -8.252 18.353 32.542 0.00 0.00 4AKE -ATOM 3290 NZ LYS 4 211 -7.505 16.428 32.020 0.00 0.00 4AKE -ATOM 3291 HZ1 LYS 4 211 -6.563 16.608 32.416 0.00 0.00 4AKE -ATOM 3292 HZ2 LYS 4 211 -7.376 15.838 31.164 0.00 0.00 4AKE -ATOM 3293 HZ3 LYS 4 211 -8.090 15.915 32.708 0.00 0.00 4AKE -ATOM 3294 C LYS 4 211 -7.337 21.397 26.587 0.00 0.00 4AKE -ATOM 3295 O LYS 4 211 -7.040 22.531 26.927 0.00 0.00 4AKE -ATOM 3296 N ILE 4 212 -6.817 20.855 25.470 0.00 0.00 4AKE -ATOM 3297 HN ILE 4 212 -7.067 19.928 25.201 0.00 0.00 4AKE -ATOM 3298 CA ILE 4 212 -5.863 21.557 24.621 0.00 0.00 4AKE -ATOM 3299 HA ILE 4 212 -5.241 22.190 25.237 0.00 0.00 4AKE -ATOM 3300 CB ILE 4 212 -4.947 20.529 23.941 0.00 0.00 4AKE -ATOM 3301 HB ILE 4 212 -5.589 19.723 23.511 0.00 0.00 4AKE -ATOM 3302 CG2 ILE 4 212 -4.112 21.156 22.802 0.00 0.00 4AKE -ATOM 3303 HG21 ILE 4 212 -3.561 22.045 23.172 0.00 0.00 4AKE -ATOM 3304 HG22 ILE 4 212 -4.763 21.462 21.955 0.00 0.00 4AKE -ATOM 3305 HG23 ILE 4 212 -3.378 20.421 22.415 0.00 0.00 4AKE -ATOM 3306 CG1 ILE 4 212 -4.015 19.889 25.004 0.00 0.00 4AKE -ATOM 3307 HG11 ILE 4 212 -4.590 19.704 25.939 0.00 0.00 4AKE -ATOM 3308 HG12 ILE 4 212 -3.208 20.612 25.254 0.00 0.00 4AKE -ATOM 3309 CD ILE 4 212 -3.399 18.551 24.573 0.00 0.00 4AKE -ATOM 3310 HD1 ILE 4 212 -2.818 18.653 23.634 0.00 0.00 4AKE -ATOM 3311 HD2 ILE 4 212 -4.200 17.798 24.412 0.00 0.00 4AKE -ATOM 3312 HD3 ILE 4 212 -2.721 18.166 25.366 0.00 0.00 4AKE -ATOM 3313 C ILE 4 212 -6.568 22.501 23.640 0.00 0.00 4AKE -ATOM 3314 O ILE 4 212 -6.027 23.525 23.221 0.00 0.00 4AKE -ATOM 3315 N LEU 4 213 -7.821 22.174 23.256 0.00 0.00 4AKE -ATOM 3316 HN LEU 4 213 -8.261 21.371 23.652 0.00 0.00 4AKE -ATOM 3317 CA LEU 4 213 -8.565 22.897 22.240 0.00 0.00 4AKE -ATOM 3318 HA LEU 4 213 -7.879 23.473 21.639 0.00 0.00 4AKE -ATOM 3319 CB LEU 4 213 -9.298 21.903 21.301 0.00 0.00 4AKE -ATOM 3320 HB1 LEU 4 213 -9.802 22.471 20.489 0.00 0.00 4AKE -ATOM 3321 HB2 LEU 4 213 -10.084 21.373 21.883 0.00 0.00 4AKE -ATOM 3322 CG LEU 4 213 -8.383 20.834 20.662 0.00 0.00 4AKE -ATOM 3323 HG LEU 4 213 -7.903 20.260 21.490 0.00 0.00 4AKE -ATOM 3324 CD1 LEU 4 213 -9.217 19.842 19.837 0.00 0.00 4AKE -ATOM 3325 HD11 LEU 4 213 -9.729 20.372 19.006 0.00 0.00 4AKE -ATOM 3326 HD12 LEU 4 213 -9.989 19.372 20.483 0.00 0.00 4AKE -ATOM 3327 HD13 LEU 4 213 -8.569 19.047 19.415 0.00 0.00 4AKE -ATOM 3328 CD2 LEU 4 213 -7.262 21.437 19.802 0.00 0.00 4AKE -ATOM 3329 HD21 LEU 4 213 -6.699 22.213 20.360 0.00 0.00 4AKE -ATOM 3330 HD22 LEU 4 213 -7.675 21.893 18.879 0.00 0.00 4AKE -ATOM 3331 HD23 LEU 4 213 -6.537 20.650 19.519 0.00 0.00 4AKE -ATOM 3332 C LEU 4 213 -9.570 23.902 22.793 0.00 0.00 4AKE -ATOM 3333 O LEU 4 213 -9.487 25.098 22.459 0.00 0.00 4AKE -ATOM 3334 N GLY 4 214 -10.550 23.466 23.598 0.00 0.00 4AKE -ATOM 3335 HN GLY 4 214 -10.549 22.531 23.973 0.00 0.00 4AKE -ATOM 3336 CA GLY 4 214 -11.723 24.241 23.993 0.00 0.00 4AKE -ATOM 3337 HA1 GLY 4 214 -11.917 25.000 23.245 0.00 0.00 4AKE -ATOM 3338 HA2 GLY 4 214 -11.537 24.649 24.974 0.00 0.00 4AKE -ATOM 3339 C GLY 4 214 -12.977 23.345 24.080 0.00 0.00 4AKE -ATOM 3340 OT1 GLY 4 214 -14.109 23.822 23.833 0.00 0.00 4AKE -ATOM 3341 OT2 GLY 4 214 -12.836 22.125 24.355 0.00 0.00 4AKE diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.top b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.top deleted file mode 100644 index f7279e029bf..00000000000 --- a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.top +++ /dev/null @@ -1,50968 +0,0 @@ -*>>>>>>>>CHARMM36 All-Hydrogen Topology File for Proteins <<<<<< -*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<< -*>>>>>>>>>>>>>>>>>>>>>>>>>> May 2011 <<<<<<<<<<<<<<<<<<<<<<<<<<<< -* All comments to the CHARMM web site: www.charmm.org -* parameter set discussion forum -* -36 1 - -!references -! -!Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P. -!Mittal, J., Feig, M. and MacKerell, A.D., Jr. "Optimization of the -!additive CHARMM all-atom protein force field targeting improved -!sampling of the backbone phi, psi and sidechain chi1 and chi2 -!dihedral angles," JCTC, 8: 3257-3273, 2013, PMC3549273 - -!MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved -!treatment of the protein backbone in empirical force fields," Journal -!of the American Chemical Society, 126: 698-699, 2004 -! -!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.; -!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; -!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos, -!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III, -!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.; -!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom -!empirical potential for molecular modeling and dynamics Studies of -!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616. -! - -MASS 31 H 1.00800 ! polar H -MASS 32 HC 1.00800 ! N-ter H -MASS 33 HA 1.00800 ! nonpolar H -MASS 34 HP 1.00800 ! aromatic H -MASS 35 HB1 1.00800 ! backbone H -MASS 36 HB2 1.00800 ! aliphatic backbone H, to CT2 -MASS 37 HR1 1.00800 ! his he1, (+) his HG,HD2 -MASS 38 HR2 1.00800 ! (+) his HE1 -MASS 39 HR3 1.00800 ! neutral his HG, HD2 -MASS 40 HS 1.00800 ! thiol hydrogen -MASS 41 HE1 1.00800 ! for alkene; RHC=CR -MASS 42 HE2 1.00800 ! for alkene; H2C=CR -MASS 43 HA1 1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str) -MASS 44 HA2 1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str) -MASS 45 HA3 1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str) -MASS 46 C 12.01100 ! carbonyl C, peptide backbone -MASS 47 CA 12.01100 ! aromatic C -MASS 48 CT 12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens -MASS 49 CT1 12.01100 ! aliphatic sp3 C for CH -MASS 50 CT2 12.01100 ! aliphatic sp3 C for CH2 -MASS 51 CT2A 12.01100 ! from CT2 (asp, glu, hsp chi1/chi2 fitting) -MASS 52 CT3 12.01100 ! aliphatic sp3 C for CH3 -MASS 53 CPH1 12.01100 ! his CG and CD2 carbons -MASS 54 CPH2 12.01100 ! his CE1 carbon -MASS 55 CPT 12.01100 ! trp C between rings -MASS 56 CY 12.01100 ! TRP C in pyrrole ring -MASS 57 CP1 12.01100 ! tetrahedral C (proline CA) -MASS 58 CP2 12.01100 ! tetrahedral C (proline CB/CG) -MASS 59 CP3 12.01100 ! tetrahedral C (proline CD) -MASS 60 CC 12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2 -MASS 61 CD 12.01100 ! carbonyl C, pres aspp,glup,ct1 -MASS 62 CS 12.01100 ! thiolate carbon -MASS 63 CE1 12.01100 ! for alkene; RHC=CR -MASS 64 CE2 12.01100 ! for alkene; H2C=CR -MASS 65 CAI 12.01100 ! aromatic C next to CPT in trp -MASS 66 N 14.00700 ! proline N -MASS 67 NR1 14.00700 ! neutral his protonated ring nitrogen -MASS 68 NR2 14.00700 ! neutral his unprotonated ring nitrogen -MASS 69 NR3 14.00700 ! charged his ring nitrogen -MASS 70 NH1 14.00700 ! peptide nitrogen -MASS 71 NH2 14.00700 ! amide nitrogen -MASS 72 NH3 14.00700 ! ammonium nitrogen -MASS 73 NC2 14.00700 ! guanidinium nitrogen -MASS 74 NY 14.00700 ! TRP N in pyrrole ring -MASS 75 NP 14.00700 ! Proline ring NH2+ (N-terminal) -MASS 76 O 15.99900 ! carbonyl oxygen -MASS 77 OB 15.99900 ! carbonyl oxygen in acetic acid -MASS 78 OC 15.99900 ! carboxylate oxygen -MASS 79 OH1 15.99900 ! hydroxyl oxygen -MASS 80 OS 15.99940 ! ester oxygen -MASS 81 S 32.06000 ! sulphur -MASS 82 SM 32.06000 ! sulfur C-S-S-C type -MASS 83 SS 32.06000 ! thiolate sulfur - -DECL -CA -DECL -C -DECL -O -DECL +N -DECL +HN -DECL +CA -DEFA FIRS NTER LAST CTER -AUTO ANGLES DIHE - -RESI ALA 0.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 -ATOM HA HB1 0.09 ! | / -GROUP ! HA-CA--CB-HB2 -ATOM CB CT3 -0.27 ! | \ -ATOM HB1 HA3 0.09 ! | HB3 -ATOM HB2 HA3 0.09 ! O=C -ATOM HB3 HA3 0.09 ! | -GROUP ! -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA N HN N CA -BOND C CA C +N CA HA CB HB1 CB HB2 CB HB3 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR O C -IC -C CA *N HN 1.3551 126.4900 180.0000 115.4200 0.9996 -IC -C N CA C 1.3551 126.4900 180.0000 114.4400 1.5390 -IC N CA C +N 1.4592 114.4400 180.0000 116.8400 1.3558 -IC +N CA *C O 1.3558 116.8400 180.0000 122.5200 1.2297 -IC CA C +N +CA 1.5390 116.8400 180.0000 126.7700 1.4613 -IC N C *CA CB 1.4592 114.4400 123.2300 111.0900 1.5461 -IC N C *CA HA 1.4592 114.4400 -120.4500 106.3900 1.0840 -IC C CA CB HB1 1.5390 111.0900 177.2500 109.6000 1.1109 -IC HB1 CA *CB HB2 1.1109 109.6000 119.1300 111.0500 1.1119 -IC HB1 CA *CB HB3 1.1109 109.6000 -119.5800 111.6100 1.1114 - -RESI ARG 1.00 -GROUP -ATOM N NH1 -0.47 ! | HH11 -ATOM HN H 0.31 ! HN-N | -ATOM CA CT1 0.07 ! | HB1 HG1 HD1 HE NH1-HH12 -ATOM HA HB1 0.09 ! | | | | | //(+) -GROUP ! HA-CA--CB--CG--CD--NE--CZ -ATOM CB CT2 -0.18 ! | | | | \ -ATOM HB1 HA2 0.09 ! | HB2 HG2 HD2 NH2-HH22 -ATOM HB2 HA2 0.09 ! O=C | -GROUP ! | HH21 -ATOM CG CT2 -0.18 -ATOM HG1 HA2 0.09 -ATOM HG2 HA2 0.09 -GROUP -ATOM CD CT2 0.20 -ATOM HD1 HA2 0.09 -ATOM HD2 HA2 0.09 -ATOM NE NC2 -0.70 -ATOM HE HC 0.44 -ATOM CZ C 0.64 -ATOM NH1 NC2 -0.80 -ATOM HH11 HC 0.46 -ATOM HH12 HC 0.46 -ATOM NH2 NC2 -0.80 -ATOM HH21 HC 0.46 -ATOM HH22 HC 0.46 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB CD CG NE CD CZ NE -BOND NH2 CZ N HN N CA -BOND C CA C +N CA HA CB HB1 -BOND CB HB2 CG HG1 CG HG2 CD HD1 CD HD2 -BOND NE HE NH1 HH11 NH1 HH12 NH2 HH21 NH2 HH22 -DOUBLE O C CZ NH1 -IMPR N -C CA HN C CA +N O -IMPR CZ NH1 NH2 NE -IMPR NH1 HH11 HH12 CZ -IMPR NH2 HH21 HH22 CZ -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HE NE -DONOR HH11 NH1 -DONOR HH12 NH1 -DONOR HH21 NH2 -DONOR HH22 NH2 -ACCEPTOR O C -IC -C CA *N HN 1.3496 122.4500 180.0000 116.6700 0.9973 -IC -C N CA C 1.3496 122.4500 180.0000 109.8600 1.5227 -IC N CA C +N 1.4544 109.8600 180.0000 117.1200 1.3511 -IC +N CA *C O 1.3511 117.1200 180.0000 121.4000 1.2271 -IC CA C +N +CA 1.5227 117.1200 180.0000 124.6700 1.4565 -IC N C *CA CB 1.4544 109.8600 123.6400 112.2600 1.5552 -IC N C *CA HA 1.4544 109.8600 -117.9300 106.6100 1.0836 -IC N CA CB CG 1.4544 110.7000 180.0000 115.9500 1.5475 -IC CG CA *CB HB1 1.5475 115.9500 120.0500 106.4000 1.1163 -IC CG CA *CB HB2 1.5475 115.9500 -125.8100 109.5500 1.1124 -IC CA CB CG CD 1.5552 115.9500 180.0000 114.0100 1.5384 -IC CD CB *CG HG1 1.5384 114.0100 125.2000 108.5500 1.1121 -IC CD CB *CG HG2 1.5384 114.0100 -120.3000 108.9600 1.1143 -IC CB CG CD NE 1.5475 114.0100 180.0000 107.0900 1.5034 -IC NE CG *CD HD1 1.5034 107.0900 120.6900 109.4100 1.1143 -IC NE CG *CD HD2 1.5034 107.0900 -119.0400 111.5200 1.1150 -IC CG CD NE CZ 1.5384 107.0900 180.0000 123.0500 1.3401 -IC CZ CD *NE HE 1.3401 123.0500 180.0000 113.1400 1.0065 -IC CD NE CZ NH1 1.5034 123.0500 180.0000 118.0600 1.3311 -IC NE CZ NH1 HH11 1.3401 118.0600 -178.2800 120.6100 0.9903 -IC HH11 CZ *NH1 HH12 0.9903 120.6100 171.1900 116.2900 1.0023 -IC NH1 NE *CZ NH2 1.3311 118.0600 178.6400 122.1400 1.3292 -IC NE CZ NH2 HH21 1.3401 122.1400 -174.1400 119.9100 0.9899 -IC HH21 CZ *NH2 HH22 0.9899 119.9100 166.1600 116.8800 0.9914 - -RESI ASN 0.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 OD1 HD21 (cis to OD1) -ATOM HA HB1 0.09 ! | | || / -GROUP ! HA-CA--CB--CG--ND2 -ATOM CB CT2 -0.18 ! | | \ -ATOM HB1 HA2 0.09 ! | HB2 HD22 (trans to OD1) -ATOM HB2 HA2 0.09 ! O=C -GROUP ! | -ATOM CG CC 0.55 -ATOM OD1 O -0.55 -GROUP -ATOM ND2 NH2 -0.62 -ATOM HD21 H 0.32 -ATOM HD22 H 0.30 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB ND2 CG -BOND N HN N CA C CA C +N -BOND CA HA CB HB1 CB HB2 ND2 HD21 ND2 HD22 -DOUBLE C O CG OD1 -IMPR N -C CA HN C CA +N O -IMPR CG ND2 CB OD1 CG CB ND2 OD1 -IMPR ND2 CG HD21 HD22 ND2 CG HD22 HD21 -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HD21 ND2 -DONOR HD22 ND2 -ACCEPTOR OD1 CG -ACCEPTOR O C -IC -C CA *N HN 1.3480 124.0500 180.0000 114.4900 0.9992 -IC -C N CA C 1.3480 124.0500 180.0000 105.2300 1.5245 -IC N CA C +N 1.4510 105.2300 180.0000 117.3800 1.3467 -IC +N CA *C O 1.3467 117.3800 180.0000 120.3200 1.2282 -IC CA C +N +CA 1.5245 117.3800 180.0000 124.8800 1.4528 -IC N C *CA CB 1.4510 105.2300 121.1800 113.0400 1.5627 -IC N C *CA HA 1.4510 105.2300 -115.5200 107.6300 1.0848 -IC N CA CB CG 1.4510 110.9100 180.0000 114.3000 1.5319 -IC CG CA *CB HB1 1.5319 114.3000 119.1700 107.8200 1.1120 -IC CG CA *CB HB2 1.5319 114.3000 -123.7400 110.3400 1.1091 -IC CA CB CG OD1 1.5627 114.3000 180.0000 122.5600 1.2323 -IC OD1 CB *CG ND2 1.2323 122.5600 -179.1900 116.1500 1.3521 -IC CB CG ND2 HD21 1.5319 116.1500 -179.2600 117.3500 0.9963 -IC HD21 CG *ND2 HD22 0.9963 117.3500 178.0200 120.0500 0.9951 - -RESI ASP -1.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 OD1 -ATOM HA HB1 0.09 ! | | // -GROUP ! HA-CA--CB--CG -ATOM CB CT2A -0.28 ! | | \ -ATOM HB1 HA2 0.09 ! | HB2 OD2(-) -ATOM HB2 HA2 0.09 ! O=C -ATOM CG CC 0.62 ! | -ATOM OD1 OC -0.76 -ATOM OD2 OC -0.76 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB OD2 CG -BOND N HN N CA C CA C +N -BOND CA HA CB HB1 CB HB2 -DOUBLE O C CG OD1 -IMPR N -C CA HN C CA +N O -IMPR CG CB OD2 OD1 -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR OD1 CG -ACCEPTOR OD2 CG -ACCEPTOR O C -IC -C CA *N HN 1.3465 125.3100 180.0000 112.9400 0.9966 -IC -C N CA C 1.3465 125.3100 180.0000 105.6300 1.5315 -IC N CA C +N 1.4490 105.6300 180.0000 117.0600 1.3478 -IC +N CA *C O 1.3478 117.0600 180.0000 120.7100 1.2330 -IC CA C +N +CA 1.5315 117.0600 180.0000 125.3900 1.4484 -IC N C *CA CB 1.4490 105.6300 122.3300 114.1000 1.5619 -IC N C *CA HA 1.4490 105.6300 -116.4000 106.7700 1.0841 -IC N CA CB CG 1.4490 111.1000 180.0000 112.6000 1.5218 -IC CG CA *CB HB1 1.5218 112.6000 119.2200 109.2300 1.1086 -IC CG CA *CB HB2 1.5218 112.6000 -121.6100 110.6400 1.1080 -IC CA CB CG OD1 1.5619 112.6000 180.0000 117.9900 1.2565 -IC OD1 CB *CG OD2 1.2565 117.9900 -170.2300 117.7000 1.2541 - -RESI CYS 0.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 -ATOM HA HB1 0.09 ! | | -GROUP ! HA-CA--CB--SG -ATOM CB CT2 -0.11 ! | | \ -ATOM HB1 HA2 0.09 ! | HB2 HG1 -ATOM HB2 HA2 0.09 ! O=C -ATOM SG S -0.23 ! | -ATOM HG1 HS 0.16 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA SG CB N HN N CA -BOND C CA C +N CA HA CB HB1 -BOND CB HB2 SG HG1 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HG1 SG -ACCEPTOR O C -IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982 -IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202 -IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498 -IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306 -IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548 -IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584 -IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837 -IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359 -IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134 -IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124 -IC CA CB SG HG1 1.5584 113.8700 176.9600 97.1500 1.3341 - -RESI GLN 0.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 HG1 OE1 HE21 (cis to OE1) -ATOM HA HB1 0.09 ! | | | || / -GROUP ! HA-CA--CB--CG--CD--NE2 -ATOM CB CT2 -0.18 ! | | | \ -ATOM HB1 HA2 0.09 ! | HB2 HG2 HE22 (trans to OE1) -ATOM HB2 HA2 0.09 ! O=C -GROUP ! | -ATOM CG CT2 -0.18 -ATOM HG1 HA2 0.09 -ATOM HG2 HA2 0.09 -GROUP -ATOM CD CC 0.55 -ATOM OE1 O -0.55 -GROUP -ATOM NE2 NH2 -0.62 -ATOM HE21 H 0.32 -ATOM HE22 H 0.30 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB CD CG NE2 CD -BOND N HN N CA C CA -BOND C +N CA HA CB HB1 CB HB2 CG HG1 -BOND CG HG2 NE2 HE21 NE2 HE22 -DOUBLE O C CD OE1 -IMPR N -C CA HN C CA +N O -IMPR CD NE2 CG OE1 CD CG NE2 OE1 -IMPR NE2 CD HE21 HE22 NE2 CD HE22 HE21 -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HE21 NE2 -DONOR HE22 NE2 -ACCEPTOR OE1 CD -ACCEPTOR O C -IC -C CA *N HN 1.3477 123.9300 180.0000 114.4500 0.9984 -IC -C N CA C 1.3477 123.9300 180.0000 106.5700 1.5180 -IC N CA C +N 1.4506 106.5700 180.0000 117.7200 1.3463 -IC +N CA *C O 1.3463 117.7200 180.0000 120.5900 1.2291 -IC CA C +N +CA 1.5180 117.7200 180.0000 124.3500 1.4461 -IC N C *CA CB 1.4506 106.5700 121.9100 111.6800 1.5538 -IC N C *CA HA 1.4506 106.5700 -116.8200 107.5300 1.0832 -IC N CA CB CG 1.4506 111.4400 180.0000 115.5200 1.5534 -IC CG CA *CB HB1 1.5534 115.5200 120.9300 106.8000 1.1147 -IC CG CA *CB HB2 1.5534 115.5200 -124.5800 109.3400 1.1140 -IC CA CB CG CD 1.5538 115.5200 180.0000 112.5000 1.5320 -IC CD CB *CG HG1 1.5320 112.5000 118.6900 110.4100 1.1112 -IC CD CB *CG HG2 1.5320 112.5000 -121.9100 110.7400 1.1094 -IC CB CG CD OE1 1.5534 112.5000 180.0000 121.5200 1.2294 -IC OE1 CG *CD NE2 1.2294 121.5200 179.5700 116.8400 1.3530 -IC CG CD NE2 HE21 1.5320 116.8400 -179.7200 116.8600 0.9959 -IC HE21 CD *NE2 HE22 0.9959 116.8600 -178.9100 119.8300 0.9943 - -RESI GLU -1.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 HG1 OE1 -ATOM HA HB1 0.09 ! | | | // -GROUP ! HA-CA--CB--CG--CD -ATOM CB CT2A -0.18 ! | | | \ -ATOM HB1 HA2 0.09 ! | HB2 HG2 OE2(-) -ATOM HB2 HA2 0.09 ! O=C -GROUP ! | -ATOM CG CT2 -0.28 -ATOM HG1 HA2 0.09 -ATOM HG2 HA2 0.09 -ATOM CD CC 0.62 -ATOM OE1 OC -0.76 -ATOM OE2 OC -0.76 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB CD CG OE2 CD -BOND N HN N CA C CA -BOND C +N CA HA CB HB1 CB HB2 CG HG1 -BOND CG HG2 -DOUBLE O C CD OE1 -IMPR N -C CA HN C CA +N O -IMPR CD CG OE2 OE1 -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR OE1 CD -ACCEPTOR OE2 CD -ACCEPTOR O C -IC -C CA *N HN 1.3471 124.4500 180.0000 113.9900 0.9961 -IC -C N CA C 1.3471 124.4500 180.0000 107.2700 1.5216 -IC N CA C +N 1.4512 107.2700 180.0000 117.2500 1.3501 -IC +N CA *C O 1.3501 117.2500 180.0000 121.0700 1.2306 -IC CA C +N +CA 1.5216 117.2500 180.0000 124.3000 1.4530 -IC N C *CA CB 1.4512 107.2700 121.9000 111.7100 1.5516 -IC N C *CA HA 1.4512 107.2700 -118.0600 107.2600 1.0828 -IC N CA CB CG 1.4512 111.0400 180.0000 115.6900 1.5557 -IC CG CA *CB HB1 1.5557 115.6900 121.2200 108.1600 1.1145 -IC CG CA *CB HB2 1.5557 115.6900 -123.6500 109.8100 1.1131 -IC CA CB CG CD 1.5516 115.6900 180.0000 115.7300 1.5307 -IC CD CB *CG HG1 1.5307 115.7300 117.3800 109.5000 1.1053 -IC CD CB *CG HG2 1.5307 115.7300 -121.9600 111.0000 1.1081 -IC CB CG CD OE1 1.5557 115.7300 180.0000 114.9900 1.2590 -IC OE1 CG *CD OE2 1.2590 114.9900 -179.1000 120.0800 1.2532 - -RESI GLY 0.00 -!GROUP -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! N-H -ATOM CA CT2 -0.02 ! | -ATOM HA1 HB2 0.09 ! | -ATOM HA2 HB2 0.09 ! HA1-CA-HA2 -GROUP ! | -ATOM C C 0.51 ! | -ATOM O O -0.51 ! C=O - ! | -BOND N HN N CA C CA -BOND C +N CA HA1 CA HA2 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR O C -IC -C CA *N HN 1.3475 122.8200 180.0000 115.6200 0.9992 -IC -C N CA C 1.3475 122.8200 180.0000 108.9400 1.4971 -IC N CA C +N 1.4553 108.9400 180.0000 117.6000 1.3479 -IC +N CA *C O 1.3479 117.6000 180.0000 120.8500 1.2289 -IC CA C +N +CA 1.4971 117.6000 180.0000 124.0800 1.4560 -IC N C *CA HA1 1.4553 108.9400 117.8600 108.0300 1.0814 -IC N C *CA HA2 1.4553 108.9400 -118.1200 107.9500 1.0817 -PATCHING FIRS GLYP - -RESI HSD 0.00 ! neutral HIS, proton on ND1 -GROUP -ATOM N NH1 -0.47 ! | HD1 HE1 -ATOM HN H 0.31 ! HN-N | / -ATOM CA CT1 0.07 ! | HB1 ND1--CE1 -ATOM HA HB1 0.09 ! | | / || -GROUP ! HA-CA--CB--CG || -ATOM CB CT2 -0.09 ! | | \\ || -ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2 -ATOM HB2 HA2 0.09 ! O=C | -ATOM ND1 NR1 -0.36 ! | HD2 -ATOM HD1 H 0.32 -ATOM CG CPH1 -0.05 -GROUP -ATOM CE1 CPH2 0.25 -ATOM HE1 HR1 0.13 -ATOM NE2 NR2 -0.70 -ATOM CD2 CPH1 0.22 -ATOM HD2 HR3 0.10 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB ND1 CG CE1 ND1 -BOND NE2 CD2 N HN N CA -BOND C CA C +N CA HA CB HB1 -BOND CB HB2 ND1 HD1 CD2 HD2 CE1 HE1 -DOUBLE O C CG CD2 CE1 NE2 -IMPR ND1 CG CE1 HD1 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1 -IMPR ND1 CE1 CG HD1 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1 -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HD1 ND1 -ACCEPTOR NE2 -ACCEPTOR O C -IC -C CA *N HN 1.3475 123.2700 180.0000 115.2100 0.9988 -IC -C N CA C 1.3475 123.2700 180.0000 107.7000 1.5166 -IC N CA C +N 1.4521 107.7000 180.0000 117.5700 1.3509 -IC +N CA *C O 1.3509 117.5700 180.0000 120.2400 1.2273 -IC CA C +N +CA 1.5166 117.5700 180.0000 123.7200 1.4545 -IC N C *CA CB 1.4521 107.7000 122.4600 109.9900 1.5519 -IC N C *CA HA 1.4521 107.7000 -117.4900 107.3700 1.0830 -IC N CA CB CG 1.4521 112.1200 180.0000 114.0500 1.5041 -IC CG CA *CB HB1 1.5041 114.0500 121.1700 109.0100 1.1118 -IC CG CA *CB HB2 1.5041 114.0500 -122.3600 109.5300 1.1121 -IC CA CB CG ND1 1.5519 114.0500 90.0000 124.1000 1.3783 -IC ND1 CB *CG CD2 1.3783 124.1000 -171.2900 129.6000 1.3597 -IC CB CG ND1 CE1 1.5041 124.1000 -173.2100 107.0300 1.3549 -IC CB CG CD2 NE2 1.5041 129.6000 171.9900 110.0300 1.3817 -IC NE2 ND1 *CE1 HE1 1.3166 111.6300 -179.6300 123.8900 1.0932 -IC CE1 CG *ND1 HD1 1.3549 107.0300 -174.6500 126.2600 1.0005 -IC NE2 CG *CD2 HD2 1.3817 110.0300 -177.8500 129.6300 1.0834 - -RESI HSE 0.00 ! neutral His, proton on NE2 -GROUP -ATOM N NH1 -0.47 ! | HE1 -ATOM HN H 0.31 ! HN-N __ / -ATOM CA CT1 0.07 ! | HB1 ND1--CE1 -ATOM HA HB1 0.09 ! | | / | -GROUP ! HA-CA--CB--CG | -ATOM CB CT2 -0.08 ! | | \\ | -ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2 -ATOM HB2 HA2 0.09 ! O=C | \ -ATOM ND1 NR2 -0.70 ! | HD2 HE2 -ATOM CG CPH1 0.22 -ATOM CE1 CPH2 0.25 -ATOM HE1 HR1 0.13 -GROUP -ATOM NE2 NR1 -0.36 -ATOM HE2 H 0.32 -ATOM CD2 CPH1 -0.05 -ATOM HD2 HR3 0.09 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB ND1 CG -BOND NE2 CD2 N HN N CA -BOND C CA C +N NE2 CE1 CA HA CB HB1 -BOND CB HB2 NE2 HE2 CD2 HD2 CE1 HE1 -DOUBLE O C CD2 CG CE1 ND1 -IMPR NE2 CD2 CE1 HE2 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1 -IMPR NE2 CE1 CD2 HE2 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1 -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HE2 NE2 -ACCEPTOR ND1 -ACCEPTOR O C -IC -C CA *N HN 1.3472 124.1600 180.0000 114.3600 0.9991 -IC -C N CA C 1.3472 124.1600 180.0000 106.4300 1.5166 -IC N CA C +N 1.4532 106.4300 180.0000 116.9700 1.3446 -IC +N CA *C O 1.3446 116.9700 180.0000 120.6800 1.2290 -IC CA C +N +CA 1.5166 116.9700 180.0000 124.9500 1.4505 -IC N C *CA CB 1.4532 106.4300 123.5200 111.6700 1.5578 -IC N C *CA HA 1.4532 106.4300 -116.4900 107.0800 1.0833 -IC N CA CB CG 1.4532 112.8200 180.0000 116.9400 1.5109 -IC CG CA *CB HB1 1.5109 116.9400 119.8000 107.9100 1.1114 -IC CG CA *CB HB2 1.5109 116.9400 -124.0400 109.5000 1.1101 -IC CA CB CG ND1 1.5578 116.9400 90.0000 120.1700 1.3859 -IC ND1 CB *CG CD2 1.3859 120.1700 -178.2600 129.7100 1.3596 -IC CB CG ND1 CE1 1.5109 120.1700 -179.2000 105.2000 1.3170 -IC CB CG CD2 NE2 1.5109 129.7100 178.6600 105.8000 1.3782 -IC NE2 ND1 *CE1 HE1 1.3539 111.7600 179.6900 124.5800 1.0929 -IC CE1 CD2 *NE2 HE2 1.3539 107.1500 -178.6900 125.8600 0.9996 -IC NE2 CG *CD2 HD2 1.3782 105.8000 -179.3500 129.8900 1.0809 - -RESI HSP 1.00 ! Protonated His -GROUP -ATOM N NH1 -0.47 ! | HD1 HE1 -ATOM HN H 0.31 ! HN-N | / -ATOM CA CT1 0.07 ! | HB1 ND1--CE1 -ATOM HA HB1 0.09 ! | | / || -GROUP ! HA-CA--CB--CG || -ATOM CB CT2A -0.05 ! | | \\ || -ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2(+) -ATOM HB2 HA2 0.09 ! O=C | \ -ATOM CD2 CPH1 0.19 ! | HD2 HE2 -ATOM HD2 HR1 0.13 -ATOM CG CPH1 0.19 -GROUP -ATOM NE2 NR3 -0.51 -ATOM HE2 H 0.44 -ATOM ND1 NR3 -0.51 -ATOM HD1 H 0.44 -ATOM CE1 CPH2 0.32 -ATOM HE1 HR2 0.18 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB ND1 CG CE1 ND1 -BOND NE2 CD2 N HN N CA -BOND C CA C +N CA HA CB HB1 -BOND CB HB2 ND1 HD1 NE2 HE2 CD2 HD2 CE1 HE1 -DOUBLE O C CD2 CG NE2 CE1 -IMPR ND1 CG CE1 HD1 ND1 CE1 CG HD1 -IMPR NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2 -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HD1 ND1 -DONOR HE2 NE2 -ACCEPTOR O C -IC -C CA *N HN 1.3489 123.9300 180.0000 118.8000 1.0041 -IC -C N CA C 1.3489 123.9300 180.0000 112.0300 1.5225 -IC N CA C +N 1.4548 112.0300 180.0000 116.4900 1.3464 -IC +N CA *C O 1.3464 116.4900 180.0000 121.2000 1.2284 -IC CA C +N +CA 1.5225 116.4900 180.0000 124.2400 1.4521 -IC N C *CA CB 1.4548 112.0300 125.1300 109.3800 1.5533 -IC N C *CA HA 1.4548 112.0300 -119.2000 106.7200 1.0832 -IC N CA CB CG 1.4548 112.2500 180.0000 114.1800 1.5168 -IC CG CA *CB HB1 1.5168 114.1800 122.5000 108.9900 1.1116 -IC CG CA *CB HB2 1.5168 114.1800 -121.5100 108.9700 1.1132 -IC CA CB CG ND1 1.5533 114.1800 90.0000 122.9400 1.3718 -IC ND1 CB *CG CD2 1.3718 122.9400 -165.2600 128.9300 1.3549 -IC CB CG ND1 CE1 1.5168 122.9400 -167.6200 108.9000 1.3262 -IC CB CG CD2 NE2 1.5168 128.9300 167.1300 106.9300 1.3727 -IC NE2 ND1 *CE1 HE1 1.3256 108.5000 178.3900 125.7600 1.0799 -IC CE1 CD2 *NE2 HE2 1.3256 108.8200 -172.9400 125.5200 1.0020 -IC CE1 CG *ND1 HD1 1.3262 108.9000 171.4900 126.0900 1.0018 -IC NE2 CG *CD2 HD2 1.3727 106.9300 -174.4900 128.4100 1.0867 - -RESI ILE 0.00 -GROUP -ATOM N NH1 -0.47 ! | HG21 HG22 -ATOM HN H 0.31 ! HN-N | / -ATOM CA CT1 0.07 ! | CG2--HG23 -ATOM HA HB1 0.09 ! | / -GROUP ! HA-CA--CB-HB HD1 -ATOM CB CT1 -0.09 ! | \ / -ATOM HB HA1 0.09 ! | CG1--CD--HD2 -GROUP ! O=C / \ \ -ATOM CG2 CT3 -0.27 ! | HG11 HG12 HD3 -ATOM HG21 HA3 0.09 -ATOM HG22 HA3 0.09 -ATOM HG23 HA3 0.09 -GROUP -ATOM CG1 CT2 -0.18 -ATOM HG11 HA2 0.09 -ATOM HG12 HA2 0.09 -GROUP -ATOM CD CT3 -0.27 -ATOM HD1 HA3 0.09 -ATOM HD2 HA3 0.09 -ATOM HD3 HA3 0.09 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG1 CB CG2 CB CD CG1 -BOND N HN N CA C CA C +N -BOND CA HA CB HB CG1 HG11 CG1 HG12 CG2 HG21 -BOND CG2 HG22 CG2 HG23 CD HD1 CD HD2 CD HD3 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR O C -IC -C CA *N HN 1.3470 124.1600 180.0000 114.1900 0.9978 -IC -C N CA C 1.3470 124.1600 180.0000 106.3500 1.5190 -IC N CA C +N 1.4542 106.3500 180.0000 117.9700 1.3465 -IC +N CA *C O 1.3465 117.9700 180.0000 120.5900 1.2300 -IC CA C +N +CA 1.5190 117.9700 180.0000 124.2100 1.4467 -IC N C *CA CB 1.4542 106.3500 124.2200 112.9300 1.5681 -IC N C *CA HA 1.4542 106.3500 -115.6300 106.8100 1.0826 -IC N CA CB CG1 1.4542 112.7900 180.0000 113.6300 1.5498 -IC CG1 CA *CB HB 1.5498 113.6300 114.5500 104.4800 1.1195 -IC CG1 CA *CB CG2 1.5498 113.6300 -130.0400 113.9300 1.5452 -IC CA CB CG2 HG21 1.5681 113.9300 -171.3000 110.6100 1.1100 -IC HG21 CB *CG2 HG22 1.1100 110.6100 119.3500 110.9000 1.1102 -IC HG21 CB *CG2 HG23 1.1100 110.6100 -120.0900 110.9700 1.1105 -IC CA CB CG1 CD 1.5681 113.6300 180.0000 114.0900 1.5381 -IC CD CB *CG1 HG11 1.5381 114.0900 122.3600 109.7800 1.1130 -IC CD CB *CG1 HG12 1.5381 114.0900 -120.5900 108.8900 1.1141 -IC CB CG1 CD HD1 1.5498 114.0900 -176.7800 110.3100 1.1115 -IC HD1 CG1 *CD HD2 1.1115 110.3100 119.7500 110.6500 1.1113 -IC HD1 CG1 *CD HD3 1.1115 110.3100 -119.7000 111.0200 1.1103 - -RESI LEU 0.00 -GROUP -ATOM N NH1 -0.47 ! | HD11 HD12 -ATOM HN H 0.31 ! HN-N | / -ATOM CA CT1 0.07 ! | HB1 CD1--HD13 -ATOM HA HB1 0.09 ! | | / -GROUP ! HA-CA--CB--CG-HG -ATOM CB CT2 -0.18 ! | | \ -ATOM HB1 HA2 0.09 ! | HB2 CD2--HD23 -ATOM HB2 HA2 0.09 ! O=C | \ -GROUP ! | HD21 HD22 -ATOM CG CT1 -0.09 -ATOM HG HA1 0.09 -GROUP -ATOM CD1 CT3 -0.27 -ATOM HD11 HA3 0.09 -ATOM HD12 HA3 0.09 -ATOM HD13 HA3 0.09 -GROUP -ATOM CD2 CT3 -0.27 -ATOM HD21 HA3 0.09 -ATOM HD22 HA3 0.09 -ATOM HD23 HA3 0.09 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB CD1 CG CD2 CG -BOND N HN N CA C CA C +N -BOND CA HA CB HB1 CB HB2 CG HG CD1 HD11 -BOND CD1 HD12 CD1 HD13 CD2 HD21 CD2 HD22 CD2 HD23 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR O C -IC -C CA *N HN 1.3474 124.3100 180.0000 114.2600 0.9979 -IC -C N CA C 1.3474 124.3100 180.0000 106.0500 1.5184 -IC N CA C +N 1.4508 106.0500 180.0000 117.9300 1.3463 -IC +N CA *C O 1.3463 117.9300 180.0000 120.5600 1.2299 -IC CA C +N +CA 1.5184 117.9300 180.0000 124.2600 1.4467 -IC N C *CA CB 1.4508 106.0500 121.5200 112.1200 1.5543 -IC N C *CA HA 1.4508 106.0500 -116.5000 107.5700 1.0824 -IC N CA CB CG 1.4508 111.1900 180.0000 117.4600 1.5472 -IC CG CA *CB HB1 1.5472 117.4600 120.9800 107.1700 1.1145 -IC CG CA *CB HB2 1.5472 117.4600 -124.6700 108.9800 1.1126 -IC CA CB CG CD1 1.5543 117.4600 180.0000 110.4800 1.5361 -IC CD1 CB *CG CD2 1.5361 110.4800 120.0000 112.5700 1.5360 -IC CD1 CD2 *CG HG 1.5361 110.2600 120.0000 108.0200 1.1168 -IC CB CG CD1 HD11 1.5472 110.4800 177.3300 110.5400 1.1111 -IC HD11 CG *CD1 HD12 1.1111 110.5400 119.9600 110.6200 1.1112 -IC HD11 CG *CD1 HD13 1.1111 110.5400 -119.8500 110.6900 1.1108 -IC CB CG CD2 HD21 1.5472 112.5700 178.9600 110.3200 1.1116 -IC HD21 CG *CD2 HD22 1.1116 110.3200 119.7100 111.6900 1.1086 -IC HD21 CG *CD2 HD23 1.1116 110.3200 -119.6100 110.4900 1.1115 - -RESI LYS 1.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 HG1 HD1 HE1 HZ1 -ATOM HA HB1 0.09 ! | | | | | / -GROUP ! HA-CA--CB--CG--CD--CE--NZ--HZ2 -ATOM CB CT2 -0.18 ! | | | | | \ -ATOM HB1 HA2 0.09 ! | HB2 HG2 HD2 HE2 HZ3 -ATOM HB2 HA2 0.09 ! O=C -GROUP ! | -ATOM CG CT2 -0.18 -ATOM HG1 HA2 0.09 -ATOM HG2 HA2 0.09 -GROUP -ATOM CD CT2 -0.18 -ATOM HD1 HA2 0.09 -ATOM HD2 HA2 0.09 -GROUP -ATOM CE CT2 0.21 -ATOM HE1 HA2 0.05 -ATOM HE2 HA2 0.05 -ATOM NZ NH3 -0.30 -ATOM HZ1 HC 0.33 -ATOM HZ2 HC 0.33 -ATOM HZ3 HC 0.33 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB CD CG CE CD NZ CE -BOND N HN N CA C CA -BOND C +N CA HA CB HB1 CB HB2 CG HG1 -BOND CG HG2 CD HD1 CD HD2 CE HE1 CE HE2 -DOUBLE O C -BOND NZ HZ1 NZ HZ2 NZ HZ3 -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HZ1 NZ -DONOR HZ2 NZ -DONOR HZ3 NZ -ACCEPTOR O C -IC -C CA *N HN 1.3482 123.5700 180.0000 115.1100 0.9988 -IC -C N CA C 1.3482 123.5700 180.0000 107.2900 1.5187 -IC N CA C +N 1.4504 107.2900 180.0000 117.2700 1.3478 -IC +N CA *C O 1.3478 117.2700 180.0000 120.7900 1.2277 -IC CA C +N +CA 1.5187 117.2700 180.0000 124.9100 1.4487 -IC N C *CA CB 1.4504 107.2900 122.2300 111.3600 1.5568 -IC N C *CA HA 1.4504 107.2900 -116.8800 107.3600 1.0833 -IC N CA CB CG 1.4504 111.4700 180.0000 115.7600 1.5435 -IC CG CA *CB HB1 1.5435 115.7600 120.9000 107.1100 1.1146 -IC CG CA *CB HB2 1.5435 115.7600 -124.4800 108.9900 1.1131 -IC CA CB CG CD 1.5568 115.7600 180.0000 113.2800 1.5397 -IC CD CB *CG HG1 1.5397 113.2800 120.7400 109.1000 1.1138 -IC CD CB *CG HG2 1.5397 113.2800 -122.3400 108.9900 1.1143 -IC CB CG CD CE 1.5435 113.2800 180.0000 112.3300 1.5350 -IC CE CG *CD HD1 1.5350 112.3300 122.2500 108.4100 1.1141 -IC CE CG *CD HD2 1.5350 112.3300 -121.5900 108.1300 1.1146 -IC CG CD CE NZ 1.5397 112.3300 180.0000 110.4600 1.4604 -IC NZ CD *CE HE1 1.4604 110.4600 119.9100 110.5100 1.1128 -IC NZ CD *CE HE2 1.4604 110.4600 -120.0200 110.5700 1.1123 -IC CD CE NZ HZ1 1.5350 110.4600 179.9200 110.0200 1.0404 -IC HZ1 CE *NZ HZ2 1.0404 110.0200 120.2700 109.5000 1.0402 -IC HZ1 CE *NZ HZ3 1.0404 110.0200 -120.1300 109.4000 1.0401 - -RESI MET 0.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 HG1 HE1 -ATOM HA HB1 0.09 ! | | | | -GROUP ! HA-CA--CB--CG--SD--CE--HE3 -ATOM CB CT2 -0.18 ! | | | | -ATOM HB1 HA2 0.09 ! | HB2 HG2 HE2 -ATOM HB2 HA2 0.09 ! O=C -GROUP ! | -ATOM CG CT2 -0.14 -ATOM HG1 HA2 0.09 -ATOM HG2 HA2 0.09 -ATOM SD S -0.09 -ATOM CE CT3 -0.22 -ATOM HE1 HA3 0.09 -ATOM HE2 HA3 0.09 -ATOM HE3 HA3 0.09 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB SD CG CE SD -BOND N HN N CA C CA C +N -BOND CA HA CB HB1 CB HB2 CG HG1 CG HG2 -BOND CE HE1 CE HE2 CE HE3 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR O C -IC -C CA *N HN 1.3478 124.2100 180.0000 114.3900 0.9978 -IC -C N CA C 1.3478 124.2100 180.0000 106.3100 1.5195 -IC N CA C +N 1.4510 106.3100 180.0000 117.7400 1.3471 -IC +N CA *C O 1.3471 117.7400 180.0000 120.6400 1.2288 -IC CA C +N +CA 1.5195 117.7400 180.0000 124.5200 1.4471 -IC N C *CA CB 1.4510 106.3100 121.6200 111.8800 1.5546 -IC N C *CA HA 1.4510 106.3100 -116.9800 107.5700 1.0832 -IC N CA CB CG 1.4510 111.2500 180.0000 115.9200 1.5460 -IC CG CA *CB HB1 1.5460 115.9200 120.5600 106.9000 1.1153 -IC CG CA *CB HB2 1.5460 115.9200 -124.8000 109.3800 1.1129 -IC CA CB CG SD 1.5546 115.9200 180.0000 110.2800 1.8219 -IC SD CB *CG HG1 1.8219 110.2800 120.5000 110.3400 1.1106 -IC SD CB *CG HG2 1.8219 110.2800 -121.1600 109.6400 1.1119 -IC CB CG SD CE 1.5460 110.2800 180.0000 98.9400 1.8206 -IC CG SD CE HE1 1.8219 98.9400 -179.4200 110.9100 1.1111 -IC HE1 SD *CE HE2 1.1111 110.9100 119.9500 111.0300 1.1115 -IC HE1 SD *CE HE3 1.1111 110.9100 -119.9500 111.0900 1.1112 - -RESI PHE 0.00 -GROUP -ATOM N NH1 -0.47 ! | HD1 HE1 -ATOM HN H 0.31 ! HN-N | | -ATOM CA CT1 0.07 ! | HB1 CD1--CE1 -ATOM HA HB1 0.09 ! | | // \\ -GROUP ! HA-CA--CB--CG CZ--HZ -ATOM CB CT2 -0.18 ! | | \ __ / -ATOM HB1 HA2 0.09 ! | HB2 CD2--CE2 -ATOM HB2 HA2 0.09 ! O=C | | -GROUP ! | HD2 HE2 -ATOM CG CA 0.00 -GROUP -ATOM CD1 CA -0.115 -ATOM HD1 HP 0.115 -GROUP -ATOM CE1 CA -0.115 -ATOM HE1 HP 0.115 -GROUP -ATOM CZ CA -0.115 -ATOM HZ HP 0.115 -GROUP -ATOM CD2 CA -0.115 -ATOM HD2 HP 0.115 -GROUP -ATOM CE2 CA -0.115 -ATOM HE2 HP 0.115 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB CD2 CG CE1 CD1 -BOND CZ CE2 N HN -BOND N CA C CA C +N CA HA -BOND CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1 -DOUBLE O C CD1 CG CZ CE1 CE2 CD2 -BOND CE2 HE2 CZ HZ -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR O C -IC -C CA *N HN 1.3476 123.8900 180.0000 114.4700 0.9987 -IC -C N CA C 1.3476 123.8900 180.0000 106.3800 1.5229 -IC N CA C +N 1.4504 106.3800 180.0000 117.6500 1.3483 -IC +N CA *C O 1.3483 117.6500 180.0000 120.4900 1.2287 -IC CA C +N +CA 1.5229 117.6500 180.0000 124.1000 1.4523 -IC N C *CA CB 1.4504 106.3800 122.4900 112.4500 1.5594 -IC N C *CA HA 1.4504 106.3800 -115.6300 107.0500 1.0832 -IC N CA CB CG 1.4504 111.6300 180.0000 112.7600 1.5109 -IC CG CA *CB HB1 1.5109 112.7600 118.2700 109.1000 1.1119 -IC CG CA *CB HB2 1.5109 112.7600 -123.8300 111.1100 1.1113 -IC CA CB CG CD1 1.5594 112.7600 90.0000 120.3200 1.4059 -IC CD1 CB *CG CD2 1.4059 120.3200 -177.9600 120.7600 1.4062 -IC CB CG CD1 CE1 1.5109 120.3200 -177.3700 120.6300 1.4006 -IC CE1 CG *CD1 HD1 1.4006 120.6300 179.7000 119.6500 1.0814 -IC CB CG CD2 CE2 1.5109 120.7600 177.2000 120.6200 1.4002 -IC CE2 CG *CD2 HD2 1.4002 120.6200 -178.6900 119.9900 1.0811 -IC CG CD1 CE1 CZ 1.4059 120.6300 -0.1200 119.9300 1.4004 -IC CZ CD1 *CE1 HE1 1.4004 119.9300 -179.6900 120.0100 1.0808 -IC CZ CD2 *CE2 HE2 1.4000 119.9600 -179.9300 119.8700 1.0811 -IC CE1 CE2 *CZ HZ 1.4004 119.9800 179.5100 119.9700 1.0807 - -RESI PRO 0.00 -GROUP ! HD1 HD2 -ATOM N N -0.29 ! | \ / -ATOM CD CP3 0.00 ! N---CD HG1 ATOM CA CP1 0.02 -ATOM HD1 HA2 0.09 ! | \ / -ATOM HD2 HA2 0.09 ! | CG -ATOM CA CP1 0.02 ! | / \ -ATOM HA HB1 0.09 ! HA-CA--CB HG2 -GROUP ! | / \ -ATOM CB CP2 -0.18 ! | HB1 HB2 -ATOM HB1 HA2 0.09 ! O=C -ATOM HB2 HA2 0.09 ! | -GROUP -ATOM CG CP2 -0.18 -ATOM HG1 HA2 0.09 -ATOM HG2 HA2 0.09 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND C CA C +N -BOND N CA CA CB CB CG CG CD N CD -BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB -DOUBLE O C -IMPR N -C CA CD -IMPR C CA +N O -CMAP -C N CA C N CA C +N -ACCEPTOR O C -IC -C CA *N CD 1.3366 122.9400 178.5100 112.7500 1.4624 -IC -C N CA C 1.3366 122.9400 -76.1200 110.8600 1.5399 -IC N CA C +N 1.4585 110.8600 180.0000 114.7500 1.3569 -IC +N CA *C O 1.3569 114.7500 177.1500 120.4600 1.2316 -IC CA C +N +CA 1.5399 116.1200 180.0000 124.8900 1.4517 -IC N C *CA CB 1.4585 110.8600 113.7400 111.7400 1.5399 -IC N C *CA HA 1.4585 110.8600 -122.4000 109.0900 1.0837 -IC N CA CB CG 1.4585 102.5600 31.6100 104.3900 1.5322 -IC CA CB CG CD 1.5399 104.3900 -34.5900 103.2100 1.5317 -IC CA CG *CB HB1 1.4585 102.5600 120.0000 109.0200 1.1131 -IC CA CG *CB HB2 1.4585 102.5600 -120.0000 109.0200 1.1131 -IC CB CD *CG HG1 1.5399 104.3900 120.0000 112.9500 1.1077 -IC CB CD *CG HG2 1.5399 104.3900 -120.0000 109.2200 1.1143 -IC N CG *CD HD1 1.5322 103.2100 120.0000 110.0300 1.1137 -IC N CG *CD HD2 1.5322 103.2100 -120.0000 110.0000 1.1144 -PATCHING FIRS PROP - -RESI SER 0.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 -ATOM HA HB1 0.09 ! | | -GROUP ! HA-CA--CB--OG -ATOM CB CT2 0.05 ! | | \ -ATOM HB1 HA2 0.09 ! | HB2 HG1 -ATOM HB2 HA2 0.09 ! O=C -ATOM OG OH1 -0.66 ! | -ATOM HG1 H 0.43 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA OG CB N HN N CA -BOND C CA C +N CA HA CB HB1 -BOND CB HB2 OG HG1 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HG1 OG -ACCEPTOR OG -ACCEPTOR O C -IC -C CA *N HN 1.3474 124.3700 180.0000 114.1800 0.9999 -IC -C N CA C 1.3474 124.3700 180.0000 105.8100 1.5166 -IC N CA C +N 1.4579 105.8100 180.0000 117.7200 1.3448 -IC +N CA *C O 1.3448 117.7200 180.0000 120.2500 1.2290 -IC CA C +N +CA 1.5166 117.7200 180.0000 124.6300 1.4529 -IC N C *CA CB 1.4579 105.8100 124.7500 111.4000 1.5585 -IC N C *CA HA 1.4579 105.8100 -115.5600 107.3000 1.0821 -IC N CA CB OG 1.4579 114.2800 180.0000 112.4500 1.4341 -IC OG CA *CB HB1 1.4341 112.4500 119.3200 108.1000 1.1140 -IC OG CA *CB HB2 1.4341 112.4500 -123.8600 110.3800 1.1136 -IC CA CB OG HG1 1.5585 112.4500 165.9600 107.0800 0.9655 - -RESI THR 0.00 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | OG1--HG1 -ATOM HA HB1 0.09 ! | / -GROUP ! HA-CA--CB-HB -ATOM CB CT1 0.14 ! | \ -ATOM HB HA1 0.09 ! | CG2--HG21 -ATOM OG1 OH1 -0.66 ! O=C / \ -ATOM HG1 H 0.43 ! | HG21 HG22 -GROUP -ATOM CG2 CT3 -0.27 -ATOM HG21 HA3 0.09 -ATOM HG22 HA3 0.09 -ATOM HG23 HA3 0.09 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA OG1 CB CG2 CB N HN -BOND N CA C CA C +N CA HA -BOND CB HB OG1 HG1 CG2 HG21 CG2 HG22 CG2 HG23 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HG1 OG1 -ACCEPTOR OG1 -ACCEPTOR O C -IC -C CA *N HN 1.3471 124.1200 180.0000 114.2600 0.9995 -IC -C N CA C 1.3471 124.1200 180.0000 106.0900 1.5162 -IC N CA C +N 1.4607 106.0900 180.0000 117.6900 1.3449 -IC +N CA *C O 1.3449 117.6900 180.0000 120.3000 1.2294 -IC CA C +N +CA 1.5162 117.6900 180.0000 124.6600 1.4525 -IC N C *CA CB 1.4607 106.0900 126.4600 112.7400 1.5693 -IC N C *CA HA 1.4607 106.0900 -114.9200 106.5300 1.0817 -IC N CA CB OG1 1.4607 114.8100 180.0000 112.1600 1.4252 -IC OG1 CA *CB HB 1.4252 112.1600 116.3900 106.1100 1.1174 -IC OG1 CA *CB CG2 1.4252 112.1600 -124.1300 115.9100 1.5324 -IC CA CB OG1 HG1 1.5693 112.1600 -179.2800 105.4500 0.9633 -IC CA CB CG2 HG21 1.5693 115.9100 -173.6500 110.8500 1.1104 -IC HG21 CB *CG2 HG22 1.1104 110.8500 119.5100 110.4100 1.1109 -IC HG21 CB *CG2 HG23 1.1104 110.8500 -120.3900 111.1100 1.1113 - -RESI TRP 0.00 -GROUP -ATOM N NH1 -0.47 ! | HE3 -ATOM HN H 0.31 ! HN-N | -ATOM CA CT1 0.07 ! | HB1 CE3 -ATOM HA HB1 0.09 ! | | / \\ -GROUP ! HA-CA--CB---CG-----CD2 CZ3-HZ3 -ATOM CB CT2 -0.18 ! | | || || | -ATOM HB1 HA2 0.09 ! | HB2 CD1 CE2 CH2-HH2 -ATOM HB2 HA2 0.09 ! O=C / \ / \ // -GROUP ! | HD1 NE1 CZ2 -ATOM CG CY -0.03 ! | | -ATOM CD1 CA -0.15 ! HE1 HZ2 -ATOM HD1 HP 0.22 -ATOM NE1 NY -0.51 -ATOM HE1 H 0.37 -ATOM CE2 CPT 0.24 -ATOM CD2 CPT 0.11 -ATOM CE3 CAI -0.25 -ATOM HE3 HP 0.17 -ATOM CZ3 CA -0.20 -ATOM HZ3 HP 0.14 -ATOM CZ2 CAI -0.27 -ATOM HZ2 HP 0.16 -ATOM CH2 CA -0.14 -ATOM HH2 HP 0.14 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB CD2 CG NE1 CD1 -BOND CZ2 CE2 -BOND N HN N CA C CA C +N -BOND CZ3 CH2 CD2 CE3 NE1 CE2 CA HA CB HB1 -BOND CB HB2 CD1 HD1 NE1 HE1 CE3 HE3 CZ2 HZ2 -BOND CZ3 HZ3 CH2 HH2 -DOUBLE O C CD1 CG CE2 CD2 CZ3 CE3 CH2 CZ2 -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HE1 NE1 -ACCEPTOR O C -IC -C CA *N HN 1.3482 123.5100 180.0000 115.0200 0.9972 -IC -C N CA C 1.3482 123.5100 180.0000 107.6900 1.5202 -IC N CA C +N 1.4507 107.6900 180.0000 117.5700 1.3505 -IC +N CA *C O 1.3505 117.5700 180.0000 121.0800 1.2304 -IC CA C +N +CA 1.5202 117.5700 180.0000 124.8800 1.4526 -IC N C *CA CB 1.4507 107.6900 122.6800 111.2300 1.5560 -IC N C *CA HA 1.4507 107.6900 -117.0200 106.9200 1.0835 -IC N CA CB CG 1.4507 111.6800 180.0000 115.1400 1.5233 -IC CG CA *CB HB1 1.5233 115.1400 119.1700 107.8400 1.1127 -IC CG CA *CB HB2 1.5233 115.1400 -124.7300 109.8700 1.1118 -IC CA CB CG CD2 1.5560 115.1400 90.0000 123.9500 1.4407 -IC CD2 CB *CG CD1 1.4407 123.9500 -172.8100 129.1800 1.3679 -IC CD1 CG CD2 CE2 1.3679 106.5700 -0.0800 106.6500 1.4126 -IC CG CD2 CE2 NE1 1.4407 106.6500 0.1400 107.8700 1.3746 -IC CE2 CG *CD2 CE3 1.4126 106.6500 179.2100 132.5400 1.4011 -IC CE2 CD2 CE3 CZ3 1.4126 120.8000 -0.2000 118.1600 1.4017 -IC CD2 CE3 CZ3 CH2 1.4011 118.1600 0.1000 120.9700 1.4019 -IC CE3 CZ3 CH2 CZ2 1.4017 120.9700 0.0100 120.8700 1.4030 -IC CZ3 CD2 *CE3 HE3 1.4017 118.1600 -179.6200 121.8400 1.0815 -IC CH2 CE3 *CZ3 HZ3 1.4019 120.9700 -179.8200 119.4500 1.0811 -IC CZ2 CZ3 *CH2 HH2 1.4030 120.8700 -179.9200 119.5700 1.0811 -IC CE2 CH2 *CZ2 HZ2 1.3939 118.4200 179.8700 120.0800 1.0790 -IC CD1 CE2 *NE1 HE1 1.3752 108.8100 177.7800 124.6800 0.9767 -IC CG NE1 *CD1 HD1 1.3679 110.1000 178.1000 125.4300 1.0820 - -RESI TYR 0.00 -GROUP -ATOM N NH1 -0.47 ! | HD1 HE1 -ATOM HN H 0.31 ! HN-N | | -ATOM CA CT1 0.07 ! | HB1 CD1--CE1 -ATOM HA HB1 0.09 ! | | // \\ -GROUP ! HA-CA--CB--CG CZ--OH -ATOM CB CT2 -0.18 ! | | \ __ / \ -ATOM HB1 HA2 0.09 ! | HB2 CD2--CE2 HH -ATOM HB2 HA2 0.09 ! O=C | | -GROUP ! | HD2 HE2 -ATOM CG CA 0.00 -GROUP -ATOM CD1 CA -0.115 -ATOM HD1 HP 0.115 -GROUP -ATOM CE1 CA -0.115 -ATOM HE1 HP 0.115 -GROUP -ATOM CZ CA 0.11 -ATOM OH OH1 -0.54 -ATOM HH H 0.43 -GROUP -ATOM CD2 CA -0.115 -ATOM HD2 HP 0.115 -GROUP -ATOM CE2 CA -0.115 -ATOM HE2 HP 0.115 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG CB CD2 CG CE1 CD1 -BOND CZ CE2 OH CZ -BOND N HN N CA C CA C +N -BOND CA HA CB HB1 CB HB2 CD1 HD1 CD2 HD2 -BOND CE1 HE1 CE2 HE2 OH HH -DOUBLE O C CD1 CG CE1 CZ CE2 CD2 -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -DONOR HH OH -ACCEPTOR OH -ACCEPTOR O C -IC -C CA *N HN 1.3476 123.8100 180.0000 114.5400 0.9986 -IC -C N CA C 1.3476 123.8100 180.0000 106.5200 1.5232 -IC N CA C +N 1.4501 106.5200 180.0000 117.3300 1.3484 -IC +N CA *C O 1.3484 117.3300 180.0000 120.6700 1.2287 -IC CA C +N +CA 1.5232 117.3300 180.0000 124.3100 1.4513 -IC N C *CA CB 1.4501 106.5200 122.2700 112.3400 1.5606 -IC N C *CA HA 1.4501 106.5200 -116.0400 107.1500 1.0833 -IC N CA CB CG 1.4501 111.4300 180.0000 112.9400 1.5113 -IC CG CA *CB HB1 1.5113 112.9400 118.8900 109.1200 1.1119 -IC CG CA *CB HB2 1.5113 112.9400 -123.3600 110.7000 1.1115 -IC CA CB CG CD1 1.5606 112.9400 90.0000 120.4900 1.4064 -IC CD1 CB *CG CD2 1.4064 120.4900 -176.4600 120.4600 1.4068 -IC CB CG CD1 CE1 1.5113 120.4900 -175.4900 120.4000 1.4026 -IC CE1 CG *CD1 HD1 1.4026 120.4000 178.9400 119.8000 1.0814 -IC CB CG CD2 CE2 1.5113 120.4600 175.3200 120.5600 1.4022 -IC CE2 CG *CD2 HD2 1.4022 120.5600 -177.5700 119.9800 1.0813 -IC CG CD1 CE1 CZ 1.4064 120.4000 -0.1900 120.0900 1.3978 -IC CZ CD1 *CE1 HE1 1.3978 120.0900 179.6400 120.5800 1.0799 -IC CZ CD2 *CE2 HE2 1.3979 119.9200 -178.6900 119.7600 1.0798 -IC CE1 CE2 *CZ OH 1.3978 120.0500 -178.9800 120.2500 1.4063 -IC CE1 CZ OH HH 1.3978 119.6800 175.4500 107.4700 0.9594 - -RESI VAL 0.00 -GROUP -ATOM N NH1 -0.47 ! | HG11 HG12 -ATOM HN H 0.31 ! HN-N | / -ATOM CA CT1 0.07 ! | CG1--HG13 -ATOM HA HB1 0.09 ! | / -GROUP ! HA-CA--CB-HB -ATOM CB CT1 -0.09 ! | \ -ATOM HB HA1 0.09 ! | CG2--HG21 -GROUP ! O=C / \ -ATOM CG1 CT3 -0.27 ! | HG21 HG22 -ATOM HG11 HA3 0.09 -ATOM HG12 HA3 0.09 -ATOM HG13 HA3 0.09 -GROUP -ATOM CG2 CT3 -0.27 -ATOM HG21 HA3 0.09 -ATOM HG22 HA3 0.09 -ATOM HG23 HA3 0.09 -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA CG1 CB CG2 CB N HN -BOND N CA C CA C +N CA HA -BOND CB HB CG1 HG11 CG1 HG12 CG1 HG13 CG2 HG21 -BOND CG2 HG22 CG2 HG23 -DOUBLE O C -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR O C -IC -C CA *N HN 1.3482 124.5700 180.0000 114.4100 0.9966 -IC -C N CA C 1.3482 124.5700 180.0000 105.5400 1.5180 -IC N CA C +N 1.4570 105.5400 180.0000 117.8300 1.3471 -IC +N CA *C O 1.3471 117.8300 180.0000 120.7000 1.2297 -IC CA C +N +CA 1.5180 117.8300 180.0000 124.0800 1.4471 -IC N C *CA CB 1.4570 105.5400 122.9500 111.2300 1.5660 -IC N C *CA HA 1.4570 105.5400 -117.2400 107.4600 1.0828 -IC N CA CB CG1 1.4570 113.0500 180.0000 113.9700 1.5441 -IC CG1 CA *CB CG2 1.5441 113.9700 123.9900 112.1700 1.5414 -IC CG1 CA *CB HB 1.5441 113.9700 -119.1700 107.5700 1.1178 -IC CA CB CG1 HG11 1.5660 113.9700 177.8300 110.3000 1.1114 -IC HG11 CB *CG1 HG12 1.1114 110.3000 119.2500 111.6700 1.1097 -IC HG11 CB *CG1 HG13 1.1114 110.3000 -119.4900 110.7000 1.1110 -IC CA CB CG2 HG21 1.5660 112.1700 -177.7800 110.7100 1.1108 -IC HG21 CB *CG2 HG22 1.1108 110.7100 120.0800 110.5600 1.1115 -IC HG21 CB *CG2 HG23 1.1108 110.7100 -119.5500 111.2300 1.1098 - -RESI ALAD 0.00 ! Alanine dipeptide -GROUP -ATOM CL CT3 -0.27 -ATOM HL1 HA3 0.09 -ATOM HL2 HA3 0.09 -ATOM HL3 HA3 0.09 -GROUP -ATOM CLP C 0.51 -ATOM OL O -0.51 -GROUP -ATOM NL NH1 -0.47 -ATOM HL H 0.31 -ATOM CA CT1 0.07 -ATOM HA HB1 0.09 -GROUP -ATOM CB CT3 -0.27 ! HL1 OL OR HR1 -ATOM HB1 HA3 0.09 ! \ || HL HA || HR / -ATOM HB2 HA3 0.09 ! \ || | | || | / -ATOM HB3 HA3 0.09 ! HL2---CL--CLP--NL--CA--CRP--NR---CR---HR2 -GROUP ! / | \ -ATOM CRP C 0.51 ! / HB1--CB--HB3 \ -ATOM OR O -0.51 ! HL3 | HR3 -GROUP ! HB2 -ATOM NR NH1 -0.47 -ATOM HR H 0.31 -ATOM CR CT3 -0.11 -ATOM HR1 HA3 0.09 -ATOM HR2 HA3 0.09 -ATOM HR3 HA3 0.09 - -BOND CL CLP CLP NL NL CA -BOND CA CRP CRP NR NR CR -DOUBLE CLP OL CRP OR -BOND NL HL NR HR -BOND CA HA CA CB -BOND CL HL1 CL HL2 CL HL3 -BOND CB HB1 CB HB2 CB HB3 -BOND CR HR1 CR HR2 CR HR3 -IMPR CLP CL NL OL NL CLP CA HL -IMPR CRP CA NR OR NR CRP CR HR - -CMAP CLP NL CA CRP NL CA CRP NR - -ic clp nl ca crp 0.0 0.0 180.0 0.0 0.0 ! Phi -ic ca clp *nl hl 0.0 0.0 180.0 0.0 0.0 -ic hl nl ca crp 0.0 0.0 0.0 0.0 0.0 -ic nl ca crp nr 0.0 0.0 180.0 0.0 0.0 ! Psi -ic ca nr *crp or 0.0 0.0 180.0 0.0 0.0 -ic nl ca crp or 0.0 0.0 0.0 0.0 0.0 -ic cl clp nl ca 0.0 0.0 180.0 0.0 0.0 ! Omega Left -ic nl cl *clp ol 0.0 0.0 180.0 0.0 0.0 -ic ol clp nl ca 0.0 0.0 0.0 0.0 0.0 -ic ca crp nr cr 0.0 0.0 180.0 0.0 0.0 ! Omega Right -ic crp cr *nr hr 0.0 0.0 180.0 0.0 0.0 -ic ca crp nr hr 0.0 0.0 180.0 0.0 0.0 -ic nl crp *ca ha 0.0 0.0 240.0 0.0 0.0 -ic nl crp *ca cb 0.0 0.0 120.0 0.0 0.0 -ic hl1 cl clp nl 0.0 0.0 180.0 0.0 0.0 -ic hl2 cl clp nl 0.0 0.0 60.0 0.0 0.0 -ic hl3 cl clp ol 0.0 0.0 120.0 0.0 0.0 -ic ha ca cb hb1 0.0 0.0 180.0 0.0 0.0 -ic nl ca cb hb2 0.0 0.0 180.0 0.0 0.0 -ic crp ca cb hb3 0.0 0.0 180.0 0.0 0.0 -ic crp nr cr hr1 0.0 0.0 180.0 0.0 0.0 -ic crp nr cr hr2 0.0 0.0 60.0 0.0 0.0 -ic hr nr cr hr3 0.0 0.0 120.0 0.0 0.0 -ic ca clp *nl hl 0.0 0.0 180.0 0.0 0.0 -ic ca nr *crp or 0.0 0.0 180.0 0.0 0.0 -ic hb1 hb2 *cb hb3 0.0 0.0 120.0 0.0 0.0 -ic hl1 hl2 *cl hl3 0.0 0.0 240.0 0.0 0.0 -ic hr1 hr2 *cr hr3 0.0 0.0 240.0 0.0 0.0 -ic ha ca nl hl 0.0 0.0 240.0 0.0 0.0 -patch first none last none - -PRES NTER 1.00 ! standard N-terminus -GROUP ! use in generate statement -ATOM N NH3 -0.30 ! -ATOM HT1 HC 0.33 ! HT1 -ATOM HT2 HC 0.33 ! (+)/ -ATOM HT3 HC 0.33 ! --CA--N--HT2 -ATOM CA CT1 0.21 ! | \ -ATOM HA HB1 0.10 ! HA HT3 -DELETE ATOM HN -BOND HT1 N HT2 N HT3 N -DONOR HT1 N -DONOR HT2 N -DONOR HT3 N -IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 -IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 - -PRES GLYP 1.00 ! Glycine N-terminus -GROUP ! use in generate statement -ATOM N NH3 -0.30 ! -ATOM HT1 HC 0.33 ! HA1 HT1 -ATOM HT2 HC 0.33 ! | (+)/ -ATOM HT3 HC 0.33 ! --CA--N--HT2 -ATOM CA CT2 0.13 ! | \ -ATOM HA1 HB2 0.09 ! HA2 HT3 -ATOM HA2 HB2 0.09 ! -DELETE ATOM HN -BOND HT1 N HT2 N HT3 N -DONOR HT1 N -DONOR HT2 N -DONOR HT3 N -IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 -IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 - -PRES PROP 1.00 ! Proline N-Terminal -GROUP ! use in generate statement -ATOM N NP -0.07 ! HA -ATOM HN1 HC 0.24 ! | -ATOM HN2 HC 0.24 ! -CA HN1 -ATOM CD CP3 0.16 ! / \ / -ATOM HD1 HA2 0.09 ! N(+) -ATOM HD2 HA2 0.09 ! / \ -ATOM CA CP1 0.16 ! -CD HN2 -ATOM HA HB1 0.09 ! | \ -BOND HN1 N HN2 N ! HD1 HD2 -DONOR HN1 N -DONOR HN2 N -IC HN1 CA *N CD 0.0000 0.0000 120.0000 0.0000 0.0000 -IC HN2 CA *N HN1 0.0000 0.0000 120.0000 0.0000 0.0000 - -PRES ACE 0.00 ! acetylated N-terminus - ! do NOT use to create dipeptides, see ACED -GROUP ! use in generate statement -ATOM CAY CT3 -0.27 ! -ATOM HY1 HA3 0.09 ! HY1 HY2 HY3 -ATOM HY2 HA3 0.09 ! \ | / -ATOM HY3 HA3 0.09 ! CAY -GROUP ! | -ATOM CY C 0.51 ! CY=OY -ATOM OY O -0.51 ! | - ! -BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3 -DOUBLE OY CY -IMPR CY CAY N OY -IMPR N CY CA HN -CMAP CY N CA C N CA C +N -ACCEPTOR OY CY -IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC CY CA *N HN 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 - -PRES ACED 0.00 ! acetylated N-terminus (to create dipeptide) -GROUP ! use in generate statement -ATOM CAY CT3 -0.27 ! -ATOM HY1 HA3 0.09 ! HY1 HY2 HY3 -ATOM HY2 HA3 0.09 ! \ | / -ATOM HY3 HA3 0.09 ! CAY -GROUP ! | -ATOM CY C 0.51 ! CY=OY -ATOM OY O -0.51 ! | - ! -BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3 -DOUBLE OY CY -IMPR CY CAY N OY -IMPR N CY CA HN -CMAP CY N CA C N CA C NT -ACCEPTOR OY CY -IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC CY CA *N HN 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 - -PRES ACP 0.00 ! acetylated N-terminus for proline - ! do NOT use to create dipeptide, see ACPD -GROUP ! use in generate statement -ATOM CAY CT3 -0.27 ! -ATOM HY1 HA3 0.09 ! HY1 HY2 HY3 -ATOM HY2 HA3 0.09 ! \ | / -ATOM HY3 HA3 0.09 ! CAY -GROUP ! | -ATOM CY C 0.51 ! CY=OY -ATOM OY O -0.51 ! | - ! -BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3 -DOUBLE OY CY -IMPR CY CAY N OY -IMPR N CY CA CD -CMAP CY N CA C N CA C +N -ACCEPTOR OY CY -IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC CY CA *N CD 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 - -PRES ACPD 0.00 ! acetylated N-terminus for proline (to create dipeptide) -GROUP ! use in generate statement -ATOM CAY CT3 -0.27 ! -ATOM HY1 HA3 0.09 ! HY1 HY2 HY3 -ATOM HY2 HA3 0.09 ! \ | / -ATOM HY3 HA3 0.09 ! CAY -GROUP ! | -ATOM CY C 0.51 ! CY=OY -ATOM OY O -0.51 ! | - ! -BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3 -DOUBLE OY CY -IMPR CY CAY N OY -IMPR N CY CA CD -CMAP CY N CA C N CA C NT -ACCEPTOR OY CY -IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC CY CA *N CD 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 - -PRES NNEU 0.00 ! neutral N-terminus; charges from LSN -GROUP ! use in generate statement -ATOM N NH2 -0.96 ! -ATOM HT1 H 0.34 ! HT1 -ATOM HT2 H 0.34 ! / - ! --CA--N--HT2 -ATOM CA CT1 0.19 ! | ! change to CT2 for neutral N terminal glycine -ATOM HA HB1 0.09 ! HA ! change to HA1 and HB2 and add HA2 atom for N terminal glycine -DELETE ATOM HN -BOND HT1 N HT2 N -DONOR HT1 N -DONOR HT2 N -IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 - -PRES CTER -1.00 ! standard C-terminus -GROUP ! use in generate statement -ATOM C CC 0.34 ! OT2(-) -ATOM OT1 OC -0.67 ! / -ATOM OT2 OC -0.67 ! -C -DELETE ATOM O ! \\ -BOND C OT2 ! OT1 -DOUBLE C OT1 -IMPR C CA OT2 OT1 -ACCEPTOR OT1 C -ACCEPTOR OT2 C -IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 - -PRES CNEU 0.00 ! protonated (neutral) C-terminu, charges from ASPP -GROUP ! use in generate statement; C reduced to balance charges -ATOM C CD 0.72 ! OT2-HT2 -ATOM OT1 OB -0.55 ! / -ATOM OT2 OH1 -0.61 ! -C -ATOM HT2 H 0.44 ! \\ -DELETE ATOM O ! OT1 -BOND C OT2 OT2 HT2 -DOUBLE C OT1 -IMPR C CA OT2 OT1 -ACCEPTOR OT1 C -ACCEPTOR OT2 C -IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA C OT2 HT2 0.0000 0.0000 180.0000 0.0000 0.0000 - -PRES CTP 0.00 ! protonated C-terminus -GROUP ! use in generate statement -ATOM C CD 0.72 ! OT2--HT2 -ATOM OT1 OB -0.55 ! / -ATOM OT2 OH1 -0.61 ! -C -ATOM HT2 H 0.44 ! \\ -DELETE ATOM O ! OT1 -BOND C OT2 OT2 HT2 ! -DOUBLE C OT1 -IMPR C CA OT2 OT1 -ACCEPTOR OT1 C -IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA C OT2 HT2 0.0000 0.0000 180.0000 0.0000 0.0000 - -PRES CT1 0.00 ! methylated C-terminus from methyl acetate -GROUP ! use in generate statement -ATOM N NH1 -0.47 ! don't use with Gly or Pro -ATOM HN H 0.31 ! OT1 -ATOM CA CT1 0.17 ! | // -ATOM HA HB1 0.09 ! -N--CA--C HT1 -ATOM C CD 0.63 ! | | \ / -ATOM OT1 OB -0.52 ! HN HA OT2--CT--HT2 -ATOM OT2 OS -0.34 ! \ -ATOM CT CT3 -0.14 ! HT3 -ATOM HT1 HA3 0.09 ! -ATOM HT2 HA3 0.09 ! -ATOM HT3 HA3 0.09 ! -DELETE ATOM O -BOND C OT2 OT2 CT -BOND CT HT1 CT HT2 CT HT3 -DOUBLE C OT1 -IMPR C CA OT2 OT1 -ACCEPTOR OT1 C -ACCEPTOR OT2 C -IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA C OT2 CT 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C OT2 CT HT1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C OT2 CT HT2 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C OT2 CT HT3 0.0000 0.0000 240.0000 0.0000 0.0000 - -PRES CT2 0.00 ! amidated C-terminus -GROUP ! use in generate statement -ATOM C CC 0.55 ! -ATOM O O -0.55 ! | -GROUP ! O=C -ATOM NT NH2 -0.62 ! | -ATOM HT1 H 0.32 ! NT -ATOM HT2 H 0.30 ! / \ -BOND C NT ! HT1 HT2 (HT1 is cis to O) -BOND NT HT1 NT HT2 ! -IMPR C NT CA O C CA NT O -IMPR NT C HT1 HT2 NT C HT2 HT1 -DONOR HT1 NT -DONOR HT2 NT -IC N CA C O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NT CA *C O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA C NT HT1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC HT1 C *NT HT2 0.0000 0.0000 180.0000 0.0000 0.0000 - -PRES CT3 0.00 ! N-Methylamide C-terminus -GROUP ! use in generate statement -ATOM C C 0.51 ! -ATOM O O -0.51 ! | -GROUP ! C=O -ATOM NT NH1 -0.47 ! | -ATOM HNT H 0.31 ! NT-HNT -ATOM CAT CT3 -0.11 ! | -ATOM HT1 HA3 0.09 ! HT1-CAT-HT3 -ATOM HT2 HA3 0.09 ! | -ATOM HT3 HA3 0.09 ! HT2 - ! -BOND C NT NT HNT NT CAT CAT HT1 CAT HT2 CAT HT3 -IMPR NT C CAT HNT C CA NT O -CMAP -C N CA C N CA C NT -!CMAP CY N CA C N CA C NT -DONOR HNT NT -IC N CA C NT 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NT CA *C O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C CAT *NT HNT 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA C NT CAT 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C NT CAT HT1 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C NT CAT HT2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C NT CAT HT3 0.0000 0.0000 -60.0000 0.0000 0.0000 - -PRES ASPP 0.00 ! patch for protonated aspartic acid, proton on od2 - ! via acetic acid, use in a patch statement and - ! follow with AUTOgenerate ANGLes DIHEdrals command -GROUP -ATOM CB CT2 -0.21 ! -ATOM HB1 HA2 0.09 ! HB1 OD1 -ATOM HB2 HA2 0.09 ! | // -ATOM CG CD 0.75 ! -CB--CG -ATOM OD1 OB -0.55 ! | \ -ATOM OD2 OH1 -0.61 ! HB2 OD2-HD2 -ATOM HD2 H 0.44 ! -BOND OD2 HD2 -DONOR HD2 OD2 -IC HD2 OD2 CG OD1 0.0000 0.0000 0.0000 0.0000 0.0000 - -PRES GLUP 0.00 ! patch for protonated glutamic acid, proton on oe2 - ! via acetic acid, use in a patch statement and - ! follow with AUTOgenerate ANGLes DIHEdrals command -GROUP -ATOM CG CT2 -0.21 ! -ATOM HG1 HA2 0.09 ! HG1 OE1 -ATOM HG2 HA2 0.09 ! | // -ATOM CD CD 0.75 ! -CG--CD -ATOM OE1 OB -0.55 ! | \ -ATOM OE2 OH1 -0.61 ! HG2 OE2-HE2 -ATOM HE2 H 0.44 ! -BOND OE2 HE2 -DONOR HE2 OE2 -IC HE2 OE2 CD OE1 0.0000 0.0000 0.0000 0.0000 0.0000 - -PRES LSN 0.00 ! patch for neutral lysine based on methylamine - ! use in a patch statement - ! follow with AUTOgenerate ANGLes DIHEdrals command -!delete atom and reassign charges -DELETE ATOM HZ3 -GROUP -ATOM CE CT2 0.13 -ATOM HE1 HA2 0.075 -ATOM HE2 HA2 0.075 -ATOM NZ NH2 -0.96 -ATOM HZ1 HC 0.34 -ATOM HZ2 HC 0.34 - -RESI CYM -1.00 ! Thiolate form based on RESI MES1 & ES1 (adm jr.) - ! in toppar_*_prot_model.str -! Foloppe, N., J. Sagemark, K. Nordstrand, K.D. Berndt, and L. Nilsson -! (2001). J. Mol. Biol. 310:449-470. -! Ported to CHARMM36 by kevo and beta hydrogens changed -! from HA to HA2 based on other AA and RESI ES1 -GROUP -ATOM N NH1 -0.47 ! | -ATOM HN H 0.31 ! HN-N -ATOM CA CT1 0.07 ! | HB1 -ATOM HA HB1 0.09 ! | | - -GROUP ! HA-CA--CB--SG (thiolate) -ATOM CB CS -0.38 ! | | -ATOM HB1 HA2 0.09 ! | HB2 -ATOM HB2 HA2 0.09 ! O=C -ATOM SG SS -0.80 ! | -GROUP -ATOM C C 0.51 -ATOM O O -0.51 -BOND CB CA SG CB N HN N CA -BOND O C C CA C +N CA HA CB HB1 CB HB2 -IMPR N -C CA HN C CA +N O -CMAP -C N CA C N CA C +N -DONOR HN N -ACCEPTOR O C -! IC table copied by kevo from RESI CYS -IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982 -IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202 -IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498 -IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306 -IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548 -IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584 -IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837 -IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359 -IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134 -IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124 - -PRES CYSD -1.00 ! patch to deprotonate cysteine by kevo -DELETE ATOM HG1 ! from RESI ES1 in toppar_*_prot_model.str -ATOM CB CS -0.38 -ATOM HB1 HA2 0.09 -ATOM HB2 HA2 0.09 -ATOM SG SS -0.80 -! That's all, folks! Doesn't even need AUTOgenerate. - -PRES SERD -1.00 ! patch to deprotonate serine by kevo -DELETE ATOM HG1 ! from RESI ETO in toppar_*_prot_model.str -ATOM CB CT2 -0.30 -ATOM HB1 HA2 0.11 -ATOM HB2 HA2 0.11 -ATOM OG OC -0.92 -! That's all, folks! Doesn't even need AUTOgenerate. - -PRES LINK 0.00 ! linkage for IMAGES or for joining segments - ! 1 refers to previous (N terminal) - ! 2 refers to next (C terminal) - ! use in a patch statement - ! follow with AUTOgenerate ANGLes DIHEdrals command -BOND 1C 2N -!the need for the explicit specification of angles and dihedrals in -!patches linking images has not been tested -!ANGLE 1C 2N 2CA 1CA 1C 2N -!ANGLE 1O 1C 2N 1C 2N 2HN -!DIHE 1C 2N 2CA 2C 1C 2N 2CA 2HA 1C 2N 2CA 2CB -!DIHE 1HA 1CA 1C 2N 1N 1CA 1C 2N 1CB 1CA 1C 2N -!DIHE 1CA 1C 2N 2HN 1CA 1C 2N 2CA -!DIHE 1O 1C 2N 2HN 1O 1C 2N 2CA -IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O -IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000 - -PRES DISU -0.36 ! patch for disulfides. Patch must be 1-CYS and 2-CYS. - ! use in a patch statement - ! follow with AUTOgenerate ANGLes DIHEdrals command -GROUP -ATOM 1CB CT2 -0.10 ! -ATOM 1SG SM -0.08 ! 2SG--2CB-- -GROUP ! / -ATOM 2SG SM -0.08 ! -1CB--1SG -ATOM 2CB CT2 -0.10 ! -DELETE ATOM 1HG1 -DELETE ATOM 2HG1 -BOND 1SG 2SG -IC 1CA 1CB 1SG 2SG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1CB 1SG 2SG 2CB 0.0000 0.0000 90.0000 0.0000 0.0000 -IC 1SG 2SG 2CB 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 - -PRES HS2 0.00 ! Patch for neutral His, move proton from ND1 to NE2 - ! use in a patch statement - ! follow with AUTOgenerate ANGLes DIHEdrals command -GROUP -ATOM CE1 CPH2 0.25 ! HE1 -ATOM HE1 HR1 0.13 ! / -ATOM ND1 NR2 -0.70 ! HB1 ND1--CE1 -ATOM CG CPH1 0.22 ! | / | -ATOM CB CT2 -0.08 ! -CB--CG | -ATOM HB1 HA2 0.09 ! | \ | -ATOM HB2 HA2 0.09 ! HB2 CD2--NE2 -GROUP ! | \ -ATOM NE2 NR1 -0.36 ! HD2 HE2 -ATOM HE2 H 0.32 -ATOM CD2 CPH1 -0.05 -ATOM HD2 HR3 0.09 -DELETE ATOM HD1 -DELETE ACCE NE2 -BOND NE2 HE2 -IMPR NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2 -DONOR HE2 NE2 -ACCEPTOR ND1 -IC CE1 CD2 *NE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 - -! patches for cyclic peptides -PRES LIG1 0.00000 ! linkage for cyclic peptide - ! 1 refers to the C terminus which is a glycine - ! 2 refers to the N terminus - ! use in a patch statement, perform initial - ! generation using first NONE last NONE - ! follow with AUTOgenerate ANGLes DIHEdrals command -BOND 1C 2N -IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O -IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000 - -PRES LIG2 0.00000 ! linkage for cyclic peptide - ! 1 refers to the C terminus - ! 2 refers to the N terminus which is a glycine - ! use in a patch statement, perform initial - ! generation using first NONE last NONE - ! follow with AUTOgenerate ANGLes DIHEdrals command -BOND 1C 2N -IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O -IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000 - -PRES LIG3 0.00000 ! linkage for cyclic peptide - ! 1 refers to the C terminus which is a glycine - ! 2 refers to the N terminus which is a glycine - ! use in a patch statement, perform initial - ! generation using first NONE last NONE - ! follow with AUTOgenerate ANGLes DIHEdrals command -BOND 1C 2N -IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O -IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000 - - -* \\\\\\\ CHARMM36 All-Hydrogen Lipid Topology File /////// -* All comments and questions should be submitted to the -* parameter forum at the CHARMM website: www.charmm.org -* -36 1 - -!NOTE: Reordering of atoms in the choline region of the PC lipids as -!requried for the domain decomposition code in CHARMM. This will not -!change the energies/forces, but PSFs generated with the previous -!lipid toppar files may not work. To overcome this a toppar stream -!file, toppar_all36_lipid_orig_pc_atom_order.str, has been created -!which contains the original atom ordering. August 2012 -! - -!references -! -!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph -!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor -!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of -!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six -!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843 -! -! PUFA Modifications -!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving -!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B. -!2012 ASAP http://dx.doi.org/10.1021/jp304056p - -!Atom nomenclature is based on that of Sundaralingan, M., -!Ann. N.Y. Acad. Sci. USA, 195:324-355, 1972 -!see lipid_convert.tgz for information on nomenclature conversion -!Renaming of atom types by Rick Venable due to switching to the -!nomenclature of Sundaralingan, M., Ann. N.Y. Acad. Sci. USA, -!195:324-355, 1972 -! -!1) toppar_all36_lipid_oldxopc.str -!2) convert_lipid_c27_c36_xopc.str -! -!The above stream files have 1) the old definitions of DOPC -!and POPC, which replace the new definitions when used. The second -!stream file does a RENAME conversion, which allows old coord sets to -!be updated to the new "all36_lipid" convention. - -MASS 136 HL 1.008000 H ! polar H (equivalent to protein H) -MASS 137 HCL 1.008000 H ! charged H for PE (equivalent to protein HC) -MASS 138 HOL 1.008000 H ! Nucleic acid phosphate hydroxyl proton -MASS 139 HAL1 1.008000 H ! alphatic proton -MASS 140 HAL2 1.008000 H ! alphatic proton -MASS 141 HAL3 1.008000 H ! alphatic proton -MASS 142 HEL1 1.008000 H ! for alkene; RHC=CR -MASS 143 HEL2 1.008000 H ! for alkene; H2C=CR. Currently unused. -MASS 144 HBL 1.008000 H ! POPS SER backbone H -MASS 145 CL 12.011000 C ! carbonyl C (acetic acid/methyl acetate) -MASS 146 CTL1 12.011000 C ! sp3 carbon with 1 H (-CH1-) -MASS 147 CTL2 12.011000 C ! carbon of methylene group (-CH2-) -MASS 148 CTL3 12.011000 C ! carbon of methyl group (-CH3) -MASS 149 CTL5 12.011000 C ! carbon of methyl group (-CH3) for tetramethylammonium -MASS 150 CEL1 12.011000 C ! for alkene; RHC=CR -MASS 151 CEL2 12.011000 C ! for alkene; H2C=CR. Currently unused. -MASS 152 CCL 12.011000 C ! for POPS -MASS 153 NTL 14.007000 N ! ammonium nitrogen -MASS 154 NH3L 14.007000 N ! nitrogen phosphatidylethanolamine -MASS 155 OBL 15.999400 O ! acetic acid carboxyl oxygen (e. to protein OB) -MASS 156 OCL 15.999400 O ! acetate oxygen -MASS 157 OSL 15.999400 O ! ester oxygen -MASS 158 O2L 15.999400 O ! Nucleic acid =O in phosphate or sulfate -MASS 159 OHL 15.999400 O ! Nucleic acid phosphate hydroxyl oxygen -MASS 160 OSLP 15.999400 O ! Phosphate oxygen, to avoid conflict with methylacetate type O -MASS 161 PL 30.974000 P ! phosphorus -MASS 162 SL 32.060000 S ! Sulfate sulfur -MASS 163 CRL1 12.011000 C ! sp3 carbon with 1 H on a ring (-CH1-) for sterols -MASS 164 CRL2 12.011000 C ! carbon of methylene group on a ring (-CH2-) for sterols - -DEFA FIRS none LAST none -AUTOGENERATE ANGLES DIHEDRALS - -RESI LPPC 0.00 ! deoxylysophosphatidylcholine -! Polar Head and glycerol backbone -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C13 CTL5 -0.35 ! H15A-C15-H15C -ATOM H13A HL 0.25 ! | -ATOM H13B HL 0.25 ! H13B | H14A -ATOM H13C HL 0.25 ! | | | -ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) -ATOM H14A HL 0.25 ! | | | -ATOM H14B HL 0.25 ! H13C | H14C -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! | alpha6 -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -ATOM C12 CTL2 -0.10 ! H12A--C12---H12B -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! | -GROUP ! alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL2 -0.18 ! HR---C2----HS -ATOM HS HAL2 0.09 ! | -ATOM HR HAL2 0.09 ! | -GROUP ! | -ATOM C3 CTL2 0.08 ! HX---C3---HY -ATOM HX HAL2 0.09 ! | -ATOM HY HAL2 0.09 ! | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL3 -0.27 ! | -ATOM H12X HAL3 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL3 0.09 ! | -ATOM H12Z HAL3 0.09 ! H12Z - ! -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 HR C2 C3 -BOND C3 HX C3 HY C3 O31 - -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 H12Z - -IMPR C31 O31 C32 O32 - -!IC table from IC generated, minimized geometry -IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532 -IC C13 C12 *N C14 1.5007 109.16 118.95 109.93 1.4962 -IC C13 C12 *N C15 1.5007 109.16 -118.66 109.79 1.4970 -IC C12 N C13 H13A 1.5283 109.16 -176.25 113.90 1.0739 -IC H13A N *C13 H13B 1.0739 113.90 -125.02 111.72 1.0902 -IC H13A N *C13 H13C 1.0739 113.90 122.64 109.30 1.0955 -IC C12 N C14 H14A 1.5283 109.93 -59.08 109.81 1.0869 -IC H14A N *C14 H14B 1.0869 109.81 -118.79 110.87 1.0821 -IC H14A N *C14 H14C 1.0869 109.81 119.79 111.30 1.0813 -IC C12 N C15 H15A 1.5283 109.79 177.61 111.54 1.0806 -IC H15A N *C15 H15B 1.0806 111.54 -118.99 108.75 1.0881 -IC H15A N *C15 H15C 1.0806 111.54 122.56 111.42 1.0805 -IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532 -IC C11 N *C12 H12A 1.5532 118.01 -118.57 109.22 1.0958 -IC H12A N *C12 H12B 1.0958 109.22 -116.61 110.32 1.0792 -IC N C12 C11 O12 1.5283 118.01 -64.38 111.82 1.4242 -IC O12 C12 *C11 H11A 1.4242 111.82 -122.02 109.25 1.1168 -IC H11A C12 *C11 H11B 1.1168 109.25 -116.56 110.01 1.1107 -IC C12 C11 O12 P 1.5532 111.82 -63.93 119.44 1.5956 -IC C11 O12 P O11 1.4242 119.44 -108.05 103.40 1.5764 -IC O11 O12 *P O13 1.5764 103.40 -117.37 105.77 1.4773 -IC O11 O12 *P O14 1.5764 103.40 117.10 108.18 1.4806 -IC O12 P O11 C1 1.5956 103.40 -60.59 122.33 1.4218 -IC P O11 C1 C2 1.5764 122.33 128.18 108.48 1.5345 -IC C2 O11 *C1 HA 1.5345 108.48 -121.51 113.56 1.1178 -IC HA O11 *C1 HB 1.1178 113.56 -119.54 108.81 1.1133 -IC O11 C1 C2 C3 1.4218 108.48 -69.15 113.12 1.5322 -IC C3 C1 *C2 HS 1.5322 113.12 -121.29 109.24 1.1115 -IC HS C1 *C2 HR 1.1115 109.24 -117.52 108.27 1.1121 -IC C1 C2 C3 O31 1.5345 113.12 -65.92 107.84 1.4362 -IC O31 C2 *C3 HX 1.4362 107.84 -120.29 109.69 1.1138 -IC HX C2 *C3 HY 1.1138 109.69 -118.31 108.07 1.1170 -IC C2 C3 O31 C31 1.5322 107.84 166.14 114.22 1.3189 -IC C3 O31 C31 C32 1.4362 114.22 -174.70 108.67 1.5288 -IC C32 O31 *C31 O32 1.5288 108.67 -179.80 126.24 1.2203 -IC O31 C31 C32 C33 1.3189 108.67 -167.94 112.47 1.5443 -IC C33 C31 *C32 H2X 1.5443 112.47 -121.71 107.41 1.1092 -IC H2X C31 *C32 H2Y 1.1092 107.41 -116.85 107.91 1.1098 -IC C31 C32 C33 C34 1.5288 112.47 179.46 112.33 1.5340 -IC C34 C32 *C33 H3X 1.5340 112.33 -120.43 109.16 1.1152 -IC H3X C32 *C33 H3Y 1.1152 109.16 -117.67 110.02 1.1133 -IC C32 C33 C34 C35 1.5443 112.33 -176.69 112.31 1.5344 -IC C35 C33 *C34 H4X 1.5344 112.31 -122.05 109.68 1.1126 -IC H4X C33 *C34 H4Y 1.1126 109.68 -117.48 108.87 1.1140 -IC C33 C34 C35 C36 1.5340 112.31 175.27 112.83 1.5344 -IC C36 C34 *C35 H5X 1.5344 112.83 -120.53 108.69 1.1140 -IC H5X C34 *C35 H5Y 1.1140 108.69 -117.22 109.46 1.1123 -IC C34 C35 C36 C37 1.5344 112.83 -177.21 112.46 1.5347 -IC C37 C35 *C36 H6X 1.5347 112.46 -121.92 109.58 1.1126 -IC H6X C35 *C36 H6Y 1.1126 109.58 -117.43 108.81 1.1138 -IC C35 C36 C37 C38 1.5344 112.46 176.32 112.59 1.5343 -IC C38 C36 *C37 H7X 1.5343 112.59 -120.81 108.90 1.1137 -IC H7X C36 *C37 H7Y 1.1137 108.90 -117.41 109.31 1.1128 -IC C36 C37 C38 C39 1.5347 112.59 -178.70 112.72 1.5347 -IC C39 C37 *C38 H8X 1.5347 112.72 -121.68 109.25 1.1130 -IC H8X C37 *C38 H8Y 1.1130 109.25 -117.35 108.93 1.1136 -IC C37 C38 C39 C310 1.5343 112.72 179.00 112.44 1.5346 -IC C310 C38 *C39 H9X 1.5346 112.44 -121.08 109.08 1.1133 -IC H9X C38 *C39 H9Y 1.1133 109.08 -117.47 109.24 1.1129 -IC C38 C39 C310 C311 1.5347 112.44 -179.02 112.83 1.5338 -IC C311 C39 *C310 H10X 1.5338 112.83 -121.47 109.09 1.1131 -IC H10X C39 *C310 H10Y 1.1131 109.09 -117.30 109.04 1.1134 -IC C39 C310 C311 C312 1.5346 112.83 -179.46 113.19 1.5308 -IC C312 C310 *C311 H11X 1.5308 113.19 -121.59 108.75 1.1142 -IC H11X C310 *C311 H11Y 1.1142 108.75 -116.77 108.84 1.1140 -IC C310 C311 C312 H12X 1.5338 113.19 60.40 110.44 1.1113 -IC H12X C311 *C312 H12Y 1.1113 110.44 -119.80 110.43 1.1114 -IC H12X C311 *C312 H12Z 1.1113 110.44 120.09 110.66 1.1113 - -RESI DLPC 0.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylcholine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - N(CH3)3 -! -! Polar Head and glycerol backbone -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C13 CTL5 -0.35 ! H15A-C15-H15C -ATOM H13A HL 0.25 ! | -ATOM H13B HL 0.25 ! H13B | H14A -ATOM H13C HL 0.25 ! | | | -ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) -ATOM H14A HL 0.25 ! | | | -ATOM H14B HL 0.25 ! H13C | H14C -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! | alpha6 -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -ATOM C12 CTL2 -0.10 ! H12A--C12---H12B -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! | -GROUP ! alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL3 -0.27 ! | -ATOM H12R HAL3 0.09 ! H12R---C212--H12S | -ATOM H12S HAL3 0.09 ! | -ATOM H12T HAL3 0.09 ! H12T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL3 -0.27 ! | -ATOM H12X HAL3 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL3 0.09 ! | -ATOM H12Z HAL3 0.09 ! H12Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 H12T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 H12Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 N C12 C11 1.4966 111.24 166.28 118.98 1.5540 -IC C13 C12 *N C14 1.4966 111.24 -121.31 109.70 1.5014 -IC C13 C12 *N C15 1.4966 111.24 120.39 109.59 1.5032 -IC C12 N C13 H13A 1.5282 111.24 -61.73 111.02 1.0824 -IC H13A N *C13 H13B 1.0824 111.02 -119.31 110.03 1.0843 -IC H13A N *C13 H13C 1.0824 111.02 121.33 110.99 1.0825 -IC C12 N C14 H14A 1.5282 109.70 -175.08 112.24 1.0791 -IC H14A N *C14 H14B 1.0791 112.24 -124.93 112.61 1.0781 -IC H14A N *C14 H14C 1.0791 112.24 117.38 109.50 1.0986 -IC C12 N C15 H15A 1.5282 109.59 -61.54 112.73 1.0781 -IC H15A N *C15 H15B 1.0781 112.73 -124.99 112.40 1.0795 -IC H15A N *C15 H15C 1.0781 112.73 117.76 109.79 1.0975 -IC C11 N *C12 H12A 1.5540 118.98 -122.28 108.97 1.0812 -IC H12A N *C12 H12B 1.0812 108.97 -117.10 108.29 1.0835 -IC N C12 C11 O12 1.5282 118.98 60.04 111.29 1.4211 -IC O12 C12 *C11 H11A 1.4211 111.29 -126.93 110.16 1.1157 -IC H11A C12 *C11 H11B 1.1157 110.16 -114.93 108.04 1.1136 -IC C12 C11 O12 P 1.5540 111.29 -112.41 123.03 1.5867 -IC C11 O12 P O11 1.4211 123.03 -112.11 102.86 1.5750 -IC O11 O12 *P O13 1.5750 102.86 -117.06 105.38 1.4772 -IC O11 O12 *P O14 1.5750 102.86 117.53 108.43 1.4796 -IC O12 P O11 C1 1.5867 102.86 -56.61 121.12 1.4309 -IC P O11 C1 C2 1.5750 121.12 -83.15 112.71 1.5564 -IC C2 O11 *C1 HA 1.5564 112.71 -117.95 107.87 1.1127 -IC HA O11 *C1 HB 1.1127 107.87 -117.85 112.30 1.1145 -IC O11 C1 C2 C3 1.4309 112.71 -172.05 111.41 1.5541 -IC C3 C1 *C2 O21 1.5541 111.41 122.05 108.04 1.4389 -IC C3 C1 *C2 HS 1.5541 111.41 -118.42 106.92 1.1167 -IC C1 C2 O21 C21 1.5564 108.04 158.54 115.01 1.3183 -IC C2 O21 C21 C22 1.4389 115.01 -173.62 109.25 1.5301 -IC C22 O21 *C21 O22 1.5301 109.25 -179.40 126.05 1.2181 -IC O21 C21 C22 C23 1.3183 109.25 -117.90 111.70 1.5446 -IC C23 C21 *C22 H2R 1.5446 111.70 -120.98 107.48 1.1089 -IC H2R C21 *C22 H2S 1.1089 107.48 -117.26 108.89 1.1098 -IC C1 C2 C3 O31 1.5564 111.41 -53.99 110.37 1.4448 -IC O31 C2 *C3 HX 1.4448 110.37 -121.24 109.56 1.1120 -IC HX C2 *C3 HY 1.1120 109.56 -116.88 106.08 1.1171 -IC C2 C3 O31 C31 1.5541 110.37 157.10 114.49 1.3276 -IC C3 O31 C31 C32 1.4448 114.49 -179.05 109.34 1.5276 -IC C32 O31 *C31 O32 1.5276 109.34 178.85 125.77 1.2163 -IC O31 C31 C32 C33 1.3276 109.34 -71.25 112.33 1.5453 -IC C33 C31 *C32 H2X 1.5453 112.33 -121.91 107.83 1.1087 -IC H2X C31 *C32 H2Y 1.1087 107.83 -117.09 107.48 1.1098 -IC C21 C22 C23 C24 1.5301 111.70 174.22 112.39 1.5364 -IC C24 C22 *C23 H3R 1.5364 112.39 -120.52 108.74 1.1143 -IC H3R C22 *C23 H3S 1.1143 108.74 -117.72 109.66 1.1144 -IC C22 C23 C24 C25 1.5446 112.39 176.17 113.71 1.5389 -IC C25 C23 *C24 H4R 1.5389 113.71 -121.29 108.85 1.1139 -IC H4R C23 *C24 H4S 1.1139 108.85 -117.02 108.83 1.1137 -IC C23 C24 C25 C26 1.5364 113.71 58.19 113.57 1.5361 -IC C26 C24 *C25 H5R 1.5361 113.57 -121.29 108.91 1.1134 -IC H5R C24 *C25 H5S 1.1134 108.91 -117.11 108.87 1.1132 -IC C24 C25 C26 C27 1.5389 113.57 178.62 113.16 1.5366 -IC C27 C25 *C26 H6R 1.5366 113.16 -122.19 109.43 1.1127 -IC H6R C25 *C26 H6S 1.1127 109.43 -117.10 108.68 1.1096 -IC C25 C26 C27 C28 1.5361 113.16 174.50 113.47 1.5400 -IC C28 C26 *C27 H7R 1.5400 113.47 -122.95 110.10 1.1120 -IC H7R C26 *C27 H7S 1.1120 110.10 -116.75 107.49 1.1142 -IC C26 C27 C28 C29 1.5366 113.47 -95.83 114.71 1.5424 -IC C29 C27 *C28 H8R 1.5424 114.71 -118.57 107.61 1.1152 -IC H8R C27 *C28 H8S 1.1152 107.61 -116.24 109.93 1.1111 -IC C27 C28 C29 C210 1.5400 114.71 63.13 115.93 1.5407 -IC C210 C28 *C29 H9R 1.5407 115.93 -121.53 108.05 1.1138 -IC H9R C28 *C29 H9S 1.1138 108.05 -115.66 108.55 1.1127 -IC C28 C29 C210 C211 1.5424 115.93 62.76 115.20 1.5388 -IC C211 C29 *C21 H10R 6.0255 16.54 100.54 10.30 5.9276 -IC H10R C29 *C21 H10S 5.9276 10.30 -42.25 16.19 7.2059 -IC C29 C210 C211 C212 1.5407 115.20 64.60 114.34 1.5319 -IC C212 C210 *C21 H11R 7.2454 20.82 -38.90 18.34 5.6305 -IC H11R C210 *C21 H11S 5.6305 18.34 64.37 16.79 5.3167 -IC C210 C211 C212 H12R 1.5388 114.34 -64.54 110.77 1.1107 -IC H12R C211 *C21 H12S 7.9945 7.88 89.82 10.46 7.8159 -IC H12R C211 *C21 H12T 7.9945 7.88 40.24 16.78 7.0865 -IC C31 C32 C33 C34 1.5276 112.33 -71.63 112.59 1.5348 -IC C34 C32 *C33 H3X 1.5348 112.59 -119.64 108.68 1.1142 -IC H3X C32 *C33 H3Y 1.1142 108.68 -117.31 110.23 1.1138 -IC C32 C33 C34 C35 1.5453 112.59 178.52 112.65 1.5353 -IC C35 C33 *C34 H4X 1.5353 112.65 -120.91 109.18 1.1129 -IC H4X C33 *C34 H4Y 1.1129 109.18 -117.55 109.26 1.1133 -IC C33 C34 C35 C36 1.5348 112.65 173.82 114.44 1.5403 -IC C36 C34 *C35 H5X 1.5403 114.44 -121.24 108.76 1.1138 -IC H5X C34 *C35 H5Y 1.1138 108.76 -116.91 108.64 1.1138 -IC C34 C35 C36 C37 1.5353 114.44 58.04 114.79 1.5396 -IC C37 C35 *C36 H6X 1.5396 114.79 -123.72 109.93 1.1120 -IC H6X C35 *C36 H6Y 1.1120 109.93 -116.21 107.23 1.1147 -IC C35 C36 C37 C38 1.5403 114.79 -96.72 113.37 1.5384 -IC C38 C36 *C37 H7X 1.5384 113.37 124.26 109.66 1.1114 -IC H7X C36 *C37 H7Y 1.1114 109.66 116.90 108.33 1.1150 -IC C36 C37 C38 C39 1.5396 113.37 -176.98 113.66 1.5393 -IC C39 C37 *C38 H8X 1.5393 113.66 -123.13 110.21 1.1107 -IC H8X C37 *C38 H8Y 1.1107 110.21 -116.72 108.12 1.1141 -IC C37 C38 C39 C310 1.5384 113.66 -67.32 114.98 1.5412 -IC C310 C38 *C39 H9X 1.5412 114.98 121.99 108.65 1.1131 -IC H9X C38 *C39 H9Y 1.1131 108.65 116.07 108.54 1.1129 -IC C38 C39 C310 C311 1.5393 114.98 -59.10 115.15 1.5391 -IC C311 C39 *C31 H10X 4.3520 21.08 -62.16 20.70 5.5478 -IC H10X C39 *C31 H10Y 5.5478 20.70 44.35 19.66 6.4331 -IC C39 C310 C311 C312 1.5412 115.15 -56.76 114.89 1.5327 -IC C312 C310 *C31 H11X 4.8312 27.76 25.46 5.09 3.4146 -IC H11X C310 *C31 H11Y 3.4146 5.09 -91.07 21.38 4.4060 -IC C310 C311 C312 H12X 1.5391 114.89 -57.58 110.52 1.1109 -IC H12X C311 *C31 H12Y 5.8485 18.17 43.95 25.29 5.0871 -IC H12X C311 *C31 H12Z 5.8485 18.17 0.07 29.12 4.3175 - -RESI DLPE 0.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylethanolamine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL2 0.13 ! | -ATOM H12A HAL2 0.09 ! H12A--C12---H12B -ATOM H12B HAL2 0.09 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL3 -0.27 ! | -ATOM H12R HAL3 0.09 ! H12R---C212--H12S | -ATOM H12S HAL3 0.09 ! | -ATOM H12T HAL3 0.09 ! H12T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL3 -0.27 ! | -ATOM H12X HAL3 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL3 0.09 ! | -ATOM H12Z HAL3 0.09 ! H12Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 H12T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 H12Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.5081 111.59 -73.10 113.26 1.4276 -IC C11 N *C12 H12A 1.5457 111.59 -120.62 107.97 1.1100 -IC HN1 C12 *N HN2 1.0538 110.27 -125.06 113.96 1.0325 -IC HN1 C12 *N HN3 1.0538 110.27 115.83 105.31 1.0629 -IC HN1 N C12 C11 1.0538 110.27 -58.43 111.59 1.5457 -IC H12A N *C12 H12B 1.1100 107.97 -118.48 107.57 1.1089 -IC O12 C12 *C11 H11A 1.4276 113.26 -118.43 107.57 1.1140 -IC H11A C12 *C11 H11B 1.1140 107.57 -115.51 110.35 1.1121 -IC C12 C11 O12 P 1.5457 113.26 73.21 123.11 1.5821 -IC C11 O12 P O11 1.4276 123.11 34.25 100.92 1.5725 -IC O11 O12 *P O13 1.5725 100.92 118.29 112.02 1.4695 -IC O11 O12 *P O14 1.5725 100.92 -108.59 105.98 1.4820 -IC O12 P O11 C1 1.5821 100.92 93.08 123.05 1.4250 -IC P O11 C1 C2 1.5725 123.05 -158.55 108.93 1.5522 -IC C2 O11 *C1 HA 1.5522 108.93 -118.72 109.36 1.1135 -IC HA O11 *C1 HB 1.1135 109.36 -119.33 112.35 1.1156 -IC O11 C1 C2 C3 1.4250 108.93 -50.37 110.31 1.5644 -IC C3 C1 *C2 O21 1.5644 110.31 122.15 109.56 1.4463 !defines S chirality -IC C3 C1 *C2 HS 1.5644 110.31 -116.40 109.18 1.1165 !defines S chirality -IC C1 C2 O21 C21 1.5522 109.56 79.76 113.36 1.3301 -IC C2 O21 C21 C22 1.4463 113.36 -171.78 109.82 1.5286 -IC C22 O21 *C21 O22 1.5286 109.82 179.59 125.69 1.2157 -IC O21 C21 C22 C23 1.3301 109.82 -96.56 112.64 1.5461 -IC C23 C21 *C22 H2R 1.5461 112.64 -119.55 106.22 1.1113 -IC H2R C21 *C22 H2S 1.1113 106.22 -116.80 109.41 1.1071 -IC C1 C2 C3 O31 1.5522 110.31 153.88 112.56 1.4435 -IC O31 C2 *C3 HX 1.4435 112.56 -125.97 110.32 1.1120 -IC HX C2 *C3 HY 1.1120 110.32 -114.28 106.98 1.1128 -IC C2 C3 O31 C31 1.5644 112.56 -90.79 115.60 1.3262 -IC C3 O31 C31 C32 1.4435 115.60 169.19 109.07 1.5269 -IC C32 O31 *C31 O32 1.5269 109.07 -178.13 126.32 1.2224 -IC O31 C31 C32 C33 1.3262 109.07 105.25 113.97 1.5441 -IC C33 C31 *C32 H2X 1.5441 113.97 -122.05 108.45 1.1103 -IC H2X C31 *C32 H2Y 1.1103 108.45 -116.70 107.29 1.1094 -IC C21 C22 C23 C24 1.5286 112.64 72.21 112.51 1.5338 -IC C24 C22 *C23 H3R 1.5338 112.51 -123.50 110.52 1.1136 -IC H3R C22 *C23 H3S 1.1136 110.52 -117.13 108.24 1.1150 -IC C22 C23 C24 C25 1.5461 112.51 173.89 113.24 1.5353 -IC C25 C23 *C24 H4R 1.5353 113.24 -120.86 108.78 1.1132 -IC H4R C23 *C24 H4S 1.1132 108.78 -117.56 109.21 1.1134 -IC C23 C24 C25 C26 1.5338 113.24 -179.11 112.15 1.5349 -IC C26 C24 *C25 H5R 1.5349 112.15 -121.41 109.36 1.1133 -IC H5R C24 *C25 H5S 1.1133 109.36 -117.59 109.16 1.1133 -IC C24 C25 C26 C27 1.5353 112.15 177.84 113.48 1.5342 -IC C27 C25 *C26 H6R 1.5342 113.48 -121.24 108.98 1.1132 -IC H6R C25 *C26 H6S 1.1132 108.98 -117.52 109.02 1.1130 -IC C25 C26 C27 C28 1.5349 113.48 -179.41 112.03 1.5353 -IC C28 C26 *C27 H7R 1.5353 112.03 -121.20 109.25 1.1132 -IC H7R C26 *C27 H7S 1.1132 109.25 -117.63 109.28 1.1130 -IC C26 C27 C28 C29 1.5342 112.03 -179.77 113.13 1.5342 -IC C29 C27 *C28 H8R 1.5342 113.13 -121.43 109.07 1.1131 -IC H8R C27 *C28 H8S 1.1131 109.07 -117.27 109.04 1.1132 -IC C27 C28 C29 C210 1.5353 113.13 -179.80 112.43 1.5353 -IC C210 C28 *C29 H9R 1.5353 112.43 -121.20 109.12 1.1132 -IC H9R C28 *C29 H9S 1.1132 109.12 -117.50 109.24 1.1131 -IC C28 C29 C210 C211 1.5342 112.43 -179.68 112.77 1.5338 -IC C211 C29 *C210 H10R 1.5338 112.77 -121.35 109.16 1.1131 -IC H10R C29 *C210 H10S 1.1131 109.16 -117.35 109.14 1.1132 -IC C29 C210 C211 C212 1.5353 112.77 -179.85 113.38 1.5309 -IC C212 C210 *C211 H11R 1.5309 113.38 -121.68 108.78 1.1141 -IC H11R C210 *C211 H11S 1.1141 108.78 -116.64 108.78 1.1140 -IC C210 C211 C212 H12R 1.5338 113.38 60.06 110.50 1.1112 -IC H12R C211 *C212 H12S 1.1112 110.50 -119.88 110.53 1.1113 -IC H12R C211 *C212 H12T 1.1112 110.50 120.06 110.61 1.1113 -IC C31 C32 C33 C34 1.5269 113.97 -176.87 110.60 1.5345 -IC C34 C32 *C33 H3X 1.5345 110.60 -121.15 110.42 1.1131 -IC H3X C32 *C33 H3Y 1.1131 110.42 -119.02 109.90 1.1145 -IC C32 C33 C34 C35 1.5441 110.60 178.15 113.68 1.5334 -IC C35 C33 *C34 H4X 1.5334 113.68 -121.01 108.74 1.1141 -IC H4X C33 *C34 H4Y 1.1141 108.74 -116.97 109.36 1.1132 -IC C33 C34 C35 C36 1.5345 113.68 -177.06 111.90 1.5350 -IC C36 C34 *C35 H5X 1.5350 111.90 -121.43 109.53 1.1127 -IC H5X C34 *C35 H5Y 1.1127 109.53 -117.89 109.27 1.1134 -IC C34 C35 C36 C37 1.5334 111.90 179.23 112.99 1.5340 -IC C37 C35 *C36 H6X 1.5340 112.99 -121.08 108.94 1.1138 -IC H6X C35 *C36 H6Y 1.1138 108.94 -117.23 109.34 1.1132 -IC C35 C36 C37 C38 1.5350 112.99 -177.88 112.25 1.5344 -IC C38 C36 *C37 H7X 1.5344 112.25 -121.43 109.33 1.1129 -IC H7X C36 *C37 H7Y 1.1129 109.33 -117.59 109.16 1.1132 -IC C36 C37 C38 C39 1.5340 112.25 179.64 112.89 1.5342 -IC C39 C37 *C38 H8X 1.5342 112.89 -121.23 109.02 1.1134 -IC H8X C37 *C38 H8Y 1.1134 109.02 -117.22 109.17 1.1131 -IC C37 C38 C39 C310 1.5344 112.89 -179.25 112.43 1.5347 -IC C310 C38 *C39 H9X 1.5347 112.43 -121.34 109.21 1.1130 -IC H9X C38 *C39 H9Y 1.1130 109.21 -117.49 109.18 1.1132 -IC C38 C39 C310 C311 1.5342 112.43 -179.94 112.73 1.5336 -IC C311 C39 *C310 H10X 1.5336 112.73 -121.36 109.09 1.1132 -IC H10X C39 *C310 H10Y 1.1132 109.09 -117.30 109.12 1.1130 -IC C39 C310 C311 C312 1.5347 112.73 -179.76 113.35 1.5310 -IC C312 C310 *C311 H11X 1.5310 113.35 -121.66 108.73 1.1141 -IC H11X C310 *C311 H11Y 1.1141 108.73 -116.65 108.75 1.1141 -IC C310 C311 C312 H12X 1.5336 113.35 60.17 110.49 1.1114 -IC H12X C311 *C312 H12Y 1.1114 110.49 -119.95 110.51 1.1114 -IC H12X C311 *C312 H12Z 1.1114 110.49 120.02 110.54 1.1114 - -RESI DLPS -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylserine -! -! R1 - CH2 -! | (-) -! R2 - CH CO2 -! | (-) | (+) -! CH2 - PO4 - CH2 - CH - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! | -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 -ATOM H12A HBL 0.10 ! | -GROUP ! | O13A (-) -ATOM C13 CCL 0.34 ! | || -ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B -ATOM O13B OCL -0.67 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL3 -0.27 ! | -ATOM H12R HAL3 0.09 ! H12R---C212--H12S | -ATOM H12S HAL3 0.09 ! | -ATOM H12T HAL3 0.09 ! H12T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL3 -0.27 ! | -ATOM H12X HAL3 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL3 0.09 ! | -ATOM H12Z HAL3 0.09 ! H12Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND O13B C13 C13 C12 -DOUBLE C13 O13A -BOND C12 H12A C12 C11 C1 O11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 H12T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 H12Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.4891 109.93 64.23 111.52 1.4345 -IC N C12 C13 O13B 1.4891 108.78 -175.98 117.97 1.2539 -IC HN1 C12 *N HN2 1.0594 109.33 118.39 102.42 1.0478 -IC HN1 C12 *N HN3 1.0594 109.33 -123.51 111.37 1.0290 -IC HN1 N C12 C11 1.0594 109.33 -16.80 109.93 1.5580 -IC C11 N *C12 C13 1.5580 109.93 -121.84 108.78 1.5424 -IC C13 N *C12 H12A 1.5424 108.78 -117.79 109.18 1.0794 -IC O13B C12 *C13 O13A 1.2539 117.97 178.90 118.13 1.2655 -IC O12 C12 *C11 H11A 1.4345 111.52 -126.26 110.05 1.1169 -IC H11A C12 *C11 H11B 1.1169 110.05 -115.34 107.30 1.1148 -IC C12 C11 O12 P 1.5580 111.52 -99.98 122.21 1.5848 -IC C11 O12 P O11 1.4345 122.21 -55.63 102.29 1.5789 -IC O11 O12 *P O13 1.5789 102.29 -117.49 109.44 1.4730 -IC O11 O12 *P O14 1.5789 102.29 114.26 105.55 1.4828 -IC O12 P O11 C1 1.5848 102.29 -57.27 120.48 1.4322 -IC P O11 C1 C2 1.5789 120.48 -87.79 112.61 1.5559 -IC C2 O11 *C1 HA 1.5559 112.61 -118.54 108.31 1.1125 -IC HA O11 *C1 HB 1.1125 108.31 -117.75 112.02 1.1146 -IC O11 C1 C2 C3 1.4322 112.61 -179.46 111.68 1.5589 -IC C3 C1 *C2 O21 1.5589 111.68 122.72 107.77 1.4403 -IC C3 C1 *C2 HS 1.5589 111.68 -118.15 106.82 1.1170 -IC C1 C2 O21 C21 1.5559 107.77 162.21 115.61 1.3150 -IC C2 O21 C21 C22 1.4403 115.61 -174.15 108.52 1.5308 -IC C22 O21 *C21 O22 1.5308 108.52 -178.93 126.48 1.2177 -IC O21 C21 C22 C23 1.3150 108.52 -161.76 112.30 1.5451 -IC C23 C21 *C22 H2R 1.5451 112.30 -121.50 107.45 1.1092 -IC H2R C21 *C22 H2S 1.1092 107.45 -116.98 108.10 1.1093 -IC C1 C2 C3 O31 1.5559 111.68 -52.51 110.63 1.4450 -IC O31 C2 *C3 HX 1.4450 110.63 -119.21 108.84 1.1107 -IC HX C2 *C3 HY 1.1107 108.84 -115.84 107.52 1.1153 -IC C2 C3 O31 C31 1.5589 110.63 112.86 117.20 1.3272 -IC C3 O31 C31 C32 1.4450 117.20 -168.35 109.07 1.5279 -IC C32 O31 *C31 O32 1.5279 109.07 177.73 126.07 1.2164 -IC O31 C31 C32 C33 1.3272 109.07 -74.25 112.64 1.5444 -IC C33 C31 *C32 H2X 1.5444 112.64 -122.66 108.07 1.1084 -IC H2X C31 *C32 H2Y 1.1084 108.07 -116.55 107.15 1.1113 -IC C21 C22 C23 C24 1.5308 112.30 177.91 112.32 1.5359 -IC C24 C22 *C23 H3R 1.5359 112.32 -121.07 108.67 1.1133 -IC H3R C22 *C23 H3S 1.1133 108.67 -117.41 109.71 1.1143 -IC C22 C23 C24 C25 1.5451 112.32 179.66 113.72 1.5385 -IC C25 C23 *C24 H4R 1.5385 113.72 -121.18 108.53 1.1139 -IC H4R C23 *C24 H4S 1.1139 108.53 -116.88 109.06 1.1131 -IC C23 C24 C25 C26 1.5359 113.72 62.22 113.52 1.5367 -IC C26 C24 *C25 H5R 1.5367 113.52 -121.83 109.08 1.1132 -IC H5R C24 *C25 H5S 1.1132 109.08 -117.13 108.61 1.1135 -IC C24 C25 C26 C27 1.5385 113.52 176.56 112.95 1.5368 -IC C27 C25 *C26 H6R 1.5368 112.95 -121.36 109.02 1.1128 -IC H6R C25 *C26 H6S 1.1128 109.02 -117.16 108.98 1.1100 -IC C25 C26 C27 C28 1.5367 112.95 -179.20 113.93 1.5399 -IC C28 C26 *C27 H7R 1.5399 113.93 -123.64 110.16 1.1113 -IC H7R C26 *C27 H7S 1.1113 110.16 -116.59 107.25 1.1144 -IC C26 C27 C28 C29 1.5368 113.93 -93.70 114.93 1.5420 -IC C29 C27 *C28 H8R 1.5420 114.93 -118.47 107.45 1.1152 -IC H8R C27 *C28 H8S 1.1152 107.45 -115.96 109.97 1.1105 -IC C27 C28 C29 C210 1.5399 114.93 66.39 115.90 1.5399 -IC C210 C28 *C29 H9R 1.5399 115.90 -122.16 108.40 1.1133 -IC H9R C28 *C29 H9S 1.1133 108.40 -115.77 108.31 1.1129 -IC C28 C29 C210 C211 1.5420 115.90 58.41 115.07 1.5388 -IC C211 C29 *C21 H10R 6.3253 16.96 95.07 9.47 6.0286 -IC H10R C29 *C21 H10S 6.0286 9.47 -36.77 15.90 7.3839 -IC C29 C210 C211 C212 1.5399 115.07 62.51 114.55 1.5323 -IC C212 C210 *C21 H11R 7.6123 19.62 -35.47 18.04 5.8989 -IC H11R C210 *C21 H11S 5.8989 18.04 60.92 17.08 5.6654 -IC C210 C211 C212 H12R 1.5388 114.55 -63.16 110.67 1.1109 -IC H12R C211 *C21 H12S 8.3272 6.96 47.64 15.22 7.5216 -IC H12R C211 *C21 H12T 8.3272 6.96 101.62 9.10 8.1865 -IC C31 C32 C33 C34 1.5279 112.64 -75.87 112.70 1.5364 -IC C34 C32 *C33 H3X 1.5364 112.70 -119.26 108.25 1.1151 -IC H3X C32 *C33 H3Y 1.1151 108.25 -116.69 110.11 1.1123 -IC C32 C33 C34 C35 1.5444 112.70 178.13 113.13 1.5382 -IC C35 C33 *C34 H4X 1.5382 113.13 -123.33 110.68 1.1125 -IC H4X C33 *C34 H4Y 1.1125 110.68 -116.62 107.51 1.1143 -IC C33 C34 C35 C36 1.5364 113.13 -99.87 114.17 1.5392 -IC C36 C34 *C35 H5X 1.5392 114.17 -119.78 108.39 1.1145 -IC H5X C34 *C35 H5Y 1.1145 108.39 -116.66 109.33 1.1122 -IC C34 C35 C36 C37 1.5382 114.17 58.34 114.39 1.5358 -IC C37 C35 *C36 H6X 1.5358 114.39 -121.49 108.81 1.1134 -IC H6X C35 *C36 H6Y 1.1134 108.81 -116.81 108.64 1.1131 -IC C35 C36 C37 C38 1.5392 114.39 177.41 112.36 1.5361 -IC C38 C36 *C37 H7X 1.5361 112.36 -121.51 109.38 1.1127 -IC H7X C36 *C37 H7Y 1.1127 109.38 -117.65 108.97 1.1127 -IC C36 C37 C38 C39 1.5358 112.36 -179.01 113.81 1.5389 -IC C39 C37 *C38 H8X 1.5389 113.81 -122.34 109.05 1.1122 -IC H8X C37 *C38 H8Y 1.1122 109.05 -116.63 108.59 1.1131 -IC C37 C38 C39 C310 1.5361 113.81 -60.02 115.00 1.5410 -IC C310 C38 *C39 H9X 1.5410 115.00 121.40 108.49 1.1136 -IC H9X C38 *C39 H9Y 1.1136 108.49 116.27 108.68 1.1127 -IC C38 C39 C310 C311 1.5389 115.00 -56.60 115.12 1.5388 -IC C311 C39 *C31 H10X 5.1057 25.95 -55.74 21.34 5.7488 -IC H10X C39 *C31 H10Y 5.7488 21.34 -12.53 13.96 4.1024 -IC C39 C310 C311 C312 1.5410 115.12 -57.44 114.57 1.5324 -IC C312 C310 *C31 H11X 6.5942 20.77 20.50 25.40 4.6121 -IC H11X C310 *C31 H11Y 4.6121 25.40 -52.28 25.06 4.8387 -IC C310 C311 C312 H12X 1.5388 114.57 -55.45 110.37 1.1106 -IC H12X C311 *C31 H12Y 7.2220 5.07 -173.55 9.39 7.0599 -IC H12X C311 *C31 H12Z 7.2220 5.07 102.38 12.47 6.8714 - -RESI DLPA -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidic acid -! -! R1 - CH2 -! | -! R2 - CH -! | (-) -! CH2 - PO4 - H -! -! Polar Head and glycerol backbone -GROUP ! H12 - ! | -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.82 ! \ / alpha3 -ATOM O14 O2L -0.82 ! P (+) -ATOM O12 OHL -0.68 ! / \ alpha2 -ATOM H12 HOL 0.34 ! (-) O14 O11 -ATOM O11 OSLP -0.62 ! | -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL3 -0.27 ! | -ATOM H12R HAL3 0.09 ! H12R---C212--H12S | -ATOM H12S HAL3 0.09 ! | -ATOM H12T HAL3 0.09 ! H12T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL3 -0.27 ! | -ATOM H12X HAL3 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL3 0.09 ! | -ATOM H12Z HAL3 0.09 ! H12Z - -! Polar Head -BOND O12 P P O11 P O13 P O14 -BOND O12 H12 O11 C1 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 H12T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 H12Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC O11 P O12 H12 1.5807 107.12 179.80 105.25 0.9594 -IC O12 O11 *P O13 1.5648 107.12 112.86 111.62 1.4716 -IC O12 O11 *P O14 1.5648 107.12 -112.61 111.22 1.4723 -IC O12 P O11 C1 1.5648 107.12 177.80 116.98 1.4333 -IC P O11 C1 C2 1.5807 116.98 177.37 111.07 1.5515 -IC C2 O11 *C1 HA 1.5515 111.07 -119.84 110.91 1.1162 -IC HA O11 *C1 HB 1.1162 110.91 -120.43 110.17 1.1153 -IC O11 C1 C2 C3 1.4333 111.07 176.43 111.27 1.5550 -IC C3 C1 *C2 O21 1.5550 111.27 121.76 108.25 1.4404 -IC C3 C1 *C2 HS 1.5550 111.27 -118.60 106.44 1.1164 -IC C1 C2 O21 C21 1.5515 108.25 160.25 115.39 1.3128 -IC C2 O21 C21 C22 1.4404 115.39 -175.42 109.02 1.5311 -IC C22 O21 *C21 O22 1.5311 109.02 -179.90 126.22 1.2211 -IC O21 C21 C22 C23 1.3128 109.02 -146.89 112.22 1.5455 -IC C23 C21 *C22 H2R 1.5455 112.22 -121.45 107.29 1.1089 -IC H2R C21 *C22 H2S 1.1089 107.29 -117.05 108.56 1.1101 -IC C1 C2 C3 O31 1.5515 111.27 -53.46 110.54 1.4449 -IC O31 C2 *C3 HX 1.4449 110.54 -121.38 109.64 1.1117 -IC HX C2 *C3 HY 1.1117 109.64 -117.05 105.80 1.1178 -IC C2 C3 O31 C31 1.5550 110.54 158.35 114.35 1.3256 -IC C3 O31 C31 C32 1.4449 114.35 -176.09 109.65 1.5294 -IC C32 O31 *C31 O32 1.5294 109.65 179.65 125.67 1.2169 -IC O31 C31 C32 C33 1.3256 109.65 -72.37 112.57 1.5466 -IC C33 C31 *C32 H2X 1.5466 112.57 -121.63 107.53 1.1091 -IC H2X C31 *C32 H2Y 1.1091 107.53 -117.09 107.69 1.1107 -IC C21 C22 C23 C24 1.5311 112.22 179.54 112.51 1.5364 -IC C24 C22 *C23 H3R 1.5364 112.51 -121.13 108.49 1.1130 -IC H3R C22 *C23 H3S 1.1130 108.49 -117.39 109.92 1.1139 -IC C22 C23 C24 C25 1.5455 112.51 -179.22 113.65 1.5384 -IC C25 C23 *C24 H4R 1.5384 113.65 -121.46 108.66 1.1134 -IC H4R C23 *C24 H4S 1.1134 108.66 -116.72 109.19 1.1125 -IC C23 C24 C25 C26 1.5364 113.65 62.74 113.39 1.5362 -IC C26 C24 *C25 H5R 1.5362 113.39 -121.74 108.99 1.1124 -IC H5R C24 *C25 H5S 1.1124 108.99 -117.06 108.76 1.1132 -IC C24 C25 C26 C27 1.5384 113.39 177.89 113.04 1.5364 -IC C27 C25 *C26 H6R 1.5364 113.04 -121.64 108.93 1.1132 -IC H6R C25 *C26 H6S 1.1132 108.93 -117.12 108.97 1.1105 -IC C25 C26 C27 C28 1.5362 113.04 178.52 113.41 1.5398 -IC C28 C26 *C27 H7R 1.5398 113.41 -123.32 110.02 1.1121 -IC H7R C26 *C27 H7S 1.1121 110.02 -116.54 107.46 1.1143 -IC C26 C27 C28 C29 1.5364 113.41 -97.04 114.60 1.5421 -IC C29 C27 *C28 H8R 1.5421 114.60 -118.72 107.58 1.1150 -IC H8R C27 *C28 H8S 1.1150 107.58 -116.06 109.94 1.1114 -IC C27 C28 C29 C210 1.5398 114.60 65.36 115.76 1.5407 -IC C210 C28 *C29 H9R 1.5407 115.76 -121.82 108.23 1.1136 -IC H9R C28 *C29 H9S 1.1136 108.23 -115.82 108.37 1.1128 -IC C28 C29 C210 C211 1.5421 115.76 61.40 114.96 1.5394 -IC C211 C29 *C21 H10R 6.2855 16.87 58.09 15.94 7.3741 -IC H10R C29 *C21 H10S 7.3741 15.94 37.59 9.67 6.0245 -IC C29 C210 C211 C212 1.5407 114.96 61.78 114.52 1.5321 -IC C212 C210 *C21 H11R 7.5634 19.79 -35.10 18.02 5.8397 -IC H11R C210 *C21 H11S 5.8397 18.02 61.72 17.11 5.6424 -IC C210 C211 C212 H12R 1.5394 114.52 -64.52 110.83 1.1101 -IC H12R C211 *C21 H12S 8.2634 7.45 100.22 8.93 8.1609 -IC H12R C211 *C21 H12T 8.2634 7.45 47.68 15.45 7.4617 -IC C31 C32 C33 C34 1.5294 112.57 -62.93 112.69 1.5345 -IC C34 C32 *C33 H3X 1.5345 112.69 -120.38 108.62 1.1136 -IC H3X C32 *C33 H3Y 1.1136 108.62 -117.11 109.87 1.1139 -IC C32 C33 C34 C35 1.5466 112.69 -175.81 113.30 1.5377 -IC C35 C33 *C34 H4X 1.5377 113.30 -121.47 108.66 1.1126 -IC H4X C33 *C34 H4Y 1.1126 108.66 -116.84 109.49 1.1131 -IC C33 C34 C35 C36 1.5345 113.30 -171.47 112.34 1.5367 -IC C36 C34 *C35 H5X 1.5367 112.34 -120.86 108.21 1.1127 -IC H5X C34 *C35 H5Y 1.1127 108.21 -117.27 109.95 1.1122 -IC C34 C35 C36 C37 1.5377 112.34 78.14 112.77 1.5375 -IC C37 C35 *C36 H6X 1.5375 112.77 -120.98 108.02 1.1135 -IC H6X C35 *C36 H6Y 1.1135 108.02 -117.38 110.10 1.1132 -IC C35 C36 C37 C38 1.5367 112.77 -156.33 112.62 1.5359 -IC C38 C36 *C37 H7X 1.5359 112.62 -122.93 109.55 1.1121 -IC H7X C36 *C37 H7Y 1.1121 109.55 -116.93 108.87 1.1128 -IC C36 C37 C38 C39 1.5375 112.62 -179.76 114.09 1.5399 -IC C39 C37 *C38 H8X 1.5399 114.09 -121.35 108.41 1.1131 -IC H8X C37 *C38 H8Y 1.1131 108.41 -116.50 109.16 1.1129 -IC C37 C38 C39 C310 1.5359 114.09 -54.04 115.37 1.5428 -IC C310 C38 *C39 H9X 1.5428 115.37 121.48 108.41 1.1134 -IC H9X C38 *C39 H9Y 1.1134 108.41 115.94 108.45 1.1126 -IC C38 C39 C310 C311 1.5399 115.37 -54.53 115.53 1.5405 -IC C311 C39 *C31 H10X 5.4305 19.11 -39.82 17.59 7.1316 -IC H10X C39 *C31 H10Y 7.1316 17.59 -37.40 16.13 5.8102 -IC C39 C310 C311 C312 1.5428 115.53 -59.09 114.74 1.5325 -IC C312 C310 *C31 H11X 6.4402 23.45 -48.72 18.92 5.1916 -IC H11X C310 *C31 H11Y 5.1916 18.92 71.99 14.56 4.5649 -IC C310 C311 C312 H12X 1.5405 114.74 -56.49 110.38 1.1108 -IC H12X C311 *C31 H12Y 7.3427 9.58 63.13 15.60 6.8602 -IC H12X C311 *C31 H12Z 7.3427 9.58 16.97 20.48 6.1636 - -RESI DLPG -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylglycerol -! -! R1 - CH2 -! | -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH(OH) - CH2OH -! -! Polar Head and glycerol backbone -GROUP ! -ATOM C13 CTL2 0.05 ! -ATOM H13A HAL2 0.09 ! H13A -ATOM H13B HAL2 0.09 ! | -ATOM OC3 OHL -0.65 ! | -ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 -GROUP ! | -ATOM C12 CTL1 0.14 ! | -ATOM H12A HAL1 0.09 ! | -ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 -ATOM HO2 HOL 0.42 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL3 -0.27 ! | -ATOM H12R HAL3 0.09 ! H12R---C212--H12S | -ATOM H12S HAL3 0.09 ! | -ATOM H12T HAL3 0.09 ! H12T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL3 -0.27 ! | -ATOM H12X HAL3 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL3 0.09 ! | -ATOM H12Z HAL3 0.09 ! H12Z - -! Polar Head -BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 -BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 H12T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 H12Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 C12 C11 O12 1.5488 112.66 -35.81 112.39 1.4344 -IC OC3 C13 C12 C11 1.4270 110.57 -42.21 112.66 1.5571 -IC OC3 C12 *C13 H13A 1.4270 110.57 -122.49 109.88 1.1107 -IC OC3 C12 *C13 H13B 1.4270 110.57 118.97 108.79 1.1138 -IC C12 C13 OC3 HO3 1.5488 110.57 57.80 102.36 0.9730 -IC C11 C13 *C12 OC2 1.5571 112.66 -123.12 109.82 1.4244 -IC OC2 C13 *C12 H12A 1.4244 109.82 -117.60 108.41 1.1125 -IC C13 C12 OC2 HO2 1.5488 109.82 76.72 104.26 0.9856 -IC O12 C12 *C11 H11A 1.4344 112.39 -127.09 110.08 1.1160 -IC H11A C12 *C11 H11B 1.1160 110.08 -115.04 106.84 1.1128 -IC C12 C11 O12 P 1.5571 112.39 -88.77 119.48 1.5876 -IC C11 O12 P O11 1.4344 119.48 -61.43 101.30 1.5863 -IC O11 O12 *P O13 1.5863 101.30 -115.24 108.56 1.4777 -IC O11 O12 *P O14 1.5863 101.30 114.96 107.76 1.4796 -IC O12 P O11 C1 1.5876 101.30 -76.29 119.38 1.4327 -IC P O11 C1 C2 1.5863 119.38 -98.06 111.23 1.5544 -IC C2 O11 *C1 HA 1.5544 111.23 -119.43 109.09 1.1120 -IC HA O11 *C1 HB 1.1120 109.09 -117.62 112.27 1.1163 -IC O11 C1 C2 C3 1.4327 111.23 155.08 111.33 1.5580 -IC C3 C1 *C2 O21 1.5580 111.33 121.74 107.47 1.4417 -IC C3 C1 *C2 HS 1.5580 111.33 -118.17 107.50 1.1176 -IC C1 C2 O21 C21 1.5544 107.47 164.23 115.49 1.3176 -IC C2 O21 C21 C22 1.4417 115.49 178.81 109.28 1.5305 -IC C22 O21 *C21 O22 1.5305 109.28 -178.37 126.55 1.2162 -IC O21 C21 C22 C23 1.3176 109.28 -131.34 111.14 1.5453 -IC C23 C21 *C22 H2R 1.5453 111.14 -120.90 107.65 1.1085 -IC H2R C21 *C22 H2S 1.1085 107.65 -117.65 108.99 1.1090 -IC C1 C2 C3 O31 1.5544 111.33 -52.96 111.19 1.4430 -IC O31 C2 *C3 HX 1.4430 111.19 -125.73 110.75 1.1127 -IC HX C2 *C3 HY 1.1127 110.75 -116.02 106.99 1.1115 -IC C2 C3 O31 C31 1.5580 111.19 -84.70 114.67 1.3353 -IC C3 O31 C31 C32 1.4430 114.67 169.86 108.81 1.5299 -IC C32 O31 *C31 O32 1.5299 108.81 177.38 125.35 1.2164 -IC O31 C31 C32 C33 1.3353 108.81 159.05 112.77 1.5460 -IC C33 C31 *C32 H2X 1.5460 112.77 -123.39 109.05 1.1076 -IC H2X C31 *C32 H2Y 1.1076 109.05 -117.03 106.18 1.1130 -IC C21 C22 C23 C24 1.5305 111.14 175.26 112.68 1.5349 -IC C24 C22 *C23 H3R 1.5349 112.68 -120.99 108.81 1.1138 -IC H3R C22 *C23 H3S 1.1138 108.81 -117.44 109.55 1.1145 -IC C22 C23 C24 C25 1.5453 112.68 177.70 113.53 1.5386 -IC C25 C23 *C24 H4R 1.5386 113.53 -121.19 108.71 1.1137 -IC H4R C23 *C24 H4S 1.1137 108.71 -116.99 108.95 1.1129 -IC C23 C24 C25 C26 1.5349 113.53 61.28 113.60 1.5365 -IC C26 C24 *C25 H5R 1.5365 113.60 -121.63 109.02 1.1133 -IC H5R C24 *C25 H5S 1.1133 109.02 -117.12 108.66 1.1129 -IC C24 C25 C26 C27 1.5386 113.60 176.81 112.99 1.5371 -IC C27 C25 *C26 H6R 1.5371 112.99 -121.62 109.15 1.1127 -IC H6R C25 *C26 H6S 1.1127 109.15 -117.04 108.75 1.1098 -IC C25 C26 C27 C28 1.5365 112.99 -179.86 113.84 1.5403 -IC C28 C26 *C27 H7R 1.5403 113.84 -123.53 110.08 1.1118 -IC H7R C26 *C27 H7S 1.1118 110.08 -116.74 107.22 1.1147 -IC C26 C27 C28 C29 1.5371 113.84 -94.53 114.98 1.5423 -IC C29 C27 *C28 H8R 1.5423 114.98 -118.62 107.55 1.1151 -IC H8R C27 *C28 H8S 1.1151 107.55 -115.96 109.87 1.1107 -IC C27 C28 C29 C210 1.5403 114.98 64.14 115.87 1.5403 -IC C210 C28 *C29 H9R 1.5403 115.87 -121.83 108.31 1.1137 -IC H9R C28 *C29 H9S 1.1137 108.31 -115.81 108.37 1.1131 -IC C28 C29 C210 C211 1.5423 115.87 59.81 115.11 1.5388 -IC C211 C29 *C21 H10R 6.1917 16.71 58.06 16.02 7.3189 -IC H10R C29 *C21 H10S 7.3189 16.02 39.64 9.92 6.0006 -IC C29 C210 C211 C212 1.5403 115.11 63.48 114.60 1.5323 -IC C212 C210 *C21 H11R 7.4422 20.21 -37.03 18.08 5.7731 -IC H11R C210 *C21 H11S 5.7731 18.08 62.75 16.88 5.5091 -IC C210 C211 C212 H12R 1.5388 114.60 -63.42 110.71 1.1104 -IC H12R C211 *C21 H12S 8.1749 7.44 94.78 9.78 8.0156 -IC H12R C211 *C21 H12T 8.1749 7.44 43.36 16.00 7.3146 -IC C31 C32 C33 C34 1.5299 112.77 -69.13 113.47 1.5366 -IC C34 C32 *C33 H3X 1.5366 113.47 -120.56 108.49 1.1138 -IC H3X C32 *C33 H3Y 1.1138 108.49 -116.78 109.56 1.1146 -IC C32 C33 C34 C35 1.5460 113.47 179.47 111.91 1.5361 -IC C35 C33 *C34 H4X 1.5361 111.91 -120.27 108.72 1.1128 -IC H4X C33 *C34 H4Y 1.1128 108.72 -117.78 109.88 1.1117 -IC C33 C34 C35 C36 1.5366 111.91 -176.09 114.38 1.5378 -IC C36 C34 *C35 H5X 1.5378 114.38 -122.11 108.55 1.1125 -IC H5X C34 *C35 H5Y 1.1125 108.55 -116.55 108.53 1.1134 -IC C34 C35 C36 C37 1.5361 114.38 64.23 113.71 1.5384 -IC C37 C35 *C36 H6X 1.5384 113.71 -123.26 109.44 1.1114 -IC H6X C35 *C36 H6Y 1.1114 109.44 -116.46 107.95 1.1137 -IC C35 C36 C37 C38 1.5378 113.71 -112.31 113.00 1.5356 -IC C38 C36 *C37 H7X 1.5356 113.00 -120.62 109.15 1.1127 -IC H7X C36 *C37 H7Y 1.1127 109.15 -116.85 109.17 1.1122 -IC C36 C37 C38 C39 1.5384 113.00 179.54 113.61 1.5384 -IC C39 C37 *C38 H8X 1.5384 113.61 -122.94 109.27 1.1115 -IC H8X C37 *C38 H8Y 1.1115 109.27 -116.56 107.99 1.1133 -IC C37 C38 C39 C310 1.5356 113.61 -67.79 114.78 1.5409 -IC C310 C38 *C39 H9X 1.5409 114.78 121.64 108.49 1.1131 -IC H9X C38 *C39 H9Y 1.1131 108.49 116.32 108.77 1.1127 -IC C38 C39 C310 C311 1.5384 114.78 -60.02 115.17 1.5390 -IC C311 C39 *C31 H10X 4.3669 20.38 -77.56 19.42 5.1399 -IC H10X C39 *C31 H10Y 5.1399 19.42 43.15 20.02 6.2479 -IC C39 C310 C311 C312 1.5409 115.17 -54.81 114.62 1.5319 -IC C312 C310 *C31 H11X 5.2048 28.12 29.00 13.18 3.4733 -IC H11X C310 *C31 H11Y 3.4733 13.18 -85.71 21.85 4.2194 -IC C310 C311 C312 H12X 1.5390 114.62 -55.10 110.50 1.1105 -IC H12X C311 *C31 H12Y 6.1611 13.80 52.73 21.20 5.5856 -IC H12X C311 *C31 H12Z 6.1611 13.80 8.73 26.64 4.8649 - -RESI DMPC 0.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylcholine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - N(CH3)3 -! -! Polar Head and glycerol backbone -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C13 CTL5 -0.35 ! H15A-C15-H15C -ATOM H13A HL 0.25 ! | -ATOM H13B HL 0.25 ! H13B | H14A -ATOM H13C HL 0.25 ! | | | -ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) -ATOM H14A HL 0.25 ! | | | -ATOM H14B HL 0.25 ! H13C | H14C -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! | alpha6 -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -ATOM C12 CTL2 -0.10 ! H12A--C12---H12B -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! | -GROUP ! alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL3 -0.27 ! | -ATOM H14R HAL3 0.09 ! H14R---C214--H14S | -ATOM H14S HAL3 0.09 ! | -ATOM H14T HAL3 0.09 ! H14T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL3 -0.27 ! | -ATOM H14X HAL3 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL3 0.09 ! | -ATOM H14Z HAL3 0.09 ! H14Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 H14T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 H14Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 N C12 C11 1.4955 110.64 57.27 116.86 1.5415 -IC C15 N C12 C11 1.4976 109.72 180.00 116.86 1.5415 -IC C13 C12 *N C14 1.4955 110.64 -119.74 108.01 1.5030 -IC C13 C12 *N C15 1.4955 110.64 122.73 109.72 1.4976 -IC C12 N C13 H13A 1.5224 110.64 -177.67 111.18 1.0813 -IC H13A N *C13 H13B 1.0813 111.18 119.03 109.35 1.0870 -IC H13A N *C13 H13C 1.0813 111.18 -122.04 111.32 1.0813 -IC C12 N C14 H14A 1.5224 108.01 56.08 111.03 1.0952 -IC H14A N *C14 H14B 1.0952 111.03 123.93 113.88 1.0740 -IC H14A N *C14 H14C 1.0952 111.03 -112.36 110.24 1.0938 -IC C12 N C15 H15A 1.5224 109.72 176.74 110.89 1.0821 -IC H15A N *C15 H15B 1.0821 110.89 121.45 111.48 1.0812 -IC H15A N *C15 H15C 1.0821 110.89 -118.76 109.68 1.0875 -IC C11 N *C12 H12A 1.5415 116.86 -126.38 111.91 1.0785 -IC H12A N *C12 H12B 1.0785 111.91 -116.30 108.18 1.0972 -IC N C12 C11 O12 1.5224 116.86 127.42 108.31 1.4234 -IC O12 C12 *C11 H11A 1.4234 108.31 -123.13 113.24 1.1138 -IC H11A C12 *C11 H11B 1.1138 113.24 -118.65 109.16 1.1130 -IC C12 C11 O12 P 1.5415 108.31 -67.88 118.40 1.5875 -IC C11 O12 P O11 1.4234 118.40 -166.94 104.13 1.5782 -IC O11 O12 *P O13 1.5782 104.13 117.91 108.15 1.4793 -IC O11 O12 *P O14 1.5782 104.13 -117.27 106.75 1.4823 -IC O12 P O11 C1 1.5875 104.13 177.32 118.17 1.4318 -IC P O11 C1 C2 1.5782 118.17 167.65 110.87 1.5511 -IC C2 O11 *C1 HA 1.5511 110.87 -119.11 111.42 1.1172 -IC HA O11 *C1 HB 1.1172 111.42 -120.82 110.01 1.1145 -IC O11 C1 C2 C3 1.4318 110.87 177.69 110.63 1.5578 -IC C3 C1 *C2 O21 1.5578 110.63 120.78 108.07 1.4415 !defines S chirality -IC C3 C1 *C2 HS 1.5578 110.63 -118.30 106.69 1.1168 !defines S chirality -IC C1 C2 O21 C21 1.5511 108.07 147.89 115.06 1.3179 -IC C2 O21 C21 C22 1.4415 115.06 179.61 108.77 1.5289 -IC C22 O21 *C21 O22 1.5289 108.77 -179.08 126.52 1.2183 -IC O21 C21 C22 C23 1.3179 108.77 -173.00 112.01 1.5450 -IC C23 C21 *C22 H2R 1.5450 112.01 -121.50 107.73 1.1091 -IC H2R C21 *C22 H2S 1.1091 107.73 -117.24 107.85 1.1091 -IC C1 C2 C3 O31 1.5511 110.63 175.48 112.70 1.4436 -IC O31 C2 *C3 HX 1.4436 112.70 -118.48 106.61 1.1129 -IC HX C2 *C3 HY 1.1129 106.61 -115.12 109.44 1.1145 -IC C2 C3 O31 C31 1.5578 112.70 87.10 115.14 1.3313 -IC C3 O31 C31 C32 1.4436 115.14 -172.45 108.40 1.5287 -IC C32 O31 *C31 O32 1.5287 108.40 -178.98 125.63 1.2169 -IC O31 C31 C32 C33 1.3313 108.40 -169.89 113.40 1.5448 -IC C33 C31 *C32 H2X 1.5448 113.40 -121.09 107.19 1.1104 -IC H2X C31 *C32 H2Y 1.1104 107.19 -116.85 108.01 1.1089 -IC C21 C22 C23 C24 1.5289 112.01 177.45 112.54 1.5336 -IC C24 C22 *C23 H3R 1.5336 112.54 -120.79 109.48 1.1146 -IC H3R C22 *C23 H3S 1.1146 109.48 -117.62 109.70 1.1144 -IC C22 C23 C24 C25 1.5450 112.54 -177.78 112.24 1.5346 -IC C25 C23 *C24 H4R 1.5346 112.24 -121.51 109.37 1.1130 -IC H4R C23 *C24 H4S 1.1130 109.37 -117.64 109.09 1.1133 -IC C23 C24 C25 C26 1.5336 112.24 178.33 112.83 1.5342 -IC C26 C24 *C25 H5R 1.5342 112.83 -121.07 108.90 1.1136 -IC H5R C24 *C25 H5S 1.1136 108.90 -117.22 109.21 1.1132 -IC C24 C25 C26 C27 1.5346 112.83 -177.92 112.39 1.5344 -IC C27 C25 *C26 H6R 1.5344 112.39 -121.57 109.28 1.1129 -IC H6R C25 *C26 H6S 1.1129 109.28 -117.51 109.01 1.1133 -IC C25 C26 C27 C28 1.5342 112.39 178.43 112.74 1.5342 -IC C28 C26 *C27 H7R 1.5342 112.74 -121.06 108.92 1.1135 -IC H7R C26 *C27 H7S 1.1135 108.92 -117.29 109.22 1.1131 -IC C26 C27 C28 C29 1.5344 112.74 -178.17 112.46 1.5345 -IC C29 C27 *C28 H8R 1.5345 112.46 -121.56 109.25 1.1130 -IC H8R C27 *C28 H8S 1.1130 109.25 -117.46 109.01 1.1133 -IC C27 C28 C29 C210 1.5342 112.46 178.92 112.68 1.5343 -IC C210 C28 *C29 H9R 1.5343 112.68 -121.11 108.98 1.1135 -IC H9R C28 *C29 H9S 1.1135 108.98 -117.36 109.19 1.1131 -IC C28 C29 C210 C211 1.5345 112.68 -178.62 112.55 1.5345 -IC C211 C29 *C210 H10R 1.5345 112.55 -121.48 109.19 1.1130 -IC H10R C29 *C210 H10S 1.1130 109.19 -117.42 109.05 1.1132 -IC C29 C210 C211 C212 1.5343 112.55 179.33 112.62 1.5345 -IC C212 C210 *C211 H11R 1.5345 112.62 -121.19 109.03 1.1133 -IC H11R C210 *C211 H11S 1.1133 109.03 -117.37 109.14 1.1131 -IC C210 C211 C212 C213 1.5345 112.62 -179.30 112.67 1.5338 -IC C213 C211 *C212 H12R 1.5338 112.67 -121.40 109.15 1.1132 -IC H12R C211 *C212 H12S 1.1132 109.15 -117.41 109.09 1.1133 -IC C211 C212 C213 C214 1.5345 112.67 179.80 113.26 1.5308 -IC C214 C212 *C213 H13R 1.5308 113.26 -121.66 108.77 1.1142 -IC H13R C212 *C213 H13S 1.1142 108.77 -116.66 108.78 1.1140 -IC C212 C213 C214 H14R 1.5338 113.26 -59.87 110.43 1.1113 -IC H14R C213 *C214 H14S 1.1113 110.43 119.85 110.46 1.1113 -IC H14R C213 *C214 H14T 1.1113 110.43 -120.04 110.62 1.1112 -IC C31 C32 C33 C34 1.5287 113.40 179.64 111.32 1.5341 -IC C34 C32 *C33 H3X 1.5341 111.32 -120.86 109.71 1.1137 -IC H3X C32 *C33 H3Y 1.1137 109.71 -118.09 109.81 1.1143 -IC C32 C33 C34 C35 1.5448 111.32 -176.82 113.37 1.5345 -IC C35 C33 *C34 H4X 1.5345 113.37 -121.80 109.05 1.1135 -IC H4X C33 *C34 H4Y 1.1135 109.05 -117.12 108.83 1.1136 -IC C33 C34 C35 C36 1.5341 113.37 178.26 111.94 1.5348 -IC C36 C34 *C35 H5X 1.5348 111.94 -120.83 109.02 1.1132 -IC H5X C34 *C35 H5Y 1.1132 109.02 -117.61 109.44 1.1129 -IC C34 C35 C36 C37 1.5345 111.94 -176.79 113.19 1.5342 -IC C37 C35 *C36 H6X 1.5342 113.19 -121.90 109.15 1.1132 -IC H6X C35 *C36 H6Y 1.1132 109.15 -117.14 108.76 1.1136 -IC C35 C36 C37 C38 1.5348 113.19 177.72 112.13 1.5346 -IC C38 C36 *C37 H7X 1.5346 112.13 -120.80 109.00 1.1133 -IC H7X C36 *C37 H7Y 1.1133 109.00 -117.59 109.40 1.1128 -IC C36 C37 C38 C39 1.5342 112.13 -177.62 112.99 1.5342 -IC C39 C37 *C38 H8X 1.5342 112.99 -121.75 109.20 1.1132 -IC H8X C37 *C38 H8Y 1.1132 109.20 -117.24 108.86 1.1136 -IC C37 C38 C39 C310 1.5346 112.99 178.21 112.22 1.5344 -IC C310 C38 *C39 H9X 1.5344 112.22 -120.97 109.07 1.1134 -IC H9X C38 *C39 H9Y 1.1134 109.07 -117.54 109.30 1.1130 -IC C38 C39 C310 C311 1.5342 112.22 -178.81 112.83 1.5339 -IC C311 C39 *C310 H10X 1.5339 112.83 -121.55 109.12 1.1132 -IC H10X C39 *C310 H10Y 1.1132 109.12 -117.29 108.97 1.1134 -IC C39 C310 C311 C312 1.5344 112.83 179.12 112.41 1.5346 -IC C312 C310 *C311 H11X 1.5346 112.41 -121.13 109.11 1.1132 -IC H11X C310 *C311 H11Y 1.1132 109.11 -117.49 109.19 1.1130 -IC C310 C311 C312 C313 1.5339 112.41 -179.72 112.68 1.5336 -IC C313 C311 *C312 H12X 1.5336 112.68 -121.39 109.14 1.1133 -IC H12X C311 *C312 H12Y 1.1133 109.14 -117.34 109.09 1.1133 -IC C311 C312 C313 C314 1.5346 112.68 179.81 113.29 1.5308 -IC C314 C312 *C313 H13X 1.5308 113.29 -121.66 108.73 1.1141 -IC H13X C312 *C313 H13Y 1.1141 108.73 -116.66 108.73 1.1141 -IC C312 C313 C314 H14X 1.5336 113.29 -59.97 110.46 1.1113 -IC H14X C313 *C314 H14Y 1.1113 110.46 119.87 110.46 1.1113 -IC H14X C313 *C314 H14Z 1.1113 110.46 -120.06 110.59 1.1112 - -RESI DMPE 0.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylethanolamine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL2 0.13 ! | -ATOM H12A HAL2 0.09 ! H12A--C12---H12B -ATOM H12B HAL2 0.09 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL3 -0.27 ! | -ATOM H14R HAL3 0.09 ! H14R---C214--H14S | -ATOM H14S HAL3 0.09 ! | -ATOM H14T HAL3 0.09 ! H14T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL3 -0.27 ! | -ATOM H14X HAL3 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL3 0.09 ! | -ATOM H14Z HAL3 0.09 ! H14Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 H14T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 H14Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.5040 110.06 37.96 113.23 1.4300 -IC HN1 C12 *N HN2 1.0519 111.98 111.19 103.26 1.0560 -IC HN1 C12 *N HN3 1.0519 111.98 -130.65 114.42 1.0329 -IC HN1 N C12 C11 1.0519 111.98 -155.31 110.06 1.5445 -IC C11 N *C12 H12A 1.5445 110.06 -123.21 109.15 1.1064 -IC H12A N *C12 H12B 1.1064 109.15 -117.87 107.00 1.1123 -IC O12 C12 *C11 H11A 1.4300 113.23 -119.75 108.62 1.1136 -IC H11A C12 *C11 H11B 1.1136 108.62 -116.18 109.63 1.1165 -IC C12 C11 O12 P 1.5445 113.23 61.76 121.26 1.5856 -IC C11 O12 P O11 1.4300 121.26 -94.85 96.42 1.5947 -IC O11 O12 *P O13 1.5947 96.42 -114.16 111.76 1.4689 -IC O11 O12 *P O14 1.5947 96.42 110.57 109.00 1.4745 -IC O12 P O11 C1 1.5856 96.42 -179.22 118.51 1.4322 -IC P O11 C1 C2 1.5947 118.51 -85.25 112.29 1.5578 -IC C2 O11 *C1 HA 1.5578 112.29 -120.35 108.89 1.1125 -IC HA O11 *C1 HB 1.1125 108.89 -115.99 111.98 1.1175 -IC O11 C1 C2 C3 1.4322 112.29 125.40 111.20 1.5557 -IC C3 C1 *C2 O21 1.5557 111.20 121.39 110.46 1.4365 -IC C3 C1 *C2 HS 1.5557 111.20 -116.63 109.13 1.1159 -IC C1 C2 O21 C21 1.5578 110.46 78.76 117.58 1.3104 -IC C2 O21 C21 C22 1.4365 117.58 -179.78 108.04 1.5269 -IC C22 O21 *C21 O22 1.5269 108.04 -179.13 126.86 1.2225 -IC O21 C21 C22 C23 1.3104 108.04 -175.16 113.24 1.5474 -IC C23 C21 *C22 H2R 1.5474 113.24 -121.79 107.82 1.1099 -IC H2R C21 *C22 H2S 1.1099 107.82 -115.95 107.16 1.1091 -IC C1 C2 C3 O31 1.5578 111.20 -177.26 111.83 1.4452 -IC O31 C2 *C3 HX 1.4452 111.83 -125.83 109.24 1.1147 -IC HX C2 *C3 HY 1.1147 109.24 -115.47 107.06 1.1146 -IC C2 C3 O31 C31 1.5557 111.83 -93.92 116.04 1.3277 -IC C3 O31 C31 C32 1.4452 116.04 178.31 108.50 1.5281 -IC C32 O31 *C31 O32 1.5281 108.50 -179.94 126.25 1.2166 -IC O31 C31 C32 C33 1.3277 108.50 -174.75 112.68 1.5450 -IC C33 C31 *C32 H2X 1.5450 112.68 -121.34 107.66 1.1099 -IC H2X C31 *C32 H2Y 1.1099 107.66 -117.10 108.00 1.1092 -IC C21 C22 C23 C24 1.5269 113.24 179.71 112.17 1.5361 -IC C24 C22 *C23 H3R 1.5361 112.17 -121.83 110.58 1.1131 -IC H3R C22 *C23 H3S 1.1131 110.58 -118.37 108.98 1.1148 -IC C22 C23 C24 C25 1.5474 112.17 -71.53 113.71 1.5370 -IC C25 C23 *C24 H4R 1.5370 113.71 -121.99 109.75 1.1131 -IC H4R C23 *C24 H4S 1.1131 109.75 -116.77 108.11 1.1141 -IC C23 C24 C25 C26 1.5361 113.71 155.45 112.31 1.5347 -IC C26 C24 *C25 H5R 1.5347 112.31 -118.66 109.50 1.1120 -IC H5R C24 *C25 H5S 1.1120 109.50 -117.66 110.20 1.1116 -IC C24 C25 C26 C27 1.5370 112.31 -171.99 112.88 1.5383 -IC C27 C25 *C26 H6R 1.5383 112.88 -124.17 110.65 1.1114 -IC H6R C25 *C26 H6S 1.1114 110.65 -116.41 107.31 1.1136 -IC C25 C26 C27 C28 1.5347 112.88 140.44 113.43 1.5388 -IC C28 C26 *C27 H7R 1.5388 113.43 -121.51 110.20 1.1125 -IC H7R C26 *C27 H7S 1.1125 110.20 -116.85 108.13 1.1132 -IC C26 C27 C28 C29 1.5383 113.43 -93.08 114.39 1.5419 -IC C29 C27 *C28 H8R 1.5419 114.39 -119.27 108.35 1.1146 -IC H8R C27 *C28 H8S 1.1146 108.35 -116.73 109.52 1.1117 -IC C27 C28 C29 C210 1.5388 114.39 58.65 114.60 1.5372 -IC C210 C28 *C29 H9R 1.5372 114.60 -121.68 108.89 1.1133 -IC H9R C28 *C29 H9S 1.1133 108.89 -116.32 108.01 1.1128 -IC C28 C29 C210 C211 1.5419 114.60 177.83 113.74 1.5367 -IC C211 C29 *C21 H10R 6.1073 20.38 -68.62 16.15 6.0147 -IC H10R C29 *C21 H10S 6.0147 16.15 59.74 1.13 5.0119 -IC C29 C210 C211 C212 1.5372 113.74 -74.85 113.36 1.5358 -IC C212 C210 *C21 H11R 7.3364 18.70 14.16 21.30 5.2596 -IC H11R C210 *C21 H11S 5.2596 21.30 38.19 19.65 6.4510 -IC C210 C211 C212 C213 1.5367 113.36 -172.01 113.38 1.5373 -IC C213 C211 *C21 H12R 7.8190 15.93 -74.24 4.24 8.2187 -IC H12R C211 *C21 H12S 8.2187 4.24 12.53 15.55 7.3012 -IC C211 C212 C213 C214 1.5358 113.38 -61.69 114.42 1.5318 -IC C214 C212 *C21 H13R 8.3133 17.59 -54.31 11.66 8.7627 -IC H13R C212 *C21 H13S 8.7627 11.66 7.43 17.15 7.1546 -IC C212 C213 C214 H14R 1.5373 114.42 -56.02 110.43 1.1107 -IC H14R C213 *C21 H14S 9.0675 12.21 -23.37 16.25 7.5699 -IC H14R C213 *C21 H14T 9.0675 12.21 -54.42 12.99 8.9126 -IC C31 C32 C33 C34 1.5281 112.68 -178.50 111.72 1.5332 -IC C34 C32 *C33 H3X 1.5332 111.72 -121.04 109.86 1.1142 -IC H3X C32 *C33 H3Y 1.1142 109.86 -118.18 109.78 1.1144 -IC C32 C33 C34 C35 1.5450 111.72 179.92 112.95 1.5367 -IC C35 C33 *C34 H4X 1.5367 112.95 -121.58 108.52 1.1134 -IC H4X C33 *C34 H4Y 1.1134 108.52 -117.16 108.99 1.1133 -IC C33 C34 C35 C36 1.5332 112.95 172.44 113.60 1.5407 -IC C36 C34 *C35 H5X 1.5407 113.60 -120.33 108.65 1.1138 -IC H5X C34 *C35 H5Y 1.1138 108.65 -116.65 109.08 1.1121 -IC C34 C35 C36 C37 1.5367 113.60 59.31 114.72 1.5390 -IC C37 C35 *C36 H6X 1.5390 114.72 -120.81 108.04 1.1142 -IC H6X C35 *C36 H6Y 1.1142 108.04 -116.56 109.13 1.1130 -IC C35 C36 C37 C38 1.5407 114.72 70.57 113.66 1.5369 -IC C38 C36 *C37 H7X 1.5369 113.66 -123.21 109.08 1.1096 -IC H7X C36 *C37 H7Y 1.1096 109.08 -116.24 108.85 1.1133 -IC C36 C37 C38 C39 1.5390 113.66 -171.01 113.66 1.5398 -IC C39 C37 *C38 H8X 1.5398 113.66 -121.08 108.21 1.1134 -IC H8X C37 *C38 H8Y 1.1134 108.21 -116.24 109.89 1.1099 -IC C37 C38 C39 C310 1.5369 113.66 68.64 114.70 1.5406 -IC C310 C38 *C39 H9X 1.5406 114.70 -122.60 108.99 1.1131 -IC H9X C38 *C39 H9Y 1.1131 108.99 -116.65 108.25 1.1141 -IC C38 C39 C310 C311 1.5398 114.70 59.38 113.58 1.5368 -IC C311 C39 *C31 H10X 6.5292 15.94 77.17 13.71 6.8639 -IC H10X C39 *C31 H10Y 6.8639 13.71 -36.51 15.24 8.2049 -IC C39 C310 C311 C312 1.5406 113.58 174.79 112.92 1.5358 -IC C312 C310 *C31 H11X 6.2399 19.58 -75.35 12.33 5.6792 -IC H11X C310 *C31 H11Y 5.6792 12.33 22.26 16.99 7.2853 -IC C310 C311 C312 C313 1.5368 112.92 177.61 113.44 1.5372 -IC C313 C311 *C31 H12X 5.7740 23.07 62.66 18.90 5.7045 -IC H12X C311 *C31 H12Y 5.7045 18.90 -24.95 17.04 7.2700 -IC C311 C312 C313 C314 1.5358 113.44 63.25 114.44 1.5324 -IC C314 C312 *C31 H13X 6.8987 21.92 -0.94 16.95 4.7878 -IC H13X C312 *C31 H13Y 4.7878 16.95 49.69 20.28 5.8499 -IC C312 C313 C314 H14X 1.5372 114.44 -64.16 110.75 1.1108 -IC H14X C313 *C31 H14Y 7.0643 15.91 53.48 17.15 6.8864 -IC H14X C313 *C31 H14Z 7.0643 15.91 42.84 5.47 7.8630 - -RESI DMPS -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylserine -! -! R1 - CH2 -! | (-) -! R2 - CH CO2 -! | (-) | (+) -! CH2 - PO4 - CH2 - CH - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! | -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 -ATOM H12A HBL 0.10 ! | -GROUP ! | O13A (-) -ATOM C13 CCL 0.34 ! | || -ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B -ATOM O13B OCL -0.67 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL3 -0.27 ! | -ATOM H14R HAL3 0.09 ! H14R---C214--H14S | -ATOM H14S HAL3 0.09 ! | -ATOM H14T HAL3 0.09 ! H14T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL3 -0.27 ! | -ATOM H14X HAL3 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL3 0.09 ! | -ATOM H14Z HAL3 0.09 ! H14Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND O13B C13 C13 C12 -DOUBLE C13 O13A -BOND C12 H12A C12 C11 C1 O11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 H14T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 H14Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.4858 109.77 -65.50 111.66 1.4336 -IC N C12 C13 O13B 1.4858 108.85 -1.67 118.22 1.2652 -IC HN1 C12 *N HN2 1.0452 111.38 120.72 103.02 1.0477 -IC HN1 C12 *N HN3 1.0452 111.38 -120.26 108.46 1.0568 -IC HN1 N C12 C11 1.0452 111.38 123.18 109.77 1.5593 -IC C11 N *C12 C13 1.5593 109.77 122.62 108.85 1.5432 -IC C13 N *C12 H12A 1.5432 108.85 117.12 108.82 1.0791 -IC O13B C12 *C13 O13A 1.2652 118.22 178.49 117.98 1.2552 -IC O12 C12 *C11 H11A 1.4336 111.66 -118.44 107.33 1.1148 -IC H11A C12 *C11 H11B 1.1148 107.33 -115.33 110.23 1.1162 -IC C12 C11 O12 P 1.5593 111.66 98.49 122.72 1.5825 -IC C11 O12 P O11 1.4336 122.72 -153.54 101.44 1.5841 -IC O11 O12 *P O13 1.5841 101.44 -117.41 110.63 1.4730 -IC O11 O12 *P O14 1.5841 101.44 112.67 106.48 1.4828 -IC O12 P O11 C1 1.5825 101.44 51.40 120.57 1.4299 -IC P O11 C1 C2 1.5841 120.57 94.31 110.59 1.5514 -IC C2 O11 *C1 HA 1.5514 110.59 -124.77 112.69 1.1134 -IC HA O11 *C1 HB 1.1134 112.69 -117.39 108.43 1.1132 -IC O11 C1 C2 C3 1.4299 110.59 56.91 110.13 1.5557 -IC C3 C1 *C2 O21 1.5557 110.13 121.33 110.22 1.4406 -IC C3 C1 *C2 HS 1.5557 110.13 -116.58 109.10 1.1161 -IC C1 C2 O21 C21 1.5514 110.22 74.77 115.03 1.3189 -IC C2 O21 C21 C22 1.4406 115.03 -174.87 109.18 1.5267 -IC C22 O21 *C21 O22 1.5267 109.18 -178.97 126.08 1.2208 -IC O21 C21 C22 C23 1.3189 109.18 147.16 112.13 1.5469 -IC C23 C21 *C22 H2R 1.5469 112.13 -120.96 108.38 1.1106 -IC H2R C21 *C22 H2S 1.1106 108.38 -117.19 107.82 1.1080 -IC C1 C2 C3 O31 1.5514 110.13 177.33 112.10 1.4464 -IC O31 C2 *C3 HX 1.4464 112.10 -126.05 108.82 1.1147 -IC HX C2 *C3 HY 1.1147 108.82 -114.63 106.97 1.1139 -IC C2 C3 O31 C31 1.5557 112.10 -95.35 115.74 1.3256 -IC C3 O31 C31 C32 1.4464 115.74 176.51 108.73 1.5289 -IC C32 O31 *C31 O32 1.5289 108.73 179.39 126.49 1.2173 -IC O31 C31 C32 C33 1.3256 108.73 -164.90 111.78 1.5438 -IC C33 C31 *C32 H2X 1.5438 111.78 -121.18 107.70 1.1089 -IC H2X C31 *C32 H2Y 1.1089 107.70 -117.52 108.21 1.1093 -IC C21 C22 C23 C24 1.5267 112.13 -173.46 112.29 1.5354 -IC C24 C22 *C23 H3R 1.5354 112.29 -123.07 110.79 1.1131 -IC H3R C22 *C23 H3S 1.1131 110.79 -117.84 108.75 1.1160 -IC C22 C23 C24 C25 1.5469 112.29 -73.86 114.15 1.5392 -IC C25 C23 *C24 H4R 1.5392 114.15 -121.75 109.46 1.1137 -IC H4R C23 *C24 H4S 1.1137 109.46 -116.12 108.02 1.1136 -IC C23 C24 C25 C26 1.5354 114.15 138.76 112.43 1.5367 -IC C26 C24 *C25 H5R 1.5367 112.43 -121.50 110.46 1.1121 -IC H5R C24 *C25 H5S 1.1121 110.46 -117.08 108.30 1.1134 -IC C24 C25 C26 C27 1.5392 112.43 -80.69 112.18 1.5362 -IC C27 C25 *C26 H6R 1.5362 112.18 -120.78 109.92 1.1128 -IC H6R C25 *C26 H6S 1.1128 109.92 -117.54 108.59 1.1129 -IC C25 C26 C27 C28 1.5367 112.18 157.36 113.40 1.5360 -IC C28 C26 *C27 H7R 1.5360 113.40 -120.39 108.49 1.1126 -IC H7R C26 *C27 H7S 1.1126 108.49 -116.63 109.16 1.1122 -IC C26 C27 C28 C29 1.5362 113.40 171.72 113.83 1.5403 -IC C29 C27 *C28 H8R 1.5403 113.83 -121.54 109.21 1.1130 -IC H8R C27 *C28 H8S 1.1130 109.21 -116.82 108.47 1.1133 -IC C27 C28 C29 C210 1.5360 113.83 48.81 115.14 1.5405 -IC C210 C28 *C29 H9R 1.5405 115.14 123.12 108.85 1.1124 -IC H9R C28 *C29 H9S 1.1124 108.85 116.31 108.22 1.1140 -IC C28 C29 C210 C211 1.5403 115.14 57.49 115.62 1.5392 -IC C211 C29 *C21 H10R 5.5834 20.76 82.55 12.77 5.2155 -IC H10R C29 *C21 H10S 5.2155 12.77 -29.19 18.29 6.7126 -IC C29 C210 C211 C212 1.5405 115.62 61.83 115.64 1.5400 -IC C212 C210 *C21 H11R 6.9148 21.84 -27.60 20.30 5.0048 -IC H11R C210 *C21 H11S 5.0048 20.30 60.48 20.63 5.1267 -IC C210 C211 C212 C213 1.5392 115.64 68.06 114.54 1.5387 -IC C213 C211 *C21 H12R 7.8860 10.25 -61.74 16.43 6.8022 -IC H12R C211 *C21 H12S 6.8022 16.43 -53.00 8.88 7.5347 -IC C211 C212 C213 C214 1.5400 114.54 -96.54 114.70 1.5325 -IC C214 C212 *C21 H13R 8.9829 11.30 -76.75 10.99 8.4977 -IC H13R C212 *C21 H13S 8.4977 10.99 37.09 16.91 7.4427 -IC C212 C213 C214 H14R 1.5387 114.70 -58.95 110.31 1.1111 -IC H14R C213 *C21 H14S 9.5741 9.14 -78.92 7.58 9.7374 -IC H14R C213 *C21 H14T 9.5741 9.14 -43.73 14.18 8.6761 -IC C31 C32 C33 C34 1.5289 111.78 -179.81 112.76 1.5334 -IC C34 C32 *C33 H3X 1.5334 112.76 -120.90 109.05 1.1126 -IC H3X C32 *C33 H3Y 1.1126 109.05 -117.56 109.79 1.1148 -IC C32 C33 C34 C35 1.5438 112.76 -179.27 112.12 1.5371 -IC C35 C33 *C34 H4X 1.5371 112.12 -121.69 108.46 1.1110 -IC H4X C33 *C34 H4Y 1.1110 108.46 -117.05 109.47 1.1128 -IC C33 C34 C35 C36 1.5334 112.12 -177.32 113.98 1.5395 -IC C36 C34 *C35 H5X 1.5395 113.98 -120.62 108.03 1.1141 -IC H5X C34 *C35 H5Y 1.1141 108.03 -116.11 109.21 1.1116 -IC C34 C35 C36 C37 1.5371 113.98 67.64 114.63 1.5396 -IC C37 C35 *C36 H6X 1.5396 114.63 -121.76 108.19 1.1135 -IC H6X C35 *C36 H6Y 1.1135 108.19 -116.59 108.91 1.1134 -IC C35 C36 C37 C38 1.5395 114.63 69.45 113.46 1.5389 -IC C38 C36 *C37 H7X 1.5389 113.46 -123.20 109.09 1.1099 -IC H7X C36 *C37 H7Y 1.1099 109.09 -116.49 108.73 1.1135 -IC C36 C37 C38 C39 1.5396 113.46 -174.23 114.27 1.5408 -IC C39 C37 *C38 H8X 1.5408 114.27 -120.60 107.53 1.1141 -IC H8X C37 *C38 H8Y 1.1141 107.53 -116.34 110.06 1.1095 -IC C37 C38 C39 C310 1.5389 114.27 77.75 115.25 1.5942 -IC C310 C38 *C39 H9X 1.5942 115.25 -124.52 109.22 1.1126 -IC H9X C38 *C39 H9Y 1.1126 109.22 -114.49 108.25 1.1149 -IC C38 C39 C310 C311 1.5408 115.25 -1.83 128.87 1.5918 -IC C311 C39 *C31 H10X 5.9864 15.43 -44.24 11.75 7.2949 -IC H10X C39 *C31 H10Y 7.2949 11.75 91.51 11.63 7.2571 -IC C39 C310 C311 C312 1.5942 128.87 122.79 114.86 1.5432 -IC C312 C310 *C31 H11X 5.9352 18.57 -131.67 3.88 5.2775 -IC H11X C310 *C31 H11Y 5.2775 3.88 -148.78 13.72 5.9318 -IC C310 C311 C312 C313 1.5918 114.86 -107.36 114.68 1.5403 -IC C313 C311 *C31 H12X 5.3509 25.70 57.62 21.12 5.6041 -IC H12X C311 *C31 H12Y 5.6041 21.12 -28.67 17.17 7.0158 -IC C311 C312 C313 C314 1.5432 114.68 73.28 115.35 1.5320 -IC C314 C312 *C31 H13X 6.3480 24.10 4.58 16.30 4.2989 -IC H13X C312 *C31 H13Y 4.2989 16.30 46.63 21.34 5.5244 -IC C312 C313 C314 H14X 1.5403 115.35 -64.19 110.85 1.1089 -IC H14X C313 *C31 H14Y 6.4590 18.46 50.83 19.65 6.2760 -IC H14X C313 *C31 H14Z 6.4590 18.46 36.61 7.86 7.3589 - -RESI DMPA -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidic acid -! -! R1 - CH2 -! | -! R2 - CH -! | (-) -! CH2 - PO4 - H -! -! Polar Head and glycerol backbone -GROUP ! H12 - ! | -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.82 ! \ / alpha3 -ATOM O14 O2L -0.82 ! P (+) -ATOM O12 OHL -0.68 ! / \ alpha2 -ATOM H12 HOL 0.34 ! (-) O14 O11 -ATOM O11 OSLP -0.62 ! | -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL3 -0.27 ! | -ATOM H14R HAL3 0.09 ! H14R---C214--H14S | -ATOM H14S HAL3 0.09 ! | -ATOM H14T HAL3 0.09 ! H14T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL3 -0.27 ! | -ATOM H14X HAL3 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL3 0.09 ! | -ATOM H14Z HAL3 0.09 ! H14Z - -! Polar Head -BOND O12 P P O11 P O13 P O14 -BOND O12 H12 O11 C1 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 H14T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 H14Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC O11 P O12 H12 1.5789 105.28 179.39 105.08 0.9601 -IC O12 O11 *P O13 1.5667 105.28 111.83 112.10 1.4709 -IC O12 O11 *P O14 1.5667 105.28 -111.35 111.87 1.4700 -IC O12 P O11 C1 1.5667 105.28 -68.74 121.14 1.4306 -IC P O11 C1 C2 1.5789 121.14 94.60 111.38 1.5535 -IC C2 O11 *C1 HA 1.5535 111.38 -124.61 113.12 1.1163 -IC HA O11 *C1 HB 1.1163 113.12 -117.86 107.52 1.1125 -IC O11 C1 C2 C3 1.4306 111.38 34.79 111.14 1.5566 -IC C3 C1 *C2 O21 1.5566 111.14 119.87 110.44 1.4391 -IC C3 C1 *C2 HS 1.5566 111.14 -117.42 108.74 1.1158 -IC C1 C2 O21 C21 1.5535 110.44 72.92 116.07 1.3132 -IC C2 O21 C21 C22 1.4391 116.07 -176.55 107.94 1.5301 -IC C22 O21 *C21 O22 1.5301 107.94 -177.86 126.98 1.2166 -IC O21 C21 C22 C23 1.3132 107.94 161.44 112.88 1.5461 -IC C23 C21 *C22 H2R 1.5461 112.88 -121.42 107.99 1.1101 -IC H2R C21 *C22 H2S 1.1101 107.99 -116.61 107.35 1.1081 -IC C1 C2 C3 O31 1.5535 111.14 178.34 111.61 1.4464 -IC O31 C2 *C3 HX 1.4464 111.61 -125.67 108.73 1.1145 -IC HX C2 *C3 HY 1.1145 108.73 -115.18 107.65 1.1128 -IC C2 C3 O31 C31 1.5566 111.61 -92.62 116.14 1.3219 -IC C3 O31 C31 C32 1.4464 116.14 172.46 108.16 1.5293 -IC C32 O31 *C31 O32 1.5293 108.16 179.61 127.04 1.2163 -IC O31 C31 C32 C33 1.3219 108.16 -165.86 112.47 1.5442 -IC C33 C31 *C32 H2X 1.5442 112.47 -121.22 107.28 1.1091 -IC H2X C31 *C32 H2Y 1.1091 107.28 -117.11 108.17 1.1093 -IC C21 C22 C23 C24 1.5301 112.88 -179.46 112.01 1.5353 -IC C24 C22 *C23 H3R 1.5353 112.01 -122.58 110.58 1.1132 -IC H3R C22 *C23 H3S 1.1132 110.58 -117.58 108.46 1.1152 -IC C22 C23 C24 C25 1.5461 112.01 -76.56 113.48 1.5387 -IC C25 C23 *C24 H4R 1.5387 113.48 -121.53 109.58 1.1132 -IC H4R C23 *C24 H4S 1.1132 109.58 -116.31 108.08 1.1132 -IC C23 C24 C25 C26 1.5353 113.48 141.29 113.06 1.5362 -IC C26 C24 *C25 H5R 1.5362 113.06 -121.25 110.07 1.1126 -IC H5R C24 *C25 H5S 1.1126 110.07 -116.77 108.36 1.1131 -IC C24 C25 C26 C27 1.5387 113.06 -79.04 112.34 1.5366 -IC C27 C25 *C26 H6R 1.5366 112.34 -120.02 109.21 1.1133 -IC H6R C25 *C26 H6S 1.1133 109.21 -117.63 109.27 1.1124 -IC C25 C26 C27 C28 1.5362 112.34 173.35 112.96 1.5348 -IC C28 C26 *C27 H7R 1.5348 112.96 -121.40 109.06 1.1128 -IC H7R C26 *C27 H7S 1.1128 109.06 -116.95 108.88 1.1129 -IC C26 C27 C28 C29 1.5366 112.96 172.03 113.68 1.5380 -IC C29 C27 *C28 H8R 1.5380 113.68 -121.52 109.14 1.1129 -IC H8R C27 *C28 H8S 1.1129 109.14 -117.01 108.49 1.1135 -IC C27 C28 C29 C210 1.5348 113.68 53.19 113.73 1.5374 -IC C210 C28 *C29 H9R 1.5374 113.73 121.72 108.40 1.1126 -IC H9R C28 *C29 H9S 1.1126 108.40 116.86 109.29 1.1131 -IC C28 C29 C210 C211 1.5380 113.73 168.39 113.38 1.5380 -IC C211 C29 *C21 H10R 7.3620 20.35 -50.22 17.35 6.2941 -IC H10R C29 *C21 H10S 6.2941 17.35 60.06 12.17 5.4122 -IC C29 C210 C211 C212 1.5374 113.38 -102.08 113.97 1.5389 -IC C212 C210 *C21 H11R 8.2919 13.68 44.45 18.11 6.9239 -IC H11R C210 *C21 H11S 6.9239 18.11 31.91 10.90 8.0810 -IC C210 C211 C212 C213 1.5380 113.97 60.74 114.36 1.5347 -IC C213 C211 *C21 H12R 9.1967 12.69 44.64 16.08 7.8088 -IC H12R C211 *C21 H12S 7.8088 16.08 29.26 9.70 9.0362 -IC C211 C212 C213 C214 1.5389 114.36 178.80 113.09 1.5310 -IC C214 C212 *C21 H13R 10.2849 9.96 -37.09 14.45 8.6808 -IC H13R C212 *C21 H13S 8.6808 14.45 -37.48 10.07 9.7760 -IC C212 C213 C214 H14R 1.5347 113.09 179.23 110.64 1.1108 -IC H14R C213 *C21 H14S 10.9911 7.12 79.61 7.64 10.9245 -IC H14R C213 *C21 H14T 10.9911 7.12 38.17 12.33 9.9358 -IC C31 C32 C33 C34 1.5293 112.47 -174.51 111.81 1.5321 -IC C34 C32 *C33 H3X 1.5321 111.81 -121.75 109.76 1.1134 -IC H3X C32 *C33 H3Y 1.1134 109.76 -117.95 109.57 1.1147 -IC C32 C33 C34 C35 1.5442 111.81 -179.26 112.87 1.5358 -IC C35 C33 *C34 H4X 1.5358 112.87 -121.38 108.05 1.1123 -IC H4X C33 *C34 H4Y 1.1123 108.05 -116.78 109.64 1.1132 -IC C33 C34 C35 C36 1.5321 112.87 -168.27 112.56 1.5361 -IC C36 C34 *C35 H5X 1.5361 112.56 -121.53 108.31 1.1133 -IC H5X C34 *C35 H5Y 1.1133 108.31 -117.07 109.66 1.1128 -IC C34 C35 C36 C37 1.5358 112.56 78.69 112.29 1.5364 -IC C37 C35 *C36 H6X 1.5364 112.29 -122.01 108.94 1.1127 -IC H6X C35 *C36 H6Y 1.1127 108.94 -117.55 109.44 1.1131 -IC C35 C36 C37 C38 1.5361 112.29 -168.17 113.36 1.5354 -IC C38 C36 *C37 H7X 1.5354 113.36 -122.16 108.81 1.1128 -IC H7X C36 *C37 H7Y 1.1128 108.81 -116.52 109.03 1.1099 -IC C36 C37 C38 C39 1.5364 113.36 -173.54 113.83 1.5407 -IC C39 C37 *C38 H8X 1.5407 113.83 -123.68 109.70 1.1121 -IC H8X C37 *C38 H8Y 1.1121 109.70 -116.58 107.67 1.1145 -IC C37 C38 C39 C310 1.5354 113.83 -73.53 116.32 1.5934 -IC C310 C38 *C39 H9X 1.5934 116.32 -121.02 108.05 1.1150 -IC H9X C38 *C39 H9Y 1.1150 108.05 -114.19 108.91 1.1132 -IC C38 C39 C310 C311 1.5407 116.32 6.13 130.96 1.5905 -IC C311 C39 *C31 H10X 7.5249 17.78 -47.48 9.72 7.8180 -IC H10X C39 *C31 H10Y 7.8180 9.72 70.87 11.62 8.8894 -IC C39 C310 C311 C312 1.5934 130.96 122.16 114.97 1.5461 -IC C312 C310 *C31 H11X 7.0205 15.64 88.13 9.86 6.7847 -IC H11X C310 *C31 H11Y 6.7847 9.86 -34.46 14.77 8.1780 -IC C310 C311 C312 C313 1.5905 114.97 -94.65 115.98 1.5419 -IC C313 C311 *C31 H12X 5.7287 16.69 56.04 16.50 7.0228 -IC H12X C311 *C31 H12Y 7.0228 16.50 -43.96 16.17 7.8860 -IC C311 C312 C313 C314 1.5461 115.98 87.01 115.71 1.5333 -IC C314 C312 *C31 H13X 6.1529 21.53 -59.25 6.65 4.9479 -IC H13X C312 *C31 H13Y 4.9479 6.65 125.45 14.12 5.4998 -IC C312 C313 C314 H14X 1.5419 115.71 -65.51 111.33 1.1087 -IC H14X C313 *C31 H14Y 6.5701 19.02 37.82 22.34 5.4586 -IC H14X C313 *C31 H14Z 6.5701 19.02 49.36 15.67 7.0597 - -RESI DMPG -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylglycerol -! -! R1 - CH2 -! | -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH(OH) - CH2OH -! -! Polar Head and glycerol backbone -GROUP ! -ATOM C13 CTL2 0.05 ! -ATOM H13A HAL2 0.09 ! H13A -ATOM H13B HAL2 0.09 ! | -ATOM OC3 OHL -0.65 ! | -ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 -GROUP ! | -ATOM C12 CTL1 0.14 ! | -ATOM H12A HAL1 0.09 ! | -ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 -ATOM HO2 HOL 0.42 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL3 -0.27 ! | -ATOM H14R HAL3 0.09 ! H14R---C214--H14S | -ATOM H14S HAL3 0.09 ! | -ATOM H14T HAL3 0.09 ! H14T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL3 -0.27 ! | -ATOM H14X HAL3 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL3 0.09 ! | -ATOM H14Z HAL3 0.09 ! H14Z - -! Polar Head -BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 -BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 H14T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 H14Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 C12 C11 O12 1.5492 112.61 39.08 112.05 1.4332 -IC OC3 C13 C12 C11 1.4273 110.57 41.85 112.61 1.5531 -IC OC3 C12 *C13 H13A 1.4273 110.57 -119.10 109.19 1.1121 -IC OC3 C12 *C13 H13B 1.4273 110.57 122.38 109.91 1.1106 -IC C12 C13 OC3 HO3 1.5492 110.57 -58.22 102.68 0.9724 -IC C11 C13 *C12 OC2 1.5531 112.61 122.46 110.08 1.4233 -IC OC2 C13 *C12 H12A 1.4233 110.08 118.05 108.42 1.1125 -IC C13 C12 OC2 HO2 1.5492 110.08 -83.06 103.49 0.9780 -IC O12 C12 *C11 H11A 1.4332 112.05 -117.95 107.12 1.1130 -IC H11A C12 *C11 H11B 1.1130 107.12 -114.86 110.00 1.1169 -IC C12 C11 O12 P 1.5531 112.05 98.93 120.46 1.5860 -IC C11 O12 P O11 1.4332 120.46 -62.16 100.61 1.5949 -IC O11 O12 *P O13 1.5949 100.61 -114.96 109.25 1.4761 -IC O11 O12 *P O14 1.5949 100.61 113.98 109.18 1.4764 -IC O12 P O11 C1 1.5860 100.61 -99.43 118.25 1.4319 -IC P O11 C1 C2 1.5949 118.25 -175.15 110.39 1.5502 -IC C2 O11 *C1 HA 1.5502 110.39 -121.33 110.79 1.1139 -IC HA O11 *C1 HB 1.1139 110.79 -120.07 110.82 1.1172 -IC O11 C1 C2 C3 1.4319 110.39 53.51 111.21 1.5541 -IC C3 C1 *C2 O21 1.5541 111.21 119.86 109.38 1.4369 -IC C3 C1 *C2 HS 1.5541 111.21 -117.66 108.61 1.1166 -IC C1 C2 O21 C21 1.5502 109.38 77.93 115.26 1.3167 -IC C2 O21 C21 C22 1.4369 115.26 -172.76 108.18 1.5287 -IC C22 O21 *C21 O22 1.5287 108.18 -179.77 126.45 1.2185 -IC O21 C21 C22 C23 1.3167 108.18 -169.25 113.11 1.5462 -IC C23 C21 *C22 H2R 1.5462 113.11 122.41 107.63 1.1094 -IC H2R C21 *C22 H2S 1.1094 107.63 116.57 107.12 1.1098 -IC C1 C2 C3 O31 1.5502 111.21 -166.56 111.78 1.4442 -IC O31 C2 *C3 HX 1.4442 111.78 -126.14 109.25 1.1143 -IC HX C2 *C3 HY 1.1143 109.25 -115.50 107.44 1.1131 -IC C2 C3 O31 C31 1.5541 111.78 -93.02 117.00 1.3225 -IC C3 O31 C31 C32 1.4442 117.00 178.72 108.12 1.5310 -IC C32 O31 *C31 O32 1.5310 108.12 178.18 126.85 1.2164 -IC O31 C31 C32 C33 1.3225 108.12 -157.23 113.09 1.5449 -IC C33 C31 *C32 H2X 1.5449 113.09 121.71 108.25 1.1099 -IC H2X C31 *C32 H2Y 1.1099 108.25 116.97 107.26 1.1090 -IC C21 C22 C23 C24 1.5287 113.11 -172.18 112.95 1.5374 -IC C24 C22 *C23 H3R 1.5374 112.95 -121.90 109.32 1.1135 -IC H3R C22 *C23 H3S 1.1135 109.32 -117.44 109.53 1.1153 -IC C22 C23 C24 C25 1.5462 112.95 -56.90 113.51 1.5355 -IC C25 C23 *C24 H4R 1.5355 113.51 -121.64 108.81 1.1132 -IC H4R C23 *C24 H4S 1.1132 108.81 -117.03 108.89 1.1135 -IC C23 C24 C25 C26 1.5374 113.51 -177.01 112.98 1.5358 -IC C26 C24 *C25 H5R 1.5358 112.98 -120.25 109.14 1.1132 -IC H5R C24 *C25 H5S 1.1132 109.14 -117.41 109.11 1.1120 -IC C24 C25 C26 C27 1.5355 112.98 -173.30 113.10 1.5381 -IC C27 C25 *C26 H6R 1.5381 113.10 -122.92 109.70 1.1120 -IC H6R C25 *C26 H6S 1.1120 109.70 -117.15 108.04 1.1141 -IC C25 C26 C27 C28 1.5358 113.10 -69.10 114.00 1.5391 -IC C28 C26 *C27 H7R 1.5391 114.00 -121.38 108.86 1.1133 -IC H7R C26 *C27 H7S 1.1133 108.86 -116.07 108.55 1.1131 -IC C26 C27 C28 C29 1.5381 114.00 126.36 113.71 1.5381 -IC C29 C27 *C28 H8R 1.5381 113.71 -122.22 109.96 1.1122 -IC H8R C27 *C28 H8S 1.1122 109.96 -116.63 108.39 1.1134 -IC C27 C28 C29 C210 1.5391 113.71 -71.33 113.21 1.5374 -IC C210 C28 *C29 H9R 1.5374 113.21 123.08 109.33 1.1111 -IC H9R C28 *C29 H9S 1.1111 109.33 116.99 108.53 1.1137 -IC C28 C29 C210 C211 1.5381 113.21 -177.16 113.69 1.5373 -IC C211 C29 *C21 H10R 6.7466 20.34 -53.81 9.34 5.4537 -IC H10R C29 *C21 H10S 5.4537 9.34 114.37 12.24 5.7425 -IC C29 C210 C211 C212 1.5374 113.69 -99.55 114.37 1.5384 -IC C212 C210 *C21 H11R 6.8917 21.93 51.85 19.82 6.3258 -IC H11R C210 *C21 H11S 6.3258 19.82 -8.11 11.82 7.8041 -IC C210 C211 C212 C213 1.5373 114.37 63.27 114.43 1.5340 -IC C213 C211 *C21 H12R 7.8244 18.59 29.82 18.40 5.9629 -IC H12R C211 *C21 H12S 5.9629 18.40 25.12 16.35 7.5133 -IC C211 C212 C213 C214 1.5384 114.43 175.20 112.89 1.5310 -IC C214 C212 *C21 H13R 8.4144 15.48 -51.97 16.84 7.4437 -IC H13R C212 *C21 H13S 7.4437 16.84 -15.01 8.47 8.7319 -IC C212 C213 C214 H14R 1.5340 112.89 179.31 110.77 1.1108 -IC H14R C213 *C21 H14S 9.2035 11.48 22.44 16.11 7.7219 -IC H14R C213 *C21 H14T 9.2035 11.48 55.92 12.67 8.9837 -IC C31 C32 C33 C34 1.5310 113.09 -178.28 111.59 1.5346 -IC C34 C32 *C33 H3X 1.5346 111.59 -120.83 109.33 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.33 -117.99 110.03 1.1144 -IC C32 C33 C34 C35 1.5449 111.59 -174.31 113.11 1.5364 -IC C35 C33 *C34 H4X 1.5364 113.11 -122.25 108.62 1.1122 -IC H4X C33 *C34 H4Y 1.1122 108.62 -116.91 108.87 1.1136 -IC C33 C34 C35 C36 1.5346 113.11 178.97 113.24 1.5389 -IC C36 C34 *C35 H5X 1.5389 113.24 -120.22 107.97 1.1141 -IC H5X C34 *C35 H5Y 1.1141 107.97 -116.72 109.51 1.1114 -IC C34 C35 C36 C37 1.5364 113.24 73.83 113.88 1.5375 -IC C37 C35 *C36 H6X 1.5375 113.88 -121.61 108.15 1.1135 -IC H6X C35 *C36 H6Y 1.1135 108.15 -116.83 109.39 1.1129 -IC C35 C36 C37 C38 1.5389 113.88 76.26 113.19 1.5381 -IC C38 C36 *C37 H7X 1.5381 113.19 -122.91 109.29 1.1105 -IC H7X C36 *C37 H7Y 1.1105 109.29 -116.75 109.13 1.1135 -IC C36 C37 C38 C39 1.5375 113.19 -167.61 113.26 1.5378 -IC C39 C37 *C38 H8X 1.5378 113.26 -121.09 107.81 1.1135 -IC H8X C37 *C38 H8Y 1.1135 107.81 -116.68 110.45 1.1117 -IC C37 C38 C39 C310 1.5381 113.26 100.04 113.52 1.5398 -IC C310 C38 *C39 H9X 1.5398 113.52 -123.52 109.65 1.1119 -IC H9X C38 *C39 H9Y 1.1119 109.65 -117.03 108.47 1.1143 -IC C38 C39 C310 C311 1.5378 113.52 -60.17 114.06 1.5370 -IC C311 C39 *C31 H10X 6.4738 13.56 -53.13 14.93 7.9571 -IC H10X C39 *C31 H10Y 7.9571 14.93 46.49 14.58 8.6271 -IC C39 C310 C311 C312 1.5398 114.06 -176.63 113.77 1.5373 -IC C312 C310 *C31 H11X 6.3576 17.14 168.76 2.60 5.6838 -IC H11X C310 *C31 H11Y 5.6838 2.60 -93.22 14.15 6.5946 -IC C310 C311 C312 C313 1.5370 113.77 -64.55 113.62 1.5352 -IC C313 C311 *C31 H12X 6.4874 22.88 53.04 18.77 5.5392 -IC H12X C311 *C31 H12Y 5.5392 18.77 -5.18 16.79 7.3137 -IC C311 C312 C313 C314 1.5373 113.62 -174.69 113.22 1.5307 -IC C314 C312 *C31 H13X 6.7455 22.28 -48.62 15.57 7.4716 -IC H13X C312 *C31 H13Y 7.4716 15.57 -1.88 19.78 5.7427 -IC C312 C313 C314 H14X 1.5352 113.22 -59.68 110.52 1.1110 -IC H14X C313 *C31 H14Y 7.6334 15.18 -48.36 17.66 7.1324 -IC H14X C313 *C31 H14Z 7.6334 15.18 -10.75 19.60 5.9480 - -RESI DPPC 0.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylcholine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - N(CH3)3 -! -! Polar Head and glycerol backbone -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C13 CTL5 -0.35 ! H15A-C15-H15C -ATOM H13A HL 0.25 ! | -ATOM H13B HL 0.25 ! H13B | H14A -ATOM H13C HL 0.25 ! | | | -ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) -ATOM H14A HL 0.25 ! | | | -ATOM H14B HL 0.25 ! H13C | H14C -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! | alpha6 -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -ATOM C12 CTL2 -0.10 ! H12A--C12---H12B -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! | -GROUP ! alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL3 -0.27 ! | -ATOM H16R HAL3 0.09 ! H16R---C216--H16S | -ATOM H16S HAL3 0.09 ! | -ATOM H16T HAL3 0.09 ! H16T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 H16T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 N C12 C11 1.4954 110.61 57.30 116.86 1.5411 -IC C15 N C12 C11 1.4975 109.67 -179.96 116.86 1.5411 -IC C13 C12 *N C14 1.4954 110.61 -119.72 108.04 1.5030 -IC C13 C12 *N C15 1.4954 110.61 122.74 109.67 1.4975 -IC C12 N C13 H13A 1.5222 110.61 -177.62 111.18 1.0811 -IC H13A N *C13 H13B 1.0811 111.18 119.00 109.33 1.0870 -IC H13A N *C13 H13C 1.0811 111.18 -122.05 111.32 1.0813 -IC C12 N C14 H14A 1.5222 108.04 55.75 111.02 1.0953 -IC H14A N *C14 H14B 1.0953 111.02 123.86 113.88 1.0740 -IC H14A N *C14 H14C 1.0953 111.02 -112.40 110.25 1.0937 -IC C12 N C15 H15A 1.5222 109.67 176.85 110.89 1.0820 -IC H15A N *C15 H15B 1.0820 110.89 121.48 111.48 1.0813 -IC H15A N *C15 H15C 1.0820 110.89 -118.74 109.66 1.0876 -IC C11 N *C12 H12A 1.5411 116.86 -126.39 111.90 1.0787 -IC H12A N *C12 H12B 1.0787 111.90 -116.29 108.17 1.0973 -IC N C12 C11 O12 1.5222 116.86 127.40 108.21 1.4230 -IC O12 C12 *C11 H11A 1.4230 108.21 -123.09 113.27 1.1137 -IC H11A C12 *C11 H11B 1.1137 113.27 -118.71 109.20 1.1129 -IC C12 C11 O12 P 1.5411 108.21 -68.07 118.42 1.5874 -IC C11 O12 P O11 1.4230 118.42 -166.83 104.01 1.5775 -IC O11 O12 *P O13 1.5775 104.01 117.90 108.15 1.4792 -IC O11 O12 *P O14 1.5775 104.01 -117.24 106.77 1.4822 -IC O12 P O11 C1 1.5874 104.01 178.48 118.38 1.4312 -IC P O11 C1 C2 1.5775 118.38 167.50 110.65 1.5505 -IC C2 O11 *C1 HA 1.5505 110.65 -119.12 111.48 1.1171 -IC HA O11 *C1 HB 1.1171 111.48 -120.88 110.00 1.1145 -IC O11 C1 C2 C3 1.4312 110.65 176.57 110.77 1.5573 -IC C3 C1 *C2 O21 1.5573 110.77 120.75 108.04 1.4418 !defines S chirality -IC C3 C1 *C2 HS 1.5573 110.77 -118.27 106.63 1.1170 !defines S chirality -IC C1 C2 O21 C21 1.5505 108.04 147.09 115.01 1.3179 -IC C2 O21 C21 C22 1.4418 115.01 179.22 108.80 1.5292 -IC C22 O21 *C21 O22 1.5292 108.80 -178.84 126.50 1.2187 -IC O21 C21 C22 C23 1.3179 108.80 -177.42 111.91 1.5450 -IC C23 C21 *C22 H2R 1.5450 111.91 -121.60 107.88 1.1091 -IC H2R C21 *C22 H2S 1.1091 107.88 -117.29 107.69 1.1091 -IC C1 C2 C3 O31 1.5505 110.77 174.77 112.55 1.4433 -IC O31 C2 *C3 HX 1.4433 112.55 -118.38 106.64 1.1128 -IC HX C2 *C3 HY 1.1128 106.64 -115.20 109.46 1.1144 -IC C2 C3 O31 C31 1.5573 112.55 88.07 115.30 1.3310 -IC C3 O31 C31 C32 1.4433 115.30 -172.19 108.29 1.5287 -IC C32 O31 *C31 O32 1.5287 108.29 -179.12 125.69 1.2167 -IC O31 C31 C32 C33 1.3310 108.29 -167.41 113.60 1.5449 -IC C33 C31 *C32 H2X 1.5449 113.60 -121.15 107.11 1.1105 -IC H2X C31 *C32 H2Y 1.1105 107.11 -116.79 108.04 1.1091 -IC C21 C22 C23 C24 1.5292 111.91 176.40 112.78 1.5339 -IC C24 C22 *C23 H3R 1.5339 112.78 -120.84 109.53 1.1148 -IC H3R C22 *C23 H3S 1.1148 109.53 -117.51 109.55 1.1144 -IC C22 C23 C24 C25 1.5450 112.78 -179.42 112.02 1.5348 -IC C25 C23 *C24 H4R 1.5348 112.02 -121.40 109.42 1.1129 -IC H4R C23 *C24 H4S 1.1129 109.42 -117.70 109.09 1.1132 -IC C23 C24 C25 C26 1.5339 112.02 177.20 113.15 1.5345 -IC C26 C24 *C25 H5R 1.5345 113.15 -121.11 108.85 1.1137 -IC H5R C24 *C25 H5S 1.1137 108.85 -117.08 109.10 1.1133 -IC C24 C25 C26 C27 1.5348 113.15 -179.00 112.16 1.5349 -IC C27 C25 *C26 H6R 1.5349 112.16 -121.50 109.37 1.1128 -IC H6R C25 *C26 H6S 1.1128 109.37 -117.60 108.99 1.1133 -IC C25 C26 C27 C28 1.5345 112.16 177.46 113.03 1.5345 -IC C28 C26 *C27 H7R 1.5345 113.03 -121.07 108.86 1.1136 -IC H7R C26 *C27 H7S 1.1136 108.86 -117.16 109.14 1.1132 -IC C26 C27 C28 C29 1.5349 113.03 -178.73 112.29 1.5348 -IC C29 C27 *C28 H8R 1.5348 112.29 -121.53 109.34 1.1129 -IC H8R C27 *C28 H8S 1.1129 109.34 -117.54 108.99 1.1133 -IC C27 C28 C29 C210 1.5345 112.29 177.77 112.89 1.5345 -IC C210 C28 *C29 H9R 1.5345 112.89 -121.06 108.89 1.1135 -IC H9R C28 *C29 H9S 1.1135 108.89 -117.23 109.16 1.1131 -IC C28 C29 C210 C211 1.5348 112.89 -178.85 112.40 1.5348 -IC C211 C29 *C210 H10R 1.5348 112.40 -121.51 109.29 1.1130 -IC H10R C29 *C210 H10S 1.1130 109.29 -117.49 109.00 1.1133 -IC C29 C210 C211 C212 1.5345 112.40 178.16 112.78 1.5345 -IC C212 C210 *C211 H11R 1.5345 112.78 -121.11 108.96 1.1135 -IC H11R C210 *C211 H11S 1.1135 108.96 -117.30 109.16 1.1131 -IC C210 C211 C212 C213 1.5348 112.78 -179.23 112.49 1.5347 -IC C213 C211 *C212 H12R 1.5347 112.49 -121.45 109.24 1.1130 -IC H12R C211 *C212 H12S 1.1130 109.24 -117.45 109.03 1.1133 -IC C211 C212 C213 C214 1.5345 112.49 178.82 112.71 1.5347 -IC C214 C212 *C213 H13R 1.5347 112.71 -121.19 109.01 1.1133 -IC H13R C212 *C213 H13S 1.1133 109.01 -117.33 109.14 1.1131 -IC C212 C213 C214 C215 1.5347 112.71 -179.59 112.61 1.5341 -IC C215 C213 *C214 H14R 1.5341 112.61 -121.38 109.18 1.1131 -IC H14R C213 *C214 H14S 1.1131 109.18 -117.39 109.09 1.1133 -IC C213 C214 C215 C216 1.5347 112.61 179.60 113.33 1.5309 -IC C216 C214 *C215 H15R 1.5309 113.33 -121.65 108.72 1.1142 -IC H15R C214 *C215 H15S 1.1142 108.72 -116.62 108.76 1.1141 -IC C214 C215 C216 H16R 1.5341 113.33 -59.94 110.45 1.1113 -IC H16R C215 *C216 H16S 1.1113 110.45 119.88 110.47 1.1113 -IC H16R C215 *C216 H16T 1.1113 110.45 -120.04 110.63 1.1112 -IC C31 C32 C33 C34 1.5287 113.60 179.68 111.12 1.5341 -IC C34 C32 *C33 H3X 1.5341 111.12 -120.80 109.72 1.1137 -IC H3X C32 *C33 H3Y 1.1137 109.72 -118.17 109.87 1.1142 -IC C32 C33 C34 C35 1.5449 111.12 -176.44 113.54 1.5344 -IC C35 C33 *C34 H4X 1.5344 113.54 -121.87 109.02 1.1135 -IC H4X C33 *C34 H4Y 1.1135 109.02 -117.04 108.81 1.1137 -IC C33 C34 C35 C36 1.5341 113.54 178.53 111.77 1.5349 -IC C36 C34 *C35 H5X 1.5349 111.77 -120.78 109.03 1.1132 -IC H5X C34 *C35 H5Y 1.1132 109.03 -117.69 109.50 1.1128 -IC C34 C35 C36 C37 1.5344 111.77 -176.24 113.37 1.5344 -IC C37 C35 *C36 H6X 1.5344 113.37 -122.00 109.13 1.1132 -IC H6X C35 *C36 H6Y 1.1132 109.13 -117.05 108.69 1.1137 -IC C35 C36 C37 C38 1.5349 113.37 177.81 111.98 1.5349 -IC C38 C36 *C37 H7X 1.5349 111.98 -120.73 108.96 1.1133 -IC H7X C36 *C37 H7Y 1.1133 108.96 -117.64 109.48 1.1127 -IC C36 C37 C38 C39 1.5344 111.98 -176.74 113.17 1.5344 -IC C39 C37 *C38 H8X 1.5344 113.17 -121.93 109.18 1.1131 -IC H8X C37 *C38 H8Y 1.1131 109.18 -117.13 108.74 1.1137 -IC C37 C38 C39 C310 1.5349 113.17 177.75 112.16 1.5348 -IC C310 C38 *C39 H9X 1.5348 112.16 -120.81 108.99 1.1133 -IC H9X C38 *C39 H9Y 1.1133 108.99 -117.58 109.40 1.1128 -IC C38 C39 C310 C311 1.5344 112.16 -177.62 113.02 1.5345 -IC C311 C39 *C310 H10X 1.5345 113.02 -121.78 109.17 1.1131 -IC H10X C39 *C310 H10Y 1.1131 109.17 -117.21 108.84 1.1136 -IC C39 C310 C311 C312 1.5348 113.02 178.36 112.30 1.5348 -IC C312 C310 *C311 H11X 1.5348 112.30 -120.94 109.01 1.1133 -IC H11X C310 *C311 H11Y 1.1133 109.01 -117.52 109.31 1.1129 -IC C310 C311 C312 C313 1.5345 112.30 -178.23 112.89 1.5345 -IC C313 C311 *C312 H12X 1.5345 112.89 -121.63 109.15 1.1131 -IC H12X C311 *C312 H12Y 1.1131 109.15 -117.28 108.93 1.1135 -IC C311 C312 C313 C314 1.5348 112.89 178.95 112.43 1.5350 -IC C314 C312 *C313 H13X 1.5350 112.43 -121.07 109.04 1.1133 -IC H13X C312 *C313 H13Y 1.1133 109.04 -117.48 109.23 1.1130 -IC C312 C313 C314 C315 1.5345 112.43 -178.86 112.82 1.5338 -IC C315 C313 *C314 H14X 1.5338 112.82 -121.48 109.14 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.14 -117.32 109.05 1.1133 -IC C313 C314 C315 C316 1.5350 112.82 179.62 113.25 1.5310 -IC C316 C314 *C315 H15X 1.5310 113.25 -121.59 108.75 1.1141 -IC H15X C314 *C315 H15Y 1.1141 108.75 -116.70 108.80 1.1140 -IC C314 C315 C316 H16X 1.5338 113.25 -59.74 110.45 1.1114 -IC H16X C315 *C316 H16Y 1.1114 110.45 119.85 110.46 1.1113 -IC H16X C315 *C316 H16Z 1.1114 110.45 -120.06 110.62 1.1112 - -RESI DPPE 0.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylethanolamine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL2 0.13 ! | -ATOM H12A HAL2 0.09 ! H12A--C12---H12B -ATOM H12B HAL2 0.09 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL3 -0.27 ! | -ATOM H16R HAL3 0.09 ! H16R---C216--H16S | -ATOM H16S HAL3 0.09 ! | -ATOM H16T HAL3 0.09 ! H16T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 H16T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.5057 110.97 -62.47 110.71 1.4270 -IC HN1 C12 *N HN2 1.0638 106.70 113.19 110.24 1.0543 -IC HN1 C12 *N HN3 1.0638 106.70 -120.35 114.80 1.0324 -IC HN1 N C12 C11 1.0638 106.70 3.91 110.97 1.5406 -IC C11 N *C12 H12A 1.5406 110.97 122.22 108.24 1.1075 -IC H12A N *C12 H12B 1.1075 108.24 118.08 107.49 1.1112 -IC O12 C12 *C11 H11A 1.4270 110.71 -118.29 108.33 1.1146 -IC H11A C12 *C11 H11B 1.1146 108.33 -116.10 110.62 1.1176 -IC C12 C11 O12 P 1.5406 110.71 100.57 121.92 1.5871 -IC C11 O12 P O11 1.4270 121.92 -154.88 102.25 1.5814 -IC O11 O12 *P O13 1.5814 102.25 -118.56 109.16 1.4678 -IC O11 O12 *P O14 1.5814 102.25 113.09 104.81 1.4835 -IC O12 P O11 C1 1.5871 102.25 -23.47 121.99 1.4280 -IC P O11 C1 C2 1.5814 121.99 89.21 111.06 1.5474 -IC C2 O11 *C1 HA 1.5474 111.06 -123.17 112.41 1.1160 -IC HA O11 *C1 HB 1.1160 112.41 -117.95 108.85 1.1130 -IC O11 C1 C2 C3 1.4280 111.06 58.02 110.50 1.5580 -IC C3 C1 *C2 O21 1.5580 110.50 122.15 107.35 1.4388 -IC C3 C1 *C2 HS 1.5580 110.50 -117.62 106.68 1.1147 -IC C1 C2 O21 C21 1.5474 107.35 146.88 114.92 1.3210 -IC C2 O21 C21 C22 1.4388 114.92 -171.74 110.19 1.5316 -IC C22 O21 *C21 O22 1.5316 110.19 176.46 125.87 1.2200 -IC O21 C21 C22 C23 1.3210 110.19 -31.58 115.14 1.5479 -IC C23 C21 *C22 H2R 1.5479 115.14 -122.28 107.22 1.1099 -IC H2R C21 *C22 H2S 1.1099 107.22 -116.10 106.69 1.1099 -IC C1 C2 C3 O31 1.5474 110.50 -179.86 113.76 1.4446 -IC O31 C2 *C3 HX 1.4446 113.76 -119.55 106.72 1.1128 -IC HX C2 *C3 HY 1.1128 106.72 -114.85 108.93 1.1152 -IC C2 C3 O31 C31 1.5580 113.76 80.37 115.81 1.3230 -IC C3 O31 C31 C32 1.4446 115.81 177.76 109.41 1.5249 -IC C32 O31 *C31 O32 1.5249 109.41 -178.66 126.04 1.2219 -IC O31 C31 C32 C33 1.3230 109.41 -162.24 111.90 1.5452 -IC C33 C31 *C32 H2X 1.5452 111.90 120.83 108.03 1.1097 -IC H2X C31 *C32 H2Y 1.1097 108.03 117.34 107.97 1.1097 -IC C21 C22 C23 C24 1.5316 115.14 172.56 111.78 1.5351 -IC C24 C22 *C23 H3R 1.5351 111.78 -120.43 110.86 1.1141 -IC H3R C22 *C23 H3S 1.1141 110.86 -118.29 108.87 1.1110 -IC C22 C23 C24 C25 1.5479 111.78 175.20 114.13 1.5388 -IC C25 C23 *C24 H4R 1.5388 114.13 -122.15 109.40 1.1117 -IC H4R C23 *C24 H4S 1.1117 109.40 -116.51 108.51 1.1140 -IC C23 C24 C25 C26 1.5351 114.13 -66.85 114.10 1.5388 -IC C26 C24 *C25 H5R 1.5388 114.10 -119.38 107.26 1.1154 -IC H5R C24 *C25 H5S 1.1154 107.26 -116.50 110.11 1.1114 -IC C24 C25 C26 C27 1.5388 114.10 100.57 113.97 1.5381 -IC C27 C25 *C26 H6R 1.5381 113.97 -124.26 109.29 1.1102 -IC H6R C25 *C26 H6S 1.1102 109.29 -116.46 108.45 1.1145 -IC C25 C26 C27 C28 1.5388 113.97 -177.48 113.00 1.5388 -IC C28 C26 *C27 H7R 1.5388 113.00 -120.02 107.81 1.1143 -IC H7R C26 *C27 H7S 1.1143 107.81 -116.70 110.61 1.1095 -IC C26 C27 C28 C29 1.5381 113.00 73.51 114.48 1.5394 -IC C29 C27 *C28 H8R 1.5394 114.48 121.55 109.10 1.1131 -IC H8R C27 *C28 H8S 1.1131 109.10 116.45 108.17 1.1129 -IC C27 C28 C29 C210 1.5388 114.48 75.29 113.06 1.5373 -IC C210 C28 *C29 H9R 1.5373 113.06 119.46 108.33 1.1143 -IC H9R C28 *C29 H9S 1.1143 108.33 117.04 110.12 1.1106 -IC C28 C29 C210 C211 1.5394 113.06 -179.99 113.53 1.5392 -IC C211 C29 *C21 H10R 5.7263 24.45 -52.33 19.56 6.4218 -IC H10R C29 *C21 H10S 6.4218 19.56 -7.26 16.47 4.6680 -IC C29 C210 C211 C212 1.5373 113.53 107.52 113.66 1.5393 -IC C212 C210 *C21 H11R 4.5647 26.89 25.24 19.43 6.4275 -IC H11R C210 *C21 H11S 6.4275 19.43 -49.66 19.34 6.3953 -IC C210 C211 C212 C213 1.5392 113.66 -67.51 114.71 1.5372 -IC C213 C211 *C21 H12R 3.9020 22.44 -113.11 15.60 4.0036 -IC H12R C211 *C21 H12S 4.0036 15.60 51.31 22.29 5.1729 -IC C211 C212 C213 C214 1.5393 114.71 -73.19 113.34 1.5359 -IC C214 C212 *C21 H13R 5.1258 30.02 -21.12 24.58 3.1078 -IC H13R C212 *C21 H13S 3.1078 24.58 67.39 28.08 3.7253 -IC C212 C213 C214 C215 1.5372 113.34 179.89 113.82 1.5359 -IC C215 C213 *C21 H14R 5.2338 28.21 -55.53 17.24 5.5482 -IC H14R C213 *C21 H14S 5.5482 17.24 78.44 8.05 5.9707 -IC C213 C214 C215 C216 1.5359 113.82 -66.88 113.92 1.5311 -IC C216 C214 *C21 H15R 5.3823 28.19 -53.75 25.03 4.6187 -IC H15R C214 *C21 H15S 4.6187 25.03 9.17 18.56 6.2799 -IC C214 C215 C216 H16R 1.5359 113.92 -178.32 110.68 1.1109 -IC H16R C215 *C21 H16S 5.8584 21.81 48.56 19.67 6.2163 -IC H16R C215 *C21 H16T 5.8584 21.81 34.57 24.54 4.5432 -IC C31 C32 C33 C34 1.5249 111.90 173.88 112.09 1.5326 -IC C34 C32 *C33 H3X 1.5326 112.09 121.48 110.07 1.1135 -IC H3X C32 *C33 H3Y 1.1135 110.07 118.51 109.64 1.1148 -IC C32 C33 C34 C35 1.5452 112.09 -177.02 112.91 1.5371 -IC C35 C33 *C34 H4X 1.5371 112.91 -122.36 108.99 1.1120 -IC H4X C33 *C34 H4Y 1.1120 108.99 -117.01 109.04 1.1140 -IC C33 C34 C35 C36 1.5326 112.91 177.47 112.62 1.5375 -IC C36 C34 *C35 H5X 1.5375 112.62 -119.93 108.27 1.1141 -IC H5X C34 *C35 H5Y 1.1141 108.27 -117.45 110.11 1.1117 -IC C34 C35 C36 C37 1.5371 112.62 73.42 113.16 1.5383 -IC C37 C35 *C36 H6X 1.5383 113.16 -122.28 107.64 1.1110 -IC H6X C35 *C36 H6Y 1.1110 107.64 -116.60 109.48 1.1132 -IC C35 C36 C37 C38 1.5375 113.16 -173.58 114.67 1.5422 -IC C38 C36 *C37 H7X 1.5422 114.67 -121.06 108.09 1.1138 -IC H7X C36 *C37 H7Y 1.1138 108.09 -115.65 109.43 1.1074 -IC C36 C37 C38 C39 1.5383 114.67 60.50 116.34 1.5430 -IC C39 C37 *C38 H8X 1.5430 116.34 -120.51 107.04 1.1150 -IC H8X C37 *C38 H8Y 1.1150 107.04 -115.94 109.39 1.1128 -IC C37 C38 C39 C310 1.5422 116.34 81.64 116.19 1.5424 -IC C310 C38 *C39 H9X 1.5424 116.19 118.69 107.12 1.1159 -IC H9X C38 *C39 H9Y 1.1159 107.12 115.61 110.64 1.1092 -IC C38 C39 C310 C311 1.5430 116.19 -62.61 115.21 1.5371 -IC C311 C39 *C31 H10X 7.2268 16.24 34.33 13.86 8.9713 -IC H10X C39 *C31 H10Y 8.9713 13.86 -48.51 13.27 9.2942 -IC C39 C310 C311 C312 1.5424 115.21 -160.44 113.61 1.5376 -IC C312 C310 *C31 H11X 7.5244 17.04 -67.94 12.19 7.1444 -IC H11X C310 *C31 H11Y 7.1444 12.19 116.65 2.95 6.3634 -IC C310 C311 C312 C313 1.5371 113.61 100.82 114.93 1.5418 -IC C313 C311 *C31 H12X 7.1363 20.81 -28.85 12.13 8.6337 -IC H12X C311 *C31 H12Y 8.6337 12.13 -24.87 17.15 7.2190 -IC C311 C312 C313 C314 1.5376 114.93 -70.22 115.41 1.5381 -IC C314 C312 *C31 H13X 8.0163 18.95 -52.25 16.37 7.5529 -IC H13X C312 *C31 H13Y 7.5529 16.37 30.89 13.81 6.0545 -IC C312 C313 C314 C315 1.5418 115.41 92.50 114.00 1.5357 -IC C315 C313 *C31 H14X 7.5706 19.91 -46.93 13.27 8.3565 -IC H14X C313 *C31 H14Y 8.3565 13.27 57.02 8.44 8.9732 -IC C313 C314 C315 C316 1.5381 114.00 178.22 113.12 1.5307 -IC C316 C314 *C31 H15X 8.7835 16.73 -10.98 13.46 6.6927 -IC H15X C314 *C31 H15Y 6.6927 13.46 54.64 15.58 7.4175 -IC C314 C315 C316 H16X 1.5357 113.12 60.42 110.36 1.1113 -IC H16X C315 *C31 H16Y 9.6613 4.19 -21.95 13.28 8.6928 -IC H16X C315 *C31 H16Z 9.6613 4.19 -77.33 10.61 9.1221 - -RESI DPPS -1.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylserine -! -! R1 - CH2 -! | (-) -! R2 - CH CO2 -! | (-) | (+) -! CH2 - PO4 - CH2 - CH - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! | -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 -ATOM H12A HBL 0.10 ! | -GROUP ! | O13A (-) -ATOM C13 CCL 0.34 ! | || -ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B -ATOM O13B OCL -0.67 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL3 -0.27 ! | -ATOM H16R HAL3 0.09 ! H16R---C216--H16S | -ATOM H16S HAL3 0.09 ! | -ATOM H16T HAL3 0.09 ! H16T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND O13B C13 C13 C12 -DOUBLE C13 O13A -BOND C12 H12A C12 C11 C1 O11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 H16T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.4892 109.79 -66.07 111.86 1.4332 -IC N C12 C13 O13B 1.4892 108.30 177.11 118.01 1.2553 -IC HN1 C12 *N HN2 1.0293 111.95 119.77 101.90 1.0502 -IC HN1 C12 *N HN3 1.0293 111.95 -122.92 108.25 1.0597 -IC HN1 N C12 C11 1.0293 111.95 127.72 109.79 1.5597 -IC C11 N *C12 C13 1.5597 109.79 122.24 108.30 1.5440 -IC C13 N *C12 H12A 1.5440 108.30 117.18 109.21 1.0794 -IC O13B C12 *C13 O13A 1.2553 118.01 -178.54 118.17 1.2648 -IC O12 C12 *C11 H11A 1.4332 111.86 -118.46 107.28 1.1149 -IC H11A C12 *C11 H11B 1.1149 107.28 -115.37 110.30 1.1160 -IC C12 C11 O12 P 1.5597 111.86 94.99 122.93 1.5835 -IC C11 O12 P O11 1.4332 122.93 -142.74 101.19 1.5825 -IC O11 O12 *P O13 1.5825 101.19 -116.49 110.28 1.4734 -IC O11 O12 *P O14 1.5825 101.19 112.69 106.84 1.4821 -IC O12 P O11 C1 1.5835 101.19 -39.85 119.07 1.4288 -IC P O11 C1 C2 1.5825 119.07 -174.92 110.29 1.5511 -IC C2 O11 *C1 HA 1.5511 110.29 -120.67 110.89 1.1147 -IC HA O11 *C1 HB 1.1147 110.89 -120.35 110.50 1.1166 -IC O11 C1 C2 C3 1.4288 110.29 48.35 111.17 1.5568 -IC C3 C1 *C2 O21 1.5568 111.17 120.41 109.13 1.4417 -IC C3 C1 *C2 HS 1.5568 111.17 -117.26 108.54 1.1162 -IC C1 C2 O21 C21 1.5511 109.13 74.41 113.96 1.3221 -IC C2 O21 C21 C22 1.4417 113.96 -167.99 109.53 1.5272 -IC C22 O21 *C21 O22 1.5272 109.53 -179.65 126.21 1.2174 -IC O21 C21 C22 C23 1.3221 109.53 64.25 112.68 1.5472 -IC C23 C21 *C22 H2R 1.5472 112.68 -121.83 108.11 1.1086 -IC H2R C21 *C22 H2S 1.1086 108.11 -117.26 107.11 1.1097 -IC C1 C2 C3 O31 1.5511 111.17 -177.57 112.74 1.4497 -IC O31 C2 *C3 HX 1.4497 112.74 -119.77 106.93 1.1126 -IC HX C2 *C3 HY 1.1126 106.93 -114.79 109.26 1.1151 -IC C2 C3 O31 C31 1.5568 112.74 84.35 114.46 1.3283 -IC C3 O31 C31 C32 1.4497 114.46 -179.97 109.38 1.5308 -IC C32 O31 *C31 O32 1.5308 109.38 179.93 126.01 1.2155 -IC O31 C31 C32 C33 1.3283 109.38 -170.84 111.34 1.5485 -IC C33 C31 *C32 H2X 1.5485 111.34 121.61 108.40 1.1087 -IC H2X C31 *C32 H2Y 1.1087 108.40 117.43 107.14 1.1088 -IC C21 C22 C23 C24 1.5272 112.68 175.56 111.73 1.5363 -IC C24 C22 *C23 H3R 1.5363 111.73 -120.81 110.11 1.1145 -IC H3R C22 *C23 H3S 1.1145 110.11 -117.48 109.04 1.1116 -IC C22 C23 C24 C25 1.5472 111.73 173.71 114.56 1.5410 -IC C25 C23 *C24 H4R 1.5410 114.56 -123.15 109.70 1.1117 -IC H4R C23 *C24 H4S 1.1117 109.70 -116.25 107.41 1.1147 -IC C23 C24 C25 C26 1.5363 114.56 -101.06 113.88 1.5404 -IC C26 C24 *C25 H5R 1.5404 113.88 -117.91 107.22 1.1152 -IC H5R C24 *C25 H5S 1.1152 107.22 -116.69 110.63 1.1112 -IC C24 C25 C26 C27 1.5410 113.88 78.48 113.78 1.5359 -IC C27 C25 *C26 H6R 1.5359 113.78 -122.82 108.25 1.1113 -IC H6R C25 *C26 H6S 1.1113 108.25 -116.47 109.24 1.1134 -IC C25 C26 C27 C28 1.5404 113.78 -167.71 114.19 1.5391 -IC C28 C26 *C27 H7R 1.5391 114.19 -122.39 108.82 1.1132 -IC H7R C26 *C27 H7S 1.1132 108.82 -116.22 109.45 1.1093 -IC C26 C27 C28 C29 1.5359 114.19 63.84 114.54 1.5407 -IC C29 C27 *C28 H8R 1.5407 114.54 -123.40 109.69 1.1120 -IC H8R C27 *C28 H8S 1.1120 109.69 -116.61 107.71 1.1148 -IC C27 C28 C29 C210 1.5391 114.54 47.95 113.52 1.5387 -IC C210 C28 *C29 H9R 1.5387 113.52 121.39 108.13 1.1124 -IC H9R C28 *C29 H9S 1.1124 108.13 116.73 109.70 1.1119 -IC C28 C29 C210 C211 1.5407 113.52 163.36 114.10 1.5371 -IC C211 C29 *C21 H10R 6.4029 22.05 -57.44 14.61 5.3325 -IC H10R C29 *C21 H10S 5.3325 14.61 103.70 10.12 4.9740 -IC C29 C210 C211 C212 1.5387 114.10 -103.31 113.12 1.5385 -IC C212 C210 *C21 H11R 6.8707 21.06 49.29 21.37 5.9018 -IC H11R C210 *C21 H11S 5.9018 21.37 6.40 12.59 7.3666 -IC C210 C211 C212 C213 1.5371 113.12 64.11 114.92 1.5375 -IC C213 C211 *C21 H12R 7.9157 17.01 58.55 15.73 7.4795 -IC H12R C211 *C21 H12S 7.4795 15.73 -29.21 19.67 6.0830 -IC C211 C212 C213 C214 1.5385 114.92 72.92 113.24 1.5357 -IC C214 C212 *C21 H13R 9.2399 7.09 23.37 16.22 7.6363 -IC H13R C212 *C21 H13S 7.6363 16.22 48.45 12.87 8.2194 -IC C212 C213 C214 C215 1.5375 113.24 179.54 113.61 1.5368 -IC C215 C213 *C21 H14R 10.3725 4.79 -62.68 11.93 9.1709 -IC H14R C213 *C21 H14S 9.1709 11.93 -59.77 8.46 9.6559 -IC C213 C214 C215 C216 1.5357 113.61 -60.55 114.65 1.5327 -IC C216 C214 *C21 H15R 10.8653 11.50 -58.65 11.55 10.1771 -IC H15R C214 *C21 H15S 10.1771 11.55 -14.52 4.14 11.2725 -IC C214 C215 C216 H16R 1.5368 114.65 -175.03 110.26 1.1114 -IC H16R C215 *C21 H16S 11.8086 8.52 8.95 12.18 10.1775 -IC H16R C215 *C21 H16T 11.8086 8.52 49.95 10.86 11.1647 -IC C31 C32 C33 C34 1.5308 111.34 -178.05 114.31 1.5377 -IC C34 C32 *C33 H3X 1.5377 114.31 121.43 109.27 1.1154 -IC H3X C32 *C33 H3Y 1.1154 109.27 116.81 109.17 1.1147 -IC C32 C33 C34 C35 1.5485 114.31 61.00 113.22 1.5352 -IC C35 C33 *C34 H4X 1.5352 113.22 -122.19 109.81 1.1134 -IC H4X C33 *C34 H4Y 1.1134 109.81 -117.41 108.08 1.1148 -IC C33 C34 C35 C36 1.5377 113.22 167.33 113.42 1.5371 -IC C36 C34 *C35 H5X 1.5371 113.42 -121.19 109.26 1.1136 -IC H5X C34 *C35 H5Y 1.1136 109.26 -117.18 108.56 1.1100 -IC C34 C35 C36 C37 1.5352 113.42 170.70 113.15 1.5402 -IC C37 C35 *C36 H6X 1.5402 113.15 -122.74 110.16 1.1113 -IC H6X C35 *C36 H6Y 1.1113 110.16 -116.48 107.91 1.1132 -IC C35 C36 C37 C38 1.5371 113.15 -107.42 114.17 1.5413 -IC C38 C36 *C37 H7X 1.5413 114.17 -119.83 108.30 1.1143 -IC H7X C36 *C37 H7Y 1.1143 108.30 -116.34 109.57 1.1116 -IC C36 C37 C38 C39 1.5402 114.17 57.75 115.11 1.5391 -IC C39 C37 *C38 H8X 1.5391 115.11 -120.86 107.77 1.1143 -IC H8X C37 *C38 H8Y 1.1143 107.77 -116.36 109.13 1.1127 -IC C37 C38 C39 C310 1.5413 115.11 66.40 114.23 1.5367 -IC C310 C38 *C39 H9X 1.5367 114.23 120.97 108.85 1.1133 -IC H9X C38 *C39 H9Y 1.1133 108.85 116.45 108.65 1.1110 -IC C38 C39 C310 C311 1.5391 114.23 -179.12 113.89 1.5404 -IC C311 C39 *C31 H10X 6.2934 21.31 -47.35 17.01 7.4132 -IC H10X C39 *C31 H10Y 7.4132 17.01 -17.22 15.51 5.7158 -IC C39 C310 C311 C312 1.5367 113.89 58.71 114.22 1.5404 -IC C312 C310 *C31 H11X 5.3241 22.48 -57.41 19.30 6.1883 -IC H11X C310 *C31 H11Y 6.1883 19.30 38.38 16.93 7.3078 -IC C310 C311 C312 C313 1.5404 114.22 -99.82 114.24 1.5395 -IC C313 C311 *C31 H12X 6.2651 23.77 33.63 13.80 4.5403 -IC H12X C311 *C31 H12Y 4.5403 13.80 -82.82 17.81 4.9762 -IC C311 C312 C313 C314 1.5404 114.24 -73.49 113.17 1.5370 -IC C314 C312 *C31 H13X 7.3031 15.08 73.86 14.00 6.9234 -IC H13X C312 *C31 H13Y 6.9234 14.00 -34.30 21.82 5.8233 -IC C312 C313 C314 C315 1.5395 113.17 -176.13 113.94 1.5364 -IC C315 C313 *C31 H14X 8.3780 11.68 -41.53 18.01 6.9121 -IC H14X C313 *C31 H14Y 6.9121 18.01 -38.94 11.56 7.9207 -IC C313 C314 C315 C316 1.5370 113.94 -63.79 114.35 1.5316 -IC C316 C314 *C31 H15X 9.2795 11.54 -49.87 15.35 8.0230 -IC H15X C314 *C31 H15Y 8.0230 15.35 -34.00 8.38 9.1060 -IC C314 C315 C316 H16X 1.5364 114.35 -176.22 110.44 1.1109 -IC H16X C315 *C31 H16Y 10.1379 8.04 22.11 14.30 8.8264 -IC H16X C315 *C31 H16Z 10.1379 8.04 64.08 10.71 9.7633 - -RESI DPPA -1.00 ! 2,3 dipalmitoyl--D-glycero-1-Phosphatidic acid -! -! R1 - CH2 -! | -! R2 - CH -! | (-) -! CH2 - PO4 - H -! -! Polar Head and glycerol backbone -GROUP ! H12 - ! | -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.82 ! \ / alpha3 -ATOM O14 O2L -0.82 ! P (+) -ATOM O12 OHL -0.68 ! / \ alpha2 -ATOM H12 HOL 0.34 ! (-) O14 O11 -ATOM O11 OSLP -0.62 ! | -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL3 -0.27 ! | -ATOM H16R HAL3 0.09 ! H16R---C216--H16S | -ATOM H16S HAL3 0.09 ! | -ATOM H16T HAL3 0.09 ! H16T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND O12 P P O11 P O13 P O14 -BOND O12 H12 O11 C1 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 H16T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC O11 P O12 H12 1.5816 105.94 -176.82 105.36 0.9597 -IC O12 O11 *P O13 1.5645 105.94 112.01 111.41 1.4721 -IC O12 O11 *P O14 1.5645 105.94 -112.18 111.94 1.4702 -IC O12 P O11 C1 1.5645 105.94 -71.73 118.23 1.4314 -IC P O11 C1 C2 1.5816 118.23 -173.42 110.42 1.5524 -IC C2 O11 *C1 HA 1.5524 110.42 -121.50 111.27 1.1146 -IC HA O11 *C1 HB 1.1146 111.27 -120.30 110.09 1.1174 -IC O11 C1 C2 C3 1.4314 110.42 32.62 110.59 1.5581 -IC C3 C1 *C2 O21 1.5581 110.59 120.14 109.54 1.4411 -IC C3 C1 *C2 HS 1.5581 110.59 -117.28 108.89 1.1154 -IC C1 C2 O21 C21 1.5524 109.54 71.21 114.13 1.3179 -IC C2 O21 C21 C22 1.4411 114.13 -165.28 109.22 1.5267 -IC C22 O21 *C21 O22 1.5267 109.22 -179.94 126.59 1.2185 -IC O21 C21 C22 C23 1.3179 109.22 58.08 112.19 1.5464 -IC C23 C21 *C22 H2R 1.5464 112.19 -121.68 108.09 1.1086 -IC H2R C21 *C22 H2S 1.1086 108.09 -117.42 107.19 1.1092 -IC C1 C2 C3 O31 1.5524 110.59 168.87 113.51 1.4480 -IC O31 C2 *C3 HX 1.4480 113.51 -119.34 106.36 1.1130 -IC HX C2 *C3 HY 1.1130 106.36 -114.69 109.13 1.1153 -IC C2 C3 O31 C31 1.5581 113.51 77.85 114.96 1.3223 -IC C3 O31 C31 C32 1.4480 114.96 179.20 108.72 1.5297 -IC C32 O31 *C31 O32 1.5297 108.72 -179.17 126.48 1.2160 -IC O31 C31 C32 C33 1.3223 108.72 -172.45 111.89 1.5463 -IC C33 C31 *C32 H2X 1.5463 111.89 120.98 107.64 1.1092 -IC H2X C31 *C32 H2Y 1.1092 107.64 117.26 107.98 1.1084 -IC C21 C22 C23 C24 1.5267 112.19 175.92 112.10 1.5352 -IC C24 C22 *C23 H3R 1.5352 112.10 -121.22 110.20 1.1144 -IC H3R C22 *C23 H3S 1.1144 110.20 -117.09 109.01 1.1131 -IC C22 C23 C24 C25 1.5464 112.10 169.42 113.73 1.5400 -IC C25 C23 *C24 H4R 1.5400 113.73 -122.22 109.52 1.1125 -IC H4R C23 *C24 H4S 1.1125 109.52 -116.54 107.92 1.1137 -IC C23 C24 C25 C26 1.5352 113.73 -105.46 113.19 1.5398 -IC C26 C24 *C25 H5R 1.5398 113.19 -118.95 107.96 1.1143 -IC H5R C24 *C25 H5S 1.1143 107.96 -116.97 110.17 1.1121 -IC C24 C25 C26 C27 1.5400 113.19 71.19 113.63 1.5373 -IC C27 C25 *C26 H6R 1.5373 113.63 -122.19 107.57 1.1111 -IC H6R C25 *C26 H6S 1.1111 107.57 -116.44 109.54 1.1126 -IC C25 C26 C27 C28 1.5398 113.63 -162.37 114.47 1.5405 -IC C28 C26 *C27 H7R 1.5405 114.47 -122.52 108.53 1.1133 -IC H7R C26 *C27 H7S 1.1133 108.53 -115.83 109.51 1.1083 -IC C26 C27 C28 C29 1.5373 114.47 65.65 114.87 1.5417 -IC C29 C27 *C28 H8R 1.5417 114.87 -122.39 108.61 1.1125 -IC H8R C27 *C28 H8S 1.1125 108.61 -116.27 108.57 1.1124 -IC C27 C28 C29 C210 1.5405 114.87 57.11 115.92 1.5430 -IC C210 C28 *C29 H9R 1.5430 115.92 123.11 109.07 1.1124 -IC H9R C28 *C29 H9S 1.1124 109.07 115.74 108.00 1.1127 -IC C28 C29 C210 C211 1.5417 115.92 78.72 114.95 1.5410 -IC C211 C29 *C21 H10R 6.0413 22.61 59.73 18.34 6.0913 -IC H10R C29 *C21 H10S 6.0913 18.34 -12.50 7.26 4.6601 -IC C29 C210 C211 C212 1.5430 114.95 -116.06 115.09 1.5417 -IC C212 C210 *C21 H11R 5.1474 27.10 40.81 19.33 6.4028 -IC H11R C210 *C21 H11S 6.4028 19.33 -47.54 16.08 7.0023 -IC C210 C211 C212 C213 1.5410 115.09 81.88 115.76 1.5376 -IC C213 C211 *C21 H12R 5.3783 25.57 56.67 21.01 5.7167 -IC H12R C211 *C21 H12S 5.7167 21.01 1.43 11.63 4.1102 -IC C211 C212 C213 C214 1.5417 115.76 62.94 113.89 1.5364 -IC C214 C212 *C21 H13R 6.9012 18.22 21.04 24.57 4.9886 -IC H13R C212 *C21 H13S 4.9886 24.57 -50.12 24.50 5.1220 -IC C212 C213 C214 C215 1.5376 113.89 176.97 112.59 1.5336 -IC C215 C213 *C21 H14R 7.4931 12.95 -117.36 6.07 7.4528 -IC H14R C213 *C21 H14S 7.4528 6.07 -142.25 8.62 7.3321 -IC C213 C214 C215 C216 1.5364 112.59 -179.50 113.24 1.5310 -IC C216 C214 *C21 H15R 9.0163 10.48 19.44 17.53 7.1907 -IC H15R C214 *C21 H15S 7.1907 17.53 -48.83 17.21 7.3148 -IC C214 C215 C216 H16R 1.5336 113.24 -179.96 110.42 1.1113 -IC H16R C215 *C21 H16S 9.5324 5.29 -140.37 6.28 9.4718 -IC H16R C215 *C21 H16T 9.5324 5.29 115.15 7.56 9.3749 -IC C31 C32 C33 C34 1.5297 111.89 175.33 112.45 1.5336 -IC C34 C32 *C33 H3X 1.5336 112.45 122.11 109.85 1.1138 -IC H3X C32 *C33 H3Y 1.1138 109.85 117.51 109.20 1.1151 -IC C32 C33 C34 C35 1.5463 112.45 -176.15 112.80 1.5368 -IC C35 C33 *C34 H4X 1.5368 112.80 -122.23 109.26 1.1118 -IC H4X C33 *C34 H4Y 1.1118 109.26 -117.24 108.46 1.1133 -IC C33 C34 C35 C36 1.5336 112.80 172.61 113.83 1.5396 -IC C36 C34 *C35 H5X 1.5396 113.83 -119.92 107.88 1.1145 -IC H5X C34 *C35 H5Y 1.1145 107.88 -116.73 109.60 1.1120 -IC C34 C35 C36 C37 1.5368 113.83 69.29 114.47 1.5406 -IC C37 C35 *C36 H6X 1.5406 114.47 -123.10 108.54 1.1122 -IC H6X C35 *C36 H6Y 1.1122 108.54 -115.84 108.55 1.1136 -IC C35 C36 C37 C38 1.5396 114.47 -126.05 113.77 1.5406 -IC C38 C36 *C37 H7X 1.5406 113.77 -120.41 108.14 1.1139 -IC H7X C36 *C37 H7Y 1.1139 108.14 -116.16 109.81 1.1106 -IC C36 C37 C38 C39 1.5406 113.77 69.90 114.03 1.5380 -IC C39 C37 *C38 H8X 1.5380 114.03 -121.39 108.10 1.1134 -IC H8X C37 *C38 H8Y 1.1134 108.10 -116.87 109.43 1.1126 -IC C37 C38 C39 C310 1.5406 114.03 75.43 113.42 1.5362 -IC C310 C38 *C39 H9X 1.5362 113.42 120.82 109.22 1.1130 -IC H9X C38 *C39 H9Y 1.1130 109.22 116.90 109.06 1.1105 -IC C38 C39 C310 C311 1.5380 113.42 -162.61 114.37 1.5390 -IC C311 C39 *C31 H10X 5.8375 21.27 -28.85 16.15 7.6495 -IC H10X C39 *C31 H10Y 7.6495 16.15 -32.50 18.11 6.2888 -IC C39 C310 C311 C312 1.5362 114.37 -60.29 115.32 1.5386 -IC C312 C310 *C31 H11X 6.6466 22.60 -54.13 18.78 6.0145 -IC H11X C310 *C31 H11Y 6.0145 18.78 47.30 11.65 4.7624 -IC C310 C311 C312 C313 1.5390 115.32 92.00 113.74 1.5392 -IC C313 C311 *C31 H12X 6.4082 23.72 -51.80 18.18 6.7026 -IC H12X C311 *C31 H12Y 6.7026 18.18 36.79 9.70 7.7005 -IC C311 C312 C313 C314 1.5386 113.74 172.94 113.77 1.5392 -IC C314 C312 *C31 H13X 7.5107 19.80 50.20 19.05 6.6388 -IC H13X C312 *C31 H13Y 6.6388 19.05 -40.41 16.81 5.4015 -IC C312 C313 C314 C315 1.5392 113.77 96.33 114.54 1.5394 -IC C315 C313 *C31 H14X 8.8064 7.46 -27.12 16.78 7.2510 -IC H14X C313 *C31 H14Y 7.2510 16.78 -49.46 13.25 7.8478 -IC C313 C314 C315 C316 1.5392 114.54 -61.20 115.22 1.5318 -IC C316 C314 *C31 H15X 9.5613 10.75 -63.75 12.84 8.7045 -IC H15X C314 *C31 H15Y 8.7045 12.84 -43.72 4.79 9.5540 -IC C314 C315 C316 H16X 1.5394 115.22 -176.13 110.54 1.1109 -IC H16X C315 *C31 H16Y 10.5468 7.86 6.42 13.91 9.0878 -IC H16X C315 *C31 H16Z 10.5468 7.86 51.47 11.93 9.8230 - -RESI DPPG -1.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylglycerol -! -! R1 - CH2 -! | -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH(OH) - CH2OH -! -! Polar Head and glycerol backbone -GROUP ! -ATOM C13 CTL2 0.05 ! -ATOM H13A HAL2 0.09 ! H13A -ATOM H13B HAL2 0.09 ! | -ATOM OC3 OHL -0.65 ! | -ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 -GROUP ! | -ATOM C12 CTL1 0.14 ! | -ATOM H12A HAL1 0.09 ! | -ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 -ATOM HO2 HOL 0.42 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL3 -0.27 ! | -ATOM H16R HAL3 0.09 ! H16R---C216--H16S | -ATOM H16S HAL3 0.09 ! | -ATOM H16T HAL3 0.09 ! H16T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 -BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 H16T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 C12 C11 O12 1.5516 113.86 177.39 110.94 1.4329 -IC OC3 C13 C12 C11 1.4279 111.62 -65.28 113.86 1.5470 -IC OC3 C12 *C13 H13A 1.4279 111.62 121.64 109.30 1.1114 -IC OC3 C12 *C13 H13B 1.4279 111.62 -120.05 108.33 1.1124 -IC C12 C13 OC3 HO3 1.5516 111.62 -33.25 102.56 0.9680 -IC C11 C13 *C12 OC2 1.5470 113.86 121.19 110.87 1.4235 -IC OC2 C13 *C12 H12A 1.4235 110.87 118.76 108.06 1.1153 -IC C13 C12 OC2 HO2 1.5516 110.87 -162.63 100.60 0.9696 -IC O12 C12 *C11 H11A 1.4329 110.94 -119.23 108.49 1.1130 -IC H11A C12 *C11 H11B 1.1130 108.49 -115.94 109.18 1.1161 -IC C12 C11 O12 P 1.5470 110.94 93.63 120.04 1.5904 -IC C11 O12 P O11 1.4329 120.04 -164.47 101.59 1.5892 -IC O11 O12 *P O13 1.5892 101.59 -114.60 108.45 1.4755 -IC O11 O12 *P O14 1.5892 101.59 115.63 108.70 1.4781 -IC O12 P O11 C1 1.5904 101.59 -27.62 118.80 1.4303 -IC P O11 C1 C2 1.5892 118.80 -158.81 110.93 1.5511 -IC C2 O11 *C1 HA 1.5511 110.93 -121.63 110.24 1.1129 -IC HA O11 *C1 HB 1.1129 110.24 -120.25 111.14 1.1186 -IC O11 C1 C2 C3 1.4303 110.93 40.46 111.05 1.5560 -IC C3 C1 *C2 O21 1.5560 111.05 119.58 109.27 1.4407 -IC C3 C1 *C2 HS 1.5560 111.05 -118.08 109.07 1.1154 -IC C1 C2 O21 C21 1.5511 109.27 68.77 114.61 1.3180 -IC C2 O21 C21 C22 1.4407 114.61 -162.88 109.06 1.5280 -IC C22 O21 *C21 O22 1.5280 109.06 179.13 126.56 1.2166 -IC O21 C21 C22 C23 1.3180 109.06 53.17 112.18 1.5469 -IC C23 C21 *C22 H2R 1.5469 112.18 -121.75 108.04 1.1082 -IC H2R C21 *C22 H2S 1.1082 108.04 -117.37 107.14 1.1094 -IC C1 C2 C3 O31 1.5511 111.05 170.57 112.26 1.4479 -IC O31 C2 *C3 HX 1.4479 112.26 -118.84 106.67 1.1132 -IC HX C2 *C3 HY 1.1132 106.67 -115.02 109.54 1.1151 -IC C2 C3 O31 C31 1.5560 112.26 81.50 114.74 1.3253 -IC C3 O31 C31 C32 1.4479 114.74 -173.33 108.08 1.5332 -IC C32 O31 *C31 O32 1.5332 108.08 179.61 126.15 1.2144 -IC O31 C31 C32 C33 1.3253 108.08 -177.04 113.81 1.5470 -IC C33 C31 *C32 H2X 1.5470 113.81 120.66 106.88 1.1097 -IC H2X C31 *C32 H2Y 1.1097 106.88 116.70 107.98 1.1088 -IC C21 C22 C23 C24 1.5280 112.18 176.06 112.34 1.5342 -IC C24 C22 *C23 H3R 1.5342 112.34 -121.17 110.08 1.1143 -IC H3R C22 *C23 H3S 1.1143 110.08 -117.33 109.19 1.1136 -IC C22 C23 C24 C25 1.5469 112.34 172.23 113.38 1.5396 -IC C25 C23 *C24 H4R 1.5396 113.38 -121.91 109.32 1.1126 -IC H4R C23 *C24 H4S 1.1126 109.32 -116.59 108.35 1.1133 -IC C23 C24 C25 C26 1.5342 113.38 -110.46 113.02 1.5385 -IC C26 C24 *C25 H5R 1.5385 113.02 -119.35 108.07 1.1142 -IC H5R C24 *C25 H5S 1.1142 108.07 -116.98 110.21 1.1123 -IC C24 C25 C26 C27 1.5396 113.02 71.03 113.93 1.5386 -IC C27 C25 *C26 H6R 1.5386 113.93 -122.08 107.49 1.1113 -IC H6R C25 *C26 H6S 1.1113 107.49 -115.96 109.74 1.1126 -IC C25 C26 C27 C28 1.5385 113.93 -147.59 113.65 1.5384 -IC C28 C26 *C27 H7R 1.5384 113.65 -122.39 108.56 1.1131 -IC H7R C26 *C27 H7S 1.1131 108.56 -116.03 110.04 1.1090 -IC C26 C27 C28 C29 1.5386 113.65 71.07 114.17 1.5413 -IC C29 C27 *C28 H8R 1.5413 114.17 -122.30 108.62 1.1126 -IC H8R C27 *C28 H8S 1.1126 108.62 -116.50 108.97 1.1126 -IC C27 C28 C29 C210 1.5384 114.17 63.16 115.43 1.5418 -IC C210 C28 *C29 H9R 1.5418 115.43 121.54 108.37 1.1128 -IC H9R C28 *C29 H9S 1.1128 108.37 116.25 109.17 1.1117 -IC C28 C29 C210 C211 1.5413 115.43 63.77 114.21 1.5383 -IC C211 C29 *C21 H10R 5.7002 24.22 61.29 19.31 5.4148 -IC H10R C29 *C21 H10S 5.4148 19.31 -45.05 6.15 4.1763 -IC C29 C210 C211 C212 1.5418 114.21 -100.84 113.98 1.5369 -IC C212 C210 *C21 H11R 5.2218 28.62 50.44 22.04 5.7557 -IC H11R C210 *C21 H11S 5.7557 22.04 -37.21 14.50 6.7798 -IC C210 C211 C212 C213 1.5383 113.98 -177.16 114.12 1.5399 -IC C213 C211 *C21 H12R 6.2275 24.49 -10.79 18.11 4.1637 -IC H12R C211 *C21 H12S 4.1637 18.11 -40.97 22.34 5.4886 -IC C211 C212 C213 C214 1.5369 114.12 -62.39 113.99 1.5381 -IC C214 C212 *C21 H13R 7.6683 7.46 34.04 19.37 6.2621 -IC H13R C212 *C21 H13S 6.2621 19.37 -51.02 19.78 6.1349 -IC C212 C213 C214 C215 1.5399 113.99 100.10 113.99 1.5357 -IC C215 C213 *C21 H14R 8.5188 9.30 155.53 5.65 8.2786 -IC H14R C213 *C21 H14S 8.2786 5.65 -74.03 12.62 7.7720 -IC C213 C214 C215 C216 1.5381 113.99 -177.56 112.99 1.5303 -IC C216 C214 *C21 H15R 9.9341 7.78 -54.23 13.51 8.6789 -IC H15R C214 *C21 H15S 8.6789 13.51 47.42 15.44 8.1446 -IC C214 C215 C216 H16R 1.5357 112.99 60.73 110.35 1.1114 -IC H16R C215 *C21 H16S 10.0022 9.94 -71.95 4.09 10.5937 -IC H16R C215 *C21 H16T 10.0022 9.94 70.49 6.25 10.4440 -IC C31 C32 C33 C34 1.5332 113.81 -69.76 113.48 1.5379 -IC C34 C32 *C33 H3X 1.5379 113.48 -120.04 107.81 1.1134 -IC H3X C32 *C33 H3Y 1.1134 107.81 -116.77 110.11 1.1132 -IC C32 C33 C34 C35 1.5470 113.48 -174.70 113.05 1.5388 -IC C35 C33 *C34 H4X 1.5388 113.05 -119.75 108.33 1.1150 -IC H4X C33 *C34 H4Y 1.1150 108.33 -117.08 109.89 1.1110 -IC C33 C34 C35 C36 1.5379 113.05 78.95 113.54 1.5371 -IC C36 C34 *C35 H5X 1.5371 113.54 -121.79 108.12 1.1132 -IC H5X C34 *C35 H5Y 1.1132 108.12 -116.65 109.34 1.1131 -IC C34 C35 C36 C37 1.5388 113.54 79.35 112.97 1.5380 -IC C37 C35 *C36 H6X 1.5380 112.97 -122.73 108.56 1.1104 -IC H6X C35 *C36 H6Y 1.1104 108.56 -116.99 109.20 1.1133 -IC C35 C36 C37 C38 1.5371 112.97 -169.78 113.78 1.5391 -IC C38 C36 *C37 H7X 1.5391 113.78 -121.49 108.40 1.1136 -IC H7X C36 *C37 H7Y 1.1136 108.40 -116.03 109.71 1.1109 -IC C36 C37 C38 C39 1.5380 113.78 63.43 114.72 1.5407 -IC C39 C37 *C38 H8X 1.5407 114.72 -122.16 108.70 1.1128 -IC H8X C37 *C38 H8Y 1.1128 108.70 -116.71 108.42 1.1134 -IC C37 C38 C39 C310 1.5391 114.72 57.40 113.74 1.5377 -IC C310 C38 *C39 H9X 1.5377 113.74 121.23 108.61 1.1128 -IC H9X C38 *C39 H9Y 1.1128 108.61 116.24 109.15 1.1087 -IC C38 C39 C310 C311 1.5407 113.74 177.22 114.38 1.5396 -IC C311 C39 *C31 H10X 6.7302 21.15 -51.66 12.25 5.4275 -IC H10X C39 *C31 H10Y 5.4275 12.25 -2.84 17.29 7.1341 -IC C39 C310 C311 C312 1.5377 114.38 98.32 114.24 1.5401 -IC C312 C310 *C31 H11X 5.7098 23.45 8.45 15.08 7.6585 -IC H11X C310 *C31 H11Y 7.6585 15.08 -47.85 17.43 7.1025 -IC C310 C311 C312 C313 1.5396 114.24 -72.50 116.35 1.5390 -IC C313 C311 *C31 H12X 5.6215 22.21 -78.42 9.29 4.7736 -IC H12X C311 *C31 H12Y 4.7736 9.29 19.65 18.78 6.2615 -IC C311 C312 C313 C314 1.5401 116.35 -73.79 114.08 1.5401 -IC C314 C312 *C31 H13X 7.0335 20.16 38.94 22.48 5.4367 -IC H13X C312 *C31 H13Y 5.4367 22.48 -52.01 21.71 4.9428 -IC C312 C313 C314 C315 1.5390 114.08 98.09 114.78 1.5367 -IC C315 C313 *C31 H14X 8.0336 8.09 -74.65 14.63 7.0784 -IC H14X C313 *C31 H14Y 7.0784 14.63 -65.72 8.61 7.5607 -IC C313 C314 C315 C316 1.5401 114.78 70.46 113.76 1.5324 -IC C316 C314 *C31 H15X 7.9760 18.37 14.50 5.89 9.0340 -IC H15X C314 *C31 H15Y 9.0340 5.89 40.94 14.15 8.1542 -IC C314 C315 C316 H16X 1.5367 113.76 178.55 110.62 1.1105 -IC H16X C315 *C31 H16Y 8.9048 13.62 -43.76 15.54 8.1029 -IC H16X C315 *C31 H16Z 8.9048 13.62 0.25 15.11 7.1178 - -RESI DSPC 0.00 ! 2,3 distearoyl-D-glycero-1-Phosphatidylcholine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - N(CH3)3 -! -! Polar Head and glycerol backbone -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C13 CTL5 -0.35 ! H15A-C15-H15C -ATOM H13A HL 0.25 ! | -ATOM H13B HL 0.25 ! H13B | H14A -ATOM H13C HL 0.25 ! | | | -ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+) -ATOM H14A HL 0.25 ! | | | -ATOM H14B HL 0.25 ! H13C | H14C -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! | alpha6 -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -ATOM C12 CTL2 -0.10 ! H12A--C12---H12B -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! | -GROUP ! alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S -ATOM H16S HAL2 0.09 ! | | -GROUP ! -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S -ATOM H17S HAL2 0.09 ! | | -GROUP ! -ATOM C218 CTL3 -0.27 ! | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 N C12 C11 1.4955 110.70 -56.80 116.85 1.5412 -IC C13 C12 *N C14 1.4955 110.70 -122.78 109.57 1.4976 -IC C13 C12 *N C15 1.4955 110.70 119.79 108.07 1.5033 -IC C12 N C13 H13A 1.5226 110.70 58.81 109.31 1.0869 -IC H13A N *C13 H13B 1.0869 109.31 -118.98 111.34 1.0812 -IC H13A N *C13 H13C 1.0869 109.31 118.94 111.15 1.0812 -IC C12 N C14 H14A 1.5226 109.57 61.55 111.51 1.0812 -IC H14A N *C14 H14B 1.0812 111.51 -119.73 109.64 1.0879 -IC H14A N *C14 H14C 1.0812 111.51 121.59 110.93 1.0818 -IC C12 N C15 H15A 1.5226 108.07 -179.78 113.90 1.0739 -IC H15A N *C15 H15B 1.0739 113.90 -123.64 110.27 1.0942 -IC H15A N *C15 H15C 1.0739 113.90 123.94 111.08 1.0953 -IC C11 N *C12 H12A 1.5412 116.85 -117.44 108.15 1.0975 -IC H12A N *C12 H12B 1.0975 108.15 -116.18 111.87 1.0788 -IC N C12 C11 O12 1.5226 116.85 -127.15 108.28 1.4233 -IC O12 C12 *C11 H11A 1.4233 108.28 -118.23 109.14 1.1127 -IC H11A C12 *C11 H11B 1.1127 109.14 -118.67 113.18 1.1138 -IC C12 C11 O12 P 1.5412 108.28 68.39 118.29 1.5879 -IC C11 O12 P O11 1.4233 118.29 167.38 103.42 1.5759 -IC O11 O12 *P O13 1.5759 103.42 -118.26 108.05 1.4788 -IC O11 O12 *P O14 1.5759 103.42 116.47 106.46 1.4811 -IC O12 P O11 C1 1.5879 103.42 52.34 120.65 1.4314 -IC P O11 C1 C2 1.5759 120.65 108.46 110.89 1.5522 -IC C2 O11 *C1 HA 1.5522 110.89 -124.25 114.00 1.1163 -IC HA O11 *C1 HB 1.1163 114.00 -118.44 107.67 1.1130 -IC O11 C1 C2 C3 1.4314 110.89 35.51 110.44 1.5598 -IC C3 C1 *C2 O21 1.5598 110.44 120.20 109.63 1.4412 -IC C3 C1 *C2 HS 1.5598 110.44 -117.26 109.38 1.1161 -IC C1 C2 O21 C21 1.5522 109.63 73.45 114.76 1.3198 -IC C2 O21 C21 C22 1.4412 114.76 -174.95 108.98 1.5271 -IC C22 O21 *C21 O22 1.5271 108.98 -179.21 126.54 1.2165 -IC O21 C21 C22 C23 1.3198 108.98 69.17 112.12 1.5454 -IC C23 C21 *C22 H2R 1.5454 112.12 -120.86 107.49 1.1097 -IC H2R C21 *C22 H2S 1.1097 107.49 -117.26 107.96 1.1085 -IC C1 C2 C3 O31 1.5522 110.44 158.49 113.28 1.4449 -IC O31 C2 *C3 HX 1.4449 113.28 -118.50 106.51 1.1127 -IC HX C2 *C3 HY 1.1127 106.51 -115.10 109.35 1.1145 -IC C2 C3 O31 C31 1.5598 113.28 76.61 115.36 1.3217 -IC C3 O31 C31 C32 1.4449 115.36 -172.28 108.03 1.5292 -IC C32 O31 *C31 O32 1.5292 108.03 178.61 126.37 1.2165 -IC O31 C31 C32 C33 1.3217 108.03 -171.00 113.43 1.5450 -IC C33 C31 *C32 H2X 1.5450 113.43 122.58 108.40 1.1090 -IC H2X C31 *C32 H2Y 1.1090 108.40 116.71 106.78 1.1104 -IC C21 C22 C23 C24 1.5271 112.12 69.99 112.82 1.5359 -IC C24 C22 *C23 H3R 1.5359 112.82 119.77 107.99 1.1130 -IC H3R C22 *C23 H3S 1.1130 107.99 116.99 110.26 1.1137 -IC C22 C23 C24 C25 1.5454 112.82 -176.22 114.43 1.5405 -IC C25 C23 *C24 H4R 1.5405 114.43 -122.37 109.02 1.1132 -IC H4R C23 *C24 H4S 1.1132 109.02 -116.84 108.99 1.1144 -IC C23 C24 C25 C26 1.5359 114.43 -62.74 114.59 1.5386 -IC C26 C24 *C25 H5R 1.5386 114.59 -119.80 107.07 1.1148 -IC H5R C24 *C25 H5S 1.1148 107.07 -116.11 110.00 1.1120 -IC C24 C25 C26 C27 1.5405 114.59 95.68 113.38 1.5385 -IC C27 C25 *C26 H6R 1.5385 113.38 -124.77 109.24 1.1094 -IC H6R C25 *C26 H6S 1.1094 109.24 -116.24 108.54 1.1145 -IC C25 C26 C27 C28 1.5386 113.38 -174.63 114.01 1.5386 -IC C28 C26 *C27 H7R 1.5386 114.01 -120.04 107.07 1.1147 -IC H7R C26 *C27 H7S 1.1147 107.07 -116.29 110.97 1.1103 -IC C26 C27 C28 C29 1.5385 114.01 96.11 114.10 1.5403 -IC C29 C27 *C28 H8R 1.5403 114.10 -125.01 110.20 1.1112 -IC H8R C27 *C28 H8S 1.1112 110.20 -116.63 107.50 1.1156 -IC C27 C28 C29 C210 1.5386 114.10 -70.59 114.34 1.5367 -IC C210 C28 *C29 H9R 1.5367 114.34 123.15 108.85 1.1111 -IC H9R C28 *C29 H9S 1.1111 108.85 116.35 108.32 1.1138 -IC C28 C29 C210 C211 1.5403 114.34 -176.59 113.89 1.5391 -IC C211 C29 *C21 H10R 7.1231 20.94 42.49 14.87 5.5936 -IC H10R C29 *C21 H10S 5.5936 14.87 10.84 17.04 7.3386 -IC C29 C210 C211 C212 1.5367 113.89 -98.43 114.36 1.5411 -IC C212 C210 *C21 H11R 6.2296 22.93 34.20 15.26 7.6660 -IC H11R C210 *C21 H11S 7.6660 15.26 -53.30 13.69 7.9695 -IC C210 C211 C212 C213 1.5391 114.36 67.22 115.66 1.5396 -IC C213 C211 *C21 H12R 5.7976 20.12 51.93 17.64 6.9765 -IC H12R C211 *C21 H12S 6.9765 17.64 28.99 12.82 5.4620 -IC C211 C212 C213 C214 1.5411 115.66 59.27 115.02 1.5394 -IC C214 C212 *C21 H13R 7.1149 21.13 35.81 19.89 5.4204 -IC H13R C212 *C21 H13S 5.4204 19.89 -60.20 19.14 5.1386 -IC C212 C213 C214 C215 1.5396 115.02 55.26 113.95 1.5372 -IC C215 C213 *C21 H14R 8.2302 7.12 -58.84 15.96 7.0385 -IC H14R C213 *C21 H14S 7.0385 15.96 -56.69 10.60 7.5967 -IC C213 C214 C215 C216 1.5394 113.95 168.57 113.50 1.5392 -IC C216 C214 *C21 H15R 9.4760 7.13 34.44 15.27 7.9557 -IC H15R C214 *C21 H15S 7.9557 15.27 48.78 11.46 8.6265 -IC C214 C215 C216 C217 1.5372 113.50 58.84 114.80 1.5388 -IC C217 C215 *C21 H16R 10.1942 10.61 97.74 4.71 10.2620 -IC H16R C215 *C21 H16S 10.2620 4.71 -36.58 12.30 9.3186 -IC C215 C216 C217 C218 1.5392 114.80 58.51 114.57 1.5326 -IC C218 C216 *C21 H17R 10.7326 12.86 60.03 7.85 11.1201 -IC H17R C216 *C21 H17S 11.1201 7.85 -11.50 13.03 9.6379 -IC C216 C217 C218 H18R 1.5388 114.57 176.51 110.53 1.1110 -IC H18R C217 *C21 H18S 11.4218 9.61 -56.04 9.75 11.3848 -IC H18R C217 *C21 H18T 11.4218 9.61 -27.02 12.39 9.9809 -IC C31 C32 C33 C34 1.5292 113.43 -170.28 111.21 1.5332 -IC C34 C32 *C33 H3X 1.5332 111.21 120.10 110.03 1.1147 -IC H3X C32 *C33 H3Y 1.1147 110.03 118.23 109.81 1.1132 -IC C32 C33 C34 C35 1.5450 111.21 -176.05 113.54 1.5351 -IC C35 C33 *C34 H4X 1.5351 113.54 -121.74 108.36 1.1123 -IC H4X C33 *C34 H4Y 1.1123 108.36 -116.85 109.27 1.1133 -IC C33 C34 C35 C36 1.5332 113.54 -173.08 112.41 1.5369 -IC C36 C34 *C35 H5X 1.5369 112.41 -120.59 108.12 1.1137 -IC H5X C34 *C35 H5Y 1.1137 108.12 -117.34 110.07 1.1123 -IC C34 C35 C36 C37 1.5351 112.41 79.92 112.93 1.5377 -IC C37 C35 *C36 H6X 1.5377 112.93 -122.78 108.85 1.1112 -IC H6X C35 *C36 H6Y 1.1112 108.85 -117.00 109.19 1.1136 -IC C35 C36 C37 C38 1.5369 112.93 -171.43 113.51 1.5370 -IC C38 C36 *C37 H7X 1.5370 113.51 123.17 110.47 1.1090 -IC H7X C36 *C37 H7Y 1.1090 110.47 116.35 107.70 1.1141 -IC C36 C37 C38 C39 1.5377 113.51 74.76 115.02 1.5420 -IC C39 C37 *C38 H8X 1.5420 115.02 -122.14 108.20 1.1135 -IC H8X C37 *C38 H8Y 1.1135 108.20 -116.32 108.91 1.1135 -IC C37 C38 C39 C310 1.5370 115.02 72.40 114.50 1.5419 -IC C310 C38 *C39 H9X 1.5419 114.50 118.03 106.48 1.1158 -IC H9X C38 *C39 H9Y 1.1158 106.48 115.69 110.84 1.1079 -IC C38 C39 C310 C311 1.5420 114.50 -99.06 115.90 1.5416 -IC C311 C39 *C31 H10X 6.8537 16.35 -47.51 15.02 8.2809 -IC H10X C39 *C31 H10Y 8.2809 15.02 45.06 13.76 8.9732 -IC C39 C310 C311 C312 1.5419 115.90 -66.87 114.14 1.5385 -IC C312 C310 *C31 H11X 6.9998 17.92 -66.08 14.32 7.0432 -IC H11X C310 *C31 H11Y 7.0432 14.32 9.50 2.06 5.9099 -IC C310 C311 C312 C313 1.5416 114.14 108.65 113.68 1.5372 -IC C313 C311 *C31 H12X 6.1447 21.99 -11.70 13.99 8.0543 -IC H12X C311 *C31 H12Y 8.0543 13.99 -38.85 17.95 7.0221 -IC C311 C312 C313 C314 1.5385 113.68 -177.98 113.55 1.5390 -IC C314 C312 *C31 H13X 6.8448 21.39 56.07 17.96 6.2856 -IC H13X C312 *C31 H13Y 6.2856 17.96 -47.40 9.31 5.0804 -IC C312 C313 C314 C315 1.5372 113.55 98.22 114.39 1.5413 -IC C315 C313 *C31 H14X 7.9680 15.09 -29.43 20.13 6.2085 -IC H14X C313 *C31 H14Y 6.2085 20.13 -34.32 15.21 7.4001 -IC C313 C314 C315 C316 1.5390 114.39 -61.32 115.57 1.5384 -IC C316 C314 *C31 H15X 9.0929 9.58 -86.80 10.31 8.5276 -IC H15X C314 *C31 H15Y 8.5276 10.31 43.88 15.99 7.6401 -IC C314 C315 C316 C317 1.5413 115.57 -64.76 113.97 1.5352 -IC C317 C315 *C31 H16X 9.9401 10.70 -53.64 13.82 8.7951 -IC H16X C315 *C31 H16Y 8.7951 13.82 -34.11 6.99 9.8471 -IC C315 C316 C317 C318 1.5384 113.97 179.24 112.97 1.5312 -IC C318 C316 *C31 H17X 11.1416 8.71 70.01 10.20 10.4005 -IC H17X C316 *C31 H17Y 10.4005 10.20 -40.43 13.37 9.3984 -IC C316 C317 C318 H18X 1.5352 112.97 -179.62 110.67 1.1109 -IC H18X C317 *C31 H18Y 11.8049 6.04 -45.75 10.81 10.8979 -IC H18X C317 *C31 H18Z 11.8049 6.04 -92.16 6.14 11.7909 - -RESI DSPE 0.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylethanolamine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL2 0.13 ! | -ATOM H12A HAL2 0.09 ! H12A--C12---H12B -ATOM H12B HAL2 0.09 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S -ATOM H16S HAL2 0.09 ! | | -GROUP ! -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S -ATOM H17S HAL2 0.09 ! | | -GROUP ! -ATOM C218 CTL3 -0.27 ! | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.5054 110.81 -64.44 110.62 1.4250 -IC HN1 C12 *N HN2 1.0639 106.37 113.30 110.46 1.0532 -IC HN1 C12 *N HN3 1.0639 106.37 -119.69 114.82 1.0325 -IC HN1 N C12 C11 1.0639 106.37 7.83 110.81 1.5396 -IC C11 N *C12 H12A 1.5396 110.81 122.06 108.20 1.1072 -IC H12A N *C12 H12B 1.1072 108.20 118.24 107.69 1.1119 -IC O12 C12 *C11 H11A 1.4250 110.62 -117.83 107.89 1.1149 -IC H11A C12 *C11 H11B 1.1149 107.89 -116.49 111.07 1.1174 -IC C12 C11 O12 P 1.5396 110.62 99.60 122.72 1.5835 -IC C11 O12 P O11 1.4250 122.72 -154.10 101.81 1.5812 -IC O11 O12 *P O13 1.5812 101.81 -118.50 109.49 1.4707 -IC O11 O12 *P O14 1.5812 101.81 113.02 104.96 1.4818 -IC O12 P O11 C1 1.5835 101.81 -19.40 121.73 1.4292 -IC P O11 C1 C2 1.5812 121.73 92.19 111.43 1.5499 -IC C2 O11 *C1 HA 1.5499 111.43 -124.00 112.69 1.1159 -IC HA O11 *C1 HB 1.1159 112.69 -117.54 108.40 1.1129 -IC O11 C1 C2 C3 1.4292 111.43 52.07 110.92 1.5571 -IC C3 C1 *C2 O21 1.5571 110.92 120.79 107.73 1.4415 -IC C3 C1 *C2 HS 1.5571 110.92 -116.43 107.80 1.1144 -IC C1 C2 O21 C21 1.5499 107.73 97.93 114.67 1.3257 -IC C2 O21 C21 C22 1.4415 114.67 -161.60 110.82 1.5355 -IC C22 O21 *C21 O22 1.5355 110.82 178.51 125.51 1.2182 -IC O21 C21 C22 C23 1.3257 110.82 2.52 115.63 1.5494 -IC C23 C21 *C22 H2R 1.5494 115.63 -123.54 107.99 1.1083 -IC H2R C21 *C22 H2S 1.1083 107.99 -115.52 106.07 1.1104 -IC C1 C2 C3 O31 1.5499 110.92 -179.89 113.29 1.4461 -IC O31 C2 *C3 HX 1.4461 113.29 -119.86 107.00 1.1130 -IC HX C2 *C3 HY 1.1130 107.00 -115.09 109.03 1.1146 -IC C2 C3 O31 C31 1.5571 113.29 78.32 116.32 1.3191 -IC C3 O31 C31 C32 1.4461 116.32 178.69 109.23 1.5253 -IC C32 O31 *C31 O32 1.5253 109.23 -179.86 126.12 1.2226 -IC O31 C31 C32 C33 1.3191 109.23 -176.72 112.67 1.5444 -IC C33 C31 *C32 H2X 1.5444 112.67 120.67 108.11 1.1095 -IC H2X C31 *C32 H2Y 1.1095 108.11 117.33 108.00 1.1097 -IC C21 C22 C23 C24 1.5355 115.63 167.97 112.07 1.5370 -IC C24 C22 *C23 H3R 1.5370 112.07 -120.30 110.30 1.1144 -IC H3R C22 *C23 H3S 1.1144 110.30 -118.02 109.32 1.1117 -IC C22 C23 C24 C25 1.5494 112.07 172.79 113.43 1.5399 -IC C25 C23 *C24 H4R 1.5399 113.43 -122.81 109.71 1.1124 -IC H4R C23 *C24 H4S 1.1124 109.71 -116.61 108.00 1.1147 -IC C23 C24 C25 C26 1.5370 113.43 -105.08 114.10 1.5399 -IC C26 C24 *C25 H5R 1.5399 114.10 -119.16 108.33 1.1146 -IC H5R C24 *C25 H5S 1.1146 108.33 -116.56 109.85 1.1116 -IC C24 C25 C26 C27 1.5399 114.10 61.38 114.78 1.5373 -IC C27 C25 *C26 H6R 1.5373 114.78 -121.11 107.98 1.1143 -IC H6R C25 *C26 H6S 1.1143 107.98 -116.46 109.04 1.1134 -IC C25 C26 C27 C28 1.5399 114.78 69.30 113.73 1.5377 -IC C28 C26 *C27 H7R 1.5377 113.73 -123.44 109.11 1.1107 -IC H7R C26 *C27 H7S 1.1107 109.11 -116.43 108.46 1.1138 -IC C26 C27 C28 C29 1.5373 113.73 -176.54 113.06 1.5388 -IC C29 C27 *C28 H8R 1.5388 113.06 -120.36 108.08 1.1137 -IC H8R C27 *C28 H8S 1.1137 108.08 -116.82 110.24 1.1102 -IC C27 C28 C29 C210 1.5377 113.06 75.17 113.98 1.5401 -IC C210 C28 *C29 H9R 1.5401 113.98 121.85 109.12 1.1119 -IC H9R C28 *C29 H9S 1.1119 109.12 116.41 108.30 1.1130 -IC C28 C29 C210 C211 1.5388 113.98 74.22 114.07 1.5396 -IC C211 C29 *C21 H10R 4.4594 22.26 106.42 13.19 4.2538 -IC H10R C29 *C21 H10S 4.2538 13.19 -44.65 20.92 5.5377 -IC C29 C210 C211 C212 1.5401 114.07 74.48 114.17 1.5394 -IC C212 C210 *C21 H11R 5.7370 26.71 -43.94 26.06 4.3337 -IC H11R C210 *C21 H11S 4.3337 26.06 58.74 23.68 3.6429 -IC C210 C211 C212 C213 1.5396 114.17 75.53 113.57 1.5391 -IC C213 C211 *C21 H12R 6.2281 20.46 -69.22 4.30 6.6025 -IC H12R C211 *C21 H12S 6.6025 4.30 6.63 19.11 5.8129 -IC C211 C212 C213 C214 1.5394 113.57 -128.33 114.27 1.5368 -IC C214 C212 *C21 H13R 7.6797 14.74 -45.98 19.75 6.3480 -IC H13R C212 *C21 H13S 6.3480 19.75 45.32 22.01 5.6795 -IC C212 C213 C214 C215 1.5391 114.27 72.46 113.01 1.5349 -IC C215 C213 *C21 H14R 7.9882 15.16 80.67 5.40 8.2965 -IC H14R C213 *C21 H14S 8.2965 5.40 -157.79 7.33 8.1934 -IC C213 C214 C215 C216 1.5368 113.01 -179.87 113.02 1.5353 -IC C216 C214 *C21 H15R 9.5153 11.99 27.19 16.25 7.6796 -IC H15R C214 *C21 H15S 7.6796 16.25 -49.60 16.28 7.5984 -IC C214 C215 C216 C217 1.5349 113.02 -170.82 113.33 1.5367 -IC C217 C215 *C21 H16R 10.0979 9.33 -107.29 5.81 9.9636 -IC H16R C215 *C21 H16S 9.9636 5.81 -138.71 5.22 9.9997 -IC C215 C216 C217 C218 1.5353 113.33 -58.20 114.49 1.5322 -IC C218 C216 *C21 H17R 9.8608 15.17 -28.86 7.53 11.2017 -IC H17R C216 *C21 H17S 11.2017 7.53 -24.53 12.65 9.8767 -IC C216 C217 C218 H18R 1.5367 114.49 -55.85 110.42 1.1111 -IC H18R C217 *C21 H18S 10.2135 12.33 -34.25 10.81 8.8234 -IC H18R C217 *C21 H18T 10.2135 12.33 -47.94 11.88 10.5572 -IC C31 C32 C33 C34 1.5253 112.67 -178.48 111.44 1.5322 -IC C34 C32 *C33 H3X 1.5322 111.44 121.03 110.47 1.1134 -IC H3X C32 *C33 H3Y 1.1134 110.47 118.71 109.62 1.1142 -IC C32 C33 C34 C35 1.5444 111.44 -173.46 112.99 1.5348 -IC C35 C33 *C34 H4X 1.5348 112.99 120.79 108.93 1.1139 -IC H4X C33 *C34 H4Y 1.1139 108.93 116.97 109.06 1.1123 -IC C33 C34 C35 C36 1.5322 112.99 178.22 112.64 1.5365 -IC C36 C34 *C35 H5X 1.5365 112.64 -119.93 108.26 1.1143 -IC H5X C34 *C35 H5Y 1.1143 108.26 -117.45 109.95 1.1120 -IC C34 C35 C36 C37 1.5348 112.64 74.92 113.45 1.5375 -IC C37 C35 *C36 H6X 1.5375 113.45 -122.56 108.47 1.1122 -IC H6X C35 *C36 H6Y 1.1122 108.47 -116.76 109.02 1.1136 -IC C35 C36 C37 C38 1.5365 113.45 -177.36 113.46 1.5382 -IC C38 C36 *C37 H7X 1.5382 113.46 -120.61 108.32 1.1139 -IC H7X C36 *C37 H7Y 1.1139 108.32 -116.77 110.33 1.1104 -IC C36 C37 C38 C39 1.5375 113.46 64.37 115.50 1.5424 -IC C39 C37 *C38 H8X 1.5424 115.50 -121.64 108.27 1.1140 -IC H8X C37 *C38 H8Y 1.1140 108.27 -116.31 108.66 1.1135 -IC C37 C38 C39 C310 1.5382 115.50 66.64 114.85 1.5410 -IC C310 C38 *C39 H9X 1.5410 114.85 118.23 106.45 1.1160 -IC H9X C38 *C39 H9Y 1.1160 106.45 115.42 110.46 1.1067 -IC C38 C39 C310 C311 1.5424 114.85 -91.56 116.18 1.5425 -IC C311 C39 *C31 H10X 7.0195 15.23 -4.13 13.61 9.1635 -IC H10X C39 *C31 H10Y 9.1635 13.61 -45.02 14.48 8.4446 -IC C39 C310 C311 C312 1.5410 116.18 -85.92 114.95 1.5399 -IC C312 C310 *C31 H11X 7.3490 17.83 -65.53 12.68 6.9645 -IC H11X C310 *C31 H11Y 6.9645 12.68 105.60 3.24 6.1273 -IC C310 C311 C312 C313 1.5425 114.95 88.99 114.30 1.5368 -IC C313 C311 *C31 H12X 7.2426 20.81 -38.79 12.35 8.4338 -IC H12X C311 *C31 H12Y 8.4338 12.35 -14.41 17.84 6.8711 -IC C311 C312 C313 C314 1.5399 114.30 176.73 113.77 1.5393 -IC C314 C312 *C31 H13X 7.9271 18.93 53.51 15.83 7.9221 -IC H13X C312 *C31 H13Y 7.9221 15.83 -17.45 15.76 6.2293 -IC C312 C313 C314 C315 1.5368 113.77 59.84 114.72 1.5395 -IC C315 C313 *C31 H14X 9.3787 10.23 48.91 15.10 8.0559 -IC H14X C313 *C31 H14Y 8.0559 15.10 -46.05 16.94 7.4445 -IC C313 C314 C315 C316 1.5393 114.72 57.27 113.80 1.5367 -IC C316 C314 *C31 H15X 10.2882 6.55 161.84 5.73 9.9046 -IC H15X C314 *C31 H15Y 9.9046 5.73 -75.46 10.14 9.4781 -IC C314 C315 C316 C317 1.5395 113.80 175.39 112.74 1.5342 -IC C317 C315 *C31 H16X 11.7389 5.37 3.80 12.32 10.0232 -IC H16X C315 *C31 H16Y 10.0232 12.32 -49.95 11.40 10.3282 -IC C315 C316 C317 C318 1.5367 112.74 179.25 113.28 1.5311 -IC C318 C316 *C31 H17X 12.7409 3.67 176.00 5.93 12.1219 -IC H17X C316 *C31 H17Y 12.1219 5.93 -75.11 7.81 11.8473 -IC C316 C317 C318 H18X 1.5342 113.28 -179.57 110.58 1.1113 -IC H18X C317 *C31 H18Y 13.7564 3.79 8.27 9.58 12.5526 -IC H18X C317 *C31 H18Z 13.7564 3.79 -43.55 8.87 12.8199 - -RESI DSPS -1.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylserine -! -! R1 - CH2 -! | (-) -! R2 - CH CO2 -! | (-) | (+) -! CH2 - PO4 - CH2 - CH - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! | -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 -ATOM H12A HBL 0.10 ! | -GROUP ! | O13A (-) -ATOM C13 CCL 0.34 ! | || -ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B -ATOM O13B OCL -0.67 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S -ATOM H16S HAL2 0.09 ! | | -GROUP ! -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S -ATOM H17S HAL2 0.09 ! | | -GROUP ! -ATOM C218 CTL3 -0.27 ! | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND O13B C13 C13 C12 -DOUBLE C13 O13A -BOND C12 H12A C12 C11 C1 O11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.4893 109.83 -66.57 111.42 1.4332 -IC N C12 C13 O13B 1.4893 108.59 176.32 118.00 1.2543 -IC HN1 C12 *N HN2 1.0292 111.80 118.90 102.00 1.0493 -IC HN1 C12 *N HN3 1.0292 111.80 -123.29 108.74 1.0598 -IC HN1 N C12 C11 1.0292 111.80 133.59 109.83 1.5583 -IC C11 N *C12 C13 1.5583 109.83 122.20 108.59 1.5426 -IC C13 N *C12 H12A 1.5426 108.59 117.46 109.23 1.0792 -IC O13B C12 *C13 O13A 1.2543 118.00 -178.62 118.11 1.2654 -IC O12 C12 *C11 H11A 1.4332 111.42 -118.35 107.45 1.1149 -IC H11A C12 *C11 H11B 1.1149 107.45 -115.46 110.35 1.1164 -IC C12 C11 O12 P 1.5583 111.42 98.57 122.48 1.5832 -IC C11 O12 P O11 1.4332 122.48 -156.29 101.34 1.5818 -IC O11 O12 *P O13 1.5818 101.34 -116.69 110.11 1.4732 -IC O11 O12 *P O14 1.5818 101.34 113.46 106.34 1.4824 -IC O12 P O11 C1 1.5832 101.34 -51.08 118.56 1.4295 -IC P O11 C1 C2 1.5818 118.56 177.64 110.16 1.5453 -IC C2 O11 *C1 HA 1.5453 110.16 -119.69 111.62 1.1160 -IC HA O11 *C1 HB 1.1160 111.62 -120.58 110.57 1.1155 -IC O11 C1 C2 C3 1.4295 110.16 55.31 110.66 1.5589 -IC C3 C1 *C2 O21 1.5589 110.66 121.77 106.57 1.4402 -IC C3 C1 *C2 HS 1.5589 110.66 -118.05 107.02 1.1162 -IC C1 C2 O21 C21 1.5453 106.57 150.42 116.02 1.3173 -IC C2 O21 C21 C22 1.4402 116.02 -171.16 109.55 1.5337 -IC C22 O21 *C21 O22 1.5337 109.55 175.84 126.68 1.2162 -IC O21 C21 C22 C23 1.3173 109.55 -40.36 115.70 1.5489 -IC C23 C21 *C22 H2R 1.5489 115.70 -123.33 107.45 1.1085 -IC H2R C21 *C22 H2S 1.1085 107.45 -115.61 106.22 1.1102 -IC C1 C2 C3 O31 1.5453 110.66 -178.43 112.93 1.4451 -IC O31 C2 *C3 HX 1.4451 112.93 -119.96 107.02 1.1122 -IC HX C2 *C3 HY 1.1122 107.02 -114.62 108.91 1.1153 -IC C2 C3 O31 C31 1.5589 112.93 81.92 114.63 1.3321 -IC C3 O31 C31 C32 1.4451 114.63 -172.95 108.55 1.5265 -IC C32 O31 *C31 O32 1.5265 108.55 -179.70 126.10 1.2161 -IC O31 C31 C32 C33 1.3321 108.55 -169.62 113.41 1.5450 -IC C33 C31 *C32 H2X 1.5450 113.41 122.60 108.22 1.1085 -IC H2X C31 *C32 H2Y 1.1085 108.22 116.86 106.89 1.1104 -IC C21 C22 C23 C24 1.5337 115.70 166.19 110.98 1.5367 -IC C24 C22 *C23 H3R 1.5367 110.98 -119.29 110.34 1.1145 -IC H3R C22 *C23 H3S 1.1145 110.34 -118.50 109.68 1.1106 -IC C22 C23 C24 C25 1.5489 110.98 177.85 114.55 1.5398 -IC C25 C23 *C24 H4R 1.5398 114.55 -123.69 109.53 1.1124 -IC H4R C23 *C24 H4S 1.1124 109.53 -115.99 107.45 1.1147 -IC C23 C24 C25 C26 1.5367 114.55 -107.75 113.11 1.5381 -IC C26 C24 *C25 H5R 1.5381 113.11 -118.26 107.52 1.1158 -IC H5R C24 *C25 H5S 1.1158 107.52 -116.99 110.66 1.1120 -IC C24 C25 C26 C27 1.5398 113.11 80.59 113.41 1.5344 -IC C27 C25 *C26 H6R 1.5344 113.41 -122.73 108.41 1.1113 -IC H6R C25 *C26 H6S 1.1113 108.41 -116.47 109.55 1.1128 -IC C25 C26 C27 C28 1.5381 113.41 -158.33 113.82 1.5394 -IC C28 C26 *C27 H7R 1.5394 113.82 -121.96 108.36 1.1132 -IC H7R C26 *C27 H7S 1.1132 108.36 -115.75 109.43 1.1092 -IC C26 C27 C28 C29 1.5344 113.82 69.51 114.89 1.5440 -IC C29 C27 *C28 H8R 1.5440 114.89 -122.86 109.02 1.1120 -IC H8R C27 *C28 H8S 1.1120 109.02 -116.01 108.15 1.1135 -IC C27 C28 C29 C210 1.5394 114.89 51.90 115.07 1.5416 -IC C210 C28 *C29 H9R 1.5416 115.07 121.50 108.12 1.1137 -IC H9R C28 *C29 H9S 1.1137 108.12 116.43 109.21 1.1127 -IC C28 C29 C210 C211 1.5440 115.07 53.04 113.37 1.5397 -IC C211 C29 *C21 H10R 5.7673 21.55 78.11 4.78 4.7086 -IC H10R C29 *C21 H10S 4.7086 4.78 -13.23 18.08 5.9943 -IC C29 C210 C211 C212 1.5416 113.37 178.61 114.23 1.5866 -IC C212 C210 *C21 H11R 5.0588 27.61 -18.10 16.56 6.8518 -IC H11R C210 *C21 H11S 6.8518 16.56 -36.31 21.84 5.7235 -IC C210 C211 C212 C213 1.5397 114.23 122.02 131.52 1.5934 -IC C213 C211 *C21 H12R 4.4877 29.63 3.88 17.69 5.9281 -IC H12R C211 *C21 H12S 5.9281 17.69 31.51 7.88 4.0846 -IC C211 C212 C213 C214 1.5866 131.52 -6.63 117.77 1.5445 -IC C214 C212 *C21 H13R 4.4367 32.02 48.17 24.48 5.3636 -IC H13R C212 *C21 H13S 5.3636 24.48 14.65 22.70 3.6579 -IC C212 C213 C214 C215 1.5934 117.77 65.51 117.48 1.5425 -IC C215 C213 *C21 H14R 5.8678 25.32 39.55 28.10 4.3791 -IC H14R C213 *C21 H14S 4.3791 28.10 -51.21 28.96 3.7604 -IC C213 C214 C215 C216 1.5445 117.48 49.82 115.65 1.5356 -IC C216 C214 *C21 H15R 7.0286 2.73 -121.88 15.53 6.0842 -IC H15R C214 *C21 H15S 6.0842 15.53 -67.80 14.55 6.1747 -IC C214 C215 C216 C217 1.5425 115.65 -176.51 111.52 1.5364 -IC C217 C215 *C21 H16R 8.3727 3.42 25.77 15.99 7.1004 -IC H16R C215 *C21 H16S 7.1004 15.99 -54.64 16.06 7.0896 -IC C215 C216 C217 C218 1.5356 111.52 175.21 114.00 1.5301 -IC C218 C216 *C21 H17R 9.5976 0.83 78.52 11.93 8.4792 -IC H17R C216 *C21 H17S 8.4792 11.93 62.62 11.40 8.5553 -IC C216 C217 C218 H18R 1.5364 114.00 -177.20 110.68 1.1112 -IC H18R C217 *C21 H18S 10.5203 2.48 11.05 11.36 9.6329 -IC H18R C217 *C21 H18T 10.5203 2.48 -46.76 10.76 9.7500 -IC C31 C32 C33 C34 1.5265 113.41 -178.31 110.43 1.5319 -IC C34 C32 *C33 H3X 1.5319 110.43 120.52 109.82 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.82 118.38 109.88 1.1135 -IC C32 C33 C34 C35 1.5450 110.43 -177.75 114.37 1.5349 -IC C35 C33 *C34 H4X 1.5349 114.37 -122.75 108.44 1.1128 -IC H4X C33 *C34 H4Y 1.1128 108.44 -116.39 108.05 1.1123 -IC C33 C34 C35 C36 1.5319 114.37 175.06 112.43 1.5394 -IC C36 C34 *C35 H5X 1.5394 112.43 -119.99 108.22 1.1143 -IC H5X C34 *C35 H5Y 1.1143 108.22 -117.36 109.81 1.1120 -IC C34 C35 C36 C37 1.5349 112.43 70.40 113.76 1.5387 -IC C37 C35 *C36 H6X 1.5387 113.76 -122.04 108.16 1.1115 -IC H6X C35 *C36 H6Y 1.1115 108.16 -116.63 109.20 1.1126 -IC C35 C36 C37 C38 1.5394 113.76 -172.58 113.92 1.5395 -IC C38 C36 *C37 H7X 1.5395 113.92 -121.21 108.03 1.1132 -IC H7X C36 *C37 H7Y 1.1132 108.03 -116.35 110.34 1.1098 -IC C36 C37 C38 C39 1.5387 113.92 66.63 115.49 1.5437 -IC C39 C37 *C38 H8X 1.5437 115.49 -122.24 108.31 1.1133 -IC H8X C37 *C38 H8Y 1.1133 108.31 -116.30 108.32 1.1142 -IC C37 C38 C39 C310 1.5395 115.49 63.09 114.80 1.5430 -IC C310 C38 *C39 H9X 1.5430 114.80 119.20 106.81 1.1149 -IC H9X C38 *C39 H9Y 1.1149 106.81 115.88 110.23 1.1109 -IC C38 C39 C310 C311 1.5437 114.80 -97.22 114.16 1.5393 -IC C311 C39 *C31 H10X 6.6715 14.51 -56.88 14.89 7.9593 -IC H10X C39 *C31 H10Y 7.9593 14.89 44.28 14.35 8.7846 -IC C39 C310 C311 C312 1.5430 114.16 -70.86 113.83 1.5380 -IC C312 C310 *C31 H11X 7.0785 18.66 -65.75 13.00 6.4770 -IC H11X C310 *C31 H11Y 6.4770 13.00 115.10 4.73 5.8493 -IC C310 C311 C312 C313 1.5393 113.83 136.63 112.63 1.5361 -IC C313 C311 *C31 H12X 6.1944 22.54 5.99 13.35 8.0241 -IC H12X C311 *C31 H12Y 8.0241 13.35 -48.85 16.60 7.4442 -IC C311 C312 C313 C314 1.5380 112.63 174.59 114.70 1.5377 -IC C314 C312 *C31 H13X 7.0177 21.15 53.80 17.07 6.1607 -IC H13X C312 *C31 H13Y 6.1607 17.07 -63.18 10.26 5.2003 -IC C312 C313 C314 C315 1.5361 114.70 57.88 114.33 1.5376 -IC C315 C313 *C31 H14X 8.4373 10.18 -6.61 19.01 6.6105 -IC H14X C313 *C31 H14Y 6.6105 19.01 -46.66 16.56 7.2074 -IC C313 C314 C315 C316 1.5377 114.33 -96.95 113.29 1.5381 -IC C316 C314 *C31 H15X 9.5006 4.63 -89.74 11.68 8.5155 -IC H15X C314 *C31 H15Y 8.5155 11.68 -68.78 8.43 8.8490 -IC C314 C315 C316 C317 1.5376 113.29 178.54 113.74 1.5364 -IC C317 C315 *C31 H16X 10.8975 4.54 5.72 12.92 9.3175 -IC H16X C315 *C31 H16Y 9.3175 12.92 51.98 11.50 9.6267 -IC C315 C316 C317 C318 1.5381 113.74 -66.93 114.18 1.5322 -IC C318 C316 *C31 H17X 11.1830 10.86 -72.50 7.43 11.2104 -IC H17X C316 *C31 H17Y 11.2104 7.43 149.41 1.48 11.6438 -IC C316 C317 C318 H18X 1.5364 114.18 -176.65 110.61 1.1110 -IC H18X C317 *C31 H18Y 12.2679 8.45 34.05 11.41 11.0240 -IC H18X C317 *C31 H18Z 12.2679 8.45 -14.05 11.59 10.6507 - -RESI DSPA -1.00 ! 2,3-distearoyl--D-glycero-1-Phosphatidic acid -! -! R1 - CH2 -! | -! R2 - CH -! | (-) -! CH2 - PO4 - H -! -! Polar Head and glycerol backbone -GROUP ! H12 - ! | -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.82 ! \ / alpha3 -ATOM O14 O2L -0.82 ! P (+) -ATOM O12 OHL -0.68 ! / \ alpha2 -ATOM H12 HOL 0.34 ! (-) O14 O11 -ATOM O11 OSLP -0.62 ! | -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S -ATOM H16S HAL2 0.09 ! | | -GROUP ! -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S -ATOM H17S HAL2 0.09 ! | | -GROUP ! -ATOM C218 CTL3 -0.27 ! | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND O12 P P O11 P O13 P O14 -BOND O12 H12 O11 C1 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC O11 P O12 H12 1.5797 106.19 -174.43 105.34 0.9597 -IC O12 O11 *P O13 1.5645 106.19 112.41 111.47 1.4708 -IC O12 O11 *P O14 1.5645 106.19 -112.06 111.74 1.4720 -IC O12 P O11 C1 1.5645 106.19 -73.73 119.29 1.4309 -IC P O11 C1 C2 1.5797 119.29 -163.52 110.54 1.5550 -IC C2 O11 *C1 HA 1.5550 110.54 -121.71 110.85 1.1135 -IC HA O11 *C1 HB 1.1135 110.85 -120.19 110.56 1.1179 -IC O11 C1 C2 C3 1.4309 110.54 30.10 110.38 1.5588 -IC C3 C1 *C2 O21 1.5588 110.38 120.44 109.26 1.4433 -IC C3 C1 *C2 HS 1.5588 110.38 -117.04 108.90 1.1156 -IC C1 C2 O21 C21 1.5550 109.26 70.02 113.24 1.3201 -IC C2 O21 C21 C22 1.4433 113.24 -160.90 109.65 1.5271 -IC C22 O21 *C21 O22 1.5271 109.65 179.14 126.45 1.2176 -IC O21 C21 C22 C23 1.3201 109.65 58.21 112.49 1.5469 -IC C23 C21 *C22 H2R 1.5469 112.49 -122.89 108.71 1.1070 -IC H2R C21 *C22 H2S 1.1070 108.71 -117.07 106.43 1.1101 -IC C1 C2 C3 O31 1.5550 110.38 173.23 114.24 1.4483 -IC O31 C2 *C3 HX 1.4483 114.24 -119.90 106.40 1.1131 -IC HX C2 *C3 HY 1.1131 106.40 -114.40 108.90 1.1153 -IC C2 C3 O31 C31 1.5588 114.24 79.01 114.95 1.3247 -IC C3 O31 C31 C32 1.4483 114.95 171.52 108.44 1.5301 -IC C32 O31 *C31 O32 1.5301 108.44 -177.69 126.56 1.2146 -IC O31 C31 C32 C33 1.3247 108.44 176.71 113.03 1.5469 -IC C33 C31 *C32 H2X 1.5469 113.03 120.38 106.81 1.1102 -IC H2X C31 *C32 H2Y 1.1102 106.81 116.90 108.49 1.1084 -IC C21 C22 C23 C24 1.5271 112.49 164.67 111.95 1.5352 -IC C24 C22 *C23 H3R 1.5352 111.95 122.59 109.31 1.1129 -IC H3R C22 *C23 H3S 1.1129 109.31 117.45 110.08 1.1159 -IC C22 C23 C24 C25 1.5469 111.95 172.97 113.75 1.5391 -IC C25 C23 *C24 H4R 1.5391 113.75 -122.90 109.75 1.1116 -IC H4R C23 *C24 H4S 1.1116 109.75 -116.47 107.71 1.1141 -IC C23 C24 C25 C26 1.5352 113.75 -106.03 113.30 1.5384 -IC C26 C24 *C25 H5R 1.5384 113.30 -119.17 108.03 1.1144 -IC H5R C24 *C25 H5S 1.1144 108.03 -116.83 110.12 1.1126 -IC C24 C25 C26 C27 1.5391 113.30 72.13 113.44 1.5358 -IC C27 C25 *C26 H6R 1.5358 113.44 -122.40 108.19 1.1118 -IC H6R C25 *C26 H6S 1.1118 108.19 -116.74 109.22 1.1131 -IC C25 C26 C27 C28 1.5384 113.44 -170.55 113.87 1.5387 -IC C28 C26 *C27 H7R 1.5387 113.87 122.06 109.68 1.1107 -IC H7R C26 *C27 H7S 1.1107 109.68 116.15 108.48 1.1137 -IC C26 C27 C28 C29 1.5358 113.87 64.07 114.80 1.5443 -IC C29 C27 *C28 H8R 1.5443 114.80 -122.62 109.09 1.1125 -IC H8R C27 *C28 H8S 1.1125 109.09 -116.13 108.08 1.1138 -IC C27 C28 C29 C210 1.5387 114.80 48.45 116.66 1.5478 -IC C210 C28 *C29 H9R 1.5478 116.66 123.25 108.70 1.1122 -IC H9R C28 *C29 H9S 1.1122 108.70 115.69 107.76 1.1136 -IC C28 C29 C210 C211 1.5443 116.66 67.81 115.63 1.5897 -IC C211 C29 *C21 H10R 6.2419 20.94 73.41 9.77 5.3549 -IC H10R C29 *C21 H10S 5.3549 9.77 -15.73 17.13 6.9218 -IC C29 C210 C211 C212 1.5478 115.63 -121.19 128.44 1.5929 -IC C212 C210 *C21 H11R 5.2086 26.76 38.87 16.82 5.9507 -IC H11R C210 *C21 H11S 5.9507 16.82 -76.03 16.59 5.9467 -IC C210 C211 C212 C213 1.5897 128.44 116.88 115.59 1.5460 -IC C213 C211 *C21 H12R 5.6140 25.18 58.38 20.70 5.5387 -IC H12R C211 *C21 H12S 5.5387 20.70 -23.71 8.19 4.1444 -IC C211 C212 C213 C214 1.5929 115.59 59.27 116.27 1.5932 -IC C214 C212 *C21 H13R 7.1806 16.87 12.79 24.10 5.1670 -IC H13R C212 *C21 H13S 5.1670 24.10 -47.73 23.38 5.4912 -IC C212 C213 C214 C215 1.5460 116.27 -11.59 131.59 1.5907 -IC C215 C213 *C21 H14R 8.3796 7.41 96.21 6.34 7.2569 -IC H14R C213 *C21 H14S 7.2569 6.34 -148.46 11.05 6.9654 -IC C213 C214 C215 C216 1.5932 131.59 -120.65 114.14 1.5448 -IC C216 C214 *C21 H15R 9.5243 8.30 -91.04 9.60 8.9278 -IC H15R C214 *C21 H15S 8.9278 9.60 45.04 15.22 8.1472 -IC C214 C215 C216 C217 1.5907 114.14 85.86 115.64 1.5401 -IC C217 C215 *C21 H16R 9.5729 14.90 4.74 3.69 10.4656 -IC H16R C215 *C21 H16S 10.4656 3.69 53.52 10.95 9.7008 -IC C215 C216 C217 C218 1.5448 115.64 65.88 114.51 1.5325 -IC C218 C216 *C21 H17R 9.8439 15.22 49.81 11.06 10.5025 -IC H17R C216 *C21 H17S 10.5025 11.06 -1.62 12.80 8.7371 -IC C216 C217 C218 H18R 1.5401 114.51 176.03 110.41 1.1110 -IC H18R C217 *C21 H18S 10.1477 12.27 -48.04 10.43 10.7485 -IC H18R C217 *C21 H18T 10.1477 12.27 -39.05 13.08 9.0334 -IC C31 C32 C33 C34 1.5301 113.03 167.20 111.36 1.5341 -IC C34 C32 *C33 H3X 1.5341 111.36 121.73 109.34 1.1131 -IC H3X C32 *C33 H3Y 1.1131 109.34 118.01 110.38 1.1147 -IC C32 C33 C34 C35 1.5469 111.36 171.01 114.15 1.5383 -IC C35 C33 *C34 H4X 1.5383 114.15 -121.40 108.37 1.1115 -IC H4X C33 *C34 H4Y 1.1115 108.37 -116.15 108.73 1.1133 -IC C33 C34 C35 C36 1.5341 114.15 -114.73 112.49 1.5380 -IC C36 C34 *C35 H5X 1.5380 112.49 -119.62 108.26 1.1141 -IC H5X C34 *C35 H5Y 1.1141 108.26 -117.23 110.26 1.1120 -IC C34 C35 C36 C37 1.5383 112.49 71.99 113.19 1.5373 -IC C37 C35 *C36 H6X 1.5373 113.19 -121.94 107.90 1.1120 -IC H6X C35 *C36 H6Y 1.1120 107.90 -116.61 109.68 1.1127 -IC C35 C36 C37 C38 1.5380 113.19 -162.68 113.80 1.5396 -IC C38 C36 *C37 H7X 1.5396 113.80 -121.51 108.07 1.1136 -IC H7X C36 *C37 H7Y 1.1136 108.07 -115.90 109.83 1.1105 -IC C36 C37 C38 C39 1.5373 113.80 70.35 114.82 1.5425 -IC C39 C37 *C38 H8X 1.5425 114.82 -122.75 108.79 1.1126 -IC H8X C37 *C38 H8Y 1.1126 108.79 -116.58 108.25 1.1140 -IC C37 C38 C39 C310 1.5396 114.82 60.49 113.57 1.5385 -IC C310 C38 *C39 H9X 1.5385 113.57 120.45 108.34 1.1133 -IC H9X C38 *C39 H9Y 1.1133 108.34 116.82 109.63 1.1110 -IC C38 C39 C310 C311 1.5425 113.57 173.52 114.38 1.5399 -IC C311 C39 *C31 H10X 6.7016 21.46 -57.76 17.39 6.2598 -IC H10X C39 *C31 H10Y 6.2598 17.39 47.74 7.84 5.0407 -IC C39 C310 C311 C312 1.5385 114.38 62.05 115.18 1.5396 -IC C312 C310 *C31 H11X 6.9383 21.80 -51.47 20.06 6.2696 -IC H11X C310 *C31 H11Y 6.2696 20.06 6.02 11.84 7.7484 -IC C310 C311 C312 C313 1.5399 115.18 50.74 113.69 1.5375 -IC C313 C311 *C31 H12X 5.8370 22.37 -32.36 16.30 7.5029 -IC H12X C311 *C31 H12Y 7.5029 16.30 50.67 15.33 7.7267 -IC C311 C312 C313 C314 1.5396 113.69 166.12 114.62 1.5387 -IC C314 C312 *C31 H13X 6.5349 21.89 -32.48 8.99 4.9693 -IC H13X C312 *C31 H13Y 4.9693 8.99 90.03 15.83 5.6291 -IC C312 C313 C314 C315 1.5375 114.62 51.45 115.05 1.5374 -IC C315 C313 *C31 H14X 7.9249 13.01 -10.79 20.99 6.0127 -IC H14X C313 *C31 H14Y 6.0127 20.99 -43.36 17.72 6.8063 -IC C313 C314 C315 C316 1.5387 115.05 59.49 113.96 1.5353 -IC C316 C314 *C31 H15X 8.1062 16.13 -66.55 7.37 8.4746 -IC H15X C314 *C31 H15Y 8.4746 7.37 131.44 5.84 8.5742 -IC C314 C315 C316 C317 1.5374 113.96 176.07 112.07 1.5340 -IC C317 C315 *C31 H16X 9.6136 12.53 -19.17 15.89 7.6174 -IC H16X C315 *C31 H16Y 7.6174 15.89 49.91 15.88 7.8275 -IC C315 C316 C317 C318 1.5353 112.07 -178.55 113.54 1.5302 -IC C318 C316 *C31 H17X 10.1212 10.03 -94.87 6.43 10.0200 -IC H17X C316 *C31 H17Y 10.0200 6.43 -150.77 4.06 10.1726 -IC C316 C317 C318 H18X 1.5340 113.54 -179.77 110.50 1.1113 -IC H18X C317 *C31 H18Y 11.2278 8.12 -19.71 12.88 9.7821 -IC H18X C317 *C31 H18Z 11.2278 8.12 28.91 12.69 9.9307 - -RESI DSPG -1.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylglycerol -! -! R1 - CH2 -! | -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH(OH) - CH2OH -! -! Polar Head and glycerol backbone -GROUP ! -ATOM C13 CTL2 0.05 ! -ATOM H13A HAL2 0.09 ! H13A -ATOM H13B HAL2 0.09 ! | -ATOM OC3 OHL -0.65 ! | -ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 -GROUP ! | -ATOM C12 CTL1 0.14 ! | -ATOM H12A HAL1 0.09 ! | -ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 -ATOM HO2 HOL 0.42 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S -ATOM H3S HAL2 0.09 ! | | -GROUP ! -ATOM C24 CTL2 -0.18 ! | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | -GROUP ! -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S -ATOM H5S HAL2 0.09 ! | | -GROUP ! -ATOM C26 CTL2 -0.18 ! | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | -GROUP ! -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S -ATOM H7S HAL2 0.09 ! | | -GROUP ! -ATOM C28 CTL2 -0.18 ! | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | -GROUP ! -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R ---C29---H9S -ATOM H9S HAL2 0.09 ! | | -GROUP ! -ATOM C210 CTL2 -0.18 ! | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | -GROUP ! -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S -ATOM H11S HAL2 0.09 ! | | -GROUP ! -ATOM C212 CTL2 -0.18 ! | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | -GROUP ! -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S -ATOM H13S HAL2 0.09 ! | | -GROUP ! -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S -ATOM H14S HAL2 0.09 ! | | -GROUP ! -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S -ATOM H15S HAL2 0.09 ! | | -GROUP ! -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S -ATOM H16S HAL2 0.09 ! | | -GROUP ! -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S -ATOM H17S HAL2 0.09 ! | | -GROUP ! -ATOM C218 CTL3 -0.27 ! | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 -BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain #2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain #3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 C12 C11 O12 1.5527 114.46 177.24 109.46 1.4326 -IC OC3 C13 C12 C11 1.4270 111.73 -65.37 114.46 1.5449 -IC OC3 C12 *C13 H13A 1.4270 111.73 121.66 109.71 1.1109 -IC OC3 C12 *C13 H13B 1.4270 111.73 -119.89 108.39 1.1123 -IC C12 C13 OC3 HO3 1.5527 111.73 -30.89 102.85 0.9681 -IC C11 C13 *C12 OC2 1.5449 114.46 121.77 110.89 1.4224 -IC OC2 C13 *C12 H12A 1.4224 110.89 118.35 108.37 1.1141 -IC C13 C12 OC2 HO2 1.5527 110.89 -158.95 100.56 0.9714 -IC O12 C12 *C11 H11A 1.4326 109.46 -120.59 109.31 1.1146 -IC H11A C12 *C11 H11B 1.1146 109.31 -117.47 107.92 1.1167 -IC C12 C11 O12 P 1.5449 109.46 163.97 118.76 1.5886 -IC C11 O12 P O11 1.4326 118.76 156.86 101.13 1.5890 -IC O11 O12 *P O13 1.5890 101.13 -114.16 108.58 1.4783 -IC O11 O12 *P O14 1.5890 101.13 115.79 109.11 1.4764 -IC O12 P O11 C1 1.5886 101.13 -60.17 117.54 1.4310 -IC P O11 C1 C2 1.5890 117.54 176.83 111.12 1.5541 -IC C2 O11 *C1 HA 1.5541 111.12 -121.22 111.69 1.1155 -IC HA O11 *C1 HB 1.1155 111.69 -120.21 109.38 1.1164 -IC O11 C1 C2 C3 1.4310 111.12 34.34 111.18 1.5587 -IC C3 C1 *C2 O21 1.5587 111.18 120.62 108.83 1.4440 -IC C3 C1 *C2 HS 1.5587 111.18 -117.18 108.49 1.1160 -IC C1 C2 O21 C21 1.5541 108.83 70.02 113.21 1.3230 -IC C2 O21 C21 C22 1.4440 113.21 -161.00 109.96 1.5276 -IC C22 O21 *C21 O22 1.5276 109.96 179.03 126.20 1.2172 -IC O21 C21 C22 C23 1.3230 109.96 58.21 112.90 1.5482 -IC C23 C21 *C22 H2R 1.5482 112.90 -122.94 108.49 1.1076 -IC H2R C21 *C22 H2S 1.1076 108.49 -117.04 106.39 1.1108 -IC C1 C2 C3 O31 1.5541 111.18 179.77 113.62 1.4493 -IC O31 C2 *C3 HX 1.4493 113.62 -119.97 106.73 1.1125 -IC HX C2 *C3 HY 1.1125 106.73 -114.77 109.12 1.1154 -IC C2 C3 O31 C31 1.5587 113.62 80.60 114.51 1.3266 -IC C3 O31 C31 C32 1.4493 114.51 174.48 109.12 1.5298 -IC C32 O31 *C31 O32 1.5298 109.12 -178.62 126.32 1.2152 -IC O31 C31 C32 C33 1.3266 109.12 -178.76 111.83 1.5528 -IC C33 C31 *C32 H2X 1.5528 111.83 120.53 107.45 1.1094 -IC H2X C31 *C32 H2Y 1.1094 107.45 117.20 107.94 1.1083 -IC C21 C22 C23 C24 1.5276 112.90 164.78 111.90 1.5369 -IC C24 C22 *C23 H3R 1.5369 111.90 -120.33 110.35 1.1155 -IC H3R C22 *C23 H3S 1.1155 110.35 -117.56 109.07 1.1129 -IC C22 C23 C24 C25 1.5482 111.90 169.91 114.04 1.5408 -IC C25 C23 *C24 H4R 1.5408 114.04 -122.16 109.32 1.1123 -IC H4R C23 *C24 H4S 1.1123 109.32 -116.31 108.21 1.1136 -IC C23 C24 C25 C26 1.5369 114.04 -112.58 113.07 1.5394 -IC C26 C24 *C25 H5R 1.5394 113.07 -119.77 108.32 1.1139 -IC H5R C24 *C25 H5S 1.1139 108.32 -117.09 110.18 1.1120 -IC C24 C25 C26 C27 1.5408 113.07 71.79 113.03 1.5375 -IC C27 C25 *C26 H6R 1.5375 113.03 -122.37 107.70 1.1101 -IC H6R C25 *C26 H6S 1.1101 107.70 -116.14 109.88 1.1125 -IC C25 C26 C27 C28 1.5394 113.03 -146.71 114.97 1.5414 -IC C28 C26 *C27 H7R 1.5414 114.97 -123.08 108.51 1.1127 -IC H7R C26 *C27 H7S 1.1127 108.51 -114.67 108.99 1.1079 -IC C26 C27 C28 C29 1.5375 114.97 64.54 115.43 1.5450 -IC C29 C27 *C28 H8R 1.5450 115.43 -122.27 108.43 1.1126 -IC H8R C27 *C28 H8S 1.1126 108.43 -115.77 108.15 1.1118 -IC C27 C28 C29 C210 1.5414 115.43 57.12 116.34 1.5438 -IC C210 C28 *C29 H9R 1.5438 116.34 124.04 109.60 1.1116 -IC H9R C28 *C29 H9S 1.1116 109.60 115.33 107.40 1.1129 -IC C28 C29 C210 C211 1.5450 116.34 92.22 115.61 1.5403 -IC C211 C29 *C21 H10R 5.8194 23.60 62.38 17.36 5.2844 -IC H10R C29 *C21 H10S 5.2844 17.36 -89.76 5.85 4.3730 -IC C29 C210 C211 C212 1.5438 115.61 -65.13 115.67 1.5370 -IC C212 C210 *C21 H11R 6.3127 23.97 47.46 23.65 5.2335 -IC H11R C210 *C21 H11S 5.2335 23.65 4.21 15.19 6.7920 -IC C210 C211 C212 C213 1.5403 115.67 -57.02 114.10 1.5383 -IC C213 C211 *C21 H12R 5.4602 26.20 34.13 17.02 6.8947 -IC H12R C211 *C21 H12S 6.8947 17.02 -53.67 15.32 7.1404 -IC C211 C212 C213 C214 1.5370 114.10 -170.17 114.14 1.5389 -IC C214 C212 *C21 H13R 6.4689 23.27 23.30 14.36 4.5967 -IC H13R C212 *C21 H13S 4.5967 14.36 -71.97 18.83 5.2276 -IC C212 C213 C214 C215 1.5383 114.14 -44.39 114.15 1.5345 -IC C215 C213 *C21 H14R 7.8518 8.47 10.62 20.04 6.2242 -IC H14R C213 *C21 H14S 6.2242 20.04 48.89 16.88 6.7112 -IC C213 C214 C215 C216 1.5389 114.15 -174.08 112.75 1.5347 -IC C216 C214 *C21 H15R 8.9073 5.78 -75.89 13.30 7.8767 -IC H15R C214 *C21 H15S 7.8767 13.30 -64.58 8.92 8.3139 -IC C214 C215 C216 C217 1.5345 112.75 -164.48 113.10 1.5367 -IC C217 C215 *C21 H16R 10.3283 4.19 33.88 12.99 8.9106 -IC H16R C215 *C21 H16S 8.9106 12.99 -52.55 13.37 8.8213 -IC C215 C216 C217 C218 1.5347 113.10 -57.86 114.48 1.5326 -IC C218 C216 *C21 H17R 10.7276 10.74 -75.19 8.10 10.5809 -IC H17R C216 *C21 H17S 10.5809 8.10 -166.85 1.09 11.0629 -IC C216 C217 C218 H18R 1.5367 114.48 -177.64 110.43 1.1110 -IC H18R C217 *C21 H18S 11.8109 8.33 -11.59 12.22 10.2196 -IC H18R C217 *C21 H18T 11.8109 8.33 35.94 11.83 10.6434 -IC C31 C32 C33 C34 1.5298 111.83 170.63 114.27 1.5918 -IC C34 C32 *C33 H3X 1.5918 114.27 123.49 109.22 1.1134 -IC H3X C32 *C33 H3Y 1.1134 109.22 116.29 107.65 1.1173 -IC C32 C33 C34 C35 1.5528 114.27 116.49 127.65 1.5940 -IC C35 C33 *C34 H4X 1.5940 127.65 -69.94 79.89 1.1249 -IC H4X C33 *C34 H4Y 1.1249 79.89 142.61 81.15 1.1349 -IC C33 C34 C35 C36 1.5918 127.65 -121.62 114.80 1.5445 -IC C36 C34 *C35 H5X 1.5445 114.80 -118.03 107.93 1.1160 -IC H5X C34 *C35 H5Y 1.1160 107.93 -117.35 110.21 1.1110 -IC C34 C35 C36 C37 1.5940 114.80 84.08 114.55 1.5394 -IC C37 C35 *C36 H6X 1.5394 114.55 -122.72 108.07 1.1131 -IC H6X C35 *C36 H6Y 1.1131 108.07 -116.55 109.08 1.1134 -IC C35 C36 C37 C38 1.5445 114.55 -167.23 112.81 1.5386 -IC C38 C36 *C37 H7X 1.5386 112.81 -123.16 110.28 1.1112 -IC H7X C36 *C37 H7Y 1.1112 110.28 -116.30 107.95 1.1075 -IC C36 C37 C38 C39 1.5394 112.81 158.78 114.66 1.5421 -IC C39 C37 *C38 H8X 1.5421 114.66 -121.91 109.39 1.1095 -IC H8X C37 *C38 H8Y 1.1095 109.39 -115.53 108.69 1.1126 -IC C37 C38 C39 C310 1.5386 114.66 -53.13 117.06 1.5456 -IC C310 C38 *C39 H9X 1.5456 117.06 121.00 107.46 1.1144 -IC H9X C38 *C39 H9Y 1.1144 107.46 115.86 108.70 1.1131 -IC C38 C39 C310 C311 1.5421 117.06 -66.60 116.96 1.5427 -IC C311 C39 *C31 H10X 5.8851 20.92 -58.96 17.59 6.5549 -IC H10X C39 *C31 H10Y 6.5549 17.59 -22.07 8.84 5.0878 -IC C39 C310 C311 C312 1.5456 116.96 73.83 115.78 1.5387 -IC C312 C310 *C31 H11X 5.2812 25.72 -29.63 17.56 6.9533 -IC H11X C310 *C31 H11Y 6.9533 17.56 -28.89 20.87 5.5224 -IC C310 C311 C312 C313 1.5427 115.78 156.38 114.20 1.5382 -IC C313 C311 *C31 H12X 5.2586 26.04 50.86 20.93 6.1018 -IC H12X C311 *C31 H12Y 6.1018 20.93 12.33 17.62 4.3754 -IC C311 C312 C313 C314 1.5387 114.20 55.56 115.80 1.5406 -IC C314 C312 *C31 H13X 6.6649 21.48 -8.59 23.86 4.5356 -IC H13X C312 *C31 H13Y 4.5356 23.86 49.87 23.85 5.2123 -IC C312 C313 C314 C315 1.5382 115.80 67.80 115.10 1.5406 -IC C315 C313 *C31 H14X 7.8353 3.11 -88.74 14.50 6.7777 -IC H14X C313 *C31 H14Y 6.7777 14.50 -65.72 12.87 6.9758 -IC C313 C314 C315 C316 1.5406 115.10 -91.14 115.66 1.5398 -IC C316 C314 *C31 H15X 8.6157 13.11 -56.84 15.69 7.6256 -IC H15X C314 *C31 H15Y 7.6256 15.69 -29.61 6.65 8.6426 -IC C314 C315 C316 C317 1.5406 115.66 -64.38 114.07 1.5364 -IC C317 C315 *C31 H16X 9.3815 13.84 -45.58 15.69 8.0762 -IC H16X C315 *C31 H16Y 8.0762 15.69 -20.16 9.55 9.4547 -IC C315 C316 C317 C318 1.5398 114.07 -177.03 113.16 1.5310 -IC C318 C316 *C31 H17X 10.4025 11.11 68.75 10.20 10.0175 -IC H17X C316 *C31 H17Y 10.0175 10.20 -32.28 14.37 8.7694 -IC C316 C317 C318 H18X 1.5364 113.16 -60.30 110.38 1.1114 -IC H18X C317 *C31 H18Y 9.9933 12.42 39.24 7.99 11.0428 -IC H18X C317 *C31 H18Z 9.9933 12.42 -35.35 7.42 11.1187 - - -RESI DOPC 0.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylcholine -! -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C12 CTL2 -0.10 ! H15A-C15-H15C -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! H13B | H14A -ATOM C13 CTL5 -0.35 ! | | | -ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) -ATOM H13B HL 0.25 ! | | | -ATOM H13C HL 0.25 ! H13C | H14C -ATOM C14 CTL5 -0.35 ! | -ATOM H14A HL 0.25 ! | -ATOM H14B HL 0.25 ! | alpha6 -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! H12A--C12---H12B -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H9R HEL1 0.15 ! H9R ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H10R HEL1 0.15 ! H10R---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CEL1 -0.15 ! | -ATOM H9X HEL1 0.15 ! H9X ---C39 -GROUP ! || -ATOM C310 CEL1 -0.15 ! || -ATOM H10X HEL1 0.15 ! H10X---C310 -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R -DOUBLE C29 C210 -BOND C210 H10R C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X -DOUBLE C39 C310 -BOND C310 H10X C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -IC C15 N C12 C11 1.5031 108.03 -62.19 116.82 1.5409 -IC C13 C12 *N C14 1.4955 110.60 122.73 109.67 1.4976 -IC C13 C12 *N C15 1.4955 110.60 -119.76 108.04 1.5032 -IC C13 N C12 C11 1.4955 110.60 57.52 116.83 1.5412 -IC C11 N *C12 H12A 1.5412 116.83 -126.40 111.94 1.0787 -IC H12A N *C12 H12B 1.0787 111.94 -116.29 108.17 1.0974 -IC C14 N C13 H13A 1.4976 110.99 179.50 109.35 1.0869 -IC H13A N *C13 H13B 1.0869 109.35 118.93 111.32 1.0813 -IC H13A N *C13 H13C 1.0869 109.35 -119.04 111.19 1.0811 -IC C13 N C14 H14A 1.4955 110.99 -179.22 109.65 1.0877 -IC H14A N *C14 H14B 1.0877 109.65 118.74 110.91 1.0820 -IC H14A N *C14 H14C 1.0877 109.65 -119.76 111.49 1.0812 -IC C13 N C15 H15A 1.4955 109.44 -64.69 111.04 1.0951 -IC H15A N *C15 H15B 1.0951 111.04 123.93 113.87 1.0740 -IC H15A N *C15 H15C 1.0951 111.04 -112.38 110.25 1.0938 -IC N C12 C11 O12 1.5223 116.83 127.52 108.22 1.4232 -IC O12 C12 *C11 H11A 1.4232 108.22 -123.07 113.25 1.1138 -IC H11A C12 *C11 H11B 1.1138 113.25 -118.71 109.20 1.1129 -IC C12 C11 O12 P 1.5412 108.22 -67.94 118.41 1.5875 -IC C11 O12 P O11 1.4232 118.41 -166.85 104.05 1.5781 -IC O11 O12 *P O13 1.5781 104.05 117.80 108.05 1.4795 -IC O11 O12 *P O14 1.5781 104.05 -117.37 106.82 1.4822 -IC O12 P O11 C1 1.5875 104.05 167.61 118.26 1.4316 -IC P O11 C1 C2 1.5781 118.26 168.12 110.80 1.5508 -IC C2 O11 *C1 HA 1.5508 110.80 -119.17 111.41 1.1170 -IC HA O11 *C1 HB 1.1170 111.41 -120.80 110.01 1.1146 -IC O11 C1 C2 C3 1.4316 110.80 176.77 110.71 1.5573 -IC C3 C1 *C2 O21 1.5573 110.71 120.62 108.02 1.4410 !defines S chirality -IC C3 C1 *C2 HS 1.5573 110.71 -118.37 106.71 1.1170 !defines S chirality -IC C1 C2 O21 C21 1.5508 108.02 147.52 115.15 1.3177 -IC C2 O21 C21 C22 1.4410 115.15 179.16 108.63 1.5289 -IC C22 O21 *C21 O22 1.5289 108.63 -178.85 126.55 1.2187 -IC O21 C21 C22 C23 1.3177 108.63 -177.70 112.21 1.5449 -IC C23 C21 *C22 H2R 1.5449 112.21 -121.72 107.88 1.1092 -IC H2R C21 *C22 H2S 1.1092 107.88 -117.16 107.60 1.1093 -IC C1 C2 C3 O31 1.5508 110.71 176.05 112.62 1.4438 -IC O31 C2 *C3 HX 1.4438 112.62 -118.51 106.65 1.1128 -IC HX C2 *C3 HY 1.1128 106.65 -115.12 109.46 1.1145 -IC C2 C3 O31 C31 1.5573 112.62 87.12 115.04 1.3313 -IC C3 O31 C31 C32 1.4438 115.04 -172.98 108.55 1.5288 -IC C32 O31 *C31 O32 1.5288 108.55 -178.89 125.60 1.2170 -IC O31 C31 C32 C33 1.3313 108.55 -166.73 113.05 1.5447 -IC C33 C31 *C32 H2X 1.5447 113.05 -121.10 107.23 1.1103 -IC H2X C31 *C32 H2Y 1.1103 107.23 -117.00 108.11 1.1090 -IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 -IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 -IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 -IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 -IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 -IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 -IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 -IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 -IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 -IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 -IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 -IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 -IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 -IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 -IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 -IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 -IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 -IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 -IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 -IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 -IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 -IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 -IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 -IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 -IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 -IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 -IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 -IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 -IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 -IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 -IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 -IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 -IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 -IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 -IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 -IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 -IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 -IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 -IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 -IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 -IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 -IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 -IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 -IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 -IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 -IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 -IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 -IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 -IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 -IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 -IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 -IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 -IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 -IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 -IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 -IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 -IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 -IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 -IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 -IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 -IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 -IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 -IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 -IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 -IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 -IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 -IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 -IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 -IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 -IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 -IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 -IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 -IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 -IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 -IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 -IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 -IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 -IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 -IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 -IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 -IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 -IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 -IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 -IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 -IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 -IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 -IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 -IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 -IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 -IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 - -RESI DOPE 0.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylethanolamine -! -! R1 - CH2 -! | (angles and atom names from Sundaralingam) -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH2 - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL2 0.13 ! | -ATOM H12A HAL2 0.09 ! H12A--C12---H12B -ATOM H12B HAL2 0.09 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2- - - - - - - -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S -ATOM H2S HAL2 0.09 ! | | -GROUP ! beta4 -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H9R HEL1 0.15 ! H9R ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H10R HEL1 0.15 ! H10R---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CEL1 -0.15 ! | -ATOM H9X HEL1 0.15 ! H9X ---C39 -GROUP ! || -ATOM C310 CEL1 -0.15 ! || -ATOM H10X HEL1 0.15 ! H10X---C310 -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R -DOUBLE C29 C210 -BOND C210 H10R C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X -DOUBLE C39 C310 -BOND C310 H10X C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -IC N C12 C11 O12 1.5110 111.97 65.84 112.46 1.4308 -IC HN1 C12 *N HN2 1.0342 114.60 119.70 105.60 1.0654 -IC HN1 C12 *N HN3 1.0342 114.60 -127.78 110.56 1.0397 -IC HN1 N C12 C11 1.0342 114.60 -177.91 111.97 1.5465 -IC C11 N *C12 H12A 1.5465 111.97 -121.58 107.97 1.1086 -IC H12A N *C12 H12B 1.1086 107.97 -118.25 107.67 1.1104 -IC O12 C12 *C11 H11A 1.4308 112.46 -126.31 111.01 1.1167 -IC H11A C12 *C11 H11B 1.1167 111.01 -115.41 107.63 1.1146 -IC C12 C11 O12 P 1.5465 112.46 -80.62 120.62 1.5839 -IC C11 O12 P O11 1.4308 120.62 -156.78 104.60 1.5751 -IC O11 O12 *P O13 1.5751 104.60 -117.47 103.31 1.4823 -IC O11 O12 *P O14 1.5751 104.60 120.67 107.16 1.4736 -IC O12 P O11 C1 1.5839 104.60 -58.82 120.34 1.4318 -IC P O11 C1 C2 1.5751 120.34 -92.48 111.72 1.5536 -IC C2 O11 *C1 HA 1.5536 111.72 -119.08 108.93 1.1133 -IC HA O11 *C1 HB 1.1133 108.93 -117.83 112.18 1.1155 -IC O11 C1 C2 C3 1.4318 111.72 162.49 110.59 1.5553 -IC C3 C1 *C2 O21 1.5553 110.59 120.51 108.20 1.4410 -IC C3 C1 *C2 HS 1.5553 110.59 -117.47 107.37 1.1169 -IC C1 C2 O21 C21 1.5536 108.20 145.45 115.07 1.3229 -IC C2 O21 C21 C22 1.4410 115.07 175.60 109.17 1.5330 -IC C22 O21 *C21 O22 1.5330 109.17 179.92 126.38 1.2173 -IC O21 C21 C22 C23 1.3229 109.17 -134.07 111.55 1.5472 -IC C23 C21 *C22 H2R 1.5472 111.55 -119.81 106.70 1.1095 -IC H2R C21 *C22 H2S 1.1095 106.70 -117.59 109.58 1.1081 -IC C1 C2 C3 O31 1.5536 110.59 178.88 111.62 1.4432 -IC O31 C2 *C3 HX 1.4432 111.62 -121.40 107.66 1.1142 -IC HX C2 *C3 HY 1.1142 107.66 -116.77 107.26 1.1152 -IC C2 C3 O31 C31 1.5553 111.62 174.54 113.52 1.3270 -IC C3 O31 C31 C32 1.4432 113.52 178.76 109.19 1.5276 -IC C32 O31 *C31 O32 1.5276 109.19 -179.68 125.26 1.2176 -IC O31 C31 C32 C33 1.3270 109.19 -153.26 112.50 1.5449 -IC C33 C31 *C32 H2X 1.5449 112.50 120.40 107.84 1.1092 -IC H2X C31 *C32 H2Y 1.1092 107.84 117.16 108.28 1.1081 -IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 -IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 -IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 -IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 -IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 -IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 -IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 -IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 -IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 -IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 -IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 -IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 -IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 -IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 -IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 -IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 -IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 -IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 -IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 -IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 -IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 -IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 -IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 -IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 -IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 -IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 -IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 -IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 -IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 -IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 -IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 -IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 -IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 -IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 -IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 -IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 -IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 -IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 -IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 -IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 -IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 -IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 -IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 -IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 -IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 -IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 -IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 -IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 -IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 -IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 -IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 -IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 -IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 -IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 -IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 -IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 -IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 -IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 -IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 -IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 -IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 -IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 -IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 -IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 -IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 -IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 -IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 -IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 -IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 -IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 -IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 -IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 -IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 -IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 -IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 -IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 -IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 -IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 -IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 -IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 -IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 -IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 -IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 -IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 -IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 -IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 -IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 -IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 -IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 -IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 - -RESI DOPS -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylserine -! -! R1 - CH2 -! | (-) -! R2 - CH CO2 -! | (-) | (+) -! CH2 - PO4 - CH2 - CH - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! | -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 -ATOM H12A HBL 0.10 ! | -GROUP ! | O13A (-) -ATOM C13 CCL 0.34 ! | || -ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B -ATOM O13B OCL -0.67 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H9R HEL1 0.15 ! H9R ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H10R HEL1 0.15 ! H10R---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CEL1 -0.15 ! | -ATOM H9X HEL1 0.15 ! H9X ---C39 -GROUP ! || -ATOM C310 CEL1 -0.15 ! || -ATOM H10X HEL1 0.15 ! H10X---C310 -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND O13B C13 C13 C12 -DOUBLE C13 O13A -BOND C12 H12A C12 C11 C1 O11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R -DOUBLE C29 C210 -BOND C210 H10R C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X -DOUBLE C39 C310 -BOND C310 H10X C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A - -IC N C12 C11 O12 1.4924 109.59 -36.83 114.43 1.4356 -IC N C12 C13 O13B 1.4924 110.59 -179.72 118.02 1.2545 -IC HN1 C12 *N HN2 1.0346 106.39 118.04 106.67 1.0582 -IC HN1 C12 *N HN3 1.0346 106.39 -118.31 107.13 1.0373 -IC HN1 N C12 C11 1.0346 106.39 -47.71 109.59 1.5667 -IC C11 N *C12 C13 1.5667 109.59 124.17 110.59 1.5415 -IC C13 N *C12 H12A 1.5415 110.59 116.85 107.76 1.0804 -IC O13B C12 *C13 O13A 1.2545 118.02 -178.76 118.14 1.2642 -IC O12 C12 *C11 H11A 1.4356 114.43 -124.67 108.62 1.1152 -IC H11A C12 *C11 H11B 1.1152 108.62 -115.01 108.11 1.1136 -IC C12 C11 O12 P 1.5667 114.43 -57.62 123.15 1.5823 -IC C11 O12 P O11 1.4356 123.15 -33.91 102.25 1.5778 -IC O11 O12 *P O13 1.5778 102.25 113.53 104.91 1.4849 -IC O11 O12 *P O14 1.5778 102.25 -117.35 110.47 1.4716 -IC O12 P O11 C1 1.5823 102.25 153.73 122.12 1.4299 -IC P O11 C1 C2 1.5778 122.12 103.33 112.63 1.5620 -IC C2 O11 *C1 HA 1.5620 112.63 -124.50 113.71 1.1165 -IC HA O11 *C1 HB 1.1165 113.71 -117.26 106.84 1.1126 -IC O11 C1 C2 C3 1.4299 112.63 11.79 111.98 1.5610 -IC C3 C1 *C2 O21 1.5610 111.98 121.40 109.82 1.4435 -IC C3 C1 *C2 HS 1.5610 111.98 -117.10 108.48 1.1163 -IC C1 C2 O21 C21 1.5620 109.82 68.92 114.10 1.3212 -IC C2 O21 C21 C22 1.4435 114.10 -166.83 108.56 1.5296 -IC C22 O21 *C21 O22 1.5296 108.56 178.35 126.33 1.2167 -IC O21 C21 C22 C23 1.3212 108.56 171.14 112.38 1.5479 -IC C23 C21 *C22 H2R 1.5479 112.38 -120.89 106.82 1.1096 -IC H2R C21 *C22 H2S 1.1096 106.82 -116.68 108.48 1.1079 -IC C1 C2 C3 O31 1.5620 111.98 166.06 113.99 1.4460 -IC O31 C2 *C3 HX 1.4460 113.99 -119.10 106.66 1.1129 -IC HX C2 *C3 HY 1.1129 106.66 -115.17 109.32 1.1144 -IC C2 C3 O31 C31 1.5610 113.99 74.23 115.62 1.3230 -IC C3 O31 C31 C32 1.4460 115.62 177.35 110.26 1.5339 -IC C32 O31 *C31 O32 1.5339 110.26 -179.39 126.39 1.2158 -IC O31 C31 C32 C33 1.3230 110.26 15.26 114.53 1.5470 -IC C33 C31 *C32 H2X 1.5470 114.53 121.61 106.59 1.1100 -IC H2X C31 *C32 H2Y 1.1100 106.59 116.04 107.18 1.1088 -IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 -IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 -IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 -IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 -IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 -IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 -IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 -IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 -IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 -IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 -IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 -IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 -IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 -IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 -IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 -IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 -IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 -IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 -IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 -IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 -IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 -IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 -IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 -IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 -IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 -IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 -IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 -IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 -IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 -IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 -IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 -IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 -IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 -IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 -IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 -IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 -IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 -IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 -IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 -IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 -IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 -IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 -IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 -IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 -IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 -IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 -IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 -IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 -IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 -IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 -IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 -IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 -IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 -IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 -IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 -IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 -IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 -IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 -IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 -IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 -IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 -IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 -IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 -IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 -IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 -IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 -IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 -IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 -IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 -IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 -IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 -IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 -IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 -IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 -IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 -IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 -IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 -IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 -IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 -IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 -IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 -IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 -IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 -IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 -IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 -IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 -IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 -IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 -IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 -IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 - -RESI DOPA -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidic acid -! -! R1 - CH2 -! | -! R2 - CH -! | (-) -! CH2 - PO4 - H -! -! Polar Head and glycerol backbone -GROUP ! H12 - ! | -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.82 ! \ / alpha3 -ATOM O14 O2L -0.82 ! P (+) -ATOM O12 OHL -0.68 ! / \ alpha2 -ATOM H12 HOL 0.34 ! (-) O14 O11 -ATOM O11 OSLP -0.62 ! | -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H9R HEL1 0.15 ! H9R ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H10R HEL1 0.15 ! H10R---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CEL1 -0.15 ! | -ATOM H9X HEL1 0.15 ! H9X ---C39 -GROUP ! || -ATOM C310 CEL1 -0.15 ! || -ATOM H10X HEL1 0.15 ! H10X---C310 -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND O12 P P O11 P O13 P O14 -BOND O12 H12 O11 C1 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R -DOUBLE C29 C210 -BOND C210 H10R C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X -DOUBLE C39 C310 -BOND C310 H10X C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -IC O11 P O12 H12 1.5787 106.47 -176.07 105.33 0.9598 -IC O12 O11 *P O13 1.5649 106.47 112.30 110.73 1.4710 -IC O12 O11 *P O14 1.5649 106.47 -112.57 112.05 1.4711 -IC O12 P O11 C1 1.5649 106.47 -66.24 121.23 1.4324 -IC P O11 C1 C2 1.5787 121.23 -118.39 111.55 1.5575 -IC C2 O11 *C1 HA 1.5575 111.55 -120.41 108.18 1.1110 -IC HA O11 *C1 HB 1.1110 108.18 -118.59 113.07 1.1183 -IC O11 C1 C2 C3 1.4324 111.55 53.40 111.33 1.5563 -IC C3 C1 *C2 O21 1.5563 111.33 120.55 109.40 1.4416 -IC C3 C1 *C2 HS 1.5563 111.33 -117.52 108.24 1.1150 -IC C1 C2 O21 C21 1.5575 109.40 69.37 114.94 1.3195 -IC C2 O21 C21 C22 1.4416 114.94 -160.31 109.54 1.5319 -IC C22 O21 *C21 O22 1.5319 109.54 176.37 126.44 1.2150 -IC O21 C21 C22 C23 1.3195 109.54 -119.57 113.41 1.5464 -IC C23 C21 *C22 H2R 1.5464 113.41 -119.29 105.57 1.1109 -IC H2R C21 *C22 H2S 1.1109 105.57 -116.59 109.59 1.1088 -IC C1 C2 C3 O31 1.5575 111.33 -164.59 113.02 1.4460 -IC O31 C2 *C3 HX 1.4460 113.02 -127.61 109.11 1.1151 -IC HX C2 *C3 HY 1.1151 109.11 -114.61 107.22 1.1116 -IC C2 C3 O31 C31 1.5563 113.02 -100.10 116.86 1.3192 -IC C3 O31 C31 C32 1.4460 116.86 -168.86 107.89 1.5336 -IC C32 O31 *C31 O32 1.5336 107.89 177.06 127.12 1.2154 -IC O31 C31 C32 C33 1.3192 107.89 -165.38 112.39 1.5426 -IC C33 C31 *C32 H2X 1.5426 112.39 122.05 108.50 1.1086 -IC H2X C31 *C32 H2Y 1.1086 108.50 117.11 107.05 1.1092 -IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 -IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 -IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 -IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 -IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 -IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 -IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 -IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 -IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 -IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 -IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 -IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 -IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 -IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 -IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 -IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 -IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 -IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 -IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 -IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 -IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 -IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 -IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 -IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 -IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 -IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 -IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 -IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 -IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 -IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 -IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 -IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 -IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 -IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 -IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 -IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 -IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 -IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 -IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 -IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 -IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 -IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 -IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 -IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 -IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 -IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 -IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 -IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 -IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 -IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 -IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 -IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 -IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 -IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 -IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 -IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 -IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 -IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 -IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 -IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 -IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 -IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 -IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 -IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 -IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 -IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 -IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 -IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 -IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 -IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 -IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 -IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 -IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 -IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 -IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 -IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 -IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 -IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 -IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 -IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 -IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 -IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 -IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 -IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 -IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 -IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 -IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 -IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 -IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 -IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 - -RESI DOPG -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylglycerol -! -! R1 - CH2 -! | -! R2 - CH -! | -! CH2 - PO4 - CH2 - CH(OH) - CH2OH -! -! Polar Head and glycerol backbone -GROUP ! -ATOM C13 CTL2 0.05 ! -ATOM H13A HAL2 0.09 ! H13A -ATOM H13B HAL2 0.09 ! | -ATOM OC3 OHL -0.65 ! | -ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 -GROUP ! | -ATOM C12 CTL1 0.14 ! | -ATOM H12A HAL1 0.09 ! | -ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 -ATOM HO2 HOL 0.42 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H9R HEL1 0.15 ! H9R ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H10R HEL1 0.15 ! H10R---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CEL1 -0.15 ! | -ATOM H9X HEL1 0.15 ! H9X ---C39 -GROUP ! || -ATOM C310 CEL1 -0.15 ! || -ATOM H10X HEL1 0.15 ! H10X---C310 -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 -BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H9R -DOUBLE C29 C210 -BOND C210 H10R C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X -DOUBLE C39 C310 -BOND C310 H10X C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -IC C13 C12 C11 O12 1.5583 113.89 93.01 113.50 1.4295 -IC OC3 C13 C12 C11 1.4375 112.31 69.20 113.89 1.5573 -IC OC3 C12 *C13 H13A 1.4375 112.31 119.90 108.06 1.1118 -IC OC3 C12 *C13 H13B 1.4375 112.31 -123.06 109.89 1.1097 -IC C12 C13 OC3 HO3 1.5583 112.31 -141.84 106.96 0.9777 -IC C11 C13 *C12 OC2 1.5573 113.89 -121.65 107.64 1.4259 -IC OC2 C13 *C12 H12A 1.4259 107.64 -117.84 109.30 1.1131 -IC C13 C12 OC2 HO2 1.5583 107.64 38.09 100.52 0.9671 -IC O12 C12 *C11 H11A 1.4295 113.50 -126.35 109.70 1.1125 -IC H11A C12 *C11 H11B 1.1125 109.70 -115.65 107.71 1.1131 -IC C12 C11 O12 P 1.5573 113.50 -72.69 124.80 1.5783 -IC C11 O12 P O11 1.4295 124.80 -30.02 102.66 1.5825 -IC O11 O12 *P O13 1.5825 102.66 113.88 109.00 1.4783 -IC O11 O12 *P O14 1.5825 102.66 -115.27 109.77 1.4781 -IC O12 P O11 C1 1.5783 102.66 -80.21 120.83 1.4246 -IC P O11 C1 C2 1.5825 120.83 177.68 108.67 1.5488 -IC C2 O11 *C1 HA 1.5488 108.67 -120.91 111.25 1.1145 -IC HA O11 *C1 HB 1.1145 111.25 -120.47 110.06 1.1152 -IC O11 C1 C2 C3 1.4246 108.67 45.70 110.42 1.5580 -IC C3 C1 *C2 O21 1.5580 110.42 120.25 110.13 1.4420 -IC C3 C1 *C2 HS 1.5580 110.42 -116.94 108.10 1.1164 -IC C1 C2 O21 C21 1.5488 110.13 74.82 114.08 1.3218 -IC C2 O21 C21 C22 1.4420 114.08 -171.58 108.87 1.5297 -IC C22 O21 *C21 O22 1.5297 108.87 -179.18 126.27 1.2166 -IC O21 C21 C22 C23 1.3218 108.87 167.60 112.03 1.5460 -IC C23 C21 *C22 H2R 1.5460 112.03 -121.40 108.25 1.1088 -IC H2R C21 *C22 H2S 1.1088 108.25 -117.05 107.34 1.1068 -IC C1 C2 C3 O31 1.5488 110.42 -172.10 112.95 1.4472 -IC O31 C2 *C3 HX 1.4472 112.95 -119.90 106.80 1.1123 -IC HX C2 *C3 HY 1.1123 106.80 -114.66 109.95 1.1147 -IC C2 C3 O31 C31 1.5580 112.95 84.38 114.39 1.3267 -IC C3 O31 C31 C32 1.4472 114.39 176.82 109.50 1.5275 -IC C32 O31 *C31 O32 1.5275 109.50 -179.44 126.11 1.2173 -IC O31 C31 C32 C33 1.3267 109.50 -66.76 112.63 1.5535 -IC C33 C31 *C32 H2X 1.5535 112.63 121.43 107.50 1.1085 -IC H2X C31 *C32 H2Y 1.1085 107.50 116.64 107.32 1.1097 -IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338 -IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147 -IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142 -IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346 -IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131 -IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134 -IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344 -IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135 -IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132 -IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356 -IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129 -IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132 -IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398 -IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139 -IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139 -IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097 -IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132 -IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128 -IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465 -IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012 -IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088 -IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012 -IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392 -IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133 -IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126 -IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354 -IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133 -IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144 -IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345 -IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132 -IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131 -IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347 -IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132 -IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133 -IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347 -IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132 -IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132 -IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339 -IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132 -IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132 -IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309 -IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140 -IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141 -IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113 -IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114 -IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112 -IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343 -IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144 -IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345 -IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134 -IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134 -IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349 -IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133 -IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131 -IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356 -IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130 -IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133 -IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402 -IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139 -IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137 -IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099 -IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124 -IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128 -IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470 -IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012 -IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096 -IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012 -IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393 -IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123 -IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127 -IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355 -IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135 -IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143 -IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347 -IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131 -IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131 -IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347 -IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133 -IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348 -IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132 -IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132 -IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340 -IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132 -IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133 -IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309 -IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141 -IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141 -IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113 -IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113 -IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112 - -RESI POPC 0.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylcholine -! -! Palmitoyl - CH2 -! | -! Oleyol - CH -! | (-) (+) -! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 -! -! Polar Head and glycerol backbone -! -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C12 CTL2 -0.10 ! H15A-C15-H15C -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! H13B | H14A -ATOM C13 CTL5 -0.35 ! | | | -ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) -ATOM H13B HL 0.25 ! | | | -ATOM H13C HL 0.25 ! H13C | H14C -ATOM C14 CTL5 -0.35 ! | -ATOM H14A HL 0.25 ! | -ATOM H14B HL 0.25 ! | alpha6 -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! H12A--C12---H12B -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H91 HEL1 0.15 ! H91 ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H101 HEL1 0.15 ! H101---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H91 -DOUBLE C29 C210 -BOND C210 H101 C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z -IMPR C21 O21 C22 O22 C31 O31 C32 O32 -!IC table from IC generate, minimized geometry -IC C13 N C12 C11 1.4950 110.81 58.46 117.00 1.5420 -IC C13 C12 *N C14 1.4950 110.81 122.75 109.46 1.4979 -IC C13 C12 *N C15 1.4950 110.81 -120.02 108.16 1.5034 -IC C11 N *C12 H12A 1.5420 117.00 -126.73 111.85 1.0787 -IC H12A N *C12 H12B 1.0787 111.85 -115.99 107.93 1.0977 -IC C14 N C13 H13A 1.4979 111.01 179.36 109.41 1.0866 -IC H13A N *C13 H13B 1.0866 109.41 119.11 111.31 1.0813 -IC H13A N *C13 H13C 1.0866 109.41 -119.02 111.10 1.0815 -IC C13 N C14 H14A 1.4950 111.01 -179.09 109.58 1.0882 -IC H14A N *C14 H14B 1.0882 109.58 118.63 110.95 1.0819 -IC H14A N *C14 H14C 1.0882 109.58 -119.72 111.56 1.0811 -IC C13 N C15 H15A 1.4950 109.49 -176.86 110.11 1.0949 -IC H15A N *C15 H15B 1.0949 110.11 112.40 111.19 1.0942 -IC H15A N *C15 H15C 1.0949 110.11 -123.40 113.89 1.0740 -IC N C12 C11 O12 1.5227 117.00 126.96 108.43 1.4243 -IC O12 C12 *C11 H11A 1.4243 108.43 -123.15 113.04 1.1139 -IC H11A C12 *C11 H11B 1.1139 113.04 -118.48 109.10 1.1129 -IC C12 C11 O12 P 1.5420 108.43 -67.66 118.24 1.5905 -IC C11 O12 P O11 1.4243 118.24 -168.65 103.08 1.5759 -IC O11 O12 *P O13 1.5759 103.08 117.52 107.25 1.4784 -IC O11 O12 *P O14 1.5759 103.08 -117.26 106.69 1.4808 -IC O12 P O11 C1 1.5905 103.08 53.06 121.96 1.4290 -IC P O11 C1 C2 1.5759 121.96 -120.83 111.03 1.5486 -IC C2 O11 *C1 HA 1.5486 111.03 -118.56 108.65 1.1130 -IC HA O11 *C1 HB 1.1130 108.65 -119.01 113.55 1.1171 -IC O11 C1 C2 O21 1.4290 111.03 -176.04 106.79 1.4418 -IC O21 C1 *C2 C3 1.4418 106.79 -121.29 111.26 1.5597 !defines S chirality -IC C3 C1 *C2 HS 1.5597 111.26 -118.26 107.07 1.1169 !defines S chirality -IC C1 C2 O21 C21 1.5486 106.79 150.93 115.28 1.3209 -IC C2 O21 C21 C22 1.4418 115.28 176.64 108.60 1.5290 -IC C22 O21 *C21 O22 1.5290 108.60 179.59 126.50 1.2169 -IC O21 C21 C22 C23 1.3209 108.60 -179.01 112.27 1.5451 -IC C23 C21 *C22 H2R 1.5451 112.27 -121.28 107.76 1.1092 -IC H2R C21 *C22 H2S 1.1092 107.76 -117.26 107.89 1.1091 -IC C1 C2 C3 O31 1.5486 111.26 173.79 112.94 1.4459 -IC O31 C2 *C3 HX 1.4459 112.94 126.42 109.02 1.1150 -IC HX C2 *C3 HY 1.1150 109.02 114.46 106.69 1.1125 -IC C2 C3 O31 C31 1.5597 112.94 88.29 114.93 1.3313 -IC C3 O31 C31 C32 1.4459 114.93 -173.14 108.62 1.5287 -IC C32 O31 *C31 O32 1.5287 108.62 -178.86 125.93 1.2161 -IC O31 C31 C32 C33 1.3313 108.62 -179.25 112.61 1.5449 -IC C33 C31 *C32 H2X 1.5449 112.61 -120.75 107.37 1.1102 -IC H2X C31 *C32 H2Y 1.1102 107.37 -117.25 108.05 1.1083 -IC C21 C22 C23 C24 1.5290 112.27 -178.80 112.39 1.5341 -IC C24 C22 *C23 H3R 1.5341 112.39 -121.30 109.66 1.1143 -IC H3R C22 *C23 H3S 1.1143 109.66 -117.71 109.63 1.1148 -IC C22 C23 C24 C25 1.5451 112.39 179.92 112.37 1.5348 -IC C25 C23 *C24 H4R 1.5348 112.37 -121.09 109.19 1.1134 -IC H4R C23 *C24 H4S 1.1134 109.19 -117.63 109.29 1.1131 -IC C23 C24 C25 C26 1.5341 112.37 -179.65 112.86 1.5347 -IC C26 C24 *C25 H5R 1.5347 112.86 -121.43 109.08 1.1132 -IC H5R C24 *C25 H5S 1.1132 109.08 -117.25 109.07 1.1134 -IC C24 C25 C26 C27 1.5348 112.86 -179.97 112.46 1.5357 -IC C27 C25 *C26 H6R 1.5357 112.46 -121.19 109.17 1.1131 -IC H6R C25 *C26 H6S 1.1131 109.17 -117.50 109.15 1.1129 -IC C25 C26 C27 C28 1.5347 112.46 179.27 112.54 1.5398 -IC C28 C26 *C27 H7R 1.5398 112.54 -121.63 108.44 1.1137 -IC H7R C26 *C27 H7S 1.1137 108.44 -116.90 108.70 1.1141 -IC C26 C27 C28 C29 1.5357 112.54 -178.53 111.36 1.5099 -IC C29 C27 *C28 H8R 1.5099 111.36 -123.49 107.78 1.1133 -IC H8R C27 *C28 H8S 1.1133 107.78 -115.41 108.52 1.1127 -IC C27 C28 C29 C210 1.5398 111.36 -121.90 126.64 1.3464 -IC C210 C28 *C29 H91 1.3464 126.64 178.40 114.63 1.1012 -IC C28 C29 C210 C211 1.5099 126.64 -1.49 126.31 1.5089 -IC C211 C29 *C210 H101 1.5089 126.31 -179.72 118.80 1.1013 -IC C29 C210 C211 C212 1.3464 126.31 89.31 112.19 1.5394 -IC C212 C210 *C211 H11R 1.5394 112.19 -121.31 111.20 1.1134 -IC H11R C210 *C211 H11S 1.1134 111.20 -117.51 109.99 1.1127 -IC C210 C211 C212 C213 1.5089 112.19 -179.78 112.31 1.5354 -IC C213 C211 *C212 H12R 1.5354 112.31 -121.28 109.81 1.1134 -IC H12R C211 *C212 H12S 1.1134 109.81 -118.01 109.39 1.1144 -IC C211 C212 C213 C214 1.5394 112.31 179.16 112.70 1.5346 -IC C214 C212 *C213 H13R 1.5346 112.70 -121.26 109.08 1.1132 -IC H13R C212 *C213 H13S 1.1132 109.08 -117.39 109.07 1.1131 -IC C212 C213 C214 C215 1.5354 112.70 179.34 112.55 1.5347 -IC C215 C213 *C214 H14R 1.5347 112.55 -121.30 109.14 1.1131 -IC H14R C213 *C214 H14S 1.1131 109.14 -117.39 109.08 1.1133 -IC C213 C214 C215 C216 1.5346 112.55 179.77 112.71 1.5347 -IC C216 C214 *C215 H15R 1.5347 112.71 -121.31 109.08 1.1132 -IC H15R C214 *C215 H15S 1.1132 109.08 -117.38 109.06 1.1132 -IC C214 C215 C216 C217 1.5347 112.71 179.71 112.62 1.5341 -IC C217 C215 *C216 H16R 1.5341 112.62 -121.30 109.16 1.1132 -IC H16R C215 *C216 H16S 1.1132 109.16 -117.41 109.13 1.1133 -IC C215 C216 C217 C218 1.5347 112.62 179.90 113.34 1.5308 -IC C218 C216 *C217 H17R 1.5308 113.34 -121.66 108.75 1.1141 -IC H17R C216 *C217 H17S 1.1141 108.75 -116.66 108.75 1.1141 -IC C216 C217 C218 H18R 1.5341 113.34 -60.00 110.46 1.1113 -IC H18R C217 *C218 H18S 1.1113 110.46 119.87 110.48 1.1112 -IC H18R C217 *C218 H18T 1.1113 110.46 -120.05 110.61 1.1112 -IC C31 C32 C33 C34 1.5287 112.61 -178.86 112.01 1.5338 -IC C34 C32 *C33 H3X 1.5338 112.01 -121.48 109.83 1.1138 -IC H3X C32 *C33 H3Y 1.1138 109.83 -117.75 109.42 1.1150 -IC C32 C33 C34 C35 1.5449 112.01 179.84 112.77 1.5347 -IC C35 C33 *C34 H4X 1.5347 112.77 -121.17 108.96 1.1136 -IC H4X C33 *C34 H4Y 1.1136 108.96 -117.41 109.17 1.1130 -IC C33 C34 C35 C36 1.5338 112.77 -179.85 112.41 1.5346 -IC C36 C34 *C35 H5X 1.5346 112.41 -121.34 109.12 1.1131 -IC H5X C34 *C35 H5Y 1.1131 109.12 -117.37 109.10 1.1134 -IC C34 C35 C36 C37 1.5347 112.41 -179.32 112.86 1.5347 -IC C37 C35 *C36 H6X 1.5347 112.86 -121.41 109.03 1.1133 -IC H6X C35 *C36 H6Y 1.1133 109.03 -117.30 109.00 1.1132 -IC C35 C36 C37 C38 1.5346 112.86 179.55 112.41 1.5347 -IC C38 C36 *C37 H7X 1.5347 112.41 -121.18 109.06 1.1132 -IC H7X C36 *C37 H7Y 1.1132 109.06 -117.42 109.19 1.1132 -IC C36 C37 C38 C39 1.5347 112.41 -178.88 112.84 1.5346 -IC C39 C37 *C38 H8X 1.5346 112.84 -121.50 109.09 1.1132 -IC H8X C37 *C38 H8Y 1.1132 109.09 -117.30 108.97 1.1133 -IC C37 C38 C39 C310 1.5347 112.84 179.23 112.47 1.5348 -IC C310 C38 *C39 H9X 1.5348 112.47 -121.14 109.05 1.1132 -IC H9X C38 *C39 H9Y 1.1132 109.05 -117.44 109.20 1.1131 -IC C38 C39 C310 C311 1.5346 112.47 -178.98 112.76 1.5346 -IC C311 C39 *C310 H10X 1.5346 112.76 -121.46 109.11 1.1132 -IC H10X C39 *C310 H10Y 1.1132 109.11 -117.33 109.01 1.1133 -IC C39 C310 C311 C312 1.5348 112.76 179.33 112.56 1.5348 -IC C312 C310 *C311 H11X 1.5348 112.56 -121.19 109.07 1.1132 -IC H11X C310 *C311 H11Y 1.1132 109.07 -117.41 109.15 1.1131 -IC C310 C311 C312 C313 1.5346 112.56 -179.57 112.68 1.5346 -IC C313 C311 *C312 H12X 1.5346 112.68 -121.37 109.11 1.1132 -IC H12X C311 *C312 H12Y 1.1132 109.11 -117.37 109.06 1.1132 -IC C311 C312 C313 C314 1.5348 112.68 179.70 112.62 1.5348 -IC C314 C312 *C313 H13X 1.5348 112.62 -121.28 109.09 1.1132 -IC H13X C312 *C313 H13Y 1.1132 109.09 -117.40 109.09 1.1132 -IC C312 C313 C314 C315 1.5346 112.62 179.93 112.69 1.5340 -IC C315 C313 *C314 H14X 1.5340 112.69 -121.31 109.12 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.12 -117.38 109.12 1.1132 -IC C313 C314 C315 C316 1.5348 112.69 179.95 113.32 1.5309 -IC C316 C314 *C315 H15X 1.5309 113.32 -121.68 108.76 1.1141 -IC H15X C314 *C315 H15Y 1.1141 108.76 -116.66 108.75 1.1141 -IC C314 C315 C316 H16X 1.5340 113.32 -60.01 110.46 1.1113 -IC H16X C315 *C316 H16Y 1.1113 110.46 119.87 110.46 1.1113 -IC H16X C315 *C316 H16Z 1.1113 110.46 -120.07 110.61 1.1113 - -RESI POPE 0.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylethanolamine -! -! Palmitoyl - CH2 -! | -! Oleyl - CH -! | -! CH2 - PO4 - CH2 - CH2 - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3 -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL2 0.13 ! | -ATOM H12A HAL2 0.09 ! H12A--C12---H12B -ATOM H12B HAL2 0.09 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O11 OSLP -0.57 ! / \ alpha2 -ATOM O12 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H91 HEL1 0.15 ! H91 ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H101 HEL1 0.15 ! H101---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 C1 O11 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H91 -DOUBLE C29 C210 -BOND C210 H101 C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.5078 111.09 68.79 110.33 1.4254 -IC C11 N *C12 H12A 1.5400 111.09 -122.33 108.17 1.1079 -IC H12A N *C12 H12B 1.1079 108.17 -118.40 107.74 1.1112 -IC C11 C12 N HN1 1.5400 111.09 -35.27 106.06 1.0664 -IC HN1 C12 *N HN2 1.0664 106.06 114.05 112.10 1.0358 -IC HN1 C12 *N HN3 1.0664 106.06 -118.21 113.62 1.0353 -IC O12 C12 *C11 H11A 1.4254 110.33 -126.01 111.43 1.1173 -IC H11A C12 *C11 H11B 1.1173 111.43 -116.40 108.25 1.1146 -IC C12 C11 O12 P 1.5400 110.33 -98.67 122.01 1.5838 -IC C11 O12 P O11 1.4254 122.01 175.28 101.96 1.5733 -IC O11 O12 *P O13 1.5733 101.96 118.35 108.16 1.4702 -IC O11 O12 *P O14 1.5733 101.96 -114.83 104.73 1.4823 -IC O12 P O11 C1 1.5838 101.96 61.31 122.26 1.4287 -IC P O11 C1 C2 1.5733 122.26 -120.45 111.00 1.5491 -IC C2 O11 *C1 HA 1.5491 111.00 -118.16 108.31 1.1134 -IC HA O11 *C1 HB 1.1134 108.31 -118.72 113.73 1.1170 -IC O11 C1 C2 O21 1.4287 111.00 -170.08 107.01 1.4406 -IC O21 C1 *C2 C3 1.4406 107.01 -121.48 111.36 1.5593 !defines S chirality -IC C3 C1 *C2 HS 1.5593 111.36 -118.41 106.90 1.1168 !defines S chirality -IC C1 C2 O21 C21 1.5491 107.01 151.66 115.21 1.3219 -IC C2 O21 C21 C22 1.4406 115.21 176.14 108.47 1.5289 -IC C22 O21 *C21 O22 1.5289 108.47 179.75 126.36 1.2176 -IC O21 C21 C22 C23 1.3219 108.47 -177.19 112.65 1.5452 -IC C23 C21 *C22 H2R 1.5452 112.65 -121.46 107.75 1.1093 -IC H2R C21 *C22 H2S 1.1093 107.75 -117.05 107.80 1.1094 -IC C1 C2 C3 O31 1.5491 111.36 174.62 112.78 1.4451 -IC O31 C2 *C3 HX 1.4451 112.78 126.20 108.61 1.1134 -IC HX C2 *C3 HY 1.1134 108.61 114.63 106.76 1.1126 -IC C2 C3 O31 C31 1.5593 112.78 94.47 115.64 1.3298 -IC C3 O31 C31 C32 1.4451 115.64 -170.85 108.57 1.5287 -IC C32 O31 *C31 O32 1.5287 108.57 -178.35 125.82 1.2178 -IC O31 C31 C32 C33 1.3298 108.57 176.09 113.01 1.5453 -IC C33 C31 *C32 H2X 1.5453 113.01 -120.86 107.43 1.1106 -IC H2X C31 *C32 H2Y 1.1106 107.43 -117.02 107.94 1.1084 -IC C21 C22 C23 C24 1.5289 112.65 179.22 112.12 1.5344 -IC C24 C22 *C23 H3R 1.5344 112.12 -120.98 109.71 1.1144 -IC H3R C22 *C23 H3S 1.1144 109.71 -117.88 109.69 1.1144 -IC C22 C23 C24 C25 1.5452 112.12 179.62 112.63 1.5348 -IC C25 C23 *C24 H4R 1.5348 112.63 -121.34 109.27 1.1133 -IC H4R C23 *C24 H4S 1.1133 109.27 -117.46 109.10 1.1131 -IC C23 C24 C25 C26 1.5344 112.63 177.81 112.75 1.5350 -IC C26 C24 *C25 H5R 1.5350 112.75 -121.19 109.09 1.1132 -IC H5R C24 *C25 H5S 1.1132 109.09 -117.33 109.08 1.1133 -IC C24 C25 C26 C27 1.5348 112.75 179.27 112.53 1.5359 -IC C27 C25 *C26 H6R 1.5359 112.53 -121.31 109.26 1.1132 -IC H6R C25 *C26 H6S 1.1132 109.26 -117.44 109.05 1.1132 -IC C25 C26 C27 C28 1.5350 112.53 177.65 112.47 1.5399 -IC C28 C26 *C27 H7R 1.5399 112.47 -121.59 108.56 1.1135 -IC H7R C26 *C27 H7S 1.1135 108.56 -116.88 108.73 1.1139 -IC C26 C27 C28 C29 1.5359 112.47 -179.09 111.48 1.5100 -IC C29 C27 *C28 H8R 1.5100 111.48 -123.55 107.71 1.1131 -IC H8R C27 *C28 H8S 1.1131 107.71 -115.31 108.52 1.1127 -IC C27 C28 C29 C210 1.5399 111.48 -120.51 126.65 1.3465 -IC C210 C28 *C29 H91 1.3465 126.65 178.55 114.65 1.1012 -IC C28 C29 C210 C211 1.5100 126.65 -1.33 126.32 1.5088 -IC C211 C29 *C210 H101 1.5088 126.32 -179.89 118.81 1.1013 -IC C29 C210 C211 C212 1.3465 126.32 90.84 112.10 1.5393 -IC C212 C210 *C211 H11R 1.5393 112.10 -121.27 111.29 1.1133 -IC H11R C210 *C211 H11S 1.1133 111.29 -117.47 110.08 1.1126 -IC C210 C211 C212 C213 1.5088 112.10 -179.38 112.20 1.5348 -IC C213 C211 *C212 H12R 1.5348 112.20 -121.32 109.91 1.1132 -IC H12R C211 *C212 H12S 1.1132 109.91 -118.08 109.39 1.1144 -IC C211 C212 C213 C214 1.5393 112.20 178.10 112.82 1.5344 -IC C214 C212 *C213 H13R 1.5344 112.82 -121.13 108.97 1.1134 -IC H13R C212 *C213 H13S 1.1134 108.97 -117.33 109.12 1.1130 -IC C212 C213 C214 C215 1.5348 112.82 179.61 112.29 1.5344 -IC C215 C213 *C214 H14R 1.5344 112.29 -121.35 109.32 1.1131 -IC H14R C213 *C214 H14S 1.1131 109.32 -117.49 109.04 1.1133 -IC C213 C214 C215 C216 1.5344 112.29 178.10 112.83 1.5343 -IC C216 C214 *C215 H15R 1.5343 112.83 -121.22 109.06 1.1133 -IC H15R C214 *C215 H15S 1.1133 109.06 -117.27 109.05 1.1132 -IC C214 C215 C216 C217 1.5344 112.83 179.20 112.48 1.5338 -IC C217 C215 *C216 H16R 1.5338 112.48 -121.30 109.23 1.1131 -IC H16R C215 *C216 H16S 1.1131 109.23 -117.48 109.17 1.1133 -IC C215 C216 C217 C218 1.5343 112.48 179.30 113.32 1.5307 -IC C218 C216 *C217 H17R 1.5307 113.32 -121.67 108.76 1.1142 -IC H17R C216 *C217 H17S 1.1142 108.76 -116.60 108.71 1.1141 -IC C216 C217 C218 H18R 1.5338 113.32 -60.32 110.45 1.1114 -IC H18R C217 *C218 H18S 1.1114 110.45 119.86 110.49 1.1113 -IC H18R C217 *C218 H18T 1.1114 110.45 -120.04 110.58 1.1112 -IC C31 C32 C33 C34 1.5287 113.01 -179.36 111.84 1.5345 -IC C34 C32 *C33 H3X 1.5345 111.84 -121.48 110.04 1.1135 -IC H3X C32 *C33 H3Y 1.1135 110.04 -117.95 109.39 1.1149 -IC C32 C33 C34 C35 1.5453 111.84 178.35 112.93 1.5350 -IC C35 C33 *C34 H4X 1.5350 112.93 -121.06 108.92 1.1138 -IC H4X C33 *C34 H4Y 1.1138 108.92 -117.32 109.20 1.1130 -IC C33 C34 C35 C36 1.5345 112.93 -179.86 112.46 1.5352 -IC C36 C34 *C35 H5X 1.5352 112.46 -121.45 109.25 1.1129 -IC H5X C34 *C35 H5Y 1.1129 109.25 -117.43 109.01 1.1134 -IC C34 C35 C36 C37 1.5350 112.46 179.21 112.88 1.5352 -IC C37 C35 *C36 H6X 1.5352 112.88 -121.25 109.00 1.1134 -IC H6X C35 *C36 H6Y 1.1134 109.00 -117.27 109.08 1.1131 -IC C35 C36 C37 C38 1.5352 112.88 179.79 112.50 1.5352 -IC C38 C36 *C37 H7X 1.5352 112.50 -121.35 109.17 1.1130 -IC H7X C36 *C37 H7Y 1.1130 109.17 -117.42 109.08 1.1132 -IC C36 C37 C38 C39 1.5352 112.50 179.41 112.91 1.5352 -IC C39 C37 *C38 H8X 1.5352 112.91 -121.30 109.04 1.1133 -IC H8X C37 *C38 H8Y 1.1133 109.04 -117.27 109.05 1.1132 -IC C37 C38 C39 C310 1.5352 112.91 179.74 112.46 1.5353 -IC C310 C38 *C39 H9X 1.5353 112.46 -121.33 109.17 1.1131 -IC H9X C38 *C39 H9Y 1.1131 109.17 -117.42 109.10 1.1132 -IC C38 C39 C310 C311 1.5352 112.46 179.50 112.91 1.5350 -IC C311 C39 *C310 H10X 1.5350 112.91 -121.32 109.05 1.1133 -IC H10X C39 *C310 H10Y 1.1133 109.05 -117.29 109.05 1.1132 -IC C39 C310 C311 C312 1.5353 112.91 179.80 112.52 1.5354 -IC C312 C310 *C311 H11X 1.5354 112.52 -121.32 109.16 1.1131 -IC H11X C310 *C311 H11Y 1.1131 109.16 -117.41 109.11 1.1132 -IC C310 C311 C312 C313 1.5350 112.52 179.66 112.78 1.5349 -IC C313 C311 *C312 H12X 1.5349 112.78 -121.30 109.08 1.1133 -IC H12X C311 *C312 H12Y 1.1133 109.08 -117.35 109.09 1.1132 -IC C311 C312 C313 C314 1.5354 112.78 179.95 112.66 1.5353 -IC C314 C312 *C313 H13X 1.5353 112.66 -121.33 109.10 1.1131 -IC H13X C312 *C313 H13Y 1.1131 109.10 -117.38 109.07 1.1132 -IC C312 C313 C314 C315 1.5349 112.66 179.95 112.69 1.5341 -IC C315 C313 *C314 H14X 1.5341 112.69 -121.30 109.17 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.17 -117.38 109.15 1.1132 -IC C313 C314 C315 C316 1.5353 112.69 179.98 113.37 1.5312 -IC C316 C314 *C315 H15X 1.5312 113.37 -121.71 108.74 1.1141 -IC H15X C314 *C315 H15Y 1.1141 108.74 -116.61 108.74 1.1141 -IC C314 C315 C316 H16X 1.5341 113.37 -59.94 110.51 1.1113 -IC H16X C315 *C316 H16Y 1.1113 110.51 119.91 110.52 1.1113 -IC H16X C315 *C316 H16Z 1.1113 110.51 -120.06 110.58 1.1112 - -RESI POPS -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylserine -! -! Palmitoyl - CH2 -! | (-) -! Oleoyl - CH CO2 -! | (-) | (+) -! CH2 - PO4 - CH2 - CH - NH3 -! -! Polar Head and glycerol backbone -GROUP ! -ATOM N NH3L -0.30 ! HN2 -ATOM HN1 HCL 0.33 ! | -ATOM HN2 HCL 0.33 ! | -ATOM HN3 HCL 0.33 ! | -ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3 -ATOM H12A HBL 0.10 ! | -GROUP ! | O13A (-) -ATOM C13 CCL 0.34 ! | || -ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B -ATOM O13B OCL -0.67 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H91 HEL1 0.15 ! H91 ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H101 HEL1 0.15 ! H101---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND N HN1 N HN2 N HN3 N C12 -BOND O13B C13 C13 C12 -DOUBLE C13 O13A -BOND C12 H12A C12 C11 C1 O11 -BOND C11 H11A C11 H11B C11 O12 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H91 -DOUBLE C29 C210 -BOND C210 H101 C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A - -!IC table from IC generate, minimized geometry -IC N C12 C11 O12 1.4892 110.33 60.56 112.04 1.4390 -IC N C12 C13 O13B 1.4892 109.53 -177.41 117.87 1.2553 -IC C11 N *C12 C13 1.5611 110.33 -123.90 109.53 1.5407 -IC C13 N *C12 H12A 1.5407 109.53 -116.02 108.38 1.0781 -IC HN1 N C12 C11 1.0454 110.41 -117.56 110.33 1.5611 -IC HN1 C12 *N HN2 1.0454 110.41 121.15 108.26 1.0580 -IC HN1 C12 *N HN3 1.0454 110.41 -120.80 103.02 1.0474 -IC O13B C12 *C13 O13A 1.2553 117.87 177.95 118.17 1.2648 -IC O12 C12 *C11 H11A 1.4390 112.04 -126.32 109.67 1.1172 -IC H11A C12 *C11 H11B 1.1172 109.67 -114.74 107.27 1.1147 -IC C12 C11 O12 P 1.5611 112.04 -98.86 120.96 1.5875 -IC C11 O12 P O11 1.4390 120.96 147.32 102.15 1.5764 -IC O11 O12 *P O13 1.5764 102.15 117.22 109.94 1.4724 -IC O11 O12 *P O14 1.5764 102.15 -112.56 106.22 1.4823 -IC O12 P O11 C1 1.5875 102.15 37.44 124.60 1.4242 -IC P O11 C1 C2 1.5764 124.60 -116.16 109.98 1.5498 -IC C2 O11 *C1 HA 1.5498 109.98 -117.32 107.50 1.1131 -IC HA O11 *C1 HB 1.1131 107.50 -118.29 113.74 1.1147 -IC O11 C1 C2 O21 1.4242 109.98 -146.90 108.63 1.4417 -IC O21 C1 *C2 C3 1.4417 108.63 -122.13 111.53 1.5568 !defines S chirality -IC C3 C1 *C2 HS 1.5568 111.53 -118.09 105.71 1.1179 !defines S chirality -IC C1 C2 O21 C21 1.5498 108.63 151.73 114.74 1.3222 -IC C2 O21 C21 C22 1.4417 114.74 173.79 108.64 1.5288 -IC C22 O21 *C21 O22 1.5288 108.64 -179.69 126.47 1.2177 -IC O21 C21 C22 C23 1.3222 108.64 178.90 112.26 1.5451 -IC C23 C21 *C22 H2R 1.5451 112.26 -121.78 108.06 1.1089 -IC H2R C21 *C22 H2S 1.1089 108.06 -117.20 107.52 1.1095 -IC C1 C2 C3 O31 1.5498 111.53 -171.28 112.79 1.4438 -IC O31 C2 *C3 HX 1.4438 112.79 125.24 109.10 1.1078 -IC HX C2 *C3 HY 1.1078 109.10 114.68 107.27 1.1126 -IC C2 C3 O31 C31 1.5568 112.79 83.27 115.09 1.3297 -IC C3 O31 C31 C32 1.4438 115.09 -171.75 108.79 1.5271 -IC C32 O31 *C31 O32 1.5271 108.79 -178.65 125.65 1.2211 -IC O31 C31 C32 C33 1.3297 108.79 161.87 112.85 1.5450 -IC C33 C31 *C32 H2X 1.5450 112.85 -120.68 107.68 1.1109 -IC H2X C31 *C32 H2Y 1.1109 107.68 -117.29 107.91 1.1085 -IC C21 C22 C23 C24 1.5288 112.26 175.83 112.36 1.5338 -IC C24 C22 *C23 H3R 1.5338 112.36 -120.78 109.67 1.1148 -IC H3R C22 *C23 H3S 1.1148 109.67 -117.71 109.57 1.1142 -IC C22 C23 C24 C25 1.5451 112.36 178.77 112.41 1.5346 -IC C25 C23 *C24 H4R 1.5346 112.41 -121.33 109.33 1.1132 -IC H4R C23 *C24 H4S 1.1132 109.33 -117.52 109.03 1.1133 -IC C23 C24 C25 C26 1.5338 112.41 176.76 112.74 1.5344 -IC C26 C24 *C25 H5R 1.5344 112.74 -121.22 109.09 1.1134 -IC H5R C24 *C25 H5S 1.1134 109.09 -117.24 108.99 1.1133 -IC C24 C25 C26 C27 1.5346 112.74 177.93 112.55 1.5355 -IC C27 C25 *C26 H6R 1.5355 112.55 -121.24 109.21 1.1132 -IC H6R C25 *C26 H6S 1.1132 109.21 -117.45 108.99 1.1131 -IC C25 C26 C27 C28 1.5344 112.55 177.53 112.38 1.5395 -IC C28 C26 *C27 H7R 1.5395 112.38 -121.60 108.62 1.1136 -IC H7R C26 *C27 H7S 1.1136 108.62 -116.96 108.55 1.1141 -IC C26 C27 C28 C29 1.5355 112.38 179.04 111.48 1.5099 -IC C29 C27 *C28 H8R 1.5099 111.48 -123.40 107.63 1.1134 -IC H8R C27 *C28 H8S 1.1134 107.63 -115.31 108.46 1.1127 -IC C27 C28 C29 C210 1.5395 111.48 -124.52 126.42 1.3464 -IC C210 C28 *C29 H91 1.3464 126.42 178.24 114.73 1.1013 -IC C28 C29 C210 C211 1.5099 126.42 -1.71 126.08 1.5090 -IC C211 C29 *C210 H101 1.5090 126.08 -179.55 118.87 1.1011 -IC C29 C210 C211 C212 1.3464 126.08 89.09 112.29 1.5394 -IC C212 C210 *C211 H11R 1.5394 112.29 -121.07 111.01 1.1135 -IC H11R C210 *C211 H11S 1.1135 111.01 -117.45 110.16 1.1125 -IC C210 C211 C212 C213 1.5090 112.29 -176.91 112.28 1.5354 -IC C213 C211 *C212 H12R 1.5354 112.28 -121.60 109.80 1.1130 -IC H12R C211 *C212 H12S 1.1130 109.80 -117.99 109.42 1.1146 -IC C211 C212 C213 C214 1.5394 112.28 179.36 112.72 1.5346 -IC C214 C212 *C213 H13R 1.5346 112.72 -121.06 108.92 1.1134 -IC H13R C212 *C213 H13S 1.1134 108.92 -117.38 109.19 1.1129 -IC C212 C213 C214 C215 1.5354 112.72 -178.89 112.54 1.5347 -IC C215 C213 *C214 H14R 1.5347 112.54 -121.45 109.16 1.1130 -IC H14R C213 *C214 H14S 1.1130 109.16 -117.40 109.07 1.1135 -IC C213 C214 C215 C216 1.5346 112.54 -180.00 112.69 1.5347 -IC C216 C214 *C215 H15R 1.5347 112.69 -121.21 109.00 1.1133 -IC H15R C214 *C215 H15S 1.1133 109.00 -117.38 109.14 1.1130 -IC C214 C215 C216 C217 1.5347 112.69 -179.46 112.66 1.5341 -IC C217 C215 *C216 H16R 1.5341 112.66 -121.40 109.16 1.1131 -IC H16R C215 *C216 H16S 1.1131 109.16 -117.37 109.09 1.1134 -IC C215 C216 C217 C218 1.5347 112.66 -179.98 113.32 1.5309 -IC C218 C216 *C217 H17R 1.5309 113.32 -121.60 108.70 1.1142 -IC H17R C216 *C217 H17S 1.1142 108.70 -116.66 108.79 1.1140 -IC C216 C217 C218 H18R 1.5341 113.32 -59.82 110.42 1.1115 -IC H18R C217 *C218 H18S 1.1115 110.42 119.85 110.47 1.1113 -IC H18R C217 *C218 H18T 1.1115 110.42 -120.03 110.61 1.1112 -IC C31 C32 C33 C34 1.5271 112.85 -177.68 111.59 1.5339 -IC C34 C32 *C33 H3X 1.5339 111.59 -121.61 110.20 1.1136 -IC H3X C32 *C33 H3Y 1.1136 110.20 -118.17 109.28 1.1150 -IC C32 C33 C34 C35 1.5450 111.59 176.03 113.15 1.5347 -IC C35 C33 *C34 H4X 1.5347 113.15 -120.89 108.78 1.1139 -IC H4X C33 *C34 H4Y 1.1139 108.78 -117.26 109.17 1.1131 -IC C33 C34 C35 C36 1.5339 113.15 -179.37 112.00 1.5345 -IC C36 C34 *C35 H5X 1.5345 112.00 -121.50 109.37 1.1129 -IC H5X C34 *C35 H5Y 1.1129 109.37 -117.56 109.01 1.1134 -IC C34 C35 C36 C37 1.5347 112.00 177.84 113.27 1.5346 -IC C37 C35 *C36 H6X 1.5346 113.27 -121.22 108.84 1.1135 -IC H6X C35 *C36 H6Y 1.1135 108.84 -117.10 108.96 1.1132 -IC C35 C36 C37 C38 1.5345 113.27 -179.66 111.94 1.5346 -IC C38 C36 *C37 H7X 1.5346 111.94 -121.33 109.26 1.1130 -IC H7X C36 *C37 H7Y 1.1130 109.26 -117.59 109.12 1.1132 -IC C36 C37 C38 C39 1.5346 111.94 179.12 113.27 1.5344 -IC C39 C37 *C38 H8X 1.5344 113.27 -121.37 108.89 1.1134 -IC H8X C37 *C38 H8Y 1.1134 108.89 -117.09 108.92 1.1134 -IC C37 C38 C39 C310 1.5346 113.27 -179.84 111.99 1.5347 -IC C310 C38 *C39 H9X 1.5347 111.99 -121.24 109.21 1.1130 -IC H9X C38 *C39 H9Y 1.1130 109.21 -117.59 109.19 1.1131 -IC C38 C39 C310 C311 1.5344 111.99 179.85 113.15 1.5343 -IC C311 C39 *C310 H10X 1.5343 113.15 -121.44 108.93 1.1134 -IC H10X C39 *C310 H10Y 1.1134 108.93 -117.13 108.92 1.1134 -IC C39 C310 C311 C312 1.5347 113.15 -179.98 112.17 1.5348 -IC C312 C310 *C311 H11X 1.5348 112.17 -121.21 109.15 1.1131 -IC H11X C310 *C311 H11Y 1.1131 109.15 -117.55 109.19 1.1131 -IC C310 C311 C312 C313 1.5343 112.17 -179.66 112.96 1.5343 -IC C313 C311 *C312 H12X 1.5343 112.96 -121.42 109.01 1.1133 -IC H12X C311 *C312 H12Y 1.1133 109.01 -117.23 109.00 1.1133 -IC C311 C312 C313 C314 1.5348 112.96 -179.93 112.38 1.5349 -IC C314 C312 *C313 H13X 1.5349 112.38 -121.24 109.09 1.1131 -IC H13X C312 *C313 H13Y 1.1131 109.09 -117.47 109.14 1.1131 -IC C312 C313 C314 C315 1.5343 112.38 -179.68 112.83 1.5337 -IC C315 C313 *C314 H14X 1.5337 112.83 -121.38 109.07 1.1133 -IC H14X C313 *C314 H14Y 1.1133 109.07 -117.29 109.07 1.1133 -IC C313 C314 C315 C316 1.5349 112.83 -179.98 113.22 1.5309 -IC C316 C314 *C315 H15X 1.5309 113.22 -121.63 108.75 1.1141 -IC H15X C314 *C315 H15Y 1.1141 108.75 -116.70 108.78 1.1141 -IC C314 C315 C316 H16X 1.5337 113.22 -59.85 110.43 1.1113 -IC H16X C315 *C316 H16Y 1.1113 110.43 119.83 110.44 1.1113 -IC H16X C315 *C316 H16Z 1.1113 110.43 -120.08 110.63 1.1111 - -RESI POPA -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidic acid -! -! Palmitoyl - CH2 -! | -! Oleyl - CH -! | (-) -! CH2 - PO4 - H -! -! Polar Head and glycerol backbone -GROUP ! H12 - ! | -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.82 ! \ / alpha3 -ATOM O14 O2L -0.82 ! P (+) -ATOM O12 OHL -0.68 ! / \ alpha2 -ATOM H12 HOL 0.34 ! (-) O14 O11 -ATOM O11 OSLP -0.62 ! | -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H91 HEL1 0.15 ! H91 ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H101 HEL1 0.15 ! H101---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND O12 P P O11 P O13 P O14 -BOND O12 H12 O11 C1 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H91 -DOUBLE C29 C210 -BOND C210 H101 C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC H12 O12 P O11 0.9603 104.90 175.02 104.77 1.5790 -IC O12 O11 *P O13 1.5667 104.77 111.35 112.54 1.4699 -IC O12 O11 *P O14 1.5667 104.77 -111.29 111.81 1.4718 -IC O12 P O11 C1 1.5667 104.77 74.19 120.92 1.4311 -IC P O11 C1 C2 1.5790 120.92 -130.06 110.78 1.5478 -IC C2 O11 *C1 HA 1.5478 110.78 -120.11 109.49 1.1119 -IC HA O11 *C1 HB 1.1119 109.49 -119.44 112.98 1.1188 -IC O11 C1 C2 O21 1.4311 110.78 170.72 106.82 1.4423 -IC O21 C1 *C2 C3 1.4423 106.82 -120.90 110.73 1.5605 !defines S chirality -IC C3 C1 *C2 HS 1.5605 110.73 -118.02 107.55 1.1160 !defines S chirality -IC C1 C2 O21 C21 1.5478 106.82 152.06 115.88 1.3149 -IC C2 O21 C21 C22 1.4423 115.88 174.71 108.37 1.5300 -IC C22 O21 *C21 O22 1.5300 108.37 179.81 126.94 1.2175 -IC O21 C21 C22 C23 1.3149 108.37 -178.59 112.34 1.5450 -IC C23 C21 *C22 H2R 1.5450 112.34 -121.58 107.75 1.1090 -IC H2R C21 *C22 H2S 1.1090 107.75 -117.05 107.65 1.1093 -IC C1 C2 C3 O31 1.5478 110.73 171.60 113.11 1.4470 -IC O31 C2 *C3 HX 1.4470 113.11 126.56 109.07 1.1156 -IC HX C2 *C3 HY 1.1156 109.07 114.23 106.54 1.1130 -IC C2 C3 O31 C31 1.5605 113.11 86.70 115.13 1.3282 -IC C3 O31 C31 C32 1.4470 115.13 -175.02 108.29 1.5304 -IC C32 O31 *C31 O32 1.5304 108.29 -179.30 126.46 1.2152 -IC O31 C31 C32 C33 1.3282 108.29 178.67 112.57 1.5449 -IC C33 C31 *C32 H2X 1.5449 112.57 -120.87 107.35 1.1099 -IC H2X C31 *C32 H2Y 1.1099 107.35 -117.25 107.83 1.1084 -IC C21 C22 C23 C24 1.5300 112.34 179.69 112.29 1.5338 -IC C24 C22 *C23 H3R 1.5338 112.29 -121.16 109.58 1.1143 -IC H3R C22 *C23 H3S 1.1143 109.58 -117.64 109.55 1.1144 -IC C22 C23 C24 C25 1.5450 112.29 179.90 112.52 1.5347 -IC C25 C23 *C24 H4R 1.5347 112.52 -121.27 109.11 1.1133 -IC H4R C23 *C24 H4S 1.1133 109.11 -117.44 109.11 1.1133 -IC C23 C24 C25 C26 1.5338 112.52 179.93 112.62 1.5345 -IC C26 C24 *C25 H5R 1.5345 112.62 -121.39 109.04 1.1132 -IC H5R C24 *C25 H5S 1.1132 109.04 -117.27 109.05 1.1133 -IC C24 C25 C26 C27 1.5347 112.62 -179.86 112.65 1.5355 -IC C27 C25 *C26 H6R 1.5355 112.65 -121.31 109.06 1.1132 -IC H6R C25 *C26 H6S 1.1132 109.06 -117.35 109.04 1.1131 -IC C25 C26 C27 C28 1.5345 112.65 179.79 112.33 1.5397 -IC C28 C26 *C27 H7R 1.5397 112.33 -121.64 108.44 1.1137 -IC H7R C26 *C27 H7S 1.1137 108.44 -116.96 108.77 1.1140 -IC C26 C27 C28 C29 1.5355 112.33 -177.65 111.53 1.5098 -IC C29 C27 *C28 H8R 1.5098 111.53 -123.76 107.67 1.1128 -IC H8R C27 *C28 H8S 1.1128 107.67 -115.16 108.45 1.1128 -IC C27 C28 C29 C210 1.5397 111.53 -118.93 126.95 1.3468 -IC C210 C28 *C29 H91 1.3468 126.95 178.64 114.42 1.1012 -IC C28 C29 C210 C211 1.5098 126.95 -1.06 126.70 1.5093 -IC C211 C29 *C210 H101 1.5093 126.70 179.97 118.62 1.1011 -IC C29 C210 C211 C212 1.3468 126.70 96.43 111.97 1.5393 -IC C212 C210 *C211 H11R 1.5393 111.97 -121.33 111.63 1.1129 -IC H11R C210 *C211 H11S 1.1129 111.63 -117.66 109.97 1.1125 -IC C210 C211 C212 C213 1.5093 111.97 -179.20 112.31 1.5355 -IC C213 C211 *C212 H12R 1.5355 112.31 -121.28 109.77 1.1133 -IC H12R C211 *C212 H12S 1.1133 109.77 -118.03 109.44 1.1145 -IC C211 C212 C213 C214 1.5393 112.31 -179.38 112.67 1.5346 -IC C214 C212 *C213 H13R 1.5346 112.67 -121.30 109.02 1.1133 -IC H13R C212 *C213 H13S 1.1133 109.02 -117.38 109.09 1.1129 -IC C212 C213 C214 C215 1.5355 112.67 179.76 112.66 1.5349 -IC C215 C213 *C214 H14R 1.5349 112.66 -121.34 109.11 1.1131 -IC H14R C213 *C214 H14S 1.1131 109.11 -117.34 109.05 1.1134 -IC C213 C214 C215 C216 1.5346 112.66 -179.43 112.59 1.5348 -IC C216 C214 *C215 H15R 1.5348 112.59 -121.30 109.06 1.1133 -IC H15R C214 *C215 H15S 1.1133 109.06 -117.41 109.12 1.1130 -IC C214 C215 C216 C217 1.5349 112.59 -179.92 112.76 1.5340 -IC C217 C215 *C216 H16R 1.5340 112.76 -121.38 109.12 1.1131 -IC H16R C215 *C216 H16S 1.1131 109.12 -117.32 109.09 1.1134 -IC C215 C216 C217 C218 1.5348 112.76 -179.79 113.22 1.5309 -IC C218 C216 *C217 H17R 1.5309 113.22 -121.60 108.73 1.1142 -IC H17R C216 *C217 H17S 1.1142 108.73 -116.70 108.81 1.1140 -IC C216 C217 C218 H18R 1.5340 113.22 -59.81 110.41 1.1115 -IC H18R C217 *C218 H18S 1.1115 110.41 119.81 110.47 1.1113 -IC H18R C217 *C218 H18T 1.1115 110.41 -120.04 110.64 1.1111 -IC C31 C32 C33 C34 1.5304 112.57 -179.65 112.12 1.5339 -IC C34 C32 *C33 H3X 1.5339 112.12 -121.49 109.73 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.73 -117.57 109.29 1.1149 -IC C32 C33 C34 C35 1.5449 112.12 179.11 112.65 1.5346 -IC C35 C33 *C34 H4X 1.5346 112.65 -121.15 108.95 1.1134 -IC H4X C33 *C34 H4Y 1.1134 108.95 -117.42 109.10 1.1130 -IC C33 C34 C35 C36 1.5339 112.65 179.84 112.55 1.5345 -IC C36 C34 *C35 H5X 1.5345 112.55 -121.46 109.09 1.1132 -IC H5X C34 *C35 H5Y 1.1132 109.09 -117.21 108.95 1.1134 -IC C34 C35 C36 C37 1.5346 112.55 179.40 112.70 1.5345 -IC C37 C35 *C36 H6X 1.5345 112.70 -121.28 108.98 1.1132 -IC H6X C35 *C36 H6Y 1.1132 108.98 -117.31 109.01 1.1131 -IC C35 C36 C37 C38 1.5345 112.70 179.82 112.55 1.5346 -IC C38 C36 *C37 H7X 1.5346 112.55 -121.38 109.08 1.1132 -IC H7X C36 *C37 H7Y 1.1132 109.08 -117.30 109.01 1.1133 -IC C36 C37 C38 C39 1.5345 112.55 179.54 112.66 1.5345 -IC C39 C37 *C38 H8X 1.5345 112.66 -121.30 109.03 1.1132 -IC H8X C37 *C38 H8Y 1.1132 109.03 -117.33 109.03 1.1132 -IC C37 C38 C39 C310 1.5346 112.66 179.81 112.56 1.5345 -IC C310 C38 *C39 H9X 1.5345 112.56 -121.34 109.08 1.1132 -IC H9X C38 *C39 H9Y 1.1132 109.08 -117.34 109.04 1.1133 -IC C38 C39 C310 C311 1.5345 112.56 179.67 112.65 1.5345 -IC C311 C39 *C310 H10X 1.5345 112.65 -121.31 109.06 1.1132 -IC H10X C39 *C310 H10Y 1.1132 109.06 -117.34 109.05 1.1132 -IC C39 C310 C311 C312 1.5345 112.65 179.83 112.56 1.5345 -IC C312 C310 *C311 H11X 1.5345 112.56 -121.33 109.09 1.1132 -IC H11X C310 *C311 H11Y 1.1132 109.09 -117.36 109.07 1.1132 -IC C310 C311 C312 C313 1.5345 112.56 179.76 112.66 1.5345 -IC C313 C311 *C312 H12X 1.5345 112.66 -121.31 109.07 1.1132 -IC H12X C311 *C312 H12Y 1.1132 109.07 -117.35 109.06 1.1132 -IC C311 C312 C313 C314 1.5345 112.66 179.88 112.58 1.5347 -IC C314 C312 *C313 H13X 1.5347 112.58 -121.32 109.09 1.1132 -IC H13X C312 *C313 H13Y 1.1132 109.09 -117.37 109.07 1.1132 -IC C312 C313 C314 C315 1.5345 112.58 179.85 112.70 1.5339 -IC C315 C313 *C314 H14X 1.5339 112.70 -121.32 109.10 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.10 -117.34 109.09 1.1132 -IC C313 C314 C315 C316 1.5347 112.70 179.95 113.30 1.5309 -IC C316 C314 *C315 H15X 1.5309 113.30 -121.68 108.74 1.1141 -IC H15X C314 *C315 H15Y 1.1141 108.74 -116.64 108.74 1.1141 -IC C314 C315 C316 H16X 1.5339 113.30 -59.96 110.44 1.1113 -IC H16X C315 *C316 H16Y 1.1113 110.44 119.85 110.44 1.1113 -IC H16X C315 *C316 H16Z 1.1113 110.44 -120.07 110.60 1.1112 - -RESI POPG -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylglycerol -! -! Palmitoyl - CH2 -! | -! Oleoyl- CH -! | -! CH2 - PO4 - CH2 - CH(OH) - CH2OH -! -! Polar Head and glycerol backbone -GROUP ! -ATOM C13 CTL2 0.05 ! -ATOM H13A HAL2 0.09 ! H13A -ATOM H13B HAL2 0.09 ! | -ATOM OC3 OHL -0.65 ! | -ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3 -GROUP ! | -ATOM C12 CTL1 0.14 ! | -ATOM H12A HAL1 0.09 ! | -ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2 -ATOM HO2 HOL 0.42 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H91 HEL1 0.15 ! H91 ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H101 HEL1 0.15 ! H101---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL3 -0.27 ! | -ATOM H16X HAL3 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL3 0.09 ! | -ATOM H16Z HAL3 0.09 ! H16Z - -! Polar Head -BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12 -BOND HO2 OC2 OC2 C12 C12 H12A C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H91 -DOUBLE C29 C210 -BOND C210 H101 C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 H16Z - -IMPR C21 O21 C22 O22 C31 O31 C32 O32 - -!IC table from IC generate, minimized geometry -IC C13 C12 C11 O12 1.5527 112.85 -172.43 115.75 1.4326 -IC OC3 C13 C12 C11 1.4270 111.28 66.71 112.85 1.5633 -IC C11 C13 *C12 OC2 1.5633 112.85 -123.90 110.15 1.4283 -IC OC3 C12 *C13 H13A 1.4270 111.28 119.84 108.43 1.1124 -IC OC3 C12 *C13 H13B 1.4270 111.28 -121.62 109.64 1.1108 -IC C12 C13 OC3 HO3 1.5527 111.28 31.95 102.00 0.9699 -IC OC2 C13 *C12 H12A 1.4283 110.15 -117.28 107.28 1.1148 -IC C13 C12 OC2 HO2 1.5527 110.15 -171.78 103.00 0.9822 -IC O12 C12 *C11 H11A 1.4326 115.75 -123.85 108.44 1.1130 -IC H11A C12 *C11 H11B 1.1130 108.44 -115.56 107.30 1.1122 -IC C12 C11 O12 P 1.5633 115.75 -47.69 121.24 1.5793 -IC C11 O12 P O11 1.4326 121.24 -163.05 101.81 1.5842 -IC O11 O12 *P O13 1.5842 101.81 115.87 108.46 1.4772 -IC O11 O12 *P O14 1.5842 101.81 -115.89 106.55 1.4794 -IC O12 P O11 C1 1.5793 101.81 52.06 120.97 1.4307 -IC P O11 C1 C2 1.5842 120.97 -123.35 111.16 1.5486 -IC C2 O11 *C1 HA 1.5486 111.16 -119.56 109.11 1.1121 -IC HA O11 *C1 HB 1.1121 109.11 -119.08 113.21 1.1182 -IC O11 C1 C2 O21 1.4307 111.16 174.21 106.66 1.4420 -IC O21 C1 *C2 C3 1.4420 106.66 -120.98 111.16 1.5605 !defines S chirality -IC C3 C1 *C2 HS 1.5605 111.16 -118.20 107.43 1.1163 !defines S chirality -IC C1 C2 O21 C21 1.5486 106.66 151.72 115.89 1.3162 -IC C2 O21 C21 C22 1.4420 115.89 174.64 108.39 1.5300 -IC C22 O21 *C21 O22 1.5300 108.39 179.62 126.87 1.2174 -IC O21 C21 C22 C23 1.3162 108.39 -178.91 112.40 1.5451 -IC C23 C21 *C22 H2R 1.5451 112.40 -121.55 107.75 1.1090 -IC H2R C21 *C22 H2S 1.1090 107.75 -117.07 107.65 1.1094 -IC C1 C2 C3 O31 1.5486 111.16 173.26 113.08 1.4465 -IC O31 C2 *C3 HX 1.4465 113.08 126.36 109.19 1.1155 -IC HX C2 *C3 HY 1.1155 109.19 114.42 106.70 1.1130 -IC C2 C3 O31 C31 1.5605 113.08 85.33 114.98 1.3287 -IC C3 O31 C31 C32 1.4465 114.98 -175.76 108.36 1.5299 -IC C32 O31 *C31 O32 1.5299 108.36 -179.46 126.35 1.2156 -IC O31 C31 C32 C33 1.3287 108.36 179.34 112.58 1.5448 -IC C33 C31 *C32 H2X 1.5448 112.58 -120.90 107.34 1.1099 -IC H2X C31 *C32 H2Y 1.1099 107.34 -117.24 107.84 1.1085 -IC C21 C22 C23 C24 1.5300 112.40 179.84 112.28 1.5340 -IC C24 C22 *C23 H3R 1.5340 112.28 -121.15 109.56 1.1144 -IC H3R C22 *C23 H3S 1.1144 109.56 -117.66 109.59 1.1144 -IC C22 C23 C24 C25 1.5451 112.28 -179.93 112.52 1.5348 -IC C25 C23 *C24 H4R 1.5348 112.52 -121.28 109.14 1.1133 -IC H4R C23 *C24 H4S 1.1133 109.14 -117.44 109.11 1.1133 -IC C23 C24 C25 C26 1.5340 112.52 179.89 112.69 1.5347 -IC C26 C24 *C25 H5R 1.5347 112.69 -121.36 109.01 1.1132 -IC H5R C24 *C25 H5S 1.1132 109.01 -117.25 109.07 1.1133 -IC C24 C25 C26 C27 1.5348 112.69 -179.62 112.61 1.5356 -IC C27 C25 *C26 H6R 1.5356 112.61 -121.31 109.08 1.1132 -IC H6R C25 *C26 H6S 1.1132 109.08 -117.38 109.05 1.1131 -IC C25 C26 C27 C28 1.5347 112.61 179.89 112.39 1.5398 -IC C28 C26 *C27 H7R 1.5398 112.39 -121.64 108.41 1.1137 -IC H7R C26 *C27 H7S 1.1137 108.41 -116.93 108.78 1.1140 -IC C26 C27 C28 C29 1.5356 112.39 -177.47 111.53 1.5098 -IC C29 C27 *C28 H8R 1.5098 111.53 -123.70 107.68 1.1128 -IC H8R C27 *C28 H8S 1.1128 107.68 -115.21 108.48 1.1128 -IC C27 C28 C29 C210 1.5398 111.53 -118.23 126.87 1.3467 -IC C210 C28 *C29 H91 1.3467 126.87 178.64 114.46 1.1012 -IC C28 C29 C210 C211 1.5098 126.87 -1.03 126.59 1.5093 -IC C211 C29 *C210 H101 1.5093 126.59 179.83 118.67 1.1011 -IC C29 C210 C211 C212 1.3467 126.59 93.85 111.91 1.5393 -IC C212 C210 *C211 H11R 1.5393 111.91 -121.29 111.52 1.1130 -IC H11R C210 *C211 H11S 1.1130 111.52 -117.67 110.00 1.1125 -IC C210 C211 C212 C213 1.5093 111.91 -179.44 112.42 1.5355 -IC C213 C211 *C212 H12R 1.5355 112.42 -121.31 109.78 1.1133 -IC H12R C211 *C212 H12S 1.1133 109.78 -117.99 109.39 1.1145 -IC C211 C212 C213 C214 1.5393 112.42 -179.85 112.61 1.5347 -IC C214 C212 *C213 H13R 1.5347 112.61 -121.24 109.06 1.1133 -IC H13R C212 *C213 H13S 1.1133 109.06 -117.42 109.11 1.1129 -IC C212 C213 C214 C215 1.5355 112.61 179.58 112.66 1.5348 -IC C215 C213 *C214 H14R 1.5348 112.66 -121.34 109.11 1.1131 -IC H14R C213 *C214 H14S 1.1131 109.11 -117.35 109.06 1.1134 -IC C213 C214 C215 C216 1.5347 112.66 -179.86 112.61 1.5349 -IC C216 C214 *C215 H15R 1.5349 112.61 -121.26 109.07 1.1133 -IC H15R C214 *C215 H15S 1.1133 109.07 -117.41 109.12 1.1130 -IC C214 C215 C216 C217 1.5348 112.61 179.90 112.71 1.5340 -IC C217 C215 *C216 H16R 1.5340 112.71 -121.38 109.14 1.1131 -IC H16R C215 *C216 H16S 1.1131 109.14 -117.33 109.09 1.1134 -IC C215 C216 C217 C218 1.5349 112.71 180.00 113.31 1.5310 -IC C218 C216 *C217 H17R 1.5310 113.31 -121.61 108.71 1.1142 -IC H17R C216 *C217 H17S 1.1142 108.71 -116.68 108.78 1.1140 -IC C216 C217 C218 H18R 1.5340 113.31 -59.87 110.43 1.1115 -IC H18R C217 *C218 H18S 1.1115 110.43 119.84 110.48 1.1112 -IC H18R C217 *C218 H18T 1.1115 110.43 -120.02 110.62 1.1112 -IC C31 C32 C33 C34 1.5299 112.58 -179.46 112.10 1.5339 -IC C34 C32 *C33 H3X 1.5339 112.10 -121.48 109.72 1.1140 -IC H3X C32 *C33 H3Y 1.1140 109.72 -117.58 109.31 1.1149 -IC C32 C33 C34 C35 1.5448 112.10 179.21 112.66 1.5346 -IC C35 C33 *C34 H4X 1.5346 112.66 -121.16 108.94 1.1134 -IC H4X C33 *C34 H4Y 1.1134 108.94 -117.41 109.10 1.1130 -IC C33 C34 C35 C36 1.5339 112.66 -179.91 112.56 1.5346 -IC C36 C34 *C35 H5X 1.5346 112.56 -121.46 109.07 1.1132 -IC H5X C34 *C35 H5Y 1.1132 109.07 -117.21 108.96 1.1134 -IC C34 C35 C36 C37 1.5346 112.56 179.56 112.70 1.5346 -IC C37 C35 *C36 H6X 1.5346 112.70 -121.29 108.98 1.1132 -IC H6X C35 *C36 H6Y 1.1132 108.98 -117.32 109.02 1.1131 -IC C35 C36 C37 C38 1.5346 112.70 179.89 112.56 1.5347 -IC C38 C36 *C37 H7X 1.5347 112.56 -121.38 109.07 1.1132 -IC H7X C36 *C37 H7Y 1.1132 109.07 -117.30 109.01 1.1133 -IC C36 C37 C38 C39 1.5346 112.56 179.63 112.69 1.5346 -IC C39 C37 *C38 H8X 1.5346 112.69 -121.30 109.02 1.1132 -IC H8X C37 *C38 H8Y 1.1132 109.02 -117.33 109.03 1.1132 -IC C37 C38 C39 C310 1.5347 112.69 179.94 112.58 1.5346 -IC C310 C38 *C39 H9X 1.5346 112.58 -121.36 109.09 1.1132 -IC H9X C38 *C39 H9Y 1.1132 109.09 -117.34 109.04 1.1132 -IC C38 C39 C310 C311 1.5346 112.58 179.62 112.67 1.5346 -IC C311 C39 *C310 H10X 1.5346 112.67 -121.29 109.04 1.1132 -IC H10X C39 *C310 H10Y 1.1132 109.04 -117.34 109.06 1.1132 -IC C39 C310 C311 C312 1.5346 112.67 -179.93 112.59 1.5346 -IC C312 C310 *C311 H11X 1.5346 112.59 -121.36 109.10 1.1132 -IC H11X C310 *C311 H11Y 1.1132 109.10 -117.36 109.05 1.1132 -IC C310 C311 C312 C313 1.5346 112.59 179.64 112.65 1.5346 -IC C313 C311 *C312 H12X 1.5346 112.65 -121.28 109.06 1.1132 -IC H12X C311 *C312 H12Y 1.1132 109.06 -117.36 109.08 1.1132 -IC C311 C312 C313 C314 1.5346 112.65 -179.95 112.60 1.5348 -IC C314 C312 *C313 H13X 1.5348 112.60 -121.34 109.09 1.1132 -IC H13X C312 *C313 H13Y 1.1132 109.09 -117.37 109.06 1.1132 -IC C312 C313 C314 C315 1.5346 112.60 179.75 112.70 1.5339 -IC C315 C313 *C314 H14X 1.5339 112.70 -121.31 109.09 1.1132 -IC H14X C313 *C314 H14Y 1.1132 109.09 -117.35 109.10 1.1132 -IC C313 C314 C315 C316 1.5348 112.70 179.98 113.30 1.5309 -IC C316 C314 *C315 H15X 1.5309 113.30 -121.68 108.75 1.1141 -IC H15X C314 *C315 H15Y 1.1141 108.75 -116.64 108.73 1.1141 -IC C314 C315 C316 H16X 1.5339 113.30 -59.99 110.44 1.1113 -IC H16X C315 *C316 H16Y 1.1113 110.44 119.85 110.44 1.1113 -IC H16X C315 *C316 H16Z 1.1113 110.44 -120.07 110.60 1.1112 - -RESI SAPC 0.00 ! 3-stearoyl-2-arachidonyl-D-glycero-1-phosphatidylcholine -! -! Stearoyl - CH2 -! | -! Arachidonyl - CH -! | (-) (+) -! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 -! Polar Head and glycerol backbone -! -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C12 CTL2 -0.10 ! H15A-C15-H15C -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! H13B | H14A -ATOM C13 CTL5 -0.35 ! | | | -ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) -ATOM H13B HL 0.25 ! | | | -ATOM H13C HL 0.25 ! H13C | H14C -ATOM C14 CTL5 -0.35 ! | -ATOM H14A HL 0.25 ! | -ATOM H14B HL 0.25 ! | alpha6 -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! H12A--C12---H12B -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CEL1 -0.15 ! | | -ATOM H5R HEL1 0.15 ! H5R ---C25 | -GROUP ! |! (CIS) | -ATOM C26 CEL1 -0.15 ! |! | -ATOM H6R HEL1 0.15 ! H6R ---C26 | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CEL1 -0.15 ! | | -ATOM H8R HEL1 0.15 ! H8R ---C28 | -GROUP ! |! (CIS) | -ATOM C29 CEL1 -0.15 ! |! | -ATOM H9R HEL1 0.15 ! H9R ---C29 | -GROUP ! | | -ATOM C210 CTL2 -0.18 ! | | -ATOM H10R HAL2 0.09 ! H10R---C210--H10S | -ATOM H10S HAL2 0.09 ! | | -GROUP ! | | -ATOM C211 CEL1 -0.15 ! | | -ATOM H11R HEL1 0.15 ! H11R---C211 | -GROUP ! |! (CIS) | -ATOM C212 CEL1 -0.15 ! |! | -ATOM H12R HEL1 0.15 ! H12R---C212 | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CEL1 -0.15 ! | | -ATOM H14R HEL1 0.15 ! H14R---C214 | -GROUP ! |! (CIS) | -ATOM C215 CEL1 -0.15 ! |! | -ATOM H15R HEL1 0.15 ! H15R---C215 | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL2 -0.27 ! | | -ATOM H18R HAL2 0.09 ! H18R---C218--H18S | -ATOM H18S HAL2 0.09 ! | | -GROUP ! | | -ATOM C219 CTL2 -0.18 ! | | -ATOM H19R HAL2 0.09 ! H19R---C219--H19S | -ATOM H19S HAL2 0.09 ! | | -GROUP ! | | -ATOM C220 CTL3 -0.18 ! | | -ATOM H20R HAL3 0.09 ! H20R---C220--H20S | -ATOM H20S HAL3 0.09 ! | | -ATOM H20T HAL3 0.09 ! H20T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R -DOUBLE C25 C26 -BOND C26 H6R C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R -DOUBLE C28 C29 -BOND C29 H9R C29 C210 -BOND C210 H10R C210 H10S C210 C211 -BOND C211 H11R -DOUBLE C211 C212 -BOND C212 H12R C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R -DOUBLE C214 C215 -BOND C215 H15R C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 C219 -BOND C219 H19R C219 H19S C219 C220 -BOND C220 H20R C220 H20S C220 H20T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z -IMPR C21 O21 C22 O22 C31 O31 C32 O32 -!IC table from IC generate, geometry is guessed -IC C13 N C12 C11 1.4894 108.75 169.53 117.05 1.5301 -IC C13 C12 *N C14 1.4894 108.75 116.38 106.66 1.5005 -IC C13 C12 *N C15 1.4894 108.75 -122.91 111.69 1.4923 -IC C11 N *C12 H12A 1.5301 117.05 -126.36 111.92 1.0785 -IC H12A N *C12 H12B 1.0785 111.92 -115.08 107.27 1.0941 -IC C14 N C13 H13A 1.5005 108.12 58.37 111.66 1.0796 -IC H13A N *C13 H13B 1.0796 111.66 122.61 111.57 1.0840 -IC H13A N *C13 H13C 1.0796 111.66 -119.50 108.70 1.0918 -IC C13 N C14 H14A 1.4894 108.12 166.58 110.73 1.0972 -IC H14A N *C14 H14B 1.0972 110.73 123.94 113.75 1.0745 -IC H14A N *C14 H14C 1.0972 110.73 -112.48 110.16 1.0903 -IC C13 N C15 H15A 1.4894 111.05 59.17 110.92 1.0811 -IC H15A N *C15 H15B 1.0811 110.92 119.25 109.28 1.0863 -IC H15A N *C15 H15C 1.0811 110.92 -121.78 110.77 1.0814 -IC N C12 C11 O12 1.5138 117.05 141.06 105.81 1.4195 -IC O12 C12 *C11 H11A 1.4195 105.81 -123.27 113.13 1.1166 -IC H11A C12 *C11 H11B 1.1166 113.13 -119.01 109.98 1.1100 -IC C12 C11 O12 P 1.5301 105.81 -96.66 119.22 1.5958 -IC C11 O12 P O11 1.4195 119.22 146.34 101.18 1.5867 -IC O11 O12 *P O13 1.5867 101.18 -114.47 107.73 1.4832 -IC O11 O12 *P O14 1.5867 101.18 116.82 109.30 1.4741 -IC O12 P O11 C1 1.5958 101.18 -87.51 122.31 1.4271 -IC P O11 C1 C2 1.5867 122.31 99.45 111.45 1.5517 -IC C2 O11 *C1 HA 1.5517 111.45 117.99 107.86 1.1119 -IC HA O11 *C1 HB 1.1119 107.86 116.85 112.59 1.1137 -IC O11 C1 C2 O21 1.4271 111.45 -175.58 109.40 1.4420 -IC O21 C1 *C2 C3 1.4420 109.40 -121.10 110.56 1.5561 -IC C3 C1 *C2 HS 1.5561 110.56 -116.88 109.10 1.1148 -IC C1 C2 O21 C21 1.5517 109.40 75.31 115.18 1.3240 -IC C2 O21 C21 C22 1.4420 115.18 -167.64 109.38 1.5349 -IC C22 O21 *C21 O22 1.5349 109.38 177.97 125.87 1.2208 -IC O21 C21 C22 C23 1.3240 109.38 -106.88 114.46 1.5510 -IC C23 C21 *C22 H2R 1.5510 114.46 120.85 107.59 1.1114 -IC H2R C21 *C22 H2S 1.1114 107.59 115.88 108.08 1.1076 -IC C1 C2 C3 O31 1.5517 110.56 -174.46 111.33 1.4462 -IC O31 C2 *C3 HX 1.4462 111.33 -122.32 107.11 1.1154 -IC HX C2 *C3 HY 1.1154 107.11 -116.45 107.97 1.1151 -IC C2 C3 O31 C31 1.5561 111.33 -170.38 113.09 1.3331 -IC C3 O31 C31 C32 1.4462 113.09 -178.75 108.33 1.5405 -IC C32 O31 *C31 O32 1.5405 108.33 -179.57 125.60 1.2151 -IC O31 C31 C32 C33 1.3331 108.33 -179.15 116.85 1.6060 -IC C33 C31 *C32 H2X 1.6060 116.85 -121.70 105.08 1.1113 -IC H2X C31 *C32 H2Y 1.1113 105.08 -115.26 107.43 1.1071 -IC C21 C22 C23 C24 1.5329 113.78 180.00 112.27 1.5435 -IC C24 C22 *C23 H3R 1.5435 112.27 -122.24 109.63 1.1133 -IC C24 C22 *C23 H3S 1.5435 112.27 120.06 108.89 1.1154 -IC C22 C23 C24 C25 1.5483 112.27 180.00 115.67 1.5107 -IC C25 C23 *C24 H4R 1.5107 115.67 -121.06 107.11 1.1144 -IC C25 C23 *C24 H4S 1.5107 115.67 124.06 108.43 1.1128 -IC C23 C24 C25 C26 1.5435 115.67 180.00 125.97 1.3453 -IC C26 C24 *C25 H5R 1.3453 125.97 -176.85 115.39 1.1011 -IC C24 C25 C26 C27 1.5107 125.97 0.00 125.28 1.5097 !cis db -IC C27 C25 *C26 H6R 1.5097 125.28 178.19 119.65 1.1004 -IC C25 C26 C27 C28 1.3453 125.28 180.00 121.35 1.5192 -IC C28 C26 *C27 H7R 1.5192 121.35 -124.15 108.68 1.1135 -IC C28 C26 *C27 H7S 1.5192 121.35 123.34 106.97 1.1121 -IC C26 C27 C28 C29 1.5097 121.35 180.00 132.80 1.3549 -IC C29 C27 *C28 H8R 1.3549 132.80 -178.43 111.35 1.1010 -IC C27 C28 C29 C210 1.5192 132.80 0.00 130.38 1.5115 !cis db -IC C210 C28 *C29 H9R 1.5115 130.38 178.53 117.07 1.1014 -IC C28 C29 C210 C211 1.3549 130.38 180.00 111.80 1.5083 -IC C211 C29 *C210 H10R 1.5192 121.35 -124.15 108.68 1.1135 -IC C211 C29 *C210 H10S 1.5192 121.35 123.34 106.97 1.1128 -IC C29 C210 C211 C212 1.5115 111.80 180.00 124.32 1.3436 -IC C212 C210 *C211 H11R 1.3453 125.97 -176.85 115.39 1.1011 -IC C210 C211 C212 C213 1.5083 124.32 0.00 125.45 1.5067 !cis db -IC C213 C211 *C212 H12R 1.5097 125.28 178.19 119.65 1.1004 -IC C211 C212 C213 C214 1.3436 125.45 180.00 111.57 1.5090 -IC C214 C212 *C213 H13R 1.5192 121.35 -124.15 108.68 1.1135 -IC C214 C212 *C213 H13S 1.5192 121.35 123.34 106.97 1.1128 -IC C212 C213 C214 C215 1.5067 111.57 180.00 126.10 1.3471 -IC C215 C213 *C214 H14R 1.3453 125.97 -176.85 115.39 1.1011 -IC C213 C214 C215 C216 1.5090 126.10 0.00 125.86 1.5091 !cis db -IC C216 C214 *C215 H15R 1.5097 125.28 178.19 119.65 1.1004 -IC C214 C215 C216 C217 1.3471 125.86 180.00 113.25 1.5428 -IC C217 C215 *C216 H16R 1.5192 121.35 -124.15 108.68 1.1135 -IC C217 C215 *C216 H16S 1.5192 121.35 123.34 106.97 1.1128 -IC C215 C216 C217 C218 1.5091 113.25 180.00 115.19 1.5395 -IC C218 C216 *C217 H17R 1.5192 121.35 -124.15 108.68 1.1135 -IC C218 C216 *C217 H17S 1.5192 121.35 123.34 106.97 1.1128 -IC C216 C217 C218 C219 1.5428 115.19 180.00 113.95 1.5345 -IC C219 C217 *C218 H18R 1.5192 121.35 -124.15 108.68 1.1135 -IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 -IC C217 C218 C219 C220 1.5395 113.95 180.00 112.95 1.5309 -IC C220 C218 *C219 H19R 1.5192 121.35 -124.15 108.68 1.1135 -IC C220 C218 *C219 H19S 1.5192 121.35 123.34 106.97 1.1128 -IC C218 C219 C220 H20T 1.5345 112.95 180.00 110.39 1.1115 -IC H20T C219 *C220 H20R 1.5192 121.35 -124.15 108.68 1.1135 -IC H20T C219 *C220 H20S 1.5192 121.35 123.34 106.97 1.1128 -IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 -IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 -IC C34 C32 *C33 H3Y 1.5192 121.35 123.34 106.97 1.1128 -IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 -IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 -IC C35 C33 *C34 H4Y 1.5192 121.35 123.34 106.97 1.1128 -IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 -IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 -IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 -IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 -IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 -IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 -IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 -IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 -IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 -IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 -IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 -IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 -IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 -IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 -IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 -IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 -IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 -IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 -IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 -IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 -IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 -IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 -IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 -IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 -IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 -IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 -IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 -IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 -IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 -IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 -IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 -IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 -IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 -IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 -IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 -IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 -IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 -IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 -IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 -IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 -IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 -IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 - -RESI SDPC 0.00 ! 3-stearoyl-2-docosahexaenoyl-D-glycero-1-phosphatidylcholine -! -! Stearoyl - CH2 -! | -! Docosahexaenoyl - CH -! | (-) (+) -! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 -! -! Polar Head and glycerol backbone -! -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C12 CTL2 -0.10 ! H15A-C15-H15C -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! H13B | H14A -ATOM C13 CTL5 -0.35 ! | | | -ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) -ATOM H13B HL 0.25 ! | | | -ATOM H13C HL 0.25 ! H13C | H14C -ATOM C14 CTL5 -0.35 ! | -ATOM H14A HL 0.25 ! | -ATOM H14B HL 0.25 ! | alpha6 -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! H12A--C12---H12B -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CEL1 -0.15 ! | | -ATOM H4R HEL1 0.15 ! H4R ---C24 | -GROUP ! |! (CIS) | -ATOM C25 CEL1 -0.15 ! |! | -ATOM H5R HEL1 0.15 ! H4R ---C25 | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CEL1 -0.15 ! | | -ATOM H7R HEL1 0.15 ! H7R ---C27 | -GROUP ! |! (CIS) | -ATOM C28 CEL1 -0.15 ! |! | -ATOM H8R HEL1 0.15 ! H8R ---C28 | -GROUP ! | | -ATOM C29 CTL2 -0.18 ! | | -ATOM H9R HAL2 0.09 ! H9R----C29---H9S | -ATOM H9S HAL2 0.09 ! | | -GROUP ! | | -ATOM C210 CEL1 -0.15 ! | | -ATOM H10R HEL1 0.15 ! H10R---C210 | -GROUP ! |! (CIS) | -ATOM C211 CEL1 -0.15 ! |! | -ATOM H11R HEL1 0.15 ! H11R---C211 | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CEL1 -0.15 ! | | -ATOM H13R HEL1 0.15 ! H13R---C213 | -GROUP ! |! (CIS) | -ATOM C214 CEL1 -0.15 ! |! | -ATOM H14R HEL1 0.15 ! H14R---C214 | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CEL1 -0.15 ! | | -ATOM H16R HEL1 0.15 ! H16R---C216 | -GROUP ! |! (CIS) | -ATOM C217 CEL1 -0.15 ! |! | -ATOM H17R HEL1 0.15 ! H17R---C217 | -GROUP ! | | -ATOM C218 CTL2 -0.18 ! | | -ATOM H18R HAL2 0.09 ! H18R---C218--H18S | -ATOM H18S HAL2 0.09 ! | | -GROUP ! | | -ATOM C219 CEL1 -0.15 ! | | -ATOM H19R HEL1 0.15 ! H19R---C219 | -GROUP ! |! (CIS) | -ATOM C220 CEL1 -0.15 ! |! | -ATOM H20R HEL1 0.15 ! H20R---C220 | -GROUP ! | | -ATOM C221 CTL2 -0.18 ! | | -ATOM H21R HAL2 0.09 ! H21R---C221--H21S | -ATOM H21S HAL2 0.09 ! | | -GROUP ! | | -ATOM C222 CTL3 -0.27 ! | | -ATOM H22R HAL3 0.09 ! H22R---C222--H22S | -ATOM H22S HAL3 0.09 ! | | -ATOM H22T HAL3 0.09 ! H22T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R -DOUBLE C24 C25 -BOND C25 H5R C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R -DOUBLE C27 C28 -BOND C28 H8R C28 C29 -BOND C29 H9R C29 H9S C29 C210 -BOND C210 H10R -DOUBLE C210 C211 -BOND C211 H11R C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R -DOUBLE C213 C214 -BOND C214 H14R C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R -DOUBLE C216 C217 -BOND C217 H17R C217 C218 -BOND C218 H18R C218 H18S C218 C219 -BOND C219 H19R -DOUBLE C219 C220 -BOND C220 H20R C220 C221 -BOND C221 H21R C221 H21S C221 C222 -BOND C222 H22R C222 H22S C222 H22T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z -IMPR C21 O21 C22 O22 C31 O31 C32 O32 -!IC table from IC generate, geometry is guessed -IC C13 N C12 C11 1.5025 109.38 -75.54 119.27 1.5529 -IC C13 C12 *N C14 1.5025 109.38 118.57 109.88 1.5014 -IC C13 C12 *N C15 1.5025 109.38 -120.06 111.03 1.4969 -IC C11 N *C12 H12A 1.5529 119.27 -122.46 108.90 1.0813 -IC C11 N *C12 H12B 1.5529 119.27 122.46 108.90 1.0813 -IC C14 N C13 H13A 1.5014 108.14 54.63 112.42 1.0793 -IC H13A N *C13 H13B 1.0793 112.42 124.95 112.66 1.0787 -IC H13A N *C13 H13C 1.0793 112.42 -117.33 109.87 1.0973 -IC C13 N C14 H14A 1.5025 108.14 179.71 112.53 1.0782 -IC H14A N *C14 H14B 1.0782 112.53 -117.73 109.58 1.0984 -IC H14A N *C14 H14C 1.0782 112.53 124.81 112.18 1.0792 -IC C13 N C15 H15A 1.5025 108.78 58.26 110.07 1.0842 -IC H15A N *C15 H15B 1.0842 110.07 119.38 111.02 1.0824 -IC H15A N *C15 H15C 1.0842 110.07 -119.39 110.90 1.0828 -IC N C12 C11 O12 1.5261 119.27 61.50 111.44 1.4207 -IC O12 C12 *C11 H11A 1.4207 111.44 -127.11 110.31 1.1153 -IC O12 C12 *C11 H11B 1.5529 119.27 122.46 108.90 1.0813 -IC C12 C11 O12 P 1.5529 111.44 -110.28 123.53 1.5856 -IC C11 O12 P O11 1.4207 123.53 -117.07 102.54 1.5781 -IC O11 O12 *P O13 1.5781 102.54 -116.75 105.99 1.4757 -IC O11 O12 *P O14 1.5781 102.54 117.14 108.09 1.4794 -IC O12 P O11 C1 1.5856 102.54 47.49 122.31 1.4299 -IC P O11 C1 C2 1.5781 122.31 -121.63 111.37 1.5551 -IC C2 O11 *C1 HA 1.5551 111.37 -121.22 112.98 1.1162 -IC C2 O11 *C1 HB 1.5529 119.27 122.46 108.90 1.0813 -IC O11 C1 C2 O21 1.4299 111.37 167.62 109.06 1.4416 -IC O21 C1 *C2 C3 1.4416 109.06 -120.10 112.09 1.5542 -IC C3 C1 *C2 HS 1.5542 112.09 -117.49 108.37 1.1164 -IC C1 C2 O21 C21 1.5551 109.06 75.28 114.44 1.3230 -IC C2 O21 C21 C22 1.4416 114.44 -169.77 110.64 1.5347 -IC C22 O21 *C21 O22 1.5347 110.64 178.85 126.03 1.2164 -IC O21 C21 C22 C23 1.3230 110.64 8.34 115.21 1.5530 -IC C23 C21 *C22 H2R 1.5530 115.21 -122.63 106.55 1.1097 -IC C23 C21 *C22 H2S 1.5529 119.27 122.46 108.90 1.0813 -IC C1 C2 C3 O31 1.5551 112.09 -164.18 111.18 1.4463 -IC O31 C2 *C3 HX 1.4463 111.18 -123.28 107.24 1.1146 -IC O31 C2 *C3 HY 1.5529 119.27 122.46 108.90 1.0813 -IC C2 C3 O31 C31 1.5542 111.18 -171.35 113.07 1.3278 -IC C3 O31 C31 C32 1.4463 113.07 -168.42 109.99 1.5299 -IC C32 O31 *C31 O32 1.5299 109.99 176.32 125.54 1.2191 -IC O31 C31 C32 C33 1.3278 109.99 -122.12 112.51 1.5448 -IC C33 C31 *C32 H2X 1.5448 112.51 -119.13 105.91 1.1108 -IC C33 C31 *C32 H2Y 1.5192 121.35 123.34 106.97 1.1128 -IC C21 C22 C23 C24 1.5347 115.21 180.00 110.44 1.5096 -IC C24 C22 *C23 H3R 1.5396 113.52 -123.43 110.53 1.1101 -IC C24 C22 *C23 H3S 1.5192 121.35 123.34 106.97 1.1128 -IC C22 C23 C24 C25 1.5530 110.44 180.00 127.08 1.3487 -IC C25 C23 *C24 H4R 1.3487 127.08 180.00 114.44 1.1010 -IC C23 C24 C25 C26 1.5096 127.08 0.00 127.17 1.5116 !cis db -IC C26 C24 *C25 H5R 1.5116 127.17 179.68 118.27 1.1015 -IC C24 C25 C26 C27 1.3487 127.17 180.00 111.97 1.5099 -IC C27 C25 *C26 H6R 1.5396 113.52 -123.43 110.53 1.1101 -IC C27 C25 *C26 H6S 1.5192 121.35 123.34 106.97 1.1128 -IC C25 C26 C27 C28 1.5116 111.97 180.00 126.68 1.3492 -IC C28 C26 *C27 H7R 1.3492 126.68 178.47 114.82 1.1014 -IC C26 C27 C28 C29 1.5099 126.68 0.00 126.94 1.5099 !cis db -IC C29 C27 *C28 H8R 1.5099 126.94 -177.42 118.69 1.1018 -IC C27 C28 C29 C210 1.3492 126.94 180.00 111.95 1.5084 -IC C210 C28 *C29 H9R 1.5396 113.52 -123.43 110.53 1.1101 -IC C210 C28 *C29 H9S 1.5192 121.35 123.34 106.97 1.1128 -IC C28 C29 C210 C211 1.5099 111.95 180.00 126.47 1.3485 -IC C211 C29 *C210 H10R 1.3453 125.97 -176.85 115.39 1.1011 -IC C29 C210 C211 C212 1.5084 126.47 0.00 127.07 1.5122 !cis db -IC C212 C210 *C211 H11R 1.5097 125.28 178.19 119.65 1.1004 -IC C210 C211 C212 C213 1.3485 127.07 180.00 112.04 1.5115 -IC C213 C211 *C212 H12R 1.5396 113.52 -123.43 110.53 1.1101 -IC C213 C211 *C212 H12S 1.5192 121.35 123.34 106.97 1.1128 -IC C211 C212 C213 C214 1.5122 112.04 180.00 126.62 1.3479 -IC C214 C212 *C213 H13R 1.3453 125.97 -176.85 115.39 1.1011 -IC C212 C213 C214 C215 1.5115 126.62 0.00 127.02 1.5107 !cis db -IC C215 C213 *C214 H14R 1.5097 125.28 178.19 119.65 1.1004 -IC C213 C214 C215 C216 1.3479 127.02 180.00 112.92 1.5093 -IC C216 C214 *C215 H15R 1.5396 113.52 -123.43 110.53 1.1101 -IC C216 C214 *C215 H15S 1.5192 121.35 123.34 106.97 1.1128 -IC C214 C215 C216 C217 1.5107 112.92 180.00 124.28 1.3467 -IC C217 C215 *C216 H16R 1.3453 125.97 -176.85 115.39 1.1011 -IC C215 C216 C217 C218 1.5093 124.28 0.00 126.43 1.5125 !cis db -IC C218 C216 *C217 H17R 1.5097 125.28 178.19 119.65 1.1004 -IC C216 C217 C218 C219 1.3467 126.43 180.00 116.29 1.5121 -IC C219 C217 *C218 H18R 1.5396 113.52 -123.43 110.53 1.1101 -IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 -IC C217 C218 C219 C220 1.5125 116.29 180.00 124.57 1.3458 -IC C220 C218 *C219 H19R 1.3453 125.97 -176.85 115.39 1.1011 -IC C218 C219 C220 C221 1.5121 124.57 0.00 126.91 1.5106 !cis db -IC C221 C219 *C220 H20R 1.5097 125.28 178.19 119.65 1.1004 -IC C219 C220 C221 C222 1.3458 126.91 0.74 115.89 1.5382 -IC C222 C220 *C221 H21R 1.5396 113.52 -123.43 110.53 1.1101 -IC C222 C220 *C221 H21S 1.5192 121.35 123.34 106.97 1.1128 -IC C220 C221 C222 H22R 1.5106 115.89 -60.86 110.71 1.1115 -IC H22R C221 *C222 H22S 1.5396 113.52 -123.43 110.53 1.1101 -IC H22R C221 *C222 H22T 1.5192 121.35 123.34 106.97 1.1128 -IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 -IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 -IC C34 C32 *C33 H3Y 1.5192 121.35 123.34 106.97 1.1128 -IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 -IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 -IC C35 C33 *C34 H4Y 1.5192 121.35 123.34 106.97 1.1128 -IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 -IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 -IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 -IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 -IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 -IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 -IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 -IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 -IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 -IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 -IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 -IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 -IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 -IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 -IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 -IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 -IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 -IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 -IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 -IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 -IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 -IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 -IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 -IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 -IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 -IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 -IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 -IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 -IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 -IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 -IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 -IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 -IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 -IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 -IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 -IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 -IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 -IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 -IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 -IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 -IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 -IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 - -RESI SOPC 0.00 ! 3-stearoyl-2-oleoyl-D-glycero-1-phosphatidylcholine -! -! Stearoyl - CH2 -! | -! Oleoyl - CH -! | (-) (+) -! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 -! -! Polar Head and glycerol backbone -! -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C12 CTL2 -0.10 ! H15A-C15-H15C -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! H13B | H14A -ATOM C13 CTL5 -0.35 ! | | | -ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) -ATOM H13B HL 0.25 ! | | | -ATOM H13C HL 0.25 ! H13C | H14C -ATOM C14 CTL5 -0.35 ! | -ATOM H14A HL 0.25 ! | -ATOM H14B HL 0.25 ! | alpha6 -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! H12A--C12---H12B -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | | -ATOM H3R HAL2 0.09 ! H3R ---C23---H3S | -ATOM H3S HAL2 0.09 ! | | -GROUP ! | | -ATOM C24 CTL2 -0.18 ! | | -ATOM H4R HAL2 0.09 ! H4R ---C24---H4S | -ATOM H4S HAL2 0.09 ! | | -GROUP ! | | -ATOM C25 CTL2 -0.18 ! | | -ATOM H5R HAL2 0.09 ! H5R ---C25---H5S | -ATOM H5S HAL2 0.09 ! | | -GROUP ! | | -ATOM C26 CTL2 -0.18 ! | | -ATOM H6R HAL2 0.09 ! H6R ---C26---H6S | -ATOM H6S HAL2 0.09 ! | | -GROUP ! | | -ATOM C27 CTL2 -0.18 ! | | -ATOM H7R HAL2 0.09 ! H7R ---C27---H7S | -ATOM H7S HAL2 0.09 ! | | -GROUP ! | | -ATOM C28 CTL2 -0.18 ! | | -ATOM H8R HAL2 0.09 ! H8R ---C28---H8S | -ATOM H8S HAL2 0.09 ! | | -GROUP ! | | -ATOM C29 CEL1 -0.15 ! | | -ATOM H91 HEL1 0.15 ! H91 ---C29 | -GROUP ! || (CIS) | -ATOM C210 CEL1 -0.15 ! || | -ATOM H101 HEL1 0.15 ! H101---C210 | -GROUP ! | | -ATOM C211 CTL2 -0.18 ! | | -ATOM H11R HAL2 0.09 ! H11R---C211--H11S | -ATOM H11S HAL2 0.09 ! | | -GROUP ! | | -ATOM C212 CTL2 -0.18 ! | | -ATOM H12R HAL2 0.09 ! H12R---C212--H12S | -ATOM H12S HAL2 0.09 ! | | -GROUP ! | | -ATOM C213 CTL2 -0.18 ! | | -ATOM H13R HAL2 0.09 ! H13R---C213--H13S | -ATOM H13S HAL2 0.09 ! | | -GROUP ! | | -ATOM C214 CTL2 -0.18 ! | | -ATOM H14R HAL2 0.09 ! H14R---C214--H14S | -ATOM H14S HAL2 0.09 ! | | -GROUP ! | | -ATOM C215 CTL2 -0.18 ! | | -ATOM H15R HAL2 0.09 ! H15R---C215--H15S | -ATOM H15S HAL2 0.09 ! | | -GROUP ! | | -ATOM C216 CTL2 -0.18 ! | | -ATOM H16R HAL2 0.09 ! H16R---C216--H16S | -ATOM H16S HAL2 0.09 ! | | -GROUP ! | | -ATOM C217 CTL2 -0.18 ! | | -ATOM H17R HAL2 0.09 ! H17R---C217--H17S | -ATOM H17S HAL2 0.09 ! | | -GROUP ! | | -ATOM C218 CTL3 -0.27 ! | | -ATOM H18R HAL3 0.09 ! H18R---C218--H18S | -ATOM H18S HAL3 0.09 ! | | -ATOM H18T HAL3 0.09 ! H18T | -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CTL2 -0.18 ! | -ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y -ATOM H5Y HAL2 0.09 ! | -GROUP ! | -ATOM C36 CTL2 -0.18 ! | -ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y -ATOM H6Y HAL2 0.09 ! | -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CTL2 -0.18 ! | -ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y -ATOM H8Y HAL2 0.09 ! | -GROUP ! | -ATOM C39 CTL2 -0.18 ! | -ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y -ATOM H9Y HAL2 0.09 ! | -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! H10X---C310--H10Y -ATOM H10Y HAL2 0.09 ! | -GROUP ! | -ATOM C311 CTL2 -0.18 ! | -ATOM H11X HAL2 0.09 ! H11X---C311--H11Y -ATOM H11Y HAL2 0.09 ! | -GROUP ! | -ATOM C312 CTL2 -0.18 ! | -ATOM H12X HAL2 0.09 ! H12X---C312--H12Y -ATOM H12Y HAL2 0.09 ! | -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313--H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CTL2 -0.18 ! | -ATOM H14X HAL2 0.09 ! H14X---C314--H14Y -ATOM H14Y HAL2 0.09 ! | -GROUP ! | -ATOM C315 CTL2 -0.18 ! | -ATOM H15X HAL2 0.09 ! H15X---C315--H15Y -ATOM H15Y HAL2 0.09 ! | -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316--H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL3 -0.27 ! | -ATOM H18X HAL3 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL3 0.09 ! | -ATOM H18Z HAL3 0.09 ! H18Z - -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND O21 C21 -BOND C21 C22 -DOUBLE C21 O22 -BOND C22 H2R C22 H2S C22 C23 -BOND C23 H3R C23 H3S C23 C24 -BOND C24 H4R C24 H4S C24 C25 -BOND C25 H5R C25 H5S C25 C26 -BOND C26 H6R C26 H6S C26 C27 -BOND C27 H7R C27 H7S C27 C28 -BOND C28 H8R C28 H8S C28 C29 -BOND C29 H91 -DOUBLE C29 C210 -BOND C210 H101 C210 C211 -BOND C211 H11R C211 H11S C211 C212 -BOND C212 H12R C212 H12S C212 C213 -BOND C213 H13R C213 H13S C213 C214 -BOND C214 H14R C214 H14S C214 C215 -BOND C215 H15R C215 H15S C215 C216 -BOND C216 H16R C216 H16S C216 C217 -BOND C217 H17R C217 H17S C217 C218 -BOND C218 H18R C218 H18S C218 H18T -! Chain From C3 -BOND O31 C31 -BOND C31 C32 -DOUBLE C31 O32 -BOND C32 H2X C32 H2Y C32 C33 -BOND C33 H3X C33 H3Y C33 C34 -BOND C34 H4X C34 H4Y C34 C35 -BOND C35 H5X C35 H5Y C35 C36 -BOND C36 H6X C36 H6Y C36 C37 -BOND C37 H7X C37 H7Y C37 C38 -BOND C38 H8X C38 H8Y C38 C39 -BOND C39 H9X C39 H9Y C39 C310 -BOND C310 H10X C310 H10Y C310 C311 -BOND C311 H11X C311 H11Y C311 C312 -BOND C312 H12X C312 H12Y C312 C313 -BOND C313 H13X C313 H13Y C313 C314 -BOND C314 H14X C314 H14Y C314 C315 -BOND C315 H15X C315 H15Y C315 C316 -BOND C316 H16X C316 H16Y C316 C317 -BOND C317 H17X C317 H17Y C317 C318 -BOND C318 H18X C318 H18Y C318 H18Z -IMPR C21 O21 C22 O22 C31 O31 C32 O32 -!IC table from IC generate, geometry is guessed -IC C13 N C12 C11 1.5025 109.38 -75.54 119.27 1.5529 -IC C13 C12 *N C14 1.5025 109.38 118.57 109.88 1.5014 -IC C13 C12 *N C15 1.5025 109.38 -120.06 111.03 1.4969 -IC C11 N *C12 H12A 1.5529 119.27 -122.46 108.90 1.0813 -IC C11 N *C12 H12B 1.5529 119.27 122.46 108.90 1.0813 -IC C14 N C13 H13A 1.5014 108.14 54.63 112.42 1.0793 -IC H13A N *C13 H13B 1.0793 112.42 124.95 112.66 1.0787 -IC H13A N *C13 H13C 1.0793 112.42 -117.33 109.87 1.0973 -IC C13 N C14 H14A 1.5025 108.14 179.71 112.53 1.0782 -IC H14A N *C14 H14B 1.0782 112.53 -117.73 109.58 1.0984 -IC H14A N *C14 H14C 1.0782 112.53 124.81 112.18 1.0792 -IC C13 N C15 H15A 1.5025 108.78 58.26 110.07 1.0842 -IC H15A N *C15 H15B 1.0842 110.07 119.38 111.02 1.0824 -IC H15A N *C15 H15C 1.0842 110.07 -119.39 110.90 1.0828 -IC N C12 C11 O12 1.5261 119.27 61.50 111.44 1.4207 -IC O12 C12 *C11 H11A 1.4207 111.44 -127.11 110.31 1.1153 -IC O12 C12 *C11 H11B 1.5529 119.27 122.46 108.90 1.0813 -IC C12 C11 O12 P 1.5529 111.44 -110.28 123.53 1.5856 -IC C11 O12 P O11 1.4207 123.53 -117.07 102.54 1.5781 -IC O11 O12 *P O13 1.5781 102.54 -116.75 105.99 1.4757 -IC O11 O12 *P O14 1.5781 102.54 117.14 108.09 1.4794 -IC O12 P O11 C1 1.5856 102.54 47.49 122.31 1.4299 -IC P O11 C1 C2 1.5781 122.31 -121.63 111.37 1.5551 -IC C2 O11 *C1 HA 1.5551 111.37 -121.22 112.98 1.1162 -IC C2 O11 *C1 HB 1.5529 119.27 122.46 108.90 1.0813 -IC O11 C1 C2 O21 1.4299 111.37 167.62 109.06 1.4416 -IC O21 C1 *C2 C3 1.4416 109.06 -120.10 112.09 1.5542 -IC C3 C1 *C2 HS 1.5542 112.09 -117.49 108.37 1.1164 -IC C1 C2 O21 C21 1.5551 109.06 75.28 114.44 1.3230 -IC C2 O21 C21 C22 1.4416 114.44 -169.77 110.64 1.5347 -IC C22 O21 *C21 O22 1.5347 110.64 178.85 126.03 1.2164 -IC O21 C21 C22 C23 1.3230 110.64 8.34 115.21 1.5530 -IC C23 C21 *C22 H2R 1.5530 115.21 -122.63 106.55 1.1097 -IC C23 C21 *C22 H2S 1.5529 119.27 122.46 108.90 1.0813 -IC C1 C2 C3 O31 1.5551 112.09 -164.18 111.18 1.4463 -IC O31 C2 *C3 HX 1.4463 111.18 -123.28 107.24 1.1146 -IC O31 C2 *C3 HY 1.5529 119.27 122.46 108.90 1.0813 -IC C2 C3 O31 C31 1.5542 111.18 -171.35 113.07 1.3278 -IC C3 O31 C31 C32 1.4463 113.07 -168.42 109.99 1.5299 -IC C32 O31 *C31 O32 1.5299 109.99 176.32 125.54 1.2191 -IC O31 C31 C32 C33 1.3278 109.99 -122.12 112.51 1.5448 -IC C33 C31 *C32 H2X 1.5448 112.51 -119.13 105.91 1.1108 -IC C33 C31 *C32 H2Y 1.5192 121.35 123.34 106.97 1.1128 -IC C21 C22 C23 C24 1.5285 113.04 -70.28 113.21 1.5360 -IC C24 C22 *C23 H3R 1.5360 113.21 -119.83 108.42 1.1148 -IC C24 C22 *C23 H3S 1.5396 113.52 -123.43 110.53 1.1101 -IC C22 C23 C24 C25 1.5450 113.21 -172.34 113.68 1.5399 -IC C25 C23 *C24 H4R 1.5399 113.68 120.91 108.91 1.1136 -IC C25 C23 *C24 H4S 1.5396 113.52 -123.43 110.53 1.1101 -IC C23 C24 C25 C26 1.5360 113.68 -56.95 113.57 1.5353 -IC C26 C24 *C25 H5R 1.5353 113.57 121.41 108.70 1.1129 -IC C26 C24 *C25 H5S 1.5396 113.52 -123.43 110.53 1.1101 -IC C24 C25 C26 C27 1.5399 113.57 -173.39 113.79 1.5375 -IC C27 C25 *C26 H6R 1.5375 113.79 122.09 109.21 1.1127 -IC C27 C25 *C26 H6S 1.5396 113.52 -123.43 110.53 1.1101 -IC C25 C26 C27 C28 1.5353 113.79 177.45 113.35 1.5458 -IC C28 C26 *C27 H7R 1.5458 113.35 119.87 108.07 1.1139 -IC C28 C26 *C27 H7S 1.5396 113.52 -123.43 110.53 1.1101 -IC C26 C27 C28 C29 1.5375 113.35 67.78 114.46 1.5115 -IC C29 C27 *C28 H8R 1.5115 114.46 121.34 107.89 1.1131 -IC C29 C27 *C28 H8S 1.5396 113.52 -123.43 110.53 1.1101 -IC C27 C28 C29 C210 1.5458 114.46 180.00 126.91 1.3502 -IC C210 C28 *C29 H91 1.3502 126.91 -178.81 114.69 1.1010 -IC C28 C29 C210 C211 1.5115 126.91 0.00 126.69 1.5092 !cis db -IC C211 C29 *C210 H101 1.5099 126.94 -177.42 118.69 1.1018 -IC C29 C210 C211 C212 1.3502 126.69 180.00 111.86 1.5417 -IC C212 C210 *C211 H11R 1.5396 113.52 -123.43 110.53 1.1101 -IC C212 C210 *C211 H11S 1.5097 125.28 121.00 119.65 1.1004 -IC C210 C211 C212 C213 1.5092 111.86 180.00 113.99 1.5334 -IC C213 C211 *C212 H12R 1.5396 113.52 -123.43 110.53 1.1101 -IC C213 C211 *C212 H12S 1.5097 125.28 121.00 119.65 1.1004 -IC C211 C212 C213 C214 1.5417 113.99 180.00 111.46 1.5365 -IC C214 C212 *C213 H13R 1.5396 113.52 -123.43 110.53 1.1101 -IC C214 C212 *C213 H13S 1.5097 125.28 121.00 119.65 1.1004 -IC C212 C213 C214 C215 1.5334 111.46 180.00 114.22 1.5376 -IC C215 C213 *C214 H14R 1.5396 113.52 -123.43 110.53 1.1101 -IC C215 C213 *C214 H14S 1.5097 125.28 121.00 119.65 1.1004 -IC C213 C214 C215 C216 1.5365 114.22 180.00 114.97 1.5385 -IC C216 C214 *C215 H15R 1.5396 113.52 -123.43 110.53 1.1101 -IC C216 C214 *C215 H15S 1.5097 125.28 121.00 119.65 1.1004 -IC C214 C215 C216 C217 1.5376 114.97 180.00 113.95 1.5347 -IC C217 C215 *C216 H16R 1.5396 113.52 -123.43 110.53 1.1101 -IC C217 C215 *C216 H16S 1.5097 125.28 121.00 119.65 1.1004 -IC C215 C216 C217 C218 1.5385 113.95 180.00 113.05 1.5311 -IC C218 C216 *C217 H17R 1.5396 113.52 -123.43 110.53 1.1101 -IC C218 C216 *C217 H17S 1.5097 125.28 121.00 119.65 1.1004 -IC C216 C217 C218 H18R 1.5347 113.05 180.00 110.58 1.1110 -IC H18R C217 *C218 H18S 1.5396 113.52 -123.43 110.53 1.1101 -IC H18R C217 *C218 H18T 1.5097 125.28 121.00 119.65 1.1004 -IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951 -IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148 -IC C34 C32 *C33 H3Y 1.5192 121.35 121.00 106.97 1.1128 -IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410 -IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101 -IC C35 C33 *C34 H4Y 1.5192 121.35 121.00 106.97 1.1128 -IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396 -IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101 -IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128 -IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397 -IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101 -IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128 -IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386 -IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101 -IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128 -IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382 -IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101 -IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128 -IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392 -IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101 -IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128 -IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353 -IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101 -IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128 -IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347 -IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101 -IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128 -IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367 -IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101 -IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128 -IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377 -IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101 -IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128 -IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357 -IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101 -IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128 -IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374 -IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101 -IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128 -IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985 -IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101 -IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128 -IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745 -IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101 -IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128 -IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113 -IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101 -IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128 - -RESI DAPC 0.00 ! 2,3-diarachidonyl-D-glycero-1-phosphatidylcholine (20:4 20:4 PC) -! -! R1 - CH2 -! | -! R2 - CH -! | (-) (+) -! CH2 - PO4 - CH2 - CH2 - N-(CH3)3 -! -! Polar Head and glycerol backbone -! -GROUP ! H15B -ATOM N NTL -0.60 ! | -ATOM C12 CTL2 -0.10 ! H15A-C15-H15C -ATOM H12A HL 0.25 ! | -ATOM H12B HL 0.25 ! H13B | H14A -ATOM C13 CTL5 -0.35 ! | | | -ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+) -ATOM H13B HL 0.25 ! | | | -ATOM H13C HL 0.25 ! H13C | H14C -ATOM C14 CTL5 -0.35 ! | -ATOM H14A HL 0.25 ! | -ATOM H14B HL 0.25 ! | alpha6 -ATOM H14C HL 0.25 ! | -ATOM C15 CTL5 -0.35 ! | -ATOM H15A HL 0.25 ! H12A--C12---H12B -ATOM H15B HL 0.25 ! | -ATOM H15C HL 0.25 ! | -GROUP ! | alpha5 -ATOM C11 CTL2 -0.08 ! | -ATOM H11A HAL2 0.09 ! H11A--C11---H11B -ATOM H11B HAL2 0.09 ! | alpha4 -ATOM P PL 1.50 ! (-) O13 O12 -ATOM O13 O2L -0.78 ! \ / alpha3 -ATOM O14 O2L -0.78 ! P (+) -ATOM O12 OSLP -0.57 ! / \ alpha2 -ATOM O11 OSLP -0.57 ! (-) O14 O11 -ATOM C1 CTL2 -0.08 ! | alpha1 -ATOM HA HAL2 0.09 ! HA---C1---HB -ATOM HB HAL2 0.09 ! | theta1 -GROUP ! | -ATOM C2 CTL1 0.17 ! HS---C2-------------- -ATOM HS HAL1 0.09 ! | beta1 | -ATOM O21 OSL -0.49 ! O22 O21 theta3 -ATOM C21 CL 0.90 ! \\ / beta2 | -ATOM O22 OBL -0.63 ! C21 | -ATOM C22 CTL2 -0.22 ! | beta3 | -ATOM H2R HAL2 0.09 ! H2R---C22---H2S | -ATOM H2S HAL2 0.09 ! | | -GROUP ! | beta4 | -ATOM C3 CTL2 0.08 ! | | -ATOM HX HAL2 0.09 ! | HX---C3---HY -ATOM HY HAL2 0.09 ! | | gamma1 -ATOM O31 OSL -0.49 ! | O32 O31 -ATOM C31 CL 0.90 ! | \\ / gamma2 -ATOM O32 OBL -0.63 ! | C31 -ATOM C32 CTL2 -0.22 ! | | gamma3 -ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y -ATOM H2Y HAL2 0.09 ! | | -GROUP ! | | gamma4 -ATOM C23 CTL2 -0.18 ! | ! -ATOM H3R HAL2 0.09 ! H3R---C23---H3S ! -ATOM H3S HAL2 0.09 ! | ! -GROUP ! | ! -ATOM C24 CTL2 -0.18 ! | ! -ATOM H4R HAL2 0.09 ! H4R---C24---H4S ! -ATOM H4S HAL2 0.09 ! | ! -GROUP ! | ! -ATOM C25 CEL1 -0.15 ! | ! -ATOM H5R HEL1 0.15 ! H5R---C25 ! -GROUP ! || ! -ATOM C26 CEL1 -0.15 ! || ! -ATOM H6R HEL1 0.15 ! H6R---C26 ! -GROUP ! | ! -ATOM C27 CTL2 -0.18 ! | ! -ATOM H7R HAL2 0.09 ! H7R---C27--H7S ! -ATOM H7S HAL2 0.09 ! | ! -GROUP ! | ! -ATOM C28 CEL1 -0.15 ! | ! -ATOM H8R HEL1 0.15 ! H8R---C28 ! -GROUP ! || ! -ATOM C29 CEL1 -0.15 ! || ! -ATOM H9R HEL1 0.15 ! H9R---C29 ! -GROUP ! | ! -ATOM C210 CTL2 -0.18 ! | ! -ATOM H10R HAL2 0.09 ! | ! -ATOM H10S HAL2 0.09 ! H10R---C210--H10S ! -GROUP ! | ! -ATOM C211 CEL1 -0.15 ! | ! -ATOM H11R HEL1 0.15 ! H11R---C211 ! -GROUP ! || ! -ATOM C212 CEL1 -0.15 ! || ! -ATOM H12R HEL1 0.15 ! H12R---C212 ! -GROUP ! | ! -ATOM C213 CTL2 -0.18 ! | ! -ATOM H13R HAL2 0.09 ! H13R---C213---H13S ! -ATOM H13S HAL2 0.09 ! | ! -GROUP ! | ! -ATOM C214 CEL1 -0.15 ! | ! -ATOM H14R HEL1 0.15 ! H14R---C214 ! -GROUP ! || ! -ATOM C215 CEL1 -0.15 ! || ! -ATOM H15R HEL1 0.15 ! H15R---C215 ! -GROUP ! | ! -ATOM C216 CTL2 -0.18 ! | ! -ATOM H16R HAL2 0.09 ! H16R---C216--H16S ! -ATOM H16S HAL2 0.09 ! | ! -GROUP ! | ! -ATOM C217 CTL2 -0.18 ! | ! -ATOM H17R HAL2 0.09 ! H17R---C217--H17S ! -ATOM H17S HAL2 0.09 ! | ! -GROUP ! | ! -ATOM C218 CTL2 -0.18 ! | ! -ATOM H18R HAL2 0.09 ! H18R---C218--H18S ! -ATOM H18S HAL2 0.09 ! | ! -GROUP ! | ! -ATOM C219 CTL2 -0.18 ! | ! -ATOM H19R HAL2 0.09 ! H19R---C219--H19S ! -ATOM H19S HAL2 0.09 ! | ! -GROUP ! | ! -ATOM C220 CTL3 -0.27 ! | ! -ATOM H20R HAL3 0.09 ! H20R---C220--H20S ! -ATOM H20S HAL3 0.09 ! | ! -ATOM H20T HAL3 0.09 ! H20T ! -GROUP ! | -ATOM C33 CTL2 -0.18 ! | -ATOM H3X HAL2 0.09 ! H3X---C33---H3Y -ATOM H3Y HAL2 0.09 ! | -GROUP ! | -ATOM C34 CTL2 -0.18 ! | -ATOM H4X HAL2 0.09 ! H4X---C34---H4Y -ATOM H4Y HAL2 0.09 ! | -GROUP ! | -ATOM C35 CEL1 -0.15 ! | -ATOM H5X HEL1 0.15 ! H5X---C35 -GROUP ! || -ATOM C36 CEL1 -0.15 ! || -ATOM H6X HEL1 0.15 ! H6X---C36 -GROUP ! | -ATOM C37 CTL2 -0.18 ! | -ATOM H7X HAL2 0.09 ! H7X---C37---H7Y -ATOM H7Y HAL2 0.09 ! | -GROUP ! | -ATOM C38 CEL1 -0.15 ! | -ATOM H8X HEL1 0.15 ! H8X---C38 -GROUP ! || -ATOM C39 CEL1 -0.15 ! || -ATOM H9X HEL1 0.15 ! H9X---C39 -GROUP ! | -ATOM C310 CTL2 -0.18 ! | -ATOM H10X HAL2 0.09 ! | -ATOM H10Y HAL2 0.09 ! H10X---C310--H10Y -GROUP ! | -ATOM C311 CEL1 -0.15 ! | -ATOM H11X HEL1 0.15 ! H11X---C311 -GROUP ! || -ATOM C312 CEL1 -0.15 ! || -ATOM H12X HEL1 0.15 ! H12X---C312 -GROUP ! | -ATOM C313 CTL2 -0.18 ! | -ATOM H13X HAL2 0.09 ! H13X---C313---H13Y -ATOM H13Y HAL2 0.09 ! | -GROUP ! | -ATOM C314 CEL1 -0.15 ! | -ATOM H14X HEL1 0.15 ! H14X---C314 -GROUP ! || -ATOM C315 CEL1 -0.15 ! || -ATOM H15X HEL1 0.15 ! H15X---C315 -GROUP ! | -ATOM C316 CTL2 -0.18 ! | -ATOM H16X HAL2 0.09 ! H16X---C316---H16Y -ATOM H16Y HAL2 0.09 ! | -GROUP ! | -ATOM C317 CTL2 -0.18 ! | -ATOM H17X HAL2 0.09 ! H17X---C317--H17Y -ATOM H17Y HAL2 0.09 ! | -GROUP ! | -ATOM C318 CTL2 -0.18 ! | -ATOM H18X HAL2 0.09 ! H18X---C318--H18Y -ATOM H18Y HAL2 0.09 ! | -GROUP ! | -ATOM C319 CTL2 -0.18 ! | -ATOM H19X HAL2 0.09 ! H19X---C319--H19Y -ATOM H19Y HAL2 0.09 ! | -GROUP ! | -ATOM C320 CTL3 -0.27 ! | -ATOM H20X HAL3 0.09 ! H20X---C320--H20Y -ATOM H20Y HAL3 0.09 ! | -ATOM H20Z HAL3 0.09 ! H20Z -! Polar Head -BOND N C13 N C14 N C15 -BOND C13 H13A C13 H13B C13 H13C -BOND C14 H14A C14 H14B C14 H14C -BOND C15 H15A C15 H15B C15 H15C -BOND N C12 -BOND C12 H12A C12 H12B C12 C11 -BOND C11 H11A C11 H11B C11 O12 O11 C1 -BOND O12 P P O11 P O13 P O14 -! Glycerol Backbone -BOND C1 HA C1 HB C1 C2 -BOND C2 HS C2 C3 C2 O21 -BOND C3 HX C3 HY C3 O31 -! Chain from C2 -BOND C21 O21 C21 C22 -DOUBLE C21 O22 -BOND C22 C23 C22 H2R C22 H2S -BOND C23 C24 C23 H3R C23 H3S -BOND C24 C25 C24 H4R C24 H4S -DOUBLE C25 C26 -BOND C25 H5R -BOND C26 C27 C26 H6R -BOND C27 C28 C27 H7R C27 H7S -DOUBLE C28 C29 -BOND C28 H8R -BOND C29 C210 C29 H9R -BOND C210 C211 C210 H10R C210 H10S -DOUBLE C211 C212 -BOND C211 H11R -BOND C212 C213 C212 H12R -BOND C213 C214 C213 H13R C213 H13S -DOUBLE C214 C215 -BOND C214 H14R -BOND C215 C216 C215 H15R -BOND C216 C217 C216 H16R C216 H16S -BOND C217 C218 C217 H17R C217 H17S -BOND C218 C219 C218 H18R C218 H18S -BOND C219 C220 C219 H19R C219 H19S -BOND C220 H20T C220 H20R C220 H20S -! Chain From C3 -BOND C31 O31 C31 C32 -DOUBLE C31 O32 -BOND C32 C33 C32 H2X C32 H2Y -BOND C33 C34 C33 H3X C33 H3Y -BOND C34 C35 C34 H4X C34 H4Y -DOUBLE C35 C36 -BOND C35 H5X -BOND C36 C37 C36 H6X -BOND C37 C38 C37 H7X C37 H7Y -DOUBLE C38 C39 -BOND C38 H8X -BOND C39 C310 C39 H9X -BOND C310 C311 C310 H10X C310 H10Y -DOUBLE C311 C312 -BOND C311 H11X -BOND C312 C313 C312 H12X -BOND C313 C314 C313 H13X C313 H13Y -DOUBLE C314 C315 -BOND C314 H14X -BOND C315 C316 C315 H15X -BOND C316 C317 C316 H16X C316 H16Y -BOND C317 C318 C317 H17X C317 H17Y -BOND C318 C319 C318 H18X C318 H18Y -BOND C319 C320 C319 H19X C319 H19Y -BOND C320 H20Z C320 H20X C320 H20Y -IMPR C21 O21 C22 O22 C31 O31 C32 O32 -!IC table from IC generate, geometry is guessed -IC C13 N C12 C11 1.5005 109.34 -51.82 118.22 1.5547 -IC C13 C12 *N C14 1.5005 109.34 -118.51 109.64 1.4974 -IC C13 C12 *N C15 1.5005 109.34 119.15 110.24 1.4962 -IC C11 N *C12 H12A 1.5547 118.22 -125.67 110.33 1.0793 -IC H12A N *C12 H12B 1.0793 110.33 -115.76 109.23 1.0957 -IC C14 N C13 H13A 1.4974 108.23 61.00 111.38 1.0960 -IC H13A N *C13 H13B 1.0960 111.38 -124.27 114.13 1.0734 -IC H13A N *C13 H13C 1.0960 111.38 111.83 109.59 1.0927 -IC C13 N C14 H14A 1.5005 108.23 -179.66 111.63 1.0810 -IC H14A N *C14 H14B 1.0810 111.63 -121.80 110.90 1.0819 -IC H14A N *C14 H14C 1.0810 111.63 119.75 109.60 1.0881 -IC C13 N C15 H15A 1.5005 108.46 -179.84 111.45 1.0808 -IC H15A N *C15 H15B 1.0808 111.45 -119.41 109.20 1.0866 -IC H15A N *C15 H15C 1.0808 111.45 121.80 110.97 1.0815 -IC N C12 C11 O12 1.5273 118.22 69.62 111.90 1.4262 -IC O12 C12 *C11 H11A 1.4262 111.90 -121.72 110.21 1.1107 -IC H11A C12 *C11 H11B 1.1107 110.21 -116.97 108.97 1.1164 -IC C12 C11 O12 P 1.5547 111.90 56.58 119.25 1.5954 -IC C11 O12 P O11 1.4262 119.25 125.38 103.46 1.5769 -IC O11 O12 *P O13 1.5769 103.46 -117.59 108.11 1.4797 -IC O11 O12 *P O14 1.5769 103.46 116.77 106.20 1.4775 -IC O12 P O11 C1 1.5954 103.46 33.43 121.47 1.4291 -IC P O11 C1 C2 1.5769 121.47 146.27 110.07 1.5526 -IC C2 O11 *C1 HA 1.5526 110.07 -121.29 113.08 1.1166 -IC HA O11 *C1 HB 1.1166 113.08 -120.24 108.73 1.1132 -IC O11 C1 C2 C3 1.4291 110.07 37.91 111.11 1.5544 -IC C3 C1 *C2 O21 1.5544 111.11 119.78 110.70 1.4395 -IC C3 C1 *C2 HS 1.5544 111.11 -117.46 108.81 1.1157 -IC C1 C2 O21 C21 1.5526 110.70 72.82 115.87 1.3174 -IC C2 O21 C21 C22 1.4395 115.87 179.18 109.41 1.5329 -IC C22 O21 *C21 O22 1.5329 109.41 -178.52 126.45 1.2180 -IC O21 C21 C22 C23 1.3174 109.41 180.00 113.78 1.5483 -IC C23 C21 *C22 H2R 1.5483 113.78 -121.17 107.02 1.1096 -IC C23 C21 *C22 H2S 1.5483 113.78 122.25 107.54 1.1088 -IC C1 C2 C3 O31 1.5526 111.11 179.84 110.78 1.4471 -IC O31 C2 *C3 HX 1.4471 110.78 -122.23 106.07 1.1170 -IC HX C2 *C3 HY 1.1170 106.07 -116.50 109.11 1.1127 -IC C2 C3 O31 C31 1.5544 110.78 -158.57 113.91 1.3265 -IC C3 O31 C31 C32 1.4471 113.91 178.20 108.97 1.5287 -IC C32 O31 *C31 O32 1.5287 108.97 178.94 125.84 1.2167 -IC O31 C31 C32 C33 1.3265 108.97 180.00 111.97 1.5453 -IC C33 C31 *C32 H2X 1.5453 111.97 -120.94 107.50 1.1090 -IC C33 C31 *C32 H2Y 1.5453 111.97 121.71 108.29 1.1085 -IC C21 C22 C23 C24 1.5329 113.78 180.00 112.27 1.5435 -IC C24 C22 *C23 H3R 1.5435 112.27 -122.24 109.63 1.1133 -IC C24 C22 *C23 H3S 1.5435 112.27 120.06 108.89 1.1154 -IC C22 C23 C24 C25 1.5483 112.27 180.00 115.67 1.5107 -IC C25 C23 *C24 H4R 1.5107 115.67 -121.06 107.11 1.1144 -IC C25 C23 *C24 H4S 1.5107 115.67 124.06 108.43 1.1128 -IC C23 C24 C25 C26 1.5435 115.67 180.00 125.97 1.3453 -IC C26 C24 *C25 H5R 1.3453 125.97 -176.85 115.39 1.1011 -IC C24 C25 C26 C27 1.5107 125.97 0.00 125.28 1.5097 !cis db -IC C27 C25 *C26 H6R 1.5097 125.28 178.19 119.65 1.1004 -IC C25 C26 C27 C28 1.3453 125.28 180.00 121.35 1.5192 -IC C28 C26 *C27 H7R 1.5192 121.35 -124.15 108.68 1.1135 -IC C28 C26 *C27 H7S 1.5192 121.35 123.34 106.97 1.1121 -IC C26 C27 C28 C29 1.5097 121.35 180.00 132.80 1.3549 -IC C29 C27 *C28 H8R 1.3549 132.80 -178.43 111.35 1.1010 -IC C27 C28 C29 C210 1.5192 132.80 0.00 130.38 1.5115 !cis db -IC C210 C28 *C29 H9R 1.5115 130.38 178.53 117.07 1.1014 -IC C28 C29 C210 C211 1.3549 130.38 180.00 111.80 1.5083 -IC C211 C29 *C210 H10R 1.5192 121.35 -124.15 108.68 1.1135 -IC C211 C29 *C210 H10S 1.5192 121.35 123.34 106.97 1.1128 -IC C29 C210 C211 C212 1.5115 111.80 180.00 124.32 1.3436 -IC C212 C210 *C211 H11R 1.3453 125.97 -176.85 115.39 1.1011 -IC C210 C211 C212 C213 1.5083 124.32 0.00 125.45 1.5067 !cis db -IC C213 C211 *C212 H12R 1.5097 125.28 178.19 119.65 1.1004 -IC C211 C212 C213 C214 1.3436 125.45 180.00 111.57 1.5090 -IC C214 C212 *C213 H13R 1.5192 121.35 -124.15 108.68 1.1135 -IC C214 C212 *C213 H13S 1.5192 121.35 123.34 106.97 1.1128 -IC C212 C213 C214 C215 1.5067 111.57 180.00 126.10 1.3471 -IC C215 C213 *C214 H14R 1.3453 125.97 -176.85 115.39 1.1011 -IC C213 C214 C215 C216 1.5090 126.10 0.00 125.86 1.5091 !cis db -IC C216 C214 *C215 H15R 1.5097 125.28 178.19 119.65 1.1004 -IC C214 C215 C216 C217 1.3471 125.86 180.00 113.25 1.5428 -IC C217 C215 *C216 H16R 1.5192 121.35 -124.15 108.68 1.1135 -IC C217 C215 *C216 H16S 1.5192 121.35 123.34 106.97 1.1128 -IC C215 C216 C217 C218 1.5091 113.25 180.00 115.19 1.5395 -IC C218 C216 *C217 H17R 1.5192 121.35 -124.15 108.68 1.1135 -IC C218 C216 *C217 H17S 1.5192 121.35 123.34 106.97 1.1128 -IC C216 C217 C218 C219 1.5428 115.19 180.00 113.95 1.5345 -IC C219 C217 *C218 H18R 1.5192 121.35 -124.15 108.68 1.1135 -IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128 -IC C217 C218 C219 C220 1.5395 113.95 180.00 112.95 1.5309 -IC C220 C218 *C219 H19R 1.5192 121.35 -124.15 108.68 1.1135 -IC C220 C218 *C219 H19S 1.5192 121.35 123.34 106.97 1.1128 -IC C218 C219 C220 H20T 1.5345 112.95 180.00 110.39 1.1115 -IC H20T C219 *C220 H20R 1.5192 121.35 -124.15 108.68 1.1135 -IC H20T C219 *C220 H20S 1.5192 121.35 123.34 106.97 1.1128 -IC C31 C32 C33 C34 1.5287 111.97 180.00 112.58 1.5385 -IC C34 C32 *C33 H3X 1.5385 112.58 -122.10 109.10 1.1140 -IC C34 C32 *C33 H3Y 1.5385 112.58 121.05 109.26 1.1142 -IC C32 C33 C34 C35 1.5453 112.58 180.00 110.80 1.5074 -IC C35 C33 *C34 H4X 1.5074 110.80 -121.89 108.15 1.1141 -IC C35 C33 *C34 H4Y 1.5074 110.80 121.81 109.29 1.1125 -IC C33 C34 C35 C36 1.5385 110.80 180.00 124.10 1.3433 -IC C36 C34 *C35 H5X 1.3433 124.10 174.75 116.37 1.1008 -IC C34 C35 C36 C37 1.5074 124.10 0.00 125.00 1.5143 !cis db -IC C37 C35 *C36 H6X 1.5143 125.00 -174.44 119.05 1.1017 -IC C35 C36 C37 C38 1.3433 125.00 180.00 117.59 1.5177 -IC C38 C36 *C37 H7X 1.5177 117.59 -122.41 107.65 1.1123 -IC C38 C36 *C37 H7Y 1.5177 117.59 123.72 109.79 1.1133 -IC C36 C37 C38 C39 1.5143 117.59 180.00 126.89 1.3482 -IC C39 C37 *C38 H8X 1.3482 126.89 179.60 114.90 1.1010 -IC C37 C38 C39 C310 1.5177 126.89 0.00 126.25 1.5108 !cis db -IC C310 C38 *C39 H9X 1.5108 126.25 -179.63 118.76 1.1018 -IC C38 C39 C310 C311 1.3482 126.25 180.00 114.73 1.5131 -IC C311 C39 *C310 H10X 1.5177 117.59 -122.41 107.65 1.1123 -IC C311 C39 *C310 H10Y 1.5177 117.59 123.72 109.79 1.1133 -IC C39 C310 C311 C312 1.5108 114.73 180.00 127.49 1.3509 -IC C312 C310 *C311 H11X 1.3482 126.89 179.60 114.90 1.1010 -IC C310 C311 C312 C313 1.5131 127.49 0.00 126.92 1.5159 !cis db -IC C313 C311 *C312 H12X 1.5108 126.25 -179.63 118.76 1.1018 -IC C311 C312 C313 C314 1.3509 126.92 180.00 118.29 1.5170 -IC C314 C312 *C313 H13X 1.5177 117.59 -122.41 107.65 1.1123 -IC C314 C312 *C313 H13Y 1.5177 117.59 123.72 109.79 1.1133 -IC C312 C313 C314 C315 1.5159 118.29 180.00 127.41 1.3481 -IC C315 C313 *C314 H14X 1.3509 126.92 180.00 118.29 1.5170 -IC C313 C314 C315 C316 1.5170 127.41 0.00 125.25 1.5075 !cis db -IC C316 C314 *C315 H15X 1.5108 126.25 -179.63 118.76 1.1018 -IC C314 C315 C316 C317 1.3481 125.25 180.00 113.42 1.5450 -IC C317 C315 *C316 H16X 1.5177 117.59 -122.41 107.65 1.1123 -IC C317 C315 *C316 H16Y 1.5177 117.59 123.72 109.79 1.1133 -IC C315 C316 C317 C318 1.5075 113.42 180.00 116.08 1.5437 -IC C318 C316 *C317 H17X 1.5177 117.59 -122.41 107.65 1.1123 -IC C318 C316 *C317 H17Y 1.5177 117.59 123.72 109.79 1.1133 -IC C316 C317 C318 C319 1.5450 116.08 180.00 116.10 1.6007 -IC C319 C317 *C318 H18X 1.5177 117.59 -122.41 107.65 1.1123 -IC C319 C317 *C318 H18Y 1.5177 117.59 123.72 109.79 1.1133 -IC C317 C318 C319 C320 1.5437 116.10 180.00 132.00 1.5738 -IC C320 C318 *C319 H19X 1.5177 117.59 -122.41 107.65 1.1123 -IC C320 C318 *C319 H19Y 1.5177 117.59 123.72 109.79 1.1133 -IC C318 C319 C320 H20Z 1.6007 132.00 -119.54 110.70 1.1112 -IC H20Z C319 *C320 H20X 1.5177 117.59 -122.41 107.65 1.1123 -IC H20Z C319 *C320 H20Y 1.5177 117.59 123.72 109.79 1.1133 - -* \\\\ CHARMM36 All-Hydrogen Nucleic Acid Topology File //// -* Alexander D. MacKerell Jr. and coworkers -* April 2011 -* All comments to the CHARMM web site: www.charmm.org -* parameter set discussion forum -* -36 1 - -!2010/2011 additions -! ejd, 2010 RNA update -! adm, 2011 DNA update -! For DNA update, new atom type required for P of DNA. This required -! replication of a number of parameters and the creation of new -! patches, DEOX and DEO5, to convert RNA to DNA, such that previous -! CHARMM scripts to generate DNA will no longer work. Note that the -! atom type change to P3 ONLY applies to the phosphodester linkage in -! DNA and NOT to terminal phosphates, DMP etc. -! - -!example of new generate/patch combination to generate DNA -! -!read sequence card -!* 1bna, strand 1 -!* -!3 -!cyt gua cyt -! -!generate a first 5ter last 3ter setup warn -! -!patch deo5 a 1 setup warn !special patch for 5-terminal deoxy residue -!patch deox a 2 setup warn !new patch to convert RNA to DNA -!patch deox a 3 setup warn !no special patch required for 3-terminal deoxy residue -! -!autogenerate angles dihedrals !Use of AUTOGENERATE is essential - -! -!references -! -!NUCLEIC ACIDS -! -!Denning, E.J., Priyakumar, U.D., Nilsson, L., and MacKerell Jr., A.D., -!“Impact of 2’-hydroxyl sampling on the conformational properties of -!RNA: Update of the CHARMM all-atom additive force field for RNA,” -!JCC, 32: 1929-1943, 2011, PMC3082605 -! -!Hart, K., Foloppe, N., Baker, C.M., Denning, E.J., Nilsson, L. -!and MacKerell Jr., A.D. “Optimization of the CHARMM additive force -!field for DNA: Improved treatment of the BI/BII conformational -!equilibrium,” JCTC, 8:348–362, 2012, PMC3285246 -! - -!Foloppe, N. and MacKerell, Jr., A.D. "All-Atom Empirical Force Field for -!Nucleic Acids: 1) Parameter Optimization Based on Small Molecule and -!Condensed Phase Macromolecular Target Data. JCC, 2000, 21: 86-104. -! -!MacKerell, Jr., A.D. and Banavali, N. "All-Atom Empirical Force Field for -!Nucleic Acids: 2) Application to Molecular Dynamics Simulations of DNA -!and RNA in Solution. JCC, 2000, 21: 105-120. -! - - -MASS 91 HN1 1.008000 H ! Nucleic acid amine proton -MASS 92 HN2 1.008000 H ! Nucleic acid ring nitrogen proton -MASS 93 HN3 1.008000 H ! Nucleic acid aromatic carbon proton -MASS 94 HN4 1.008000 H ! Nucleic acid phosphate hydroxyl proton -MASS 95 HN5 1.008000 H ! Nucleic acid ribose hydroxyl proton -MASS 96 HN6 1.008000 H ! Nucleic acid ribose aliphatic proton -MASS 97 HN7 1.008000 H ! Nucleic acid proton (equivalent to protein HA) -MASS 98 HN8 1.008000 H ! Bound to CN8 in nucleic acids/model compounds -MASS 99 HN9 1.008000 H ! Bound to CN9 in nucleic acids/model compounds -MASS 100 CN1 12.011000 C ! Nucleic acid carbonyl carbon -MASS 101 CN1T 12.011000 C ! Nucleic acid carbonyl carbon (T/U C2) -MASS 102 CN2 12.011000 C ! Nucleic acid aromatic carbon to amide -MASS 103 CN3 12.011000 C ! Nucleic acid aromatic carbon -MASS 104 CN3T 12.011000 C ! Nucleic acid aromatic carbon, Thy C5 -MASS 105 CN4 12.011000 C ! Nucleic acid purine C8 and ADE C2 -MASS 106 CN5 12.011000 C ! Nucleic acid purine C4 and C5 -MASS 107 CN5G 12.011000 C ! Nucleic acid guanine C5 -MASS 108 CN7 12.011000 C ! Nucleic acid carbon (equivalent to protein CT1) -MASS 109 CN7B 12.011000 C ! Nucleic acid aliphatic carbon for C1' -MASS 110 CN8 12.011000 C ! Nucleic acid carbon (equivalent to protein CT2) -MASS 111 CN8B 12.011000 C ! Nucleic acid carbon (equivalent to protein CT2) -MASS 112 CN9 12.011000 C ! Nucleic acid carbon (equivalent to protein CT3) -MASS 113 NN1 14.007000 N ! Nucleic acid amide nitrogen -MASS 114 NN2 14.007000 N ! Nucleic acid protonated ring nitrogen -MASS 115 NN2B 14.007000 N ! From NN2, for N9 in GUA different from ADE -MASS 116 NN2U 14.007000 N ! Nucleic acid protonated ring nitrogen, ura N3 -MASS 117 NN2G 14.007000 N ! Nucleic acid protonated ring nitrogen, gua N1 -MASS 118 NN3 14.007000 N ! Nucleic acid unprotonated ring nitrogen -MASS 119 NN3A 14.007000 N ! Nucleic acid unprotonated ring nitrogen, ade N1 and N3 -MASS 120 NN3G 14.007000 N ! Nucleic acid unprotonated ring nitrogen, gua N3 -MASS 121 NN4 14.007000 N ! Nucleic acid purine N7 -MASS 122 NN6 14.007000 N ! Nucleic acid sp3 amine nitrogen (equiv to protein nh3) -MASS 123 ON1 15.999400 O ! Nucleic acid carbonyl oxygen -MASS 124 ON1C 15.999400 O ! Nucleic acid carbonyl oxygen, cyt O2 -MASS 125 ON2 15.999400 O ! Nucleic acid phosphate ester oxygen -MASS 126 ON3 15.999400 O ! Nucleic acid =O in phosphate -MASS 127 ON4 15.999400 O ! Nucleic acid phosphate hydroxyl oxygen -MASS 128 ON5 15.999400 O ! Nucleic acid ribose hydroxyl oxygen -MASS 129 ON6 15.999400 O ! Nucleic acid deoxyribose ring oxygen -MASS 130 ON6B 15.999400 O ! Nucleic acid ribose ring oxygen -MASS 131 P 30.974000 P ! phosphorus -MASS 132 P2 30.974000 P ! phosphorus, adm, 2011 DNA update - -DECL +P -DECL +O1P -DECL +O2P -DECL +O5' -DECL -O3' - -DEFA FIRS none LAST none -AUTOGENERATE ANGLES DIHEDRALS PATCH - -RESI GUA -1.00 ! O6 -ATOM P P 1.50 ! || -ATOM O1P ON3 -0.78 ! C6 -ATOM O2P ON3 -0.78 ! / \ -ATOM O5' ON2 -0.57 ! H1-N1 C5--N7\\ -ATOM C5' CN8B -0.08 ! | || C8-H8 -ATOM H5' HN8 0.09 ! C2 C4--N9/ -ATOM H5'' HN8 0.09 ! / \\ / \ -GROUP ! H21-N2 N3 \ -ATOM C4' CN7 0.16 ! | \ -ATOM H4' HN7 0.09 ! H22 \ -ATOM O4' ON6B -0.50 ! \ -ATOM C1' CN7B 0.16 ! O1P H5' H4' O4' \ -ATOM H1' HN7 0.09 ! | | \ / \ \ -GROUP ! -P-O5'-C5'---C4' C1' -ATOM N9 NN2B -0.02 ! | | \ / \ -ATOM C4 CN5 0.26 ! O2P H5'' C3'--C2' H1' -ATOM N2 NN1 -0.68 ! / \ / \ -ATOM H21 HN1 0.32 ! O3' H3' O2' H2'' -ATOM H22 HN1 0.35 ! | | -ATOM N3 NN3G -0.74 ! H2' -ATOM C2 CN2 0.75 -ATOM N1 NN2G -0.34 -ATOM H1 HN2 0.26 -ATOM C6 CN1 0.54 -ATOM O6 ON1 -0.51 -ATOM C5 CN5G 0.00 -ATOM N7 NN4 -0.60 -ATOM C8 CN4 0.25 -ATOM H8 HN3 0.16 -GROUP -ATOM C2' CN7B 0.14 -ATOM H2'' HN7 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 -GROUP -ATOM C3' CN7 0.01 -ATOM H3' HN7 0.09 -ATOM O3' ON2 -0.57 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 -BOND C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 H1 N1 C6 C6 C5 -BOND C5 N7 C2' C3' C3' O3' O3' +P -BOND C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 -DOUBLE C2 N3 C4 C5 N7 C8 C6 O6 -IMPR C2 N3 N1 N2 C6 N1 C5 O6 N2 H21 C2 H22 -DONO H21 N2 -DONO H22 N2 -DONO H1 N1 -DONO H2' O2' -ACCE O6 C6 -ACCE N3 -ACCE N7 -ACCE O1P P -ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -! Chi and sugar-phosphate backbone in B-DNA like conformation -BILD -O3' P O5' C5' 1.6001 101.45 -46.90 119.00 1.4401 !alpha -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -146.00 110.04 1.5160 !beta -BILD O5' C5' C4' C3' 1.4401 108.83 60.00 116.10 1.5284 !gamma -BILD C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta -BILD C4' C3' O3' +P 1.5284 111.92 155.00 119.05 1.6001 !epsilon -BILD C3' O3' +P +O5' 1.4212 119.05 -95.20 101.45 1.5996 !zeta -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 !puck -BILD C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -BILD O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi -BILD C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 -BILD C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 -BILD C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 -BILD N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 -BILD C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 -BILD C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 -BILD N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 -BILD N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 -BILD H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 -BILD N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 -BILD C6 C2 *N1 H1 1.393 124.9 180.0 117.4 1.03 -BILD C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 -BILD N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 - - -RESI ADE -1.00 ! H61 H62! -ATOM P P 1.50 ! \ / -ATOM O1P ON3 -0.78 ! N6 -ATOM O2P ON3 -0.78 ! | -ATOM O5' ON2 -0.57 ! C6 -ATOM C5' CN8B -0.08 ! // \ -ATOM H5' HN8 0.09 ! N1 C5--N7\\ -ATOM H5'' HN8 0.09 ! | || C8-H8 -GROUP ! C2 C4--N9/ -ATOM C4' CN7 0.16 ! / \\ / \ -ATOM H4' HN7 0.09 ! H2 N3 \ -ATOM O4' ON6B -0.50 ! \ -ATOM C1' CN7B 0.16 ! \ -ATOM H1' HN7 0.09 ! \ -GROUP ! O1P H5' H4' O4' \ -ATOM N9 NN2 -0.05 ! | | \ / \ \ -ATOM C5 CN5 0.28 ! -P-O5'-C5'---C4' C1' -ATOM N7 NN4 -0.71 ! | | \ / \ -ATOM C8 CN4 0.34 ! O2P H5'' C3'--C2' H1' -ATOM H8 HN3 0.12 ! / \ / \ -ATOM N1 NN3A -0.74 ! O3' H3' O2' H2'' -ATOM C2 CN4 0.50 ! | | -ATOM H2 HN3 0.13 ! H2' -ATOM N3 NN3A -0.75 -ATOM C4 CN5 0.43 -ATOM C6 CN2 0.46 -ATOM N6 NN1 -0.77 -ATOM H61 HN1 0.38 -ATOM H62 HN1 0.38 -GROUP -ATOM C2' CN7B 0.14 -ATOM H2'' HN7 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 -GROUP -ATOM C3' CN7 0.01 -ATOM H3' HN7 0.09 -ATOM O3' ON2 -0.57 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 -BOND C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 -BOND C2' C3' C2' O2' O2' H2' C3' O3' O3' +P -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 -IMPR N6 C6 H61 H62 C6 N1 C5 N6 -DONO H61 N6 -DONO H62 N6 -DONO H2' O2' -ACCE N3 -ACCE N7 -ACCE N1 -ACCE O1P P -ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -BILD -O3' P O5' C5' 1.6001 101.45 -46.90 119.00 1.4401 !alpha -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -146.00 110.04 1.5160 !beta -BILD O5' C5' C4' C3' 1.4401 108.83 60.00 116.10 1.5284 !gamma -BILD C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta -BILD C4' C3' O3' +P 1.5284 111.92 155.00 119.05 1.6001 !epsilon -BILD C3' O3' +P +O5' 1.4212 119.05 -95.20 101.45 1.5996 !zeta -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 !puck -BILD C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -BILD O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi -BILD C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 -BILD C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -BILD C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -BILD C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -BILD N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -BILD C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -BILD N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -BILD C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -BILD N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -BILD H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -BILD C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -BILD N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -BILD H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -BILD N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -BILD N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 - -RESI CYT -1.00 -ATOM P P 1.50 ! -ATOM O1P ON3 -0.78 ! H42 H41 -ATOM O2P ON3 -0.78 ! \ / -ATOM O5' ON2 -0.57 ! N4 -ATOM C5' CN8B -0.08 ! | -ATOM H5' HN8 0.09 ! C4 -ATOM H5'' HN8 0.09 ! / \\ -GROUP ! H5-C5 N3 -ATOM C4' CN7 0.16 ! || | -ATOM H4' HN7 0.09 ! H6-C6 C2 -ATOM O4' ON6B -0.50 ! \ / \\ -ATOM C1' CN7B 0.16 ! N1 O2 -ATOM H1' HN7 0.09 ! \ -GROUP ! \ -ATOM N1 NN2 -0.13 ! \ -ATOM C6 CN3 0.05 ! O1P H5' H4' O4' \ -ATOM H6 HN3 0.17 ! | | \ / \ \ -ATOM C5 CN3 -0.13 ! -P-O5'-C5'---C4' C1' -ATOM H5 HN3 0.07 ! | | \ / \ -ATOM C2 CN1 0.52 ! O2P H5'' C3'--C2' H1' -ATOM O2 ON1C -0.49 ! / \ / \ -ATOM N3 NN3 -0.66 ! O3' H3' O2' H2'' -ATOM C4 CN2 0.65 ! | | -ATOM N4 NN1 -0.75 ! H2' -ATOM H41 HN1 0.37 -ATOM H42 HN1 0.33 -GROUP -ATOM C2' CN7B 0.14 -ATOM H2'' HN7 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 -GROUP -ATOM C3' CN7 0.01 -ATOM H3' HN7 0.09 -ATOM O3' ON2 -0.57 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N1 C1' C2' N1 C2 N1 C6 -BOND C2 N3 C4 N4 N4 H41 N4 H42 -BOND C4 C5 C2' C3' C3' O3' O3' +P -BOND C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C5 H5 C6 H6 -DOUBLE C2 O2 C5 C6 N3 C4 -IMPR C2 N1 N3 O2 C4 N3 C5 N4 -IMPR N4 C4 H41 H42 -DONO H42 N4 -DONO H2' O2' -DONO H41 N4 -ACCE O2 C2 -ACCE N3 -ACCE O1P P -ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' - -BILD -O3' P O5' C5' 1.6001 101.45 -46.90 119.00 1.4401 !alpha -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -146.00 110.04 1.5160 !beta -BILD O5' C5' C4' C3' 1.4401 108.83 60.00 116.10 1.5284 !gamma -BILD C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta -BILD C4' C3' O3' +P 1.5284 111.92 155.00 119.05 1.6001 !epsilon -BILD C3' O3' +P +O5' 1.4212 119.05 -95.20 101.45 1.5996 !zeta -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 -BILD C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -BILD O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi -BILD C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 -BILD C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 -BILD C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 -BILD N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 -BILD N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 -BILD C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 -BILD N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 -BILD H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 -BILD C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 - -RESI THY -1.00 ! H51 O4 -ATOM P P 1.50 ! | || -ATOM O1P ON3 -0.78 ! H52-C5M C4 H3 -ATOM O2P ON3 -0.78 ! | \ / \ / -ATOM O5' ON2 -0.57 ! H53 C5 N3 -ATOM C5' CN8B -0.08 ! || | -ATOM H5' HN8 0.09 ! H6-C6 C2 -ATOM H5'' HN8 0.09 ! \ / \\ -GROUP ! N1 O2 -ATOM C4' CN7 0.16 ! \ -ATOM H4' HN7 0.09 ! \ -ATOM O4' ON6B -0.50 ! \ -ATOM C1' CN7B 0.16 ! O1P H5' H4' O4' \ -ATOM H1' HN7 0.09 ! | | \ / \ \ -GROUP ! -P-O5'-C5'---C4' C1' -ATOM N1 NN2B -0.34 ! | | \ / \ -ATOM C6 CN3 0.17 ! O2P H5'' C3'--C2' H1' -ATOM H6 HN3 0.17 ! / \ / \ -ATOM C2 CN1T 0.51 ! O3' H3' O2' H2'' -ATOM O2 ON1 -0.41 ! | | -ATOM N3 NN2U -0.46 ! H2' -ATOM H3 HN2 0.36 ! -ATOM C4 CN1 0.50 ! -ATOM O4 ON1 -0.45 ! -ATOM C5 CN3T -0.15 -ATOM C5M CN9 -0.11 -ATOM H51 HN9 0.07 -ATOM H52 HN9 0.07 -ATOM H53 HN9 0.07 -GROUP -ATOM C2' CN7B 0.14 -ATOM H2'' HN7 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 -GROUP -ATOM C3' CN7 0.01 -ATOM H3' HN7 0.09 -ATOM O3' ON2 -0.57 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N1 C1' C2' N1 C2 N1 C6 -BOND C2 N3 N3 H3 N3 C4 C4 C5 -BOND C5 C5M C2' C3' C3' O3' O3' +P -BOND C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C6 H6 C5M H51 C5M H52 C5M H53 -DOUBLE C2 O2 C4 O4 C5 C6 -IMPR C2 N1 N3 O2 C4 N3 C5 O4 C5 C4 C6 C5M -DONO H3 N3 -DONO H2' O2' -ACCE O2 C2 -ACCE O4 C4 -ACCE O1P P -ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' - -BILD -O3' P O5' C5' 1.6001 101.45 -46.90 119.00 1.4401 !alpha -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -146.00 110.04 1.5160 !beta -BILD O5' C5' C4' C3' 1.4401 108.83 60.00 116.10 1.5284 -BILD C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 -BILD C4' C3' O3' +P 1.5284 111.92 155.00 119.05 1.6001 -BILD C3' O3' +P +O5' 1.4212 119.05 -95.20 101.45 1.5996 -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 -BILD C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -BILD O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi -BILD C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 -BILD C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 -BILD C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 -BILD N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 -BILD N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 -BILD C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 -BILD C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 -BILD C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 -BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -BILD C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 -BILD C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -BILD H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0. 115.0 0.0 0.0 - -RESI URA -1.00 ! O4 -ATOM P P 1.50 ! || -ATOM O1P ON3 -0.78 ! C4 H3 -ATOM O2P ON3 -0.78 ! / \ / -ATOM O5' ON2 -0.57 ! H5-C5 N3 -ATOM C5' CN8B -0.08 ! || | -ATOM H5' HN8 0.09 ! H6-C6 C2 -ATOM H5'' HN8 0.09 ! \ / \\ -GROUP ! N1 O2 -ATOM C4' CN7 0.16 ! \ -ATOM H4' HN7 0.09 ! \ -ATOM O4' ON6B -0.50 ! \ -ATOM C1' CN7B 0.16 ! O1P H5' H4' O4' \ -ATOM H1' HN7 0.09 ! | | \ / \ \ -GROUP ! -P-O5'-C5'---C4' C1' -ATOM N1 NN2B -0.34 ! | | \ / \ -ATOM C6 CN3 0.20 ! O2P H5'' C3'--C2' H1' -ATOM H6 HN3 0.14 ! / \ / \ -ATOM C2 CN1T 0.55 ! O3' H3' O2' H2'' -ATOM O2 ON1 -0.45 ! | | -ATOM N3 NN2U -0.46 ! H2' -ATOM H3 HN2 0.36 ! -ATOM C4 CN1 0.53 ! -ATOM O4 ON1 -0.48 ! -ATOM C5 CN3 -0.15 ! -ATOM H5 HN3 0.10 ! -GROUP -ATOM C2' CN7B 0.14 -ATOM H2'' HN7 0.09 -ATOM O2' ON5 -0.66 -ATOM H2' HN5 0.43 -GROUP -ATOM C3' CN7 0.01 -ATOM H3' HN7 0.09 -ATOM O3' ON2 -0.57 -BOND P O1P P O2P P O5' -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N1 C1' C2' N1 C2 N1 C6 -BOND C2 N3 N3 H3 N3 C4 C4 C5 -BOND C2' C3' C3' O3' O3' +P -BOND C2' O2' O2' H2' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C5 H5 C6 H6 -DOUBLE C2 O2 C4 O4 C5 C6 -IMPR C2 N1 N3 O2 C4 N3 C5 O4 -DONO H3 N3 -DONO H2' O2' -ACCE O2 C2 -ACCE O4 C4 -ACCE O1P P -ACCE O2P P -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -BILD -O3' P O5' C5' 1.6001 101.45 -39.25 119.00 1.4401 -BILD -O3' O5' *P O1P 1.6001 101.45 -115.82 109.74 1.4802 -BILD -O3' O5' *P O2P 1.6001 101.45 115.90 109.80 1.4801 -BILD P O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 -BILD O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 -BILD C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -BILD C4' C3' O3' +P 1.5284 111.92 159.13 119.05 1.6001 -BILD C3' O3' +P +O5' 1.4212 119.05 -98.86 101.45 1.5996 -BILD O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -BILD C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -BILD C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -BILD C3' C2' C1' N1 1.5284 101.97 144.39 113.71 1.4896 -BILD O4' C1' N1 C2 1.5251 113.71 -96.0 117.06 1.3746 -BILD C1' C2 *N1 C6 1.4896 117.06 -180.0 121.3 1.379 -BILD C2 N1 C6 C5 1.379 121.3 0.0 122.8 1.338 -BILD C6 N1 C2 N3 1.380 121.3 0.0 114.8 1.373 -BILD N1 N3 *C2 O2 1.379 114.8 -180.0 122.0 1.218 -BILD N1 C2 N3 C4 1.379 114.8 0.0 127.0 1.383 -BILD C5 N3 *C4 O4 1.440 114.7 180.0 119.8 1.227 -BILD C2 C4 *N3 H3 1.373 127.0 180.0 116.5 1.03 -BILD C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -BILD N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -BILD C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -BILD H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -BILD O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -BILD C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -BILD C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -BILD C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -BILD C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 - -! NOTE the option to regenerate all angles and dihedrals allows -! the explicit inclusion of the THET and DIHE terms to be omitted -! even if the PRES is used in a PATCH statement. It is important to -! inspect the patches prior to use to determine if they should be used -! in a GENErate or PATCh statement and/or if the AUTOgeneration of -! angles and dihedrals is required. -! see AUTOgen ANGLes DIHEdrals in STRUCTURE section of the -! documentation - -PRES DEO5 0.00 ! Patch to make the 5-terminal nucleotide into DEOXYribose -DELETE ATOM O2' ! Follow with AUTOGENERATE ANGLES DIHEDRALS - -GROUP ! To correct O4' atom type in DNA (NF) -ATOM C4' CN7 0.16 ! -ATOM H4' HN7 0.09 ! -ATOM O4' ON6 -0.50 ! -ATOM C1' CN7B 0.16 ! -ATOM H1' HN7 0.09 ! -GROUP -ATOM C2' CN8 -0.18 -ATOM H2' HN8 0.09 -ATOM H2'' HN8 0.09 - -BOND C2' H2' -BILD C1' C3' *C2' H2' 0.0 0.0 -115.0 0.0 0.0 - -PRES DEOX 1.50 ! Patch to make non 5-terminal DEOXyribose nucleotides -DELETE ATOM O2' ! Follow with AUTOGENERATE ANGLES DIHEDRALS - -ATOM P P2 1.50 ! switch type P to type P2 as required to apply - ! 2011 DNA update to zeta in DNA only -GROUP ! To correct O4' atom type in DNA (NF) -ATOM C4' CN7 0.16 ! -ATOM H4' HN7 0.09 ! -ATOM O4' ON6 -0.50 ! -ATOM C1' CN7B 0.16 ! -ATOM H1' HN7 0.09 ! -GROUP -ATOM C2' CN8 -0.18 -ATOM H2' HN8 0.09 -ATOM H2'' HN8 0.09 - -BOND C2' H2' -BILD C1' C3' *C2' H2' 0.0 0.0 -115.0 0.0 0.0 - -PRES 5TER 0.00 ! 5'-terminal HYDROXYL patch, from MeOH - ! use in generate statement -GROUP -ATOM H5T HN5 0.43 -ATOM O5' ON5 -0.66 -ATOM C5' CN8B 0.05 -ATOM H5' HN8 0.09 -ATOM H5'' HN8 0.09 -! -DELETE ATOM P -DELETE ATOM O1P -DELETE ATOM O2P -! -BOND H5T O5' -DONO H5T O5' -BILD H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000 - -PRES 5MET 0.00 ! 5'-ribose METHYL patch - ! use in generate statement, doesn't work with DEOx patches -GROUP -ATOM C5' CN9 -0.27 -ATOM H5' HN9 0.09 -ATOM H5'' HN9 0.09 -ATOM H53' HN9 0.09 ! Can't use ''' and avoid conflict with THY -! -DELETE ATOM O5' -DELETE ATOM P -DELETE ATOM O1P -DELETE ATOM O2P -! -BOND C5' H53' -IC C3' C4' C5' H53' 0.0000 0.00 180.00 0.00 0.0000 -IC H53' C4' *C5' H5' 0.0000 0.00 120.00 0.00 0.0000 -IC H53' C4' *C5' H5'' 0.0000 0.00 -120.00 0.00 0.0000 - -PRES 5PHO -1.00 ! 5'terminal PHOSPHATE patch - ! use in generate statement -GROUP -ATOM C5' CN8B -0.08 -ATOM H5' HN8 0.09 -ATOM H5'' HN8 0.09 -ATOM P P 1.50 -ATOM O1P ON3 -0.82 -ATOM O2P ON3 -0.82 -ATOM O5' ON2 -0.62 -ATOM O5T ON4 -0.68 -ATOM H5T HN4 0.34 -BOND O5T P H5T O5T -DONO H5T O5T -! Built in B-DNA-like conformation (NF) -BILD C4' C5' O5' P 0.0000 000.00 -146.00 000.00 0.0000 -BILD C5' O5' P O5T 0.0000 000.00 -46.90 000.00 0.0000 -BILD O5T O5' *P O1P 0.0000 000.00 -115.82 000.00 0.0000 -BILD O5T O5' *P O2P 0.0000 000.00 115.90 000.00 0.0000 -BILD H5T O5T P O5' 0.0000 000.00 -95.20 000.00 0.0000 - -PRES 5POM -1.00 ! 5'terminal Methyl-Phosphate patch - ! use in generate statement -GROUP -ATOM C5' CN8B -0.08 -ATOM H5' HN8 0.09 -ATOM H5'' HN8 0.09 -ATOM P P 1.50 -ATOM O1P ON3 -0.78 -ATOM O2P ON3 -0.78 -ATOM O5' ON2 -0.57 -ATOM O5T ON2 -0.57 -ATOM C5T CN9 -0.17 -ATOM H5T1 HN9 0.09 -ATOM H5T2 HN9 0.09 -ATOM H5T3 HN9 0.09 - -BOND O5T P O5T C5T C5T H5T1 C5T H5T2 -BOND C5T H5T3 -!DONO H5T O5T -! Built in B-DNA-like conformation (NF) -BILD C4' C5' O5' P 0.0000 000.00 -146.00 000.00 0.0000 -BILD C5' O5' P O5T 0.0000 000.00 -46.90 000.00 0.0000 -BILD O5T O5' *P O1P 0.0000 000.00 -115.82 000.00 0.0000 -BILD O5T O5' *P O2P 0.0000 000.00 115.90 000.00 0.0000 -BILD C5T O5T P O5' 0.0000 000.00 -95.20 000.00 0.0000 -BILD H5T1 C5T O5T P 0.0000 000.00 180.20 000.00 0.0000 -BILD H5T2 C5T O5T P 0.0000 000.00 60.00 000.00 0.0000 -BILD H5T3 C5T O5T P 0.0000 000.00 -60.00 000.00 0.0000 - -PRES 3TER 0.00 ! 3'terminal HYDROXYL patch, from MeOH - ! use in generate statement -GROUP -ATOM C3' CN7 0.14 -ATOM H3' HN7 0.09 -ATOM O3' ON5 -0.66 -ATOM H3T HN5 0.43 -BOND O3' H3T -DONO H3T O3' -BILD H3T O3' C3' C4' 0.9600 114.97 148.63 111.92 1.5284 - -PRES 3PHO -1.00 ! 3'terminal PHOSPHATE patch - ! use in generate statement -GROUP -ATOM C3' CN7 0.01 -ATOM H3' HN7 0.09 -ATOM P3 P 1.50 -ATOM O1P3 ON3 -0.82 -ATOM O2P3 ON3 -0.82 -ATOM O3' ON2 -0.62 -ATOM O3T ON4 -0.68 -ATOM H3T HN4 0.34 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T O3T H3T -DONO H3T O3T -ACCE O3T -ACCE O1P3 -ACCE O2P3 -! Build in B-DNA-like conformation (NF) -BILD C4' C3' O3' P3 0.0000 000.00 155.00 000.00 0.0000 -BILD C3' O3' P3 O3T 0.0000 000.00 -95.20 000.00 0.0000 -BILD O3T O3' *P3 O1P3 0.0000 000.00 -115.82 000.00 0.0000 -BILD O3T O3' *P3 O2P3 0.0000 000.00 115.90 000.00 0.0000 -BILD H3T O3T P3 O3' 0.0000 000.00 -46.90 000.00 0.0000 - -PRES 3POM -1.00 ! 3'terminal Methyl Phosphate patch - ! use in generate statement -! To build model compound with OPO3-CH3 at the 3' end (nicolas) -GROUP -ATOM C3' CN7 0.01 -ATOM H3' HN7 0.09 -ATOM P3 P 1.50 -ATOM O1P3 ON3 -0.78 -ATOM O2P3 ON3 -0.78 -ATOM O3' ON2 -0.57 -ATOM O3T ON2 -0.57 -ATOM C3T CN9 -0.17 -ATOM H3T1 HN9 0.09 -ATOM H3T2 HN9 0.09 -ATOM H3T3 HN9 0.09 - -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3T O3T C3T -BOND C3T H3T1 C3T H3T2 C3T H3T3 -ACCE O3' -ACCE O5' -ACCE O1P3 -ACCE O2P3 -BILD C4' C3' O3' P3 0.0000 000.00 155.00 000.00 0.0000 -BILD C3' O3' P3 O3T 0.0000 000.00 -95.22 000.00 0.0000 -BILD O3T O3' *P3 O1P3 0.0000 000.00 -115.82 000.00 0.0000 -BILD O3T O3' *P3 O2P3 0.0000 000.00 115.90 000.00 0.0000 -BILD C3T O3T P3 O3' 0.0000 000.00 -46.90 000.00 0.0000 -BILD H3T1 C3T O3T P3 0.0000 000.00 180.00 000.00 0.0000 -BILD H3T2 C3T O3T P3 0.0000 000.00 60.00 000.00 0.0000 -BILD H3T3 C3T O3T P3 0.0000 000.00 -60.00 000.00 0.0000 - -PRES 3PO3 -2.00 ! 3'terminal PHOSPHATE patch - ! use in generate statement - ! Added by Nicolas, to be consistent with model componds -GROUP -ATOM C3' CN7 -0.09 -ATOM H3' HN7 0.09 -ATOM P3 P 1.10 -ATOM O3' ON2 -0.40 -ATOM O1P3 ON3 -0.90 -ATOM O2P3 ON3 -0.90 -ATOM O3P3 ON3 -0.90 -BOND O3' P3 P3 O1P3 P3 O2P3 P3 O3P3 -ACCE O1P3 -ACCE O2P3 -ACCE O3P3 -BILD C4' C3' O3' P3 0.0000 000.00 180.00 000.00 0.0000 -BILD C3' O3' P3 O3P3 0.0000 000.00 -39.52 000.00 0.0000 -BILD O3P3 O3' *P3 O1P3 0.0000 000.00 -115.82 000.00 0.0000 -BILD O3P3 O3' *P3 O2P3 0.0000 000.00 115.90 000.00 0.0000 -BILD O3' P3 O3P3 O3T 0.0000 000.00 180.00 000.00 0.0000 -BILD P3 O3P3 O3T H3T 0.0000 000.00 180.00 000.00 0.0000 - -PRES DELB 0.00 ! patch to delete all possible base atoms - ! of Cyt,Gua,Ade,Thy and Ura - ! -!note: error messages will be obtained due to atoms not present in -!residue being "deleted" by this patch -!cyt section -DELE ATOM N1 -DELE ATOM C6 -DELE ATOM H6 -DELE ATOM C2 -DELE ATOM O2 -DELE ATOM N3 -DELE ATOM C4 -DELE ATOM N4 -DELE ATOM H41 -DELE ATOM H42 -DELE ATOM C5 -DELE ATOM H5 -!gua section -DELE ATOM N9 -DELE ATOM H1 -DELE ATOM N2 -DELE ATOM H21 -DELE ATOM H22 -DELE ATOM O6 -DELE ATOM N7 -DELE ATOM C8 -DELE ATOM H8 -!ade section -DELE ATOM H2 -DELE ATOM N6 -DELE ATOM H61 -DELE ATOM H62 -!thy/ura section -DELE ATOM H3 -DELE ATOM O4 -DELE ATOM C5M -DELE ATOM H51 -DELE ATOM H52 -DELE ATOM H53 - -PRES CY35 0.0 ! patch to make a cyclic 3'-5' nucleotide - ! use AUTOGEN ANGLE DIHE after this patch -BOND O3' P ! but before water-generation - -PRES LKNA 0.0 ! Patch to join to nucleic acid segments (eg for IMAGES) - ! eg: patch sega 10 segb 1 - ! sega should have std 3' (gene sega ... last none) - ! segb should have std 5' (gene segb ... first none) - ! USE AUTOgen ANGL DIHE after this patch, - ! but before water-generation -BOND 1O3' 2P -IC 1O3' 2P 2O5' 2C5' 1.6001 101.45 -39.25 119.00 1.4401 -IC 1O3' 2O5' *2P 2O1P 1.6001 101.45 -115.82 109.74 1.4802 -IC 1O3' 2O5' *2P 2O2P 1.6001 101.45 115.90 109.80 1.4801 -IC 1C4' 1C3' 1O3' 2P 1.5284 111.92 159.13 119.05 1.6001 -IC 1C3' 1O3' 2P 2O5' 1.4212 119.05 -98.86 101.45 1.5996 - - -* $Id: top_all36_carb.rtf,v 1.2 2015/04/20 17:05:20 ryanmcgreevy Exp $ -*>>>>>>>>>>>> All-hydrogen topologies used in the <<<<<<<<<<<<<<<< -*>>>>> development of the CHARMM carbohydrate force field<<<<<<<< -*>>>>>>>>>>>>>>>>>>>>>>>>> June 2009 <<<<<<<<<<<<<<<<<<<<<<<<<<<<< -*>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<< -*>>>>>>>>>> via the CHARMM web site: www.charmm.org <<<<<<<<<<<<<< -*>>>>>>>>>>>>>>> parameter set discussion forum <<<<<<<<<<<<<<<<<< -* -32 1 - -! please reference the following: - -! pyranose monosaccharides -!Guvench, O., Greene, S.N., Kamath, G., Brady, J.W., Venable, R.M., -!Pastor, R.W., MacKerell, Jr., A.D. "Additive empirical force field for -!hexopyranose monosaccharides," Journal of Computational Chemistry, 29: -!2543-2564, 2008. PMID: 18470966 - -! linear sugars, sugar alcohols, and inositol -!Hatcher, E., Guvench, O., and MacKerell, Jr., A.D. "CHARMM Additive -!All-Atom Force Field for Acyclic Polyalcohols, Acyclic Carbohydrates -!and Inositol," Journal of Chemical Theory and Computation, 5: -!1315-1327, 2009, DOI: 10.1021/ct9000608. - -! hexopyranose glycosidic linkages -!Guvench, O., Hatcher, E. R., Venable, R. M., Pastor, R. W., MacKerell, Jr., -!A. D. "Additive Empirical CHARMM Force Field for glycosyl linked -!hexopyranoses," Journal of Chemical Theory and Computation, 5, -!2353-2370, 2009, DOI: 10.1021/ct900242e - -! furanose monosaccharides -!Hatcher, E. R.; Guvench, O. and MacKerell, Jr., A.D. -!"CHARMM Additive All-Atom Force Field for Aldopentofuranose -! Carbohydrates and Fructofuranose." Journal of Physical Chemistry B. -! 113:12466-76, 2009, PMID: 19694450 - -! glycosidic linkages involving furanoses -!Raman, E. P., Guvench, O., MacKerell, Jr., A.D., "CHARMM Additive All-Atom -!Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses," -!Journal of Physical Chemistry B, 114: 12981-12994, 2010, PMID: 20845956 - -! carbohydrate derivatives and glycosidic linkages for glycoproteins -!Guvench, O.; Mallajosyula, S. S.; Raman, E. P.; Hatcher, E. R.; -!Vanommeslaeghe, K.; Foster, T. J.; Jamison, F. W. and MacKerell, Jr., A.D., -!"CHARMM additive all-atom force field for carbohydrate derivatives and its -!utility in polysaccharide and carbohydrate-protein modeling," -!Journal of Chemical Theory and Computation 2011 7 (10), 3162-3180 - -!O-glycan linkages -!Mallajosyula, S. S. and MacKerell, Jr., A.D., "Influence of Solvent and -!Intramolecular Hydrogen Bonding on the Conformational Properties of O-Linked -!Glycopeptides," -!The Journal of Physical Chemistry B 2011 115 (38), 11215-11229. - -! Phosphates and sulfates -! Mallajosyula, S. S.; Guvench, O; Hatcher E. R. and MacKerell, Jr., A.D., -! "CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates" -! Journal of Chemical Theory and Computation 2012 8 (2), 759-776. - - -! adm: Alex MacKerell -! sng: Shannon Greene -! og: Olgun Guvench -! erh: Elizabeth Hatcher -! pram: E. Prabhu Raman -! sai: Sairam S. Mallajosyula - -! tip3p water -!MASS 1 HCTIP3 1.00800 H ! TIP3P water hydrogen -!MASS 2 OCTIP3 15.99940 O ! TIP3P water oxygen -! C6H12O6 pyranose monosaccharide atom types -MASS 171 CC301 12.01100 C ! aliphatic C, no H's -MASS 172 CC311 12.01100 C ! generic acyclic CH carbon -MASS 173 CC312 12.01100 C ! CH carbon in linear polyols -MASS 174 CC3161 12.01100 C ! C2, C3, C4 CH bound to OH -MASS 175 CC3162 12.01100 C ! C1 (anomeric) CH bound to OH -MASS 176 CC3163 12.01100 C ! C5 CH bound to exocylic CH2OH -MASS 177 CC321 12.01100 C ! generic acyclic CH2 carbon (hexopyranose C6) -MASS 178 CC322 12.01100 C ! CH2 carbon in linear polyols erh -MASS 179 CC3263 12.01100 C ! C5 in xylose -MASS 180 CC331 12.01100 C ! generic acyclic CH3 carbon (xyl C6, glcna/galna CT) -MASS 181 CC2O1 12.01100 C ! sp2 carbon in amides, aldoses -MASS 182 CC2O2 12.01100 C ! sp2 carbon in carboxylates -MASS 183 CC2O3 12.01100 C ! sp2 carbon in acetone, ketoses -MASS 184 CC2O4 12.01100 C ! c22 CD -MASS 185 HCA1 1.00800 H ! aliphatic proton, CH -MASS 186 HCA2 1.00800 H ! aliphatic proton, CH2 -MASS 187 HCA3 1.00800 H ! aliphatic proton, CH3 -MASS 188 HCP1 1.00800 H ! polar H -MASS 189 HCR1 1.00800 H ! c22 HR1 -MASS 191 OC311 15.99940 O ! hydroxyl oxygen -MASS 192 OC3C61 15.99940 O ! ether in six membered ring -MASS 193 OC301 15.99940 O ! generic linear ether -MASS 194 OC302 15.99940 O ! linear ether in 1-1 glycosidic linkage -MASS 195 OC2D1 15.99940 O ! sp2 oxygen in amides, aldoses -MASS 196 OC2D2 15.99940 O ! sp2 oxygen in carboxylates -MASS 197 OC2D3 15.99940 O ! sp2 oxygen in acetone, ketoses -MASS 198 OC2D4 15.99940 O ! par22 O -MASS 200 NC2D1 14.00700 N ! peptide, NMA, IPAA nitrogen (C=NHR) -! model compound atom types -MASS 201 CC321C 12.01100 C ! cyclohexane, thp CH2 -MASS 202 HCA3M 1.00800 H ! alcohol aliphatic proton, CH3 -MASS 203 HCP1M 1.00800 H ! EGLY hydroxyl H -MASS 204 OC311M 15.99940 O ! MEOH, ETOH, PRO2, EGLY hydroxyl O -MASS 205 CC321D 12.01100 C ! cyclohexane, thp CH2 model for 1-1 linkage -MASS 206 CC311C 12.01100 C ! patch C1 in model compound -MASS 207 CC311D 12.01100 C ! patch C1 in model compound -! THF atom types -MASS 208 OC3C5M 15.99940 O ! thf ring oxygen -MASS 209 CC322C 12.01100 C ! cyclopentane, thf CH2 -MASS 210 HCA2C2 1.00800 H ! cyclopentane, thp aliphatic proton, CH2 -MASS 211 CC312C 12.01100 C ! tf2m CH1 -MASS 212 HCA1C2 1.00800 H ! tf2m aliphatic proton, CH1 -! Furanose atom types; erh 10/24/07 -MASS 213 OC3C51 15.99940 O ! furan ring oxygen -MASS 214 CC3152 12.01100 C ! furan ring carbon -MASS 215 CC3153 12.01100 C ! furan ring carbon -MASS 216 CC3251 12.01100 C ! furan ring carbon; C2 deoxy -MASS 217 CC3151 12.01100 C ! furan ring carbon -MASS 218 CC3051 12.01100 C ! furan ring carbon; C2 fructose -! pyranose derivatives -MASS 219 CC3062 12.01100 C ! C2 on NE5AC -MASS 220 CC3261 12.01100 C ! C3 on NE5AC -!dummy atom -!MASS 99 DUM 1.00800 H ! dummy atom - -!Added by sai for modelling phosphate -MASS 221 OC312 15.99940 O ! OH in PO3H (phosphate) || OHL in top_all27_lipid.rtf -MASS 222 OC30P 15.99940 O ! ester O in PO3H (phosphate) || OSL in top_all27_lipid.rtf -MASS 223 OC2DP 15.99940 O ! =0 in P03H (phosphate) || O2L in top_all27_lipid.rtf -MASS 224 PC 30.974000 P ! phosphorus || PL in top_all27_lipid.rtf -MASS 225 SC 32.060000 S ! Sulfate sulfur - -!pram, furanosyl linkages -MASS 226 CC312D 12.01100 C ! from CC322C; THF anomeric carbon -MASS 227 OC303 15.99940 O ! from OC301; linear ether in P1->F3 pyranose-furanose glycosidic linkage - -!ions -!MASS 111 SOD 22.989770 NA ! Sodium Ion -!MASS 112 CAL 40.080000 CA ! Calcium Ion - -AUTOGENERATE angles dihedrals -! DEFAults for patching FIRSt and LAST residues -DEFA FIRS NONE LAST NONE - -RESI AGLC 0.000 ! 4C1 alpha-D-glucose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4077 108.33 -123.34 103.67 1.1200 -IC O1 O5 *C1 C2 1.4077 108.39 -119.83 112.62 1.5516 -IC O2 C3 *C2 H2 1.4293 114.98 -108.39 100.80 1.0662 -IC O2 C1 *C2 C3 1.4293 117.26 -138.07 113.63 1.4880 -IC O3 C4 *C3 H3 1.4122 110.86 120.36 107.49 1.1219 -IC O3 C2 *C3 C4 1.4122 109.00 121.20 109.13 1.5315 -IC O4 C5 *C4 H4 1.4206 109.25 -124.20 109.65 1.1311 -IC O4 C3 *C4 C5 1.4206 103.58 -118.81 114.40 1.5087 -IC C6 O5 *C5 H5 1.4718 112.19 113.05 108.36 1.1212 -IC C6 C4 *C5 O5 1.4718 112.04 128.71 113.93 1.4175 -IC O6 H62 *C6 H61 1.3851 111.30 -112.76 100.96 1.1590 -IC O6 C5 *C6 H62 1.3851 110.28 -128.49 116.95 1.1067 -IC O5 C1 C2 C3 1.4351 112.62 51.83 113.63 1.4880 -IC C1 C2 C3 C4 1.5516 113.63 -48.48 109.13 1.5315 -IC C2 C3 C4 C5 1.4880 109.13 47.85 114.40 1.5087 -IC C3 C4 C5 O5 1.5315 114.40 -49.84 113.93 1.4175 -IC C4 C5 O5 C1 1.5087 113.93 51.43 114.13 1.4351 -IC C5 O5 C1 C2 1.4175 114.13 -51.82 112.62 1.5516 -IC C4 C5 C6 O6 1.5087 112.04 -173.06 110.28 1.3851 -IC O5 C1 O1 HO1 1.4351 108.39 47.62 101.41 0.9789 -IC C1 C2 O2 HO2 1.5516 117.26 -50.05 114.32 0.9181 -IC C2 C3 O3 HO3 1.4880 109.00 -28.48 103.99 0.9971 -IC C3 C4 O4 HO4 1.5315 103.58 55.55 110.36 0.9685 -IC C5 C6 O6 HO6 1.4718 110.28 -101.06 108.67 0.9667 -PATC FIRS NONE LAST NONE - -RESI BGLC 0.000 ! 4C1 beta-D-glucose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3899 110.90 120.10 104.58 1.0836 -IC O1 O5 *C1 C2 1.3899 108.62 122.10 110.88 1.5316 -IC O2 C3 *C2 H2 1.4594 108.12 -118.78 111.06 1.1375 -IC O2 C1 *C2 C3 1.4594 115.65 -125.60 113.28 1.4983 -IC O3 C4 *C3 H3 1.4071 113.48 122.06 103.39 1.0895 -IC O3 C2 *C3 C4 1.4071 108.48 124.18 109.26 1.5497 -IC O4 C5 *C4 H4 1.3940 111.12 -110.35 108.66 1.0857 -IC O4 C3 *C4 C5 1.3940 112.77 -129.39 115.62 1.5530 -IC C6 O5 *C5 H5 1.5597 111.17 120.85 110.98 1.1092 -IC C6 C4 *C5 O5 1.5597 109.90 122.92 110.30 1.4512 -IC O6 H62 *C6 H61 1.4589 116.11 -112.93 103.57 1.1467 -IC O6 C5 *C6 H62 1.4589 109.41 -135.95 118.22 1.0853 -IC O5 C1 C2 C3 1.4620 110.88 57.82 113.28 1.4983 -IC C1 C2 C3 C4 1.5316 113.28 -48.40 109.26 1.5497 -IC C2 C3 C4 C5 1.4983 109.26 45.07 115.62 1.5530 -IC C3 C4 C5 O5 1.5497 115.62 -49.19 110.30 1.4512 -IC C4 C5 O5 C1 1.5530 110.30 56.36 112.12 1.4620 -IC C5 O5 C1 C2 1.4512 112.12 -61.39 110.88 1.5316 -IC C4 C5 C6 O6 1.5530 109.90 -177.46 109.41 1.4589 -IC O5 C1 O1 HO1 1.4620 108.62 72.25 106.48 0.9328 -IC C1 C2 O2 HO2 1.5316 115.65 135.41 116.81 0.9527 -IC C2 C3 O3 HO3 1.4983 108.48 -71.46 120.86 0.9441 -IC C3 C4 O4 HO4 1.5497 112.77 47.45 109.31 0.9911 -IC C5 C6 O6 HO6 1.5597 109.41 -54.60 118.82 0.95210 -PATC FIRS NONE LAST NONE - -RESI AALT 0.000 ! 4C1 alpha-D-altrose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4059 109.84 -116.86 107.03 1.0749 -IC O1 O5 *C1 C2 1.4059 106.65 -124.27 118.28 1.5314 -IC O2 C3 *C2 H2 1.4540 106.08 123.94 116.41 1.0734 -IC O2 C1 *C2 C3 1.4540 108.11 116.16 111.37 1.4724 -IC O3 C4 *C3 H3 1.4262 116.38 -115.23 108.33 1.1702 -IC O3 C2 *C3 C4 1.4262 108.86 -129.67 111.42 1.4998 -IC O4 C5 *C4 H4 1.4250 108.92 -122.02 114.73 1.1508 -IC O4 C3 *C4 C5 1.4250 103.39 -116.89 111.54 1.4873 -IC C6 O5 *C5 H5 1.5191 108.29 117.76 108.02 1.1275 -IC C6 C4 *C5 O5 1.5191 112.49 120.64 109.76 1.4455 -IC O6 H62 *C6 H61 1.3863 101.25 -112.12 102.65 1.1299 -IC O6 C5 *C6 H62 1.3863 110.53 -110.40 108.93 1.1288 -IC O5 C1 C2 C3 1.4181 118.28 41.70 111.37 1.4724 -IC C1 C2 C3 C4 1.5314 111.37 -43.82 111.42 1.4998 -IC C2 C3 C4 C5 1.4724 111.42 56.21 111.54 1.4873 -IC C3 C4 C5 O5 1.4998 111.54 -61.84 109.76 1.4455 -IC C4 C5 O5 C1 1.4873 109.76 56.28 111.65 1.4181 -IC C5 O5 C1 C2 1.4455 111.65 -47.85 118.28 1.5314 -IC C4 C5 C6 O6 1.4873 112.49 178.99 110.53 1.3863 -IC O5 C1 O1 HO1 1.4181 106.65 56.46 100.91 0.9422 -IC C1 C2 O2 HO2 1.5314 108.11 -153.83 113.21 1.0131 -IC C2 C3 O3 HO3 1.4724 108.86 164.64 101.47 0.9893 -IC C3 C4 O4 HO4 1.4998 103.39 -131.59 111.45 0.9477 -IC C5 C6 O6 HO6 1.5191 110.53 -85.80 108.22 0.9698 -PATC FIRS NONE LAST NONE - -RESI BALT 0.000 ! 4C1 beta-D-altrose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4318 113.28 122.84 113.44 1.1912 -IC O1 O5 *C1 C2 1.4318 98.01 118.50 110.22 1.4937 -IC O2 C3 *C2 H2 1.4452 105.69 112.57 107.58 1.1287 -IC O2 C1 *C2 C3 1.4452 118.30 118.45 106.22 1.4707 -IC O3 C4 *C3 H3 1.4161 116.67 -116.77 107.70 1.1602 -IC O3 C2 *C3 C4 1.4161 109.34 -129.39 110.06 1.5310 -IC O4 C5 *C4 H4 1.4041 109.84 -121.00 103.00 1.1380 -IC O4 C3 *C4 C5 1.4041 106.00 -121.86 115.49 1.5108 -IC C6 O5 *C5 H5 1.4772 112.24 122.31 107.27 1.0848 -IC C6 C4 *C5 O5 1.4772 110.66 124.06 109.24 1.4004 -IC O6 H62 *C6 H61 1.4160 113.83 -126.41 115.87 1.1685 -IC O6 C5 *C6 H62 1.4160 108.88 -122.00 104.54 1.1002 -IC O5 C1 C2 C3 1.4644 110.22 65.02 106.22 1.4707 -IC C1 C2 C3 C4 1.4937 106.22 -56.25 110.06 1.5310 -IC C2 C3 C4 C5 1.4707 110.06 49.69 115.49 1.5108 -IC C3 C4 C5 O5 1.5310 115.49 -46.27 109.24 1.4004 -IC C4 C5 O5 C1 1.5108 109.24 53.35 112.97 1.4644 -IC C5 O5 C1 C2 1.4004 112.97 -65.99 110.22 1.4937 -IC C4 C5 C6 O6 1.5108 110.66 -172.71 108.88 1.4160 -IC O5 C1 O1 HO1 1.4644 98.01 -48.09 108.23 0.9538 -IC C1 C2 O2 HO2 1.4937 118.30 -74.78 103.83 0.9777 -IC C2 C3 O3 HO3 1.4707 109.34 106.07 116.48 0.9998 -IC C3 C4 O4 HO4 1.5310 106.00 -43.64 106.03 0.9690 -IC C5 C6 O6 HO6 1.4772 108.88 -129.43 110.69 0.9739 -PATC FIRS NONE LAST NONE - -RESI AALL 0.000 ! 4C1 alpha-D-allose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / \ / -GROU ! C4 C1 -ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4098 110.83 -123.55 103.31 1.1208 -IC O1 O5 *C1 C2 1.4098 109.08 -122.35 110.92 1.5564 -IC O2 C3 *C2 H2 1.4479 114.09 -105.38 102.92 1.0648 -IC O2 C1 *C2 C3 1.4479 116.87 -135.18 112.80 1.4510 -IC O3 C4 *C3 H3 1.4756 113.82 -112.82 103.37 1.1328 -IC O3 C2 *C3 C4 1.4756 109.58 -126.87 111.42 1.5452 -IC O4 C5 *C4 H4 1.4147 111.32 -125.80 108.92 1.1328 -IC O4 C3 *C4 C5 1.4147 105.29 -121.63 112.88 1.5179 -IC C6 O5 *C5 H5 1.4813 111.46 111.89 106.04 1.1158 -IC C6 C4 *C5 O5 1.4813 113.62 129.33 114.16 1.4217 -IC O6 H62 *C6 H61 1.4254 104.77 -121.62 104.03 1.1216 -IC O6 C5 *C6 H62 1.4254 111.38 -121.22 118.00 1.1175 -IC O5 C1 C2 C3 1.4402 110.92 54.57 112.80 1.4510 -IC C1 C2 C3 C4 1.5564 112.80 -50.62 111.42 1.5452 -IC C2 C3 C4 C5 1.4510 111.42 46.53 112.88 1.5179 -IC C3 C4 C5 O5 1.5452 112.88 -46.19 114.16 1.4217 -IC C4 C5 O5 C1 1.5179 114.16 51.39 114.72 1.4402 -IC C5 O5 C1 C2 1.4217 114.72 -54.00 110.92 1.5564 -IC C4 C5 C6 O6 1.5179 113.62 -59.78 111.38 1.4254 -IC O5 C1 O1 HO1 1.4402 109.08 58.48 102.60 0.9806 -IC C1 C2 O2 HO2 1.5564 116.87 -119.27 106.08 0.9438 -IC C2 C3 O3 HO3 1.4510 109.58 -29.18 102.05 0.9525 -IC C3 C4 O4 HO4 1.5452 105.29 -22.81 109.42 0.9570 -IC C5 C6 O6 HO6 1.4813 111.38 63.12 111.98 0.9972 -PATC FIRS NONE LAST NONE - -RESI BALL 0.000 ! 4C1 beta-D-allose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / \ / -GROU ! C4 C1 -ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4195 111.04 124.25 111.51 1.1174 -IC O1 O5 *C1 C2 1.4195 102.62 117.00 107.12 1.4947 -IC O2 C3 *C2 H2 1.4041 113.70 -121.08 106.92 1.2090 -IC O2 C1 *C2 C3 1.4041 113.52 -125.56 106.07 1.5053 -IC O3 C4 *C3 H3 1.3756 114.59 -114.99 112.58 1.0991 -IC O3 C2 *C3 C4 1.3756 110.80 -130.25 113.12 1.4926 -IC O4 C5 *C4 H4 1.4086 116.22 -115.71 106.93 1.0762 -IC O4 C3 *C4 C5 1.4086 108.71 -128.79 110.69 1.5002 -IC C6 O5 *C5 H5 1.4986 113.17 117.77 109.71 1.1598 -IC C6 C4 *C5 O5 1.4986 111.00 125.30 108.99 1.4520 -IC O6 H62 *C6 H61 1.3973 108.34 -115.37 109.69 1.0887 -IC O6 C5 *C6 H62 1.3973 111.64 -118.40 107.03 1.1034 -IC O5 C1 C2 C3 1.3963 107.12 63.98 106.07 1.5053 -IC C1 C2 C3 C4 1.4947 106.07 -56.87 113.12 1.4926 -IC C2 C3 C4 C5 1.5053 113.12 50.62 110.69 1.5002 -IC C3 C4 C5 O5 1.4926 110.69 -49.08 108.99 1.4520 -IC C4 C5 O5 C1 1.5002 108.99 61.15 112.84 1.3963 -IC C5 O5 C1 C2 1.4520 112.84 -69.50 107.12 1.4947 -IC C4 C5 C6 O6 1.5002 111.00 -67.09 111.64 1.3973 -IC O5 C1 O1 HO1 1.3963 102.62 -59.81 110.50 0.9588 -IC C1 C2 O2 HO2 1.4947 113.52 75.20 110.55 0.9684 -IC C2 C3 O3 HO3 1.5053 110.80 54.33 102.92 0.9436 -IC C3 C4 O4 HO4 1.4926 108.71 -37.98 105.06 0.9792 -IC C5 C6 O6 HO6 1.4986 111.64 43.65 106.81 0.9783 -PATC FIRS NONE LAST NONE - -RESI AGAL 0.000 ! 4C1 alpha-D-galactose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3865 108.93 -123.99 104.38 1.1081 -IC O1 O5 *C1 C2 1.3865 108.96 -118.67 108.85 1.5226 -IC O2 C3 *C2 H2 1.4411 111.34 -110.11 102.47 1.1187 -IC O2 C1 *C2 C3 1.4411 115.23 -135.16 118.19 1.4969 -IC O3 C4 *C3 H3 1.4266 109.02 118.09 104.61 1.1300 -IC O3 C2 *C3 C4 1.4266 116.32 123.96 109.32 1.5156 -IC O4 C5 *C4 H4 1.4233 107.75 119.05 111.86 1.0818 -IC O4 C3 *C4 C5 1.4233 111.62 121.16 112.36 1.4931 -IC C6 O5 *C5 H5 1.5325 113.82 109.66 108.87 1.1501 -IC C6 C4 *C5 O5 1.5325 115.44 135.15 114.56 1.4252 -IC O6 H62 *C6 H61 1.4421 111.00 -121.63 104.24 1.1078 -IC O6 C5 *C6 H62 1.4421 112.98 -123.79 108.85 1.1420 -IC O5 C1 C2 C3 1.4134 108.85 48.90 118.19 1.4969 -IC C1 C2 C3 C4 1.5226 118.19 -46.22 109.32 1.5156 -IC C2 C3 C4 C5 1.4969 109.32 44.65 112.36 1.4931 -IC C3 C4 C5 O5 1.5156 112.36 -50.65 114.56 1.4252 -IC C4 C5 O5 C1 1.4931 114.56 55.65 115.64 1.4134 -IC C5 O5 C1 C2 1.4252 115.64 -51.39 108.85 1.5226 -IC C4 C5 C6 O6 1.4931 115.44 65.25 112.98 1.4421 -IC O5 C1 O1 HO1 1.4134 108.96 63.08 109.87 0.9758 -IC C1 C2 O2 HO2 1.5226 115.23 -42.41 115.36 0.9113 -IC C2 C3 O3 HO3 1.4969 116.32 -21.70 115.24 0.9926 -IC C3 C4 O4 HO4 1.5156 111.62 -23.31 104.57 0.9949 -IC C5 C6 O6 HO6 1.5325 112.98 -45.14 110.63 0.9762 -PATC FIRS NONE LAST NONE - -RESI BGAL 0.000 ! 4C1 beta-D-galactose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3474 106.42 116.51 115.09 1.1438 -IC O1 O5 *C1 C2 1.3474 104.56 115.77 113.93 1.5410 -IC O2 C3 *C2 H2 1.4631 108.10 -121.28 108.50 1.1329 -IC O2 C1 *C2 C3 1.4631 114.38 -122.04 110.23 1.4726 -IC O3 C4 *C3 H3 1.4614 112.11 123.20 113.19 1.1731 -IC O3 C2 *C3 C4 1.4614 110.41 123.80 109.34 1.5276 -IC O4 C5 *C4 H4 1.4408 117.10 124.69 105.11 1.1036 -IC O4 C3 *C4 C5 1.4408 108.63 126.45 105.69 1.5707 -IC C6 O5 *C5 H5 1.5525 105.55 121.59 108.44 1.0948 -IC C6 C4 *C5 O5 1.5525 109.96 114.62 107.87 1.4748 -IC O6 H62 *C6 H61 1.4039 115.08 -121.25 107.51 1.1562 -IC O6 C5 *C6 H62 1.4039 111.39 -123.55 102.46 1.1003 -IC O5 C1 C2 C3 1.3914 113.93 52.67 110.23 1.4726 -IC C1 C2 C3 C4 1.5410 110.23 -56.55 109.34 1.5276 -IC C2 C3 C4 C5 1.4726 109.34 62.95 105.69 1.5707 -IC C3 C4 C5 O5 1.5276 105.69 -63.57 107.87 1.4748 -IC C4 C5 O5 C1 1.5707 107.87 61.04 112.05 1.3914 -IC C5 O5 C1 C2 1.4748 112.05 -55.18 113.93 1.5410 -IC C4 C5 C6 O6 1.5707 109.96 47.46 111.39 1.4039 -IC O5 C1 O1 HO1 1.3914 104.56 47.03 104.25 0.9837 -IC C1 C2 O2 HO2 1.5410 114.38 86.78 105.57 0.9458 -IC C2 C3 O3 HO3 1.4726 110.41 -41.42 104.34 0.9789 -IC C3 C4 O4 HO4 1.5276 108.63 -53.94 107.01 0.9519 -IC C5 C6 O6 HO6 1.5525 111.39 -11.52 102.88 0.9548 -PATC FIRS NONE LAST NONE - -RESI AGUL 0.000 ! 4C1 alpha-D-gulose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / \ / -GROU ! C4 C1 -ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / OH1-H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3730 109.13 -114.32 110.17 1.0759 -IC O1 O5 *C1 C2 1.3730 110.11 -124.26 115.65 1.5446 -IC O2 C3 *C2 H2 1.4253 116.11 -117.13 110.47 1.1056 -IC O2 C1 *C2 C3 1.4253 116.42 -134.99 110.24 1.4821 -IC O3 C4 *C3 H3 1.4366 112.23 -118.25 111.07 1.1689 -IC O3 C2 *C3 C4 1.4366 110.15 -125.94 112.38 1.4818 -IC O4 C5 *C4 H4 1.4291 112.18 115.14 108.47 1.1681 -IC O4 C3 *C4 C5 1.4291 107.17 123.89 112.71 1.4952 -IC C6 O5 *C5 H5 1.5584 110.62 116.21 108.29 1.1257 -IC C6 C4 *C5 O5 1.5584 110.85 124.27 112.26 1.4186 -IC O6 H62 *C6 H61 1.3799 102.93 -113.47 106.66 1.1307 -IC O6 C5 *C6 H62 1.3799 111.99 -112.02 106.89 1.1210 -IC O5 C1 C2 C3 1.4591 115.65 47.62 110.24 1.4821 -IC C1 C2 C3 C4 1.5446 110.24 -46.69 112.38 1.4818 -IC C2 C3 C4 C5 1.4821 112.38 52.71 112.71 1.4952 -IC C3 C4 C5 O5 1.4818 112.71 -57.13 112.26 1.4186 -IC C4 C5 O5 C1 1.4952 112.26 55.40 110.94 1.4591 -IC C5 O5 C1 C2 1.4186 110.94 -52.14 115.65 1.5446 -IC C4 C5 C6 O6 1.4952 110.85 -166.43 111.99 1.3799 -IC O5 C1 O1 HO1 1.4591 110.11 -74.56 109.17 0.9540 -IC C1 C2 O2 HO2 1.5446 116.42 -66.49 108.06 0.9292 -IC C2 C3 O3 HO3 1.4821 110.15 105.79 106.12 0.9949 -IC C3 C4 O4 HO4 1.4818 107.17 79.28 112.61 0.9495 -IC C5 C6 O6 HO6 1.5584 111.99 -91.22 109.74 0.9787 -PATC FIRS NONE LAST NONE - -RESI BGUL 0.000 ! 4C1 beta-D-gulose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / \ / -GROU ! C4 C1 -ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3825 109.34 125.34 110.63 1.1765 -IC O1 O5 *C1 C2 1.3825 105.20 119.53 113.55 1.5176 -IC O2 C3 *C2 H2 1.4360 113.17 -113.77 111.02 1.1213 -IC O2 C1 *C2 C3 1.4360 116.61 -130.62 110.04 1.5067 -IC O3 C4 *C3 H3 1.4253 112.90 -120.39 107.67 1.1673 -IC O3 C2 *C3 C4 1.4253 109.69 -125.40 110.93 1.5032 -IC O4 C5 *C4 H4 1.3908 113.46 123.34 110.19 1.1566 -IC O4 C3 *C4 C5 1.3908 108.13 124.77 110.57 1.4791 -IC C6 O5 *C5 H5 1.5276 112.58 118.28 105.66 1.1232 -IC C6 C4 *C5 O5 1.5276 110.58 124.45 109.25 1.4518 -IC O6 H62 *C6 H61 1.3660 102.24 -115.00 103.17 1.1275 -IC O6 C5 *C6 H62 1.3660 111.24 -112.09 109.18 1.1265 -IC O5 C1 C2 C3 1.4490 113.55 50.27 110.04 1.5067 -IC C1 C2 C3 C4 1.5176 110.04 -50.09 110.93 1.5032 -IC C2 C3 C4 C5 1.5067 110.93 57.08 110.57 1.4791 -IC C3 C4 C5 O5 1.5032 110.57 -61.38 109.25 1.4518 -IC C4 C5 O5 C1 1.4791 109.25 60.60 111.35 1.4490 -IC C5 O5 C1 C2 1.4518 111.35 -56.04 113.55 1.5176 -IC C4 C5 C6 O6 1.4791 110.58 -176.59 111.24 1.3660 -IC O5 C1 O1 HO1 1.4490 105.20 171.60 108.75 0.9716 -IC C1 C2 O2 HO2 1.5176 116.61 -127.96 107.98 0.9472 -IC C2 C3 O3 HO3 1.5067 109.69 130.39 105.07 1.0055 -IC C3 C4 O4 HO4 1.5032 108.13 82.45 111.30 0.9602 -IC C5 C6 O6 HO6 1.5276 111.24 -97.14 109.20 0.9823 -PATC FIRS NONE LAST NONE - -RESI AIDO 0.000 ! 4C1 alpha-D-idose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4030 110.70 -118.01 108.88 1.1054 -IC O1 O5 *C1 C2 1.4030 109.49 -123.53 112.49 1.5064 -IC O2 C3 *C2 H2 1.4727 106.55 115.47 118.67 1.1042 -IC O2 C1 *C2 C3 1.4727 114.02 119.04 109.20 1.5200 -IC O3 C4 *C3 H3 1.3943 115.01 -112.29 105.01 1.1238 -IC O3 C2 *C3 C4 1.3943 110.14 -129.45 112.14 1.4804 -IC O4 C5 *C4 H4 1.3892 107.94 119.64 111.65 1.0936 -IC O4 C3 *C4 C5 1.3892 112.33 120.17 109.88 1.5085 -IC C6 O5 *C5 H5 1.4888 112.14 120.03 112.38 1.1256 -IC C6 C4 *C5 O5 1.4888 110.66 126.55 112.81 1.4342 -IC O6 H62 *C6 H61 1.4374 107.23 -124.60 117.65 1.1136 -IC O6 C5 *C6 H62 1.4374 109.49 -113.02 101.29 1.1194 -IC O5 C1 C2 C3 1.3559 112.49 54.93 109.20 1.5200 -IC C1 C2 C3 C4 1.5064 109.20 -52.86 112.14 1.4804 -IC C2 C3 C4 C5 1.5200 112.14 51.12 109.88 1.5085 -IC C3 C4 C5 O5 1.4804 109.88 -50.48 112.81 1.4342 -IC C4 C5 O5 C1 1.5085 112.81 54.91 114.73 1.3559 -IC C5 O5 C1 C2 1.4342 114.73 -57.05 112.49 1.5064 -IC C4 C5 C6 O6 1.5085 110.66 -162.82 109.49 1.4374 -IC O5 C1 O1 HO1 1.3559 109.49 56.20 106.74 0.9610 -IC C1 C2 O2 HO2 1.5064 114.02 -149.77 114.21 1.0133 -IC C2 C3 O3 HO3 1.5200 110.14 -41.24 109.63 0.9224 -IC C3 C4 O4 HO4 1.4804 112.33 55.76 112.56 0.9964 -IC C5 C6 O6 HO6 1.4888 109.49 -121.61 102.80 0.9533 -PATC FIRS NONE LAST NONE - - -RESI BIDO 0.000 ! 4C1 beta-D-idose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO2 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3628 112.08 120.79 108.00 1.1750 -IC O1 O5 *C1 C2 1.3628 106.67 125.22 115.43 1.5202 -IC O2 C3 *C2 H2 1.4093 107.12 113.85 108.43 1.1113 -IC O2 C1 *C2 C3 1.4093 114.99 119.35 107.74 1.5055 -IC O3 C4 *C3 H3 1.4194 112.06 -119.21 105.92 1.1298 -IC O3 C2 *C3 C4 1.4194 109.82 -123.13 109.02 1.5258 -IC O4 C5 *C4 H4 1.3936 112.11 114.28 108.15 1.0879 -IC O4 C3 *C4 C5 1.3936 107.61 126.57 116.15 1.4852 -IC C6 O5 *C5 H5 1.4598 110.36 116.44 107.74 1.1268 -IC C6 C4 *C5 O5 1.4598 114.14 127.04 112.82 1.4371 -IC O6 H62 *C6 H61 1.3728 112.75 -114.37 102.31 1.1593 -IC O6 C5 *C6 H62 1.3728 111.22 -129.49 114.76 1.1023 -IC O5 C1 C2 C3 1.4409 115.43 58.58 107.74 1.5055 -IC C1 C2 C3 C4 1.5202 107.74 -52.96 109.02 1.5258 -IC C2 C3 C4 C5 1.5055 109.02 51.16 116.15 1.4852 -IC C3 C4 C5 O5 1.5258 116.15 -47.54 112.82 1.4371 -IC C4 C5 O5 C1 1.4852 112.82 47.40 112.38 1.4409 -IC C5 O5 C1 C2 1.4371 112.38 -55.49 115.43 1.5202 -IC C4 C5 C6 O6 1.4852 114.14 -162.57 111.22 1.3728 -IC O5 C1 O1 HO1 1.4409 106.67 -44.97 112.65 0.9677 -IC C1 C2 O2 HO2 1.5202 114.99 -80.74 113.28 0.9808 -IC C2 C3 O3 HO3 1.5055 109.82 106.91 109.96 0.9958 -IC C3 C4 O4 HO4 1.5258 107.61 51.84 98.03 0.9995 -IC C5 C6 O6 HO6 1.4598 111.22 -138.12 110.40 0.9879 -PATC FIRS NONE LAST NONE - - -RESI AMAN 0.000 ! 4C1 alpha-D-mannose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / -GROU ! C4 | | C1 -ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3975 110.50 -118.09 109.89 1.1050 -IC O1 O5 *C1 C2 1.3975 108.93 -123.71 113.70 1.4876 -IC O2 C3 *C2 H2 1.4750 107.62 114.46 115.21 1.1022 -IC O2 C1 *C2 C3 1.4750 114.83 120.80 109.00 1.5586 -IC O3 C4 *C3 H3 1.4261 109.30 119.59 108.95 1.1150 -IC O3 C2 *C3 C4 1.4261 109.19 118.55 107.65 1.5049 -IC O4 C5 *C4 H4 1.3887 107.72 -127.19 110.85 1.1254 -IC O4 C3 *C4 C5 1.3887 108.42 -117.81 110.46 1.5035 -IC C6 O5 *C5 H5 1.4825 112.02 117.79 109.03 1.1288 -IC C6 C4 *C5 O5 1.4825 112.70 127.52 112.13 1.4375 -IC O6 H62 *C6 H61 1.4292 107.96 -123.56 113.24 1.1140 -IC O6 C5 *C6 H62 1.4292 109.39 -114.45 102.63 1.1098 -IC O5 C1 C2 C3 1.3632 113.70 56.64 109.00 1.5586 -IC C1 C2 C3 C4 1.4876 109.00 -56.11 107.65 1.5049 -IC C2 C3 C4 C5 1.5586 107.65 55.76 110.46 1.5035 -IC C3 C4 C5 O5 1.5049 110.46 -54.16 112.13 1.4375 -IC C4 C5 O5 C1 1.5035 112.13 53.40 114.61 1.3632 -IC C5 O5 C1 C2 1.4375 114.61 -55.52 113.70 1.4876 -IC C4 C5 C6 O6 1.5035 112.70 -173.75 109.39 1.4292 -IC O5 C1 O1 HO1 1.3632 108.93 53.42 107.62 0.9615 -IC C1 C2 O2 HO2 1.4876 114.83 -137.09 114.41 1.0113 -IC C2 C3 O3 HO3 1.5586 109.19 60.11 113.74 0.9944 -IC C3 C4 O4 HO4 1.5049 108.42 42.16 103.57 0.9552 -IC C5 C6 O6 HO6 1.4825 109.39 -84.75 103.86 0.9396 -PATC FIRS NONE LAST NONE - - -RESI BMAN 0.000 ! 4C1 beta-D-mannose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / -GROU ! C4 | | C1 -ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4147 114.01 123.87 115.47 1.1241 -IC O1 O5 *C1 C2 1.4147 102.76 121.94 110.36 1.5194 -IC O2 C3 *C2 H2 1.4714 110.16 123.24 108.47 1.1051 -IC O2 C1 *C2 C3 1.4714 114.57 122.69 107.36 1.5071 -IC O3 C4 *C3 H3 1.3878 111.68 114.99 113.62 1.1108 -IC O3 C2 *C3 C4 1.3878 109.74 124.46 111.76 1.5071 -IC O4 C5 *C4 H4 1.3992 108.74 -119.41 104.60 1.1086 -IC O4 C3 *C4 C5 1.3992 114.29 -123.16 110.67 1.5450 -IC C6 O5 *C5 H5 1.5345 108.55 116.69 108.96 1.0801 -IC C6 C4 *C5 O5 1.5345 111.73 122.98 113.28 1.4134 -IC O6 H62 *C6 H61 1.4228 107.34 -116.56 114.05 1.1041 -IC O6 C5 *C6 H62 1.4228 116.50 -120.25 107.28 1.1156 -IC O5 C1 C2 C3 1.4381 110.36 63.05 107.36 1.5071 -IC C1 C2 C3 C4 1.5194 107.36 -55.99 111.76 1.5071 -IC C2 C3 C4 C5 1.5071 111.76 49.25 110.67 1.5450 -IC C3 C4 C5 O5 1.5071 110.67 -49.18 113.28 1.4134 -IC C4 C5 O5 C1 1.5450 113.28 56.65 110.70 1.4381 -IC C5 O5 C1 C2 1.4134 110.70 -64.29 110.36 1.5194 -IC C4 C5 C6 O6 1.5450 111.73 -168.80 116.50 1.4228 -IC O5 C1 O1 HO1 1.4381 102.76 -14.89 110.00 0.9891 -IC C1 C2 O2 HO2 1.5194 114.57 -31.81 104.69 0.9864 -IC C2 C3 O3 HO3 1.5071 109.74 46.67 101.47 0.9688 -IC C3 C4 O4 HO4 1.5071 114.29 42.72 117.62 0.9726 -IC C5 C6 O6 HO6 1.5345 116.50 -62.83 105.97 0.9733 -PATC FIRS NONE LAST NONE - - -RESI ATAL 0.000 ! 4C1 alpha-D-talose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / -GROU ! C4 | | C1 -ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4221 107.55 -121.04 103.18 1.1260 -IC O1 O5 *C1 C2 1.4221 108.10 -120.96 116.21 1.5424 -IC O2 C3 *C2 H2 1.4492 108.99 111.12 111.71 1.1130 -IC O2 C1 *C2 C3 1.4492 110.19 121.38 111.84 1.4843 -IC O3 C4 *C3 H3 1.4110 114.05 118.54 103.93 1.1185 -IC O3 C2 *C3 C4 1.4110 111.20 126.43 108.81 1.5416 -IC O4 C5 *C4 H4 1.3621 111.29 117.93 107.00 1.0823 -IC O4 C3 *C4 C5 1.3621 110.03 125.60 113.70 1.5072 -IC C6 O5 *C5 H5 1.5017 109.27 111.35 106.33 1.1114 -IC C6 C4 *C5 O5 1.5017 116.34 129.67 115.09 1.4356 -IC O6 H62 *C6 H61 1.4386 106.14 -124.99 106.59 1.1207 -IC O6 C5 *C6 H62 1.4386 110.98 -119.80 114.03 1.1369 -IC O5 C1 C2 C3 1.4303 116.21 51.66 111.84 1.4843 -IC C1 C2 C3 C4 1.5424 111.84 -50.94 108.81 1.5416 -IC C2 C3 C4 C5 1.4843 108.81 51.41 113.70 1.5072 -IC C3 C4 C5 O5 1.5416 113.70 -49.51 115.09 1.4356 -IC C4 C5 O5 C1 1.5072 115.09 46.15 113.29 1.4303 -IC C5 O5 C1 C2 1.4356 113.29 -47.30 116.21 1.5424 -IC C4 C5 C6 O6 1.5072 116.34 63.06 110.98 1.4386 -IC O5 C1 O1 HO1 1.4303 108.10 62.34 103.18 0.9787 -IC C1 C2 O2 HO2 1.5424 110.19 97.32 103.39 0.9815 -IC C2 C3 O3 HO3 1.4843 111.20 60.87 105.69 0.9861 -IC C3 C4 O4 HO4 1.5416 110.03 150.82 103.42 0.9772 -IC C5 C6 O6 HO6 1.5017 110.98 78.75 112.42 0.9516 -PATC FIRS NONE LAST NONE - - -RESI BTAL 0.000 ! 4C1 beta-D-talose - ! -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 HO2 \ / -GROU ! C4 | | C1 -ATOM C2 CC3161 0.140 ! / \ O3 O2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3889 106.87 117.83 101.80 1.1309 -IC O1 O5 *C1 C2 1.3889 112.84 124.25 116.58 1.5618 -IC O2 C3 *C2 H2 1.4489 109.20 113.88 114.91 1.1114 -IC O2 C1 *C2 C3 1.4489 112.96 121.77 109.28 1.5591 -IC O3 C4 *C3 H3 1.4529 113.77 116.04 109.93 1.1125 -IC O3 C2 *C3 C4 1.4529 112.93 125.64 106.60 1.5550 -IC O4 C5 *C4 H4 1.4470 115.26 126.65 112.14 1.0859 -IC O4 C3 *C4 C5 1.4470 108.47 129.11 113.03 1.6431 -IC C6 O5 *C5 H5 1.5283 109.17 120.52 109.23 1.1154 -IC C6 C4 *C5 O5 1.5283 113.70 121.95 108.88 1.4584 -IC O6 H62 *C6 H61 1.4345 107.01 -118.66 112.81 1.1184 -IC O6 C5 *C6 H62 1.4345 113.18 -117.75 107.19 1.0553 -IC O5 C1 C2 C3 1.4104 116.58 57.36 109.28 1.5591 -IC C1 C2 C3 C4 1.5618 109.28 -53.96 106.60 1.5550 -IC C2 C3 C4 C5 1.5591 106.60 55.67 113.03 1.6431 -IC C3 C4 C5 O5 1.5550 113.03 -54.67 108.88 1.4584 -IC C4 C5 O5 C1 1.6431 108.88 52.47 113.48 1.4104 -IC C5 O5 C1 C2 1.4584 113.48 -57.26 116.58 1.5618 -IC C4 C5 C6 O6 1.6431 113.70 53.91 113.18 1.4345 -IC O5 C1 O1 HO1 1.4104 112.84 72.22 102.95 0.9977 -IC C1 C2 O2 HO2 1.5618 112.96 75.45 111.93 0.9813 -IC C2 C3 O3 HO3 1.5591 112.93 50.13 113.60 0.9452 -IC C3 C4 O4 HO4 1.5550 108.47 171.51 110.20 0.9652 -IC C5 C6 O6 HO6 1.5283 113.18 80.67 113.04 0.9869 -PATC FIRS NONE LAST NONE - -! hexopyranose analogs - -RESI AXYL 0.000 ! alpha-D-xylose (a-glucose w/o exocyclic moiety) og - ! -GROU ! -ATOM C1 CC3162 0.340 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! H52 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3263 0.020 ! H51-C5---O5 -ATOM H51 HCA2 0.090 ! H4 / \ H1 -ATOM H52 HCA2 0.090 ! \ / HO3 \ / -ATOM O5 OC3C61 -0.400 ! C4 | C1 -GROU ! / \ O3 H2 / \ -ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 -ATOM H2 HCA1 0.090 ! C3---C2 -ATOM O2 OC311 -0.650 ! | | -ATOM HO2 HCP1 0.420 ! H3 O2-HO2 -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 -IC H52 O5 *C5 H51 1.0900 105.42 117.88 109.66 1.0926 -IC H52 C4 *C5 O5 1.0900 112.84 117.26 109.77 1.4384 -IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 -IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 -PATC FIRS NONE LAST NONE - -RESI BXYL 0.000 ! beta-D-xylose (b-glucose w/o exocyclic moiety) og - ! -GROU ! -ATOM C1 CC3162 0.340 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! H52 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3263 0.020 ! H51-C5---O5 -ATOM H51 HCA2 0.090 ! H4 / \ O1-HO1 -ATOM H52 HCA2 0.090 ! \ / HO3 \ / -ATOM O5 OC3C61 -0.400 ! C4 | C1 -GROU ! / \ O3 H2 / \ -ATOM C2 CC3161 0.140 ! HO4-O4 \| | / H1 -ATOM H2 HCA1 0.090 ! C3---C2 -ATOM O2 OC311 -0.650 ! | | -ATOM HO2 HCP1 0.420 ! H3 O2-HO2 -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H51 C5 H52 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 -IC H52 O5 *C5 H51 1.0900 105.42 117.88 109.66 1.0926 -IC H52 C4 *C5 O5 1.0900 112.84 117.26 109.77 1.4384 -IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 -IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 -PATC FIRS NONE LAST NONE - -RESI AFUC 0.000 ! alpha-L-fucose - ! -GROU ! -ATOM C1 CC3162 0.340 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! H5 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! C5---O5 -ATOM H5 HCA1 0.090 ! H4 /| \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / C6 HO2 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC331 -0.270 -ATOM H61 HCA3 0.090 -ATOM H62 HCA3 0.090 -ATOM H63 HCA3 0.090 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 H63 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 110.99 116.97 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 123.77 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 108.29 -120.00 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 -120.00 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 -IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 -IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 -IC H63 H62 *C6 H61 1.0900 111.42 118.10 108.62 1.0873 -IC H63 C5 *C6 H62 1.0900 111.44 123.18 108.72 1.0943 -IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 -IC C4 C5 C6 H63 1.5171 112.84 -60.00 111.44 1.0900 -IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 60.00 105.89 0.9645 -PATC FIRS NONE LAST NONE - -RESI BFUC 0.000 ! beta-L-fucose - ! -GROU ! -ATOM C1 CC3162 0.340 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! H5 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! C5---O5 -ATOM H5 HCA1 0.090 ! H4 /| \ H1 -ATOM O5 OC3C61 -0.400 ! \ / C6 HO2 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ H3 O2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 H2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC331 -0.270 -ATOM H61 HCA3 0.090 -ATOM H62 HCA3 0.090 -ATOM H63 HCA3 0.090 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 H63 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 110.99 116.97 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 123.77 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 108.29 -120.00 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 -120.00 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 -IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 -IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 -IC H63 H62 *C6 H61 1.0900 111.42 118.10 108.62 1.0873 -IC H63 C5 *C6 H62 1.0900 111.44 123.18 108.72 1.0943 -IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 -IC C4 C5 C6 H63 1.5171 112.84 -60.00 111.44 1.0900 -IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 60.00 105.89 0.9645 -PATC FIRS NONE LAST NONE - - -RESI ARHM 0.000 ! alpha-L-rhamnose - ! -GROU ! -ATOM C1 CC3162 0.340 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! H5 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 /| \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / C6 \ / -GROU ! C4 C1 -ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC331 -0.270 -ATOM H61 HCA3 0.090 -ATOM H62 HCA3 0.090 -ATOM H63 HCA3 0.090 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 H63 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3944 113.12 113.32 113.54 1.0931 -IC O1 O5 *C1 C2 1.3944 105.17 121.89 109.59 1.4844 -IC O2 C3 *C2 H2 1.4612 106.71 -126.02 112.57 1.1816 -IC O2 C1 *C2 C3 1.4612 109.67 -117.56 110.83 1.4609 -IC O3 C4 *C3 H3 1.4249 115.14 -115.25 103.02 1.1148 -IC O3 C2 *C3 C4 1.4249 110.80 -128.44 109.99 1.5307 -IC O4 C5 *C4 H4 1.4184 113.92 119.20 107.62 1.0892 -IC O4 C3 *C4 C5 1.4184 109.75 125.32 108.89 1.5190 -IC C6 O5 *C5 H5 1.4678 111.82 -109.89 114.96 1.1578 -IC C6 C4 *C5 O5 1.4678 113.08 -124.54 108.34 1.3672 -IC H63 H62 *C6 H61 1.1174 112.38 -117.89 109.34 1.1241 -IC H63 C5 *C6 H62 1.1174 108.33 -126.36 114.61 1.1464 -IC O5 C1 C2 C3 1.4059 109.59 -55.45 110.83 1.4609 -IC C1 C2 C3 C4 1.4844 110.83 54.11 109.99 1.5307 -IC C2 C3 C4 C5 1.4609 109.99 -54.46 108.89 1.5190 -IC C3 C4 C5 O5 1.5307 108.89 56.69 108.34 1.3672 -IC C4 C5 O5 C1 1.5190 108.34 -62.43 115.13 1.4059 -IC C5 O5 C1 C2 1.3672 115.13 61.67 109.59 1.4844 -IC C4 C5 C6 H63 1.5190 113.08 52.76 108.33 1.1174 -IC O5 C1 O1 HO1 1.4059 105.17 -30.22 102.74 0.9773 -IC C1 C2 O2 HO2 1.4844 109.67 157.83 107.43 0.9550 -IC C2 C3 O3 HO3 1.4609 110.80 116.12 106.91 0.9395 -IC C3 C4 O4 HO4 1.5307 109.75 -60.70 104.02 0.9983 -PATC FIRS NONE LAST NONE - - -RESI BRHM 0.000 ! beta-L-rhamnose - ! -GROU ! -ATOM C1 CC3162 0.340 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! H5 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 /| \ H1 -ATOM O5 OC3C61 -0.400 ! \ / C6 \ / -GROU ! C4 C1 -ATOM C2 CC3161 0.140 ! / \ H3 H2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! HO3-O3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! n.b.: H61, H62, and H63 are attached to C6 -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC331 -0.270 -ATOM H61 HCA3 0.090 -ATOM H62 HCA3 0.090 -ATOM H63 HCA3 0.090 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 H63 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3714 115.44 -130.32 115.66 1.0650 -IC O1 O5 *C1 C2 1.3714 97.71 -119.30 105.93 1.5102 -IC O2 C3 *C2 H2 1.3856 108.96 -112.88 106.64 1.1412 -IC O2 C1 *C2 C3 1.3856 116.70 -120.64 104.85 1.4969 -IC O3 C4 *C3 H3 1.4067 117.08 -121.23 112.45 1.1256 -IC O3 C2 *C3 C4 1.4067 105.81 -126.39 108.46 1.5378 -IC O4 C5 *C4 H4 1.4328 108.73 117.09 110.37 1.0977 -IC O4 C3 *C4 C5 1.4328 110.49 118.94 108.23 1.5255 -IC C6 O5 *C5 H5 1.4958 114.03 -119.66 110.58 1.1663 -IC C6 C4 *C5 O5 1.4958 112.76 -124.39 104.52 1.4571 -IC H63 H62 *C6 H61 1.0742 103.31 -117.49 107.00 1.1261 -IC H63 C5 *C6 H62 1.0742 116.58 -112.26 102.92 1.1600 -IC O5 C1 C2 C3 1.3759 105.93 -67.20 104.85 1.4969 -IC C1 C2 C3 C4 1.5102 104.85 62.91 108.46 1.5378 -IC C2 C3 C4 C5 1.4969 108.46 -60.49 108.23 1.5255 -IC C3 C4 C5 O5 1.5378 108.23 57.27 104.52 1.4571 -IC C4 C5 O5 C1 1.5255 104.52 -66.65 112.86 1.3759 -IC C5 O5 C1 C2 1.4571 112.86 72.37 105.93 1.5102 -IC C4 C5 C6 H63 1.5255 112.76 44.47 116.58 1.0742 -IC O5 C1 O1 HO1 1.3759 97.71 -50.57 98.55 0.9672 -IC C1 C2 O2 HO2 1.5102 116.70 155.81 109.09 0.9625 -IC C2 C3 O3 HO3 1.4969 105.81 -154.73 110.78 0.9646 -IC C3 C4 O4 HO4 1.5378 110.49 -122.40 103.96 0.9808 -PATC FIRS NONE LAST NONE - - -RESI AGLCA -1.000 ! 4C1 alpha-D-glucoronic acid - ! -GROU ! -ATOM C1 CC3162 0.340 ! O61(-) -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! O62=C6 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC2O2 0.520 ! -ATOM O61 OC2D2 -0.760 ! -ATOM O62 OC2D2 -0.760 ! -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 -BOND C6 O62 C5 O5 -IMPR C6 C5 O62 O61 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 -IC C6 O5 *C5 H5 1.5099 105.42 117.88 109.66 1.0926 -IC C6 C4 *C5 O5 1.5099 112.84 117.26 109.77 1.4384 -IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 -IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 -IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 -IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 -PATC FIRS NONE LAST NONE - -RESI BGLCA -1.000 ! 4C1 beta-D-glucoronic acid - ! -GROU ! -ATOM C1 CC3162 0.340 ! O61(-) -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! O62=C6 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC3161 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC2O2 0.520 ! -ATOM O61 OC2D2 -0.760 ! -ATOM O62 OC2D2 -0.760 ! -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 -BOND C6 O62 C5 O5 -IMPR C6 C5 O62 O61 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 -IC C6 O5 *C5 H5 1.5099 105.42 120.00 109.66 1.0926 -IC C6 C4 *C5 O5 1.5099 112.84 120.00 109.77 1.4384 -IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 -IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 -IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 -IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 -PATC FIRS NONE LAST NONE - -RESI BGLCA0 0.000 ! 4C1 beta-D-glucoronic acid - ! with alchemical 0 partial charges on COO group -GROU ! -ATOM C1 CC3162 0.340 ! O61(-) -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! O62=C6 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.140 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM O2 OC311 -0.650 ! C3---C2 -ATOM HO2 HCP1 0.420 ! | | -GROU ! H3 O2-HO2 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC3161 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC2O2 0.0 ! -ATOM O61 OC2D2 0.0 ! -ATOM O62 OC2D2 0.0 ! -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 -BOND C6 O62 C5 O5 -IMPR C6 C5 O62 O61 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 -IC C6 O5 *C5 H5 1.5099 105.42 120.00 109.66 1.0926 -IC C6 C4 *C5 O5 1.5099 112.84 120.00 109.77 1.4384 -IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 -IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 -IC C4 C5 C6 O61 1.5171 112.84 -120.00 111.44 1.4163 -IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 -44.11 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 -PATC FIRS NONE LAST NONE - - -RESI AIDOA -1.000 ! alpha-L-iduronic acid - ! -GROU ! -ATOM C1 CC3162 0.340 ! H5 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! C5---O5 -ATOM HO1 HCP1 0.420 ! H4 /| \ O1-HO1 -ATOM C5 CC3163 0.110 ! \ / C6 HO3 \ / -ATOM H5 HCA1 0.090 ! C4 / C1 -ATOM O5 OC3C61 -0.400 ! / \ O3 H2 / \ -GROU ! HO4-O4 \| | / H1 -ATOM C2 CC3161 0.140 ! C3---C2 -ATOM H2 HCA1 0.090 ! | | -ATOM O2 OC311 -0.650 ! H3 O2-HO2 -ATOM HO2 HCP1 0.420 ! -GROU ! n.b.: O61 and O62 are attached to C6 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! | -ATOM O3 OC311 -0.650 ! O62=C6 -ATOM HO3 HCP1 0.420 ! | -GROU ! O61(-) -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC2O2 0.520 ! -ATOM O61 OC2D2 -0.760 ! -ATOM O62 OC2D2 -0.760 ! -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 -BOND C6 O62 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 108.02 -120.00 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 -120.00 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 108.29 120.00 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 120.00 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 -IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 -IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 -IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 -IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 -IC C4 C5 C6 O61 1.5171 112.84 120.00 111.44 1.4163 -IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 -60.00 105.89 0.9645 -PATC FIRS NONE LAST NONE - -RESI BIDOA -1.000 ! beta-L-iduronic acid - ! -GROU ! -ATOM C1 CC3162 0.340 ! H5 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! C5---O5 -ATOM HO1 HCP1 0.420 ! H4 /| \ H1 -ATOM C5 CC3163 0.110 ! \ / C6 HO3 \ / -ATOM H5 HCA1 0.090 ! C4 / C1 -ATOM O5 OC3C61 -0.400 ! / \ O3 H2 / \ -GROU ! HO4-O4 \| | / O1-HO1 -ATOM C2 CC3161 0.140 ! C3---C2 -ATOM H2 HCA1 0.090 ! | | -ATOM O2 OC311 -0.650 ! H3 O2-HO2 -ATOM HO2 HCP1 0.420 ! -GROU ! n.b.: O61 and O62 are attached to C6 -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! | -ATOM O3 OC311 -0.650 ! O62=C6 -ATOM HO3 HCP1 0.420 ! | -GROU ! O61(-) -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC2O2 0.520 ! -ATOM O61 OC2D2 -0.760 ! -ATOM O62 OC2D2 -0.760 ! -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 O61 -BOND C6 O62 C5 O5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 -IC O2 C3 *C2 H2 1.4190 108.02 -120.00 108.77 1.0892 -IC O2 C1 *C2 C3 1.4190 111.74 -120.00 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 108.29 120.00 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 120.00 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 108.82 -120.00 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -120.00 108.83 1.5171 -IC C6 O5 *C5 H5 1.5099 105.42 -117.88 109.66 1.0926 -IC C6 C4 *C5 O5 1.5099 112.84 -117.26 109.77 1.4384 -IC O61 C5 *C6 O62 1.4163 111.44 180.00 108.72 1.0943 -IC O5 C1 C2 C3 1.4059 111.32 -53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 -57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 -59.84 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 57.30 111.32 1.5218 -IC C4 C5 C6 O61 1.5171 112.84 120.00 111.44 1.4163 -IC O5 C1 O1 HO1 1.4059 113.00 -60.00 108.04 0.9634 -IC C1 C2 O2 HO2 1.5218 111.74 60.00 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 60.00 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 -60.00 105.89 0.9645 -PATC FIRS NONE LAST NONE - -RESI AGLCNA 0.000 ! 2-acetyl-2-deoxy-alpha-D-glucosamine - ! (alpha N-acetylglucosamine or GlcNAc) -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / O1-HO1 -ATOM N NC2D1 -0.470 ! C3---C2 -ATOM HN HCP1 0.310 ! | | -GROU ! H3 N-HN -ATOM C CC2O1 0.510 ! / -ATOM O OC2D1 -0.510 ! O=C HT1 -GROU ! \ / -ATOM CT CC331 -0.270 ! HT2-CT -ATOM HT1 HCA3 0.090 ! \ -ATOM HT2 HCA3 0.090 ! HT3 -ATOM HT3 HCA3 0.090 ! -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC3161 0.140 ! -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 N N HN C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C -BOND C O C CT CT HT1 CT HT2 CT HT3 -IMPR C CT N O -IMPR N C C2 HN -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4115 105.82 -120.26 110.81 1.0905 -IC O1 O5 *C1 C2 1.4115 113.00 -118.92 111.32 1.5218 -IC N C3 *C2 H2 1.4190 110.99 -116.97 108.77 1.0892 -IC N C1 *C2 C3 1.4190 111.74 -123.77 110.04 1.5167 -IC O3 C4 *C3 H3 1.4198 107.51 119.38 108.28 1.0957 -IC O3 C2 *C3 C4 1.4198 111.19 119.03 110.08 1.5102 -IC O4 C5 *C4 H4 1.4163 107.94 -120.61 109.07 1.0972 -IC O4 C3 *C4 C5 1.4163 111.43 -118.91 108.83 1.5171 -IC C6 O5 *C5 H5 1.5099 105.42 117.88 109.66 1.0926 -IC C6 C4 *C5 O5 1.5099 112.84 117.26 109.77 1.4384 -IC O6 H62 *C6 H61 1.4163 111.41 -118.10 108.62 1.0873 -IC O6 C5 *C6 H62 1.4163 111.44 -123.18 108.72 1.0943 -IC O5 C1 C2 C3 1.4059 111.32 53.56 110.04 1.5167 -IC C1 C2 C3 C4 1.5218 110.04 -54.55 110.08 1.5102 -IC C2 C3 C4 C5 1.5167 110.08 57.15 108.83 1.5171 -IC C3 C4 C5 O5 1.5102 108.83 -58.25 109.77 1.4384 -IC C4 C5 O5 C1 1.5171 109.77 59.83 114.27 1.4059 -IC C5 O5 C1 C2 1.4384 114.27 -57.30 111.32 1.5218 -IC C4 C5 C6 O6 1.5171 112.84 -179.74 111.44 1.4163 -IC O5 C1 O1 HO1 1.4059 113.00 67.18 108.04 0.9634 -IC C1 C2 N HN 1.5218 111.74 -44.11 105.37 0.9665 -IC C2 C3 O3 HO3 1.5167 111.19 -51.80 106.26 0.9641 -IC C3 C4 O4 HO4 1.5102 111.43 47.58 105.89 0.9645 -IC C5 C6 O6 HO6 1.5099 111.44 -54.79 105.51 0.9630 -IC C N C2 C3 1.0000 120.00 -60.00 120.00 1.0000 -IC C C2 *N HN 1.0000 120.00 180.00 120.00 1.0000 -IC CT C N C2 1.0000 120.00 180.00 120.00 1.0000 -IC N CT *C O 1.0000 120.00 180.00 120.00 1.0000 -IC O C CT HT1 1.0000 120.00 180.00 120.00 1.0000 -IC O C CT HT2 1.0000 120.00 60.00 120.00 1.0000 -IC O C CT HT3 1.0000 120.00 -60.00 120.00 1.0000 -PATC FIRS NONE LAST NONE - -RESI BGLCNA 0.000 ! 2-acetyl-2-deoxy-beta-D-glucosamine - ! (beta N-acetylglucosamine or GlcNAc) -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM N NC2D1 -0.470 ! C3---C2 -ATOM HN HCP1 0.310 ! | | -GROU ! H3 N-HN -ATOM C CC2O1 0.510 ! / -ATOM O OC2D1 -0.510 ! O=C HT1 -GROU ! \ / -ATOM CT CC331 -0.270 ! HT2-CT -ATOM HT1 HCA3 0.090 ! \ -ATOM HT2 HCA3 0.090 ! HT3 -ATOM HT3 HCA3 0.090 ! -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC3161 0.140 ! -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 N N HN C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C -BOND C O C CT CT HT1 CT HT2 CT HT3 -IMPR C CT N O -IMPR N C C2 HN -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3949 109.50 118.29 110.11 1.1152 -IC O1 O5 *C1 C2 1.3949 110.13 120.34 109.32 1.5156 -IC N C3 *C2 H2 1.4607 113.70 -119.19 107.08 1.1227 -IC N C1 *C2 C3 1.4607 112.62 -127.32 109.20 1.5149 -IC O3 C4 *C3 H3 1.4246 110.45 117.60 108.58 1.1171 -IC O3 C2 *C3 C4 1.4246 111.13 123.24 110.86 1.5168 -IC O4 C5 *C4 H4 1.4204 110.47 -117.94 108.07 1.1172 -IC O4 C3 *C4 C5 1.4204 110.88 -123.03 110.79 1.5206 -IC C6 O5 *C5 H5 1.5134 108.06 117.57 109.86 1.1171 -IC C6 C4 *C5 O5 1.5134 113.35 119.99 108.45 1.4386 -IC O6 H62 *C6 H61 1.4280 109.26 -117.58 107.87 1.1141 -IC O6 C5 *C6 H62 1.4280 111.18 -121.26 110.14 1.1132 -IC O5 C1 C2 C3 1.4220 109.32 58.90 109.20 1.5149 -IC C1 C2 C3 C4 1.5156 109.20 -52.68 110.86 1.5168 -IC C2 C3 C4 C5 1.5149 110.86 52.13 110.79 1.5206 -IC C3 C4 C5 O5 1.5168 110.79 -56.10 108.45 1.4386 -IC C4 C5 O5 C1 1.5206 108.45 64.09 111.47 1.4220 -IC C5 O5 C1 C2 1.4386 111.47 -66.18 109.32 1.5156 -IC C4 C5 C6 O6 1.5206 113.35 -179.21 111.18 1.4280 -IC O5 C1 O1 HO1 1.4220 110.13 53.79 107.03 0.9601 -IC C1 C2 N HN 1.5156 112.62 -21.73 117.18 0.9940 -IC C2 C3 O3 HO3 1.5149 111.13 0.20 109.43 0.9762 -IC C3 C4 O4 HO4 1.5168 110.88 45.93 106.90 0.9672 -IC C5 C6 O6 HO6 1.5134 111.18 -58.35 108.74 0.9641 -IC C N C2 C3 1.3365 123.04 -84.98 113.70 1.5149 -IC C C2 *N HN 1.3365 123.04 -171.85 117.18 0.9940 -IC CT C N C2 1.4798 117.02 -173.18 123.04 1.4607 -IC N CT *C O 1.3365 117.02 178.97 121.63 1.2235 -IC O C CT HT1 1.2235 121.63 116.39 110.28 1.1105 -IC O C CT HT2 1.2235 121.63 -3.06 109.29 1.1121 -IC O C CT HT3 1.2235 121.63 -122.59 110.33 1.1105 -PATC FIRS NONE LAST NONE - -RESI BGLCN0 0.000 ! 2-acetyl-2-deoxy-beta-D-glucosamine - ! (beta N-acetylglucosamine or GlcNAc) - ! with alchemical 0 partial charges on CONH -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! H4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 -0.090 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! HO4-O4 \| | / H1 -ATOM N NC2D1 0.0 ! C3---C2 -ATOM HN HCP1 0.0 ! | | -GROU ! H3 N-HN -ATOM C CC2O1 0.0 ! / -ATOM O OC2D1 0.0 ! O=C HT1 -GROU ! \ / -ATOM CT CC331 -0.270 ! HT2-CT -ATOM HT1 HCA3 0.090 ! \ -ATOM HT2 HCA3 0.090 ! HT3 -ATOM HT3 HCA3 0.090 ! -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC3161 0.140 ! -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 N N HN C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C -BOND C O C CT CT HT1 CT HT2 CT HT3 -IMPR C CT N O -IMPR N C C2 HN -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.3949 109.50 118.29 110.11 1.1152 -IC O1 O5 *C1 C2 1.3949 110.13 120.34 109.32 1.5156 -IC N C3 *C2 H2 1.4607 113.70 -119.19 107.08 1.1227 -IC N C1 *C2 C3 1.4607 112.62 -127.32 109.20 1.5149 -IC O3 C4 *C3 H3 1.4246 110.45 117.60 108.58 1.1171 -IC O3 C2 *C3 C4 1.4246 111.13 123.24 110.86 1.5168 -IC O4 C5 *C4 H4 1.4204 110.47 -117.94 108.07 1.1172 -IC O4 C3 *C4 C5 1.4204 110.88 -123.03 110.79 1.5206 -IC C6 O5 *C5 H5 1.5134 108.06 117.57 109.86 1.1171 -IC C6 C4 *C5 O5 1.5134 113.35 119.99 108.45 1.4386 -IC O6 H62 *C6 H61 1.4280 109.26 -117.58 107.87 1.1141 -IC O6 C5 *C6 H62 1.4280 111.18 -121.26 110.14 1.1132 -IC O5 C1 C2 C3 1.4220 109.32 58.90 109.20 1.5149 -IC C1 C2 C3 C4 1.5156 109.20 -52.68 110.86 1.5168 -IC C2 C3 C4 C5 1.5149 110.86 52.13 110.79 1.5206 -IC C3 C4 C5 O5 1.5168 110.79 -56.10 108.45 1.4386 -IC C4 C5 O5 C1 1.5206 108.45 64.09 111.47 1.4220 -IC C5 O5 C1 C2 1.4386 111.47 -66.18 109.32 1.5156 -IC C4 C5 C6 O6 1.5206 113.35 -179.21 111.18 1.4280 -IC O5 C1 O1 HO1 1.4220 110.13 53.79 107.03 0.9601 -IC C1 C2 N HN 1.5156 112.62 -21.73 117.18 0.9940 -IC C2 C3 O3 HO3 1.5149 111.13 0.20 109.43 0.9762 -IC C3 C4 O4 HO4 1.5168 110.88 45.93 106.90 0.9672 -IC C5 C6 O6 HO6 1.5134 111.18 -58.35 108.74 0.9641 -IC C N C2 C3 1.3365 123.04 -84.98 113.70 1.5149 -IC C C2 *N HN 1.3365 123.04 -171.85 117.18 0.9940 -IC CT C N C2 1.4798 117.02 -173.18 123.04 1.4607 -IC N CT *C O 1.3365 117.02 178.97 121.63 1.2235 -IC O C CT HT1 1.2235 121.63 116.39 110.28 1.1105 -IC O C CT HT2 1.2235 121.63 -3.06 109.29 1.1121 -IC O C CT HT3 1.2235 121.63 -122.59 110.33 1.1105 -PATC FIRS NONE LAST NONE - -RESI AGALNA 0.000 ! 2-acetyl-2-deoxy-alpha-D-galactosamine - ! (alpha N-acetylgalactosamine or GalNAc) -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ H1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / O1-HO1 -ATOM N NC2D1 -0.470 ! C3---C2 -ATOM HN HCP1 0.310 ! | | -GROU ! H3 N-HN -ATOM C CC2O1 0.510 ! / -ATOM O OC2D1 -0.510 ! O=C HT1 -GROU ! \ / -ATOM CT CC331 -0.270 ! HT2-CT -ATOM HT1 HCA3 0.090 ! \ -ATOM HT2 HCA3 0.090 ! HT3 -ATOM HT3 HCA3 0.090 ! -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC3161 0.140 ! -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 N N HN C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C -BOND C O C CT CT HT1 CT HT2 CT HT3 -IMPR C CT N O -IMPR N C C2 HN -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4006 109.41 -118.16 109.00 1.1146 -IC O1 O5 *C1 C2 1.4006 112.45 -122.23 110.03 1.5235 -IC N C3 *C2 H2 1.4542 111.59 -115.73 107.43 1.1188 -IC N C1 *C2 C3 1.4542 115.05 -126.93 109.87 1.5127 -IC O3 C4 *C3 H3 1.4221 111.39 117.56 108.59 1.1168 -IC O3 C2 *C3 C4 1.4221 110.78 124.12 110.75 1.5146 -IC O4 C5 *C4 H4 1.4265 110.79 117.97 108.77 1.1167 -IC O4 C3 *C4 C5 1.4265 111.93 123.14 109.33 1.5203 -IC C6 O5 *C5 H5 1.5146 108.49 117.15 110.05 1.1177 -IC C6 C4 *C5 O5 1.5146 113.21 121.21 109.51 1.4431 -IC O6 H62 *C6 H61 1.4272 109.21 -117.35 107.74 1.1138 -IC O6 C5 *C6 H62 1.4272 111.21 -121.61 110.72 1.1131 -IC O5 C1 C2 C3 1.4328 110.03 55.96 109.87 1.5127 -IC C1 C2 C3 C4 1.5235 109.87 -54.38 110.75 1.5146 -IC C2 C3 C4 C5 1.5127 110.75 55.35 109.33 1.5203 -IC C3 C4 C5 O5 1.5146 109.33 -57.71 109.51 1.4431 -IC C4 C5 O5 C1 1.5203 109.51 61.91 112.69 1.4328 -IC C5 O5 C1 C2 1.4431 112.69 -60.89 110.03 1.5235 -IC C4 C5 C6 O6 1.5203 113.21 -172.44 111.21 1.4272 -IC O5 C1 O1 HO1 1.4328 112.45 72.07 107.32 0.9601 -IC C1 C2 N HN 1.5235 115.05 -118.24 115.62 0.9937 -IC C2 C3 O3 HO3 1.5127 110.78 86.08 107.29 0.9662 -IC C3 C4 O4 HO4 1.5146 111.93 81.54 108.79 0.9647 -IC C5 C6 O6 HO6 1.5146 111.21 -63.87 109.07 0.9637 -IC C N C2 C3 1.3354 123.56 -169.15 111.59 1.5127 -IC C C2 *N HN 1.3354 123.56 176.96 115.62 0.9937 -IC CT C N C2 1.4804 116.54 179.29 123.56 1.4542 -IC N CT *C O 1.3354 116.54 179.78 121.19 1.2233 -IC O C CT HT1 1.2233 121.19 119.84 110.19 1.1104 -IC O C CT HT2 1.2233 121.19 0.28 109.29 1.1117 -IC O C CT HT3 1.2233 121.19 -119.29 110.17 1.1104 -PATC FIRS NONE LAST NONE - -RESI BGALNA 0.000 ! 2-acetyl-2-deoxy-beta-D-galactosamine - ! (beta N-acetylgalactosamine or GalNAc) -GROU ! -ATOM C1 CC3162 0.340 ! O6-HO6 -ATOM H1 HCA1 0.090 ! | -ATOM O1 OC311 -0.650 ! H61-C6-H62 -ATOM HO1 HCP1 0.420 ! | -ATOM C5 CC3163 0.110 ! H5-C5---O5 -ATOM H5 HCA1 0.090 ! HO4-O4 / \ O1-HO1 -ATOM O5 OC3C61 -0.400 ! \ / HO3 \ / -GROU ! C4 | C1 -ATOM C2 CC3161 0.070 ! / \ O3 H2 / \ -ATOM H2 HCA1 0.090 ! H4 \| | / H1 -ATOM N NC2D1 -0.470 ! C3---C2 -ATOM HN HCP1 0.310 ! | | -GROU ! H3 N-HN -ATOM C CC2O1 0.510 ! / -ATOM O OC2D1 -0.510 ! O=C HT1 -GROU ! \ / -ATOM CT CC331 -0.270 ! HT2-CT -ATOM HT1 HCA3 0.090 ! \ -ATOM HT2 HCA3 0.090 ! HT3 -ATOM HT3 HCA3 0.090 ! -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC3161 0.140 ! -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC321 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 O5 C1 C2 -BOND C2 H2 C2 N N HN C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 N C -BOND C O C CT CT HT1 CT HT2 CT HT3 -IMPR C CT N O -IMPR N C C2 HN -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C2 *C1 H1 1.4006 109.41 118.16 109.00 1.1146 -IC O1 O5 *C1 C2 1.4006 112.45 122.23 110.03 1.5235 -IC N C3 *C2 H2 1.4542 111.59 -115.73 107.43 1.1188 -IC N C1 *C2 C3 1.4542 115.05 -126.93 109.87 1.5127 -IC O3 C4 *C3 H3 1.4221 111.39 117.56 108.59 1.1168 -IC O3 C2 *C3 C4 1.4221 110.78 124.12 110.75 1.5146 -IC O4 C5 *C4 H4 1.4265 110.79 117.97 108.77 1.1167 -IC O4 C3 *C4 C5 1.4265 111.93 123.14 109.33 1.5203 -IC C6 O5 *C5 H5 1.5146 108.49 117.15 110.05 1.1177 -IC C6 C4 *C5 O5 1.5146 113.21 121.21 109.51 1.4431 -IC O6 H62 *C6 H61 1.4272 109.21 -117.35 107.74 1.1138 -IC O6 C5 *C6 H62 1.4272 111.21 -121.61 110.72 1.1131 -IC O5 C1 C2 C3 1.4328 110.03 55.96 109.87 1.5127 -IC C1 C2 C3 C4 1.5235 109.87 -54.38 110.75 1.5146 -IC C2 C3 C4 C5 1.5127 110.75 55.35 109.33 1.5203 -IC C3 C4 C5 O5 1.5146 109.33 -57.71 109.51 1.4431 -IC C4 C5 O5 C1 1.5203 109.51 61.91 112.69 1.4328 -IC C5 O5 C1 C2 1.4431 112.69 -60.89 110.03 1.5235 -IC C4 C5 C6 O6 1.5203 113.21 -172.44 111.21 1.4272 -IC O5 C1 O1 HO1 1.4328 112.45 125.25 107.32 0.9601 -IC C1 C2 N HN 1.5235 115.05 -118.24 115.62 0.9937 -IC C2 C3 O3 HO3 1.5127 110.78 86.08 107.29 0.9662 -IC C3 C4 O4 HO4 1.5146 111.93 81.54 108.79 0.9647 -IC C5 C6 O6 HO6 1.5146 111.21 -63.87 109.07 0.9637 -IC C N C2 C3 1.3354 123.56 -169.15 111.59 1.5127 -IC C C2 *N HN 1.3354 123.56 176.96 115.62 0.9937 -IC CT C N C2 1.4804 116.54 179.29 123.56 1.4542 -IC N CT *C O 1.3354 116.54 179.78 121.19 1.2233 -IC O C CT HT1 1.2233 121.19 119.84 110.19 1.1104 -IC O C CT HT2 1.2233 121.19 0.28 109.29 1.1117 -IC O C CT HT3 1.2233 121.19 -119.29 110.17 1.1104 -PATC FIRS NONE LAST NONE - -RESI ANE5AC -1.000 ! alpha-Neu5Ac (N-acetyl-alpha-D-neuraminic acid) -GROU ! -ATOM C1 CC2O2 0.300 ! -ATOM O11 OC2D2 -0.600 ! -ATOM O12 OC2D2 -0.600 ! -ATOM C2 CC3062 0.330 ! -ATOM O2 OC311 -0.650 ! H6 -ATOM HO2 HCP1 0.420 ! HT2 HT1 HN | O12 (-) -ATOM C6 CC3163 0.110 ! \ | | C6---O6 | -ATOM H6 HCA1 0.090 ! HT3- CT N /| \ C1=O11 -ATOM O6 OC3C61 -0.400 ! \ / \ / R \ / -GROU ! C C5 C2 -ATOM C3 CC3261 -0.180 ! // / \ H4 H31/ \ -ATOM H31 HCA2 0.090 ! O H5 \| | / O2-HO2 -ATOM H32 HCA2 0.090 ! C4---C3 -GROU ! | | -ATOM C4 CC3161 0.140 ! HO4-O4 H32 -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! | -ATOM HO4 HCP1 0.420 ! R = H7-C7-O7-HO7 (Fischer projection) -GROU ! | -ATOM C5 CC3161 0.070 ! H8-C8-O8-HO8 -ATOM H5 HCA1 0.090 ! | -ATOM N NC2D1 -0.470 ! H91-C9-O9-HO9 -ATOM HN HCP1 0.310 ! | -GROU ! H92 -ATOM C CC2O1 0.510 ! -ATOM O OC2D1 -0.510 ! -GROU ! -ATOM CT CC331 -0.270 ! -ATOM HT1 HCA3 0.090 ! -ATOM HT2 HCA3 0.090 ! -ATOM HT3 HCA3 0.090 ! -GROU ! -ATOM C7 CC312 0.14 ! -ATOM H7 HCA1 0.09 ! -ATOM O7 OC311 -0.65 ! -ATOM HO7 HCP1 0.42 ! -GROU ! -ATOM C8 CC312 0.14 ! -ATOM H8 HCA1 0.09 ! -ATOM O8 OC311 -0.65 ! -ATOM HO8 HCP1 0.42 ! -GROU ! -ATOM C9 CC322 0.05 ! -ATOM H91 HCA2 0.09 ! -ATOM H92 HCA2 0.09 ! -ATOM O9 OC311 -0.65 ! -ATOM HO9 HCP1 0.42 ! -! -BOND C1 O11 C1 O12 -BOND C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3 -BOND C3 H31 C3 H32 C3 C4 C4 H4 -BOND C4 O4 O4 HO4 C4 C5 C5 H5 C5 N -BOND N HN N C C O -BOND C CT CT HT1 CT HT2 CT HT3 -BOND C5 C6 C6 H6 C6 C7 C7 O7 -BOND C7 H7 C6 O6 O7 HO7 -BOND C7 C8 C8 H8 C8 O8 O8 HO8 -BOND C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9 -IMPR C CT N O -IMPR N C C5 HN -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C3 C2 C1 O11 1.5332 115.08 127.85 118.90 1.2820 -IC O11 C2 *C1 O12 1.2820 118.90 -169.86 118.69 1.2783 -IC C1 O6 *C2 O2 1.5873 111.40 -119.25 95.89 1.4562 -IC C1 C3 *C2 O6 1.5873 115.08 -128.11 111.50 1.3586 -IC O2 C3 *C2 C1 1.4562 106.83 -128.34 115.08 1.5873 -IC O2 O6 *C2 C3 1.4562 95.89 -110.70 111.50 1.5332 -IC H32 C4 *C3 H31 1.1226 116.01 -129.75 106.47 1.1243 -IC H32 C2 *C3 C4 1.1226 100.88 -123.87 111.72 1.4993 -IC O4 C5 *C4 H4 1.4174 113.48 -116.68 104.84 1.1566 -IC O4 C3 *C4 C5 1.4174 108.73 -124.65 109.75 1.5196 -IC N C6 *C5 H5 1.4631 118.23 117.11 99.10 1.1160 -IC N C4 *C5 C6 1.4631 109.06 135.62 115.11 1.5738 -IC C7 O6 *C6 H6 1.5481 106.77 -114.68 102.14 1.1151 -IC C7 C5 *C6 O6 1.5481 115.83 -118.93 107.06 1.4656 -IC O7 C6 *C7 H7 1.4154 107.73 111.23 109.47 1.0540 -IC O6 C2 C3 C4 1.3586 111.50 -55.13 111.72 1.4993 -IC C2 C3 C4 C5 1.5332 111.72 51.36 109.75 1.5196 -IC C3 C4 C5 C6 1.4993 109.75 -49.56 115.11 1.5738 -IC C4 C5 C6 O6 1.5196 115.11 46.38 107.06 1.4656 -IC C5 C6 O6 C2 1.5738 107.06 -51.86 119.33 1.3586 -IC C6 O6 C2 C3 1.4656 119.33 57.53 111.50 1.5332 -IC C5 C6 C7 O7 1.5738 115.83 -165.72 107.73 1.4154 -IC O6 C2 O2 HO2 1.3586 95.89 117.77 102.20 1.0031 -IC C3 C4 O4 HO4 1.4993 108.73 -23.17 106.80 0.9484 -IC C4 C5 N HN 1.5196 109.06 -64.34 114.94 1.0352 -IC C6 C7 O7 HO7 1.5481 107.73 11.90 109.66 0.9682 -IC C5 C6 C7 C8 1.5738 115.83 71.52 121.29 1.5518 -IC C6 C7 C8 C9 1.5481 121.29 162.62 114.25 1.5144 -IC O8 C9 *C8 C7 1.4615 103.93 122.46 114.25 1.5518 -IC O8 C8 C9 O9 1.4615 103.93 66.22 110.46 1.4595 -IC O8 C9 *C8 H8 1.4615 103.93 -118.33 109.54 1.1365 -IC C9 C8 O8 HO8 1.5144 103.93 -121.82 108.98 0.9926 -IC O9 C8 *C9 H91 1.4595 110.46 120.73 111.11 1.0852 -IC O9 C8 *C9 H92 1.4595 110.46 -116.97 113.31 1.0924 -IC C8 C9 O9 HO9 1.5144 110.46 -46.25 102.96 0.9306 -IC C N C5 C6 1.3423 128.82 -42.25 118.23 1.5738 -IC C C5 *N HN 1.3423 128.82 -156.13 114.94 1.0352 -IC CT C N C5 1.5224 116.69 -175.16 128.82 1.4631 -IC N CT *C O 1.3423 116.69 171.36 120.91 1.2175 -IC O C CT HT1 1.2175 120.91 -94.56 112.22 1.1162 -IC O C CT HT2 1.2175 120.91 153.01 105.52 1.0865 -IC O C CT HT3 1.2175 120.91 26.75 116.77 1.0960 -PATC FIRS NONE LAST NONE - -RESI BNE5AC -1.000 ! beta-Neu5Ac (N-acetyl-alpha-D-neuraminic acid) -GROU ! -ATOM C1 CC2O2 0.300 ! -ATOM O11 OC2D2 -0.600 ! -ATOM O12 OC2D2 -0.600 ! -ATOM C2 CC3062 0.330 ! -ATOM O2 OC311 -0.650 ! H6 -ATOM HO2 HCP1 0.420 ! HT2 HT1 HN | -ATOM C6 CC3163 0.110 ! \ | | C6---O6 -ATOM H6 HCA1 0.090 ! HT3- CT N /| \ O2-HO2 -ATOM O6 OC3C61 -0.400 ! \ / \ / R \ / -GROU ! C C5 C2 -ATOM C3 CC3261 -0.180 ! // / \ H4 H31/ \ -ATOM H31 HCA2 0.090 ! O H5 \| | / C1=O11 -ATOM H32 HCA2 0.090 ! C4---C3 | -GROU ! | | O12 (-) -ATOM C4 CC3161 0.140 ! HO4-O4 H32 -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! | -ATOM HO4 HCP1 0.420 ! R = H7-C7-O7-HO7 (Fischer projection) -GROU ! | -ATOM C5 CC3161 0.070 ! H8-C8-O8-HO8 -ATOM H5 HCA1 0.090 ! | -ATOM N NC2D1 -0.470 ! H91-C9-O9-HO9 -ATOM HN HCP1 0.310 ! | -GROU ! H92 -ATOM C CC2O1 0.510 ! -ATOM O OC2D1 -0.510 ! -GROU ! -ATOM CT CC331 -0.270 ! -ATOM HT1 HCA3 0.090 ! -ATOM HT2 HCA3 0.090 ! -ATOM HT3 HCA3 0.090 ! -GROU ! -ATOM C7 CC312 0.14 ! -ATOM H7 HCA1 0.09 ! -ATOM O7 OC311 -0.65 ! -ATOM HO7 HCP1 0.42 ! -GROU ! -ATOM C8 CC312 0.14 ! -ATOM H8 HCA1 0.09 ! -ATOM O8 OC311 -0.65 ! -ATOM HO8 HCP1 0.42 ! -GROU ! -ATOM C9 CC322 0.05 ! -ATOM H91 HCA2 0.09 ! -ATOM H92 HCA2 0.09 ! -ATOM O9 OC311 -0.65 ! -ATOM HO9 HCP1 0.42 ! -! -BOND C1 O11 C1 O12 -BOND C2 O2 C2 C1 O2 HO2 C2 O6 C2 C3 -BOND C3 H31 C3 H32 C3 C4 C4 H4 -BOND C4 O4 O4 HO4 C4 C5 C5 H5 C5 N -BOND N HN N C C O -BOND C CT CT HT1 CT HT2 CT HT3 -BOND C5 C6 C6 H6 C6 C7 C7 O7 -BOND C7 H7 C6 O6 O7 HO7 -BOND C7 C8 C8 H8 C8 O8 O8 HO8 -BOND C8 C9 C9 H91 C9 H92 C9 O9 O9 HO9 -IMPR C CT N O -IMPR N C C5 HN -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C3 C2 C1 O11 1.5619 111.05 72.33 119.02 1.2616 -IC O11 C2 *C1 O12 1.2616 119.02 -169.14 121.11 1.2984 -IC C1 O6 *C2 O2 1.5186 109.23 124.03 109.17 1.4161 -IC C1 C3 *C2 O6 1.5186 111.05 118.74 106.37 1.4582 -IC O2 C3 *C2 C1 1.4161 107.78 124.29 111.05 1.5186 -IC O2 O6 *C2 C3 1.4161 109.17 116.04 106.37 1.5619 -IC H32 C4 *C3 H31 1.1518 105.79 -113.53 113.61 1.0664 -IC H32 C2 *C3 C4 1.1518 107.90 -115.20 110.46 1.5015 -IC O4 C5 *C4 H4 1.4388 112.26 -110.36 104.46 1.0747 -IC O4 C3 *C4 C5 1.4388 108.53 -127.63 116.23 1.5290 -IC N C6 *C5 H5 1.4945 116.86 114.37 105.31 1.1203 -IC N C4 *C5 C6 1.4945 114.54 134.26 110.25 1.5662 -IC C7 O6 *C6 H6 1.5469 98.17 -114.48 110.29 1.1144 -IC C7 C5 *C6 O6 1.5469 117.84 -112.88 112.18 1.4591 -IC O7 C6 *C7 H7 1.4547 112.17 115.43 107.29 1.0967 -IC O6 C2 C3 C4 1.4582 106.37 -56.29 110.46 1.5015 -IC C2 C3 C4 C5 1.5619 110.46 54.01 116.23 1.5290 -IC C3 C4 C5 C6 1.5015 116.23 -45.40 110.25 1.5662 -IC C4 C5 C6 O6 1.5290 110.25 41.71 112.18 1.4591 -IC C5 C6 O6 C2 1.5662 112.18 -53.68 118.46 1.4582 -IC C6 O6 C2 C3 1.4591 118.46 59.57 106.37 1.5619 -IC C5 C6 C7 O7 1.5662 117.84 -171.22 112.17 1.4547 -IC O6 C2 O2 HO2 1.4582 109.17 -127.77 93.37 0.9583 -IC C3 C4 O4 HO4 1.5015 108.53 -15.40 104.02 0.9570 -IC C4 C5 N HN 1.5290 114.54 -82.41 108.18 1.0666 -IC C6 C7 O7 HO7 1.5469 112.17 40.70 107.40 0.9933 -IC C5 C6 C7 C8 1.5662 117.84 64.38 112.77 1.5048 -IC C6 C7 C8 C9 1.5469 112.77 158.80 112.05 1.5476 -IC O8 C9 *C8 C7 1.4013 101.88 119.12 112.05 1.5048 -IC O8 C8 C9 O9 1.4013 101.88 51.37 111.96 1.4627 -IC O8 C9 *C8 H8 1.4013 101.88 -116.00 110.59 1.1012 -IC C9 C8 O8 HO8 1.5476 101.88 -15.62 104.31 0.9826 -IC O9 C8 *C9 H91 1.4627 111.96 118.36 111.56 1.0985 -IC O9 C8 *C9 H92 1.4627 111.96 -119.14 103.21 1.1787 -IC C8 C9 O9 HO9 1.5476 111.96 169.63 111.06 0.9538 -IC C N C5 C6 1.3624 132.88 -43.95 116.86 1.5662 -IC C C5 *N HN 1.3624 132.88 -169.59 108.18 1.0666 -IC CT C N C5 1.4906 115.06 -173.29 132.88 1.4945 -IC N CT *C O 1.3624 115.06 -172.59 119.81 1.2308 -IC O C CT HT1 1.2308 119.81 -48.65 108.61 1.1307 -IC O C CT HT2 1.2308 119.81 -175.64 103.95 1.0804 -IC O C CT HT3 1.2308 119.81 70.35 108.08 1.1250 -PATC FIRS NONE LAST NONE - -!RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral -!GROUP -!ATOM OH2 OCTIP3 -0.834 -!ATOM H1 HCTIP3 0.417 -!ATOM H2 HCTIP3 0.417 -!BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake -!ANGLE H1 OH2 H2 ! required -!PATCHING FIRS NONE LAST NONE - - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!! linear sugars, sugar alcohols, and inositol -!! erh and og -!! see Fig 1.24 "Monosaccharide Wheel" Conformation of Carbohydrates, -!! Rao, Qasba, Balaji, and Chandrasekaran, p. 20. -!! Fischer projections for all linear compounds -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -RESI MGLYOL 0.000 ! Meso-GLYcerOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! H31-C3-H32 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! O3-HO3 -ATOM HO2 HCP1 0.420 ! -GROU ! -ATOM C3 CC322 0.050 ! -ATOM H31 HCA2 0.090 ! -ATOM H32 HCA2 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H31 -BOND C3 O3 O3 HO3 C3 H32 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 O3 1.5614 104.35 -179.21 109.84 1.3948 -IC O1 C2 *C1 H11 1.4314 107.79 134.95 116.24 1.0888 -IC O1 C2 *C1 H12 1.4314 107.79 -110.15 104.20 1.0930 -IC C2 C1 O1 HO1 1.5614 107.79 -44.46 96.37 1.0016 -IC O1 C1 C2 C3 1.4314 107.79 -179.55 104.35 1.5671 -IC C3 C1 *C2 O2 1.5671 104.35 -114.63 106.58 1.4526 -IC O2 C1 *C2 H2 1.4526 106.58 -127.27 107.70 1.0874 -IC C1 C2 O2 HO2 1.5614 106.58 -179.25 99.24 0.9726 -IC O3 C2 *C3 H31 1.3948 109.84 -124.08 111.99 1.1041 -IC H31 C2 *C3 H32 1.1041 111.99 -118.34 109.12 1.1120 -IC C2 C3 O3 HO3 1.5671 109.84 168.92 113.91 1.0009 -PATC FIRS NONE LAST NONE - -RESI MERYOL 0.000 ! Meso-ERYthritOL (mertitol) -GROUP ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROUP ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H41-C4-H42 -ATOM HO2 HCP1 0.420 ! | -GROUP ! O4-HO4 -ATOM C3 CC312 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROUP ! -ATOM C4 CC322 0.050 ! -ATOM H41 HCA2 0.090 ! -ATOM H42 HCA2 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 -BOND O4 HO4 C4 H42 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.6259 108.86 -172.77 113.90 1.5743 -IC O1 C2 *C1 H11 1.4014 112.12 115.55 103.98 1.1662 -IC O1 C2 *C1 H12 1.4014 112.12 -120.90 108.56 1.1365 -IC C2 C1 O1 HO1 1.6259 112.12 -83.41 109.87 0.9573 -IC O1 C1 C2 C3 1.4014 112.12 -40.11 108.86 1.5519 -IC C3 C1 *C2 O2 1.5519 108.86 120.00 117.26 1.4093 -IC O2 C1 *C2 H2 1.4093 117.26 125.89 103.86 1.0853 -IC C1 C2 O2 HO2 1.6259 117.26 161.24 110.44 0.9565 -IC C4 C2 *C3 O3 1.5743 113.90 122.82 112.99 1.4151 -IC O3 C2 *C3 H3 1.4151 112.99 119.44 108.28 1.0882 -IC C2 C3 O3 HO3 1.5519 112.99 59.23 107.97 0.9870 -IC C2 C3 C4 O4 1.5519 113.90 64.75 112.09 1.4267 -IC O4 C3 *C4 H41 1.4267 112.09 -125.03 113.11 1.1073 -IC H41 C3 *C4 H42 1.1073 113.11 -120.20 111.82 1.1551 -IC C3 C4 O4 HO4 1.5743 112.09 41.58 105.29 0.9507 -PATC FIRS NONE LAST NONE - -RESI DTHROL 0.000 ! D-THReitOL -GROUP ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROUP ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H41-C4-H42 -ATOM HO2 HCP1 0.420 ! | -GROUP ! O4-HO4 -ATOM C3 CC312 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROUP ! -ATOM C4 CC322 0.050 ! -ATOM H41 HCA2 0.090 ! -ATOM H42 HCA2 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 -BOND O4 HO4 C4 H42 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.6133 109.49 -179.64 112.66 1.6033 -IC O1 C2 *C1 H11 1.4339 111.79 116.55 111.17 1.1673 -IC O1 C2 *C1 H12 1.4339 111.79 -133.85 118.71 1.1020 -IC C2 C1 O1 HO1 1.6133 111.79 74.41 100.55 0.9809 -IC O1 C1 C2 C3 1.4339 111.79 -36.33 109.49 1.5493 -IC C3 C1 *C2 O2 1.5493 109.49 -123.45 111.59 1.4118 -IC O2 C1 *C2 H2 1.4118 111.59 -107.72 103.84 1.1268 -IC C1 C2 O2 HO2 1.6133 111.59 -49.02 104.62 0.9492 -IC C4 C2 *C3 O3 1.6033 112.66 116.79 110.78 1.4657 -IC O3 C2 *C3 H3 1.4657 110.78 123.28 108.04 1.1153 -IC C2 C3 O3 HO3 1.5493 110.78 -45.76 93.49 0.9392 -IC C2 C3 C4 O4 1.5493 112.66 -71.77 113.16 1.3868 -IC O4 C3 *C4 H41 1.3868 113.16 -124.93 107.98 1.1179 -IC H41 C3 *C4 H42 1.1179 107.98 -112.45 102.71 1.1552 -IC C3 C4 O4 HO4 1.6033 113.16 61.41 112.22 0.9955 -PATC FIRS NONE LAST NONE - -RESI LTHROL 0.000 ! L-THReitOL -GROUP ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROUP ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H41-C4-H42 -ATOM HO2 HCP1 0.420 ! | -GROUP ! O4-HO4 -ATOM C3 CC312 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROUP ! -ATOM C4 CC322 0.050 ! -ATOM H41 HCA2 0.090 ! -ATOM H42 HCA2 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H41 C4 O4 -BOND O4 HO4 C4 H42 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.6051 108.42 -178.14 117.74 1.4808 -IC O1 C2 *C1 H11 1.3860 112.31 116.93 101.78 1.0899 -IC O1 C2 *C1 H12 1.3860 112.31 -117.34 102.31 1.1502 -IC C2 C1 O1 HO1 1.6051 112.31 -79.47 99.92 0.9436 -IC O1 C1 C2 C3 1.3860 112.31 59.93 108.42 1.6250 -IC C3 C1 *C2 O2 1.6250 108.42 126.18 114.04 1.4167 -IC O2 C1 *C2 H2 1.4167 114.04 127.02 110.02 1.1273 -IC C1 C2 O2 HO2 1.6051 114.04 58.65 114.59 0.9324 -IC C4 C2 *C3 O3 1.4808 117.74 -120.55 109.09 1.4175 -IC O3 C2 *C3 H3 1.4175 109.09 -120.37 108.92 1.1156 -IC C2 C3 O3 HO3 1.6250 109.09 59.06 103.30 0.9300 -IC C2 C3 C4 O4 1.6250 117.74 62.09 112.92 1.4559 -IC O4 C3 *C4 H42 1.4559 112.92 114.71 113.36 1.1171 -IC H42 C3 *C4 H41 1.1171 113.36 120.10 117.05 1.0813 -IC C3 C4 O4 HO4 1.4808 112.92 -64.44 109.22 0.9634 -PATC FIRS NONE LAST NONE - -RESI MRIBOL 0.000 ! Meso-RIBitOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H51-C5-H52 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! O5-HO5 -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC322 0.050 ! -ATOM H51 HCA2 0.090 ! -ATOM H52 HCA2 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H51 -BOND C5 O5 O5 HO5 C5 H52 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5589 110.56 -163.15 113.22 1.6303 -IC O1 C2 *C1 H11 1.4222 116.80 124.61 105.66 1.1281 -IC O1 C2 *C1 H12 1.4222 116.80 -117.60 105.48 1.1051 -IC C2 C1 O1 HO1 1.5589 116.80 -164.04 112.13 0.9841 -IC O1 C1 C2 C3 1.4222 116.80 66.64 110.56 1.5250 -IC C3 C1 *C2 O2 1.5250 110.56 -113.04 103.83 1.4235 -IC O2 C1 *C2 H2 1.4235 103.83 -118.87 113.85 1.0963 -IC C1 C2 O2 HO2 1.5589 103.83 20.73 96.42 0.9656 -IC C4 C2 *C3 O3 1.6303 113.22 -126.84 108.09 1.4090 -IC O3 C2 *C3 H3 1.4090 108.09 -113.93 107.34 1.1051 -IC C2 C3 O3 HO3 1.5250 108.09 174.85 107.58 0.9853 -IC C2 C3 C4 C5 1.5250 113.22 -55.42 109.40 1.5351 -IC C5 C3 *C4 O4 1.5351 109.40 -125.27 107.97 1.4431 -IC O4 C3 *C4 H4 1.4431 107.97 -115.10 109.87 1.1304 -IC C3 C4 O4 HO4 1.6303 107.97 164.00 99.47 0.9714 -IC C3 C4 C5 O5 1.6303 109.40 177.89 110.44 1.4060 -IC O5 C4 *C5 H51 1.4060 110.44 -120.82 110.24 1.1278 -IC H51 C4 *C5 H52 1.1278 110.24 -118.19 116.45 1.1298 -IC C4 C5 O5 HO5 1.5351 110.44 -149.39 107.20 0.9880 -PATC FIRS NONE LAST NONE - -RESI DARAOL 0.000 ! D-ARAbitOL (same as lyxitol) -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H51-C5-H52 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! O5-HO5 -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC322 0.050 ! -ATOM H51 HCA2 0.090 ! -ATOM H52 HCA2 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H51 -BOND C5 O5 O5 HO5 C5 H52 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.6056 112.65 173.24 109.58 1.5414 -IC O1 C2 *C1 H11 1.3851 114.18 118.96 103.71 1.1026 -IC O1 C2 *C1 H12 1.3851 114.18 -120.67 108.43 1.0860 -IC C2 C1 O1 HO1 1.6056 114.18 -73.78 112.70 1.0086 -IC O1 C1 C2 C3 1.3851 114.18 -47.65 112.65 1.5013 -IC C3 C1 *C2 O2 1.5013 112.65 -123.92 110.69 1.4462 -IC O2 C1 *C2 H2 1.4462 110.69 -125.35 104.98 1.1102 -IC C1 C2 O2 HO2 1.6056 110.69 69.62 100.22 0.9866 -IC C4 C2 *C3 O3 1.5414 109.58 126.30 111.67 1.4412 -IC O3 C2 *C3 H3 1.4412 111.67 115.35 108.34 1.1263 -IC C2 C3 O3 HO3 1.5013 111.67 76.22 94.88 0.9539 -IC C2 C3 C4 C5 1.5013 109.58 170.70 112.68 1.5413 -IC C5 C3 *C4 O4 1.5413 112.68 123.00 105.68 1.4531 -IC O4 C3 *C4 H4 1.4531 105.68 114.88 109.48 1.1137 -IC C3 C4 O4 HO4 1.5414 105.68 -118.03 102.41 0.9501 -IC C3 C4 C5 O5 1.5414 112.68 65.14 110.15 1.4606 -IC O5 C4 *C5 H51 1.4606 110.15 -131.01 117.80 1.0534 -IC H51 C4 *C5 H52 1.0534 117.80 -114.28 114.07 1.1820 -IC C4 C5 O5 HO5 1.5413 110.15 -62.35 106.12 0.9490 -PATC FIRS NONE LAST NONE - -RESI LARAOL 0.000 ! L-ARAbitOL (same as lyxitol) -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROU ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H51-C5-H52 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! O5-HO5 -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC322 0.050 ! -ATOM H51 HCA2 0.090 ! -ATOM H52 HCA2 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H51 -BOND C5 O5 O5 HO5 C5 H52 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5163 110.17 -159.68 111.55 1.5270 -IC O1 C2 *C1 H11 1.4216 114.98 124.75 113.88 1.1363 -IC O1 C2 *C1 H12 1.4216 114.98 -117.51 109.99 1.1097 -IC C2 C1 O1 HO1 1.5163 114.98 78.09 105.93 0.9211 -IC O1 C1 C2 C3 1.4216 114.98 56.30 110.17 1.5404 -IC C3 C1 *C2 O2 1.5404 110.17 128.22 116.71 1.4565 -IC O2 C1 *C2 H2 1.4565 116.71 116.82 102.32 1.1457 -IC C1 C2 O2 HO2 1.5163 116.71 -80.57 96.32 0.9470 -IC C4 C2 *C3 O3 1.5270 111.55 -126.83 106.30 1.4622 -IC O3 C2 *C3 H3 1.4622 106.30 -117.91 108.12 1.1110 -IC C2 C3 O3 HO3 1.5404 106.30 -77.10 112.46 0.9927 -IC C2 C3 C4 C5 1.5404 111.55 -174.48 110.50 1.5672 -IC C5 C3 *C4 O4 1.5672 110.50 -127.64 113.29 1.4485 -IC O4 C3 *C4 H4 1.4485 113.29 -114.25 108.64 1.0962 -IC C3 C4 O4 HO4 1.5270 113.29 110.84 102.74 0.9758 -IC C3 C4 C5 O5 1.5270 110.50 -77.67 107.30 1.4592 -IC O5 C4 *C5 H52 1.4592 107.30 129.47 106.02 1.1807 -IC H52 C4 *C5 H51 1.1807 106.02 119.78 106.58 1.0953 -IC C4 C5 O5 HO5 1.5672 107.30 78.68 108.32 0.9484 -PATC FIRS NONE LAST NONE - -RESI MXYLOL 0.000 ! Meso-XYLitOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H51-C5-H52 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! O5-HO5 -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC322 0.050 ! -ATOM H51 HCA2 0.090 ! -ATOM H52 HCA2 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H51 -BOND C5 O5 O5 HO5 C5 H52 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5323 110.65 166.89 113.05 1.5788 -IC O1 C2 *C1 H11 1.4361 108.54 115.14 108.79 1.0730 -IC O1 C2 *C1 H12 1.4361 108.54 -124.47 109.06 1.1440 -IC C2 C1 O1 HO1 1.5323 108.54 -164.41 109.20 0.9440 -IC O1 C1 C2 C3 1.4361 108.54 -169.12 110.65 1.5607 -IC C3 C1 *C2 O2 1.5607 110.65 -123.52 110.46 1.4429 -IC O2 C1 *C2 H2 1.4429 110.46 -115.49 104.71 1.1635 -IC C1 C2 O2 HO2 1.5323 110.46 -48.09 111.45 0.9664 -IC C4 C2 *C3 O3 1.5788 113.05 130.70 109.20 1.4492 -IC O3 C2 *C3 H3 1.4492 109.20 111.37 108.76 1.1324 -IC C2 C3 O3 HO3 1.5607 109.20 -48.82 103.09 1.0049 -IC C2 C3 C4 C5 1.5607 113.05 -77.67 110.05 1.5698 -IC C5 C3 *C4 O4 1.5698 110.05 -119.84 110.05 1.4236 -IC O4 C3 *C4 H4 1.4236 110.05 -118.04 111.71 1.1318 -IC C3 C4 O4 HO4 1.5788 110.05 -33.69 112.14 0.9528 -IC C3 C4 C5 O5 1.5788 110.05 -177.74 113.29 1.4361 -IC O5 C4 *C5 H51 1.4361 113.29 -114.53 106.11 1.1050 -IC H51 C4 *C5 H52 1.1050 106.11 -122.72 106.53 1.1383 -IC C4 C5 O5 HO5 1.5698 113.29 32.43 104.43 1.0021 -PATC FIRS NONE LAST NONE - -RESI MALLOL 0.000 ! Meso-ALLitOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROU ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H5-C5-O5-HO5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU ! -ATOM C6 CC322 0.050 ! -ATOM H61 HCA2 0.090 ! -ATOM H62 HCA2 0.090 ! -ATOM O6 OC311 -0.650 ! -ATOM HO6 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI DALTOL 0.000 ! D-ALTritOL (same as talitol) -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H5-C5-O5-HO5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI LALTOL 0.000 ! L-ALTritOL (same as talitol) -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROU ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! HO5-O5-C5-H5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI DGLUOL 0.000 ! D-GLUcitOL (sorbitol) -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROU ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H5-C5-O5-HO5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI LGLUOL 0.000 ! L-GLUcitOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! HO5-O5-C5-H5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI DMANOL 0.000 ! D-MANnitOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H5-C5-O5-HO5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI LMANOL 0.000 ! L-MANnitOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROU ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! HO5-O5-C5-H5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI DGULOL 0.000 ! D-GULitOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROU ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H5-C5-O5-HO5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI LGULOL 0.000 ! L-GULitOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 -ATOM HO2 HCP1 0.420 ! | -GROU ! HO5-O5-C5-H5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI DIDIOL 0.000 ! D-IDItOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! HO2-O2-C2-H2 -GROU ! | -ATOM C2 CC312 0.140 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H5-C5-O5-HO5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 -120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI LIDIOL 0.000 ! L-IDItOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROU ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 -ATOM HO2 HCP1 0.420 ! | -GROU ! HO5-O5-C5-H5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 -120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI MGALOL 0.000 ! Meso-GALacticOL -GROU ! -ATOM C1 CC322 0.050 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! H2-C2-O2-HO2 -GROU ! | -ATOM C2 CC312 0.140 ! HO3-O3-C3-H3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! HO4-O4-C4-H4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H5-C5-O5-HO5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU -ATOM C6 CC322 0.050 -ATOM H61 HCA2 0.090 -ATOM H62 HCA2 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5600 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5300 112.00 180.00 112.00 1.4300 -IC C2 C1 O1 HO1 1.5300 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1100 !-120 for D -IC C1 C2 O2 HO2 1.5600 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 -120.00 111.02 1.4276 ! 120 for D -IC C4 C2 *C3 H3 1.4276 111.02 120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 -120.00 112.07 1.3955 ! 120 for D -IC C5 C3 *C4 H4 1.3955 112.07 120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.4300 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9600 -PATC FIRS NONE LAST NONE - -RESI ALLOSE 0.000 ! D-Allose, open, free aldehdye -GROU ! - ! H1 O1 - ! \ // -ATOM C1 CC2O4 0.200 ! C1 !transferred from acetaldehyde, erh 1/09 -ATOM O1 OC2D4 -0.400 ! | -ATOM H1 HCR1 0.060 ! H2-C2-O2-HO2 - ! | -ATOM C2 CC312 0.280 ! H3-C3-O3-HO3 -ATOM H2 HCA1 0.090 ! | -ATOM O2 OC311 -0.650 ! H4-C4-O4-HO4 -ATOM HO2 HCP1 0.420 ! | -GROU ! H5-C5-O5-HO5 -ATOM C3 CC312 0.140 ! | -ATOM H3 HCA1 0.090 ! H61-C6-H62 -ATOM O3 OC311 -0.650 ! | -ATOM HO3 HCP1 0.420 ! O6-HO6 -GROU ! -ATOM C4 CC312 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU ! -ATOM C6 CC322 0.050 ! -ATOM H61 HCA2 0.090 ! -ATOM H62 HCA2 0.090 ! -ATOM O6 OC311 -0.650 ! -ATOM HO6 HCP1 0.420 ! -! -BOND C1 O1 C1 H1 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -!IMPR C2 C1 O1 H1 old definition -IMPR C1 C2 O1 H1 - -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.6170 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5000 113.80 180.00 124.00 1.2050 -IC O1 C2 *C1 H1 1.4350 108.07 180.00 105.35 1.0997 -IC C3 C1 *C2 O2 1.5300 111.59 120.00 109.42 1.4226 ! 120 for D (in aldoses/ketoses) -IC C3 C1 *C2 H2 1.4226 109.42 -120.00 109.09 1.1814 !-120 for D -IC C1 C2 O2 HO2 1.6170 109.42 -60.00 99.72 0.9669 -IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D (in aldoses/ketoses) -IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D (in aldoses/ketoses) -IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D (in aldoses/ketoses) -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.0511 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9350 -PATC FIRS NONE LAST NONE - -RESI PSICOS 0.000 ! D-Psicose, open, free ketose -GROU ! -ATOM C1 CC322 0.090 ! O1-HO1 -ATOM H11 HCA2 0.090 ! | -ATOM H12 HCA2 0.090 ! H11-C1-H12 -ATOM O1 OC311 -0.650 ! | -ATOM HO1 HCP1 0.420 ! C2=O2 !Charges similar to acetone, erh 1/09 -ATOM C2 CC2O3 0.400 ! | -ATOM O2 OC2D3 -0.480 ! H3-C3-O3-HO3 - ! | -ATOM C3 CC312 0.180 ! H4-C4-O4-HO4 -ATOM H3 HCA1 0.090 ! | -ATOM O3 OC311 -0.650 ! H5-C5-O5-HO5 -ATOM HO3 HCP1 0.420 ! | -GROU ! H61-C6-H62 -ATOM C4 CC312 0.140 ! | -ATOM H4 HCA1 0.090 ! O6-HO6 -ATOM O4 OC311 -0.650 ! -ATOM HO4 HCP1 0.420 ! -GROU ! -ATOM C5 CC312 0.140 ! -ATOM H5 HCA1 0.090 ! -ATOM O5 OC311 -0.650 ! -ATOM HO5 HCP1 0.420 ! -GROU ! -ATOM C6 CC322 0.050 ! -ATOM H61 HCA2 0.090 ! -ATOM H62 HCA2 0.090 ! -ATOM O6 OC311 -0.650 ! -ATOM HO6 HCP1 0.420 ! -! -BOND C1 O1 C1 H11 O1 HO1 C1 H12 C1 C2 -BOND C2 O2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H61 -BOND C6 H62 C6 O6 O6 HO6 C5 O5 O5 HO5 -IMPR C2 C1 C3 O2 - -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.6170 111.59 180.00 110.42 1.5369 -IC C2 C3 C4 C5 1.5300 110.42 180.00 110.20 1.5320 -IC C3 C4 C5 C6 1.5369 110.20 180.00 108.72 1.5316 -IC C3 C2 C1 O1 1.5000 116.00 180.00 108.89 1.4200 -IC C2 C1 O1 HO1 1.6170 108.07 180.00 109.97 0.9462 -IC O1 C2 *C1 H11 1.4350 108.07 120.00 105.35 1.0997 -IC O1 C2 *C1 H12 1.4350 108.07 -120.00 109.50 1.1112 -IC O1 C2 *C1 H1 1.4350 108.07 180.00 105.35 1.0997 -IC C3 C1 *C2 O2 1.5300 111.59 180.00 109.42 1.4226 -IC C4 C2 *C3 O3 1.5369 110.42 120.00 111.02 1.4276 ! 120 for D (in aldoses/ketoses) -IC C4 C2 *C3 H3 1.4276 111.02 -120.00 106.54 1.1878 !-120 for D -IC C2 C3 O3 HO3 1.5300 111.02 -60.00 98.73 0.9915 -IC C5 C3 *C4 O4 1.5320 110.20 120.00 112.07 1.3955 ! 120 for D (in aldoses/ketoses) -IC C5 C3 *C4 H4 1.3955 112.07 -120.00 113.60 1.0969 !-120 for D -IC C3 C4 O4 HO4 1.5369 112.07 -60.00 103.63 0.9940 -IC C6 C4 *C5 O5 1.5316 108.72 120.00 111.89 1.3976 ! 120 for D (in aldoses/ketoses) -IC C6 C4 *C5 H5 1.5316 108.72 -120.00 105.82 1.1468 !-120 for D -IC C4 C5 O5 HO5 1.5320 111.89 -60.00 105.13 0.9258 -IC C4 C5 C6 O6 1.5320 108.72 180.00 105.74 1.4909 -IC O6 C5 *C6 H61 1.4909 105.74 120.00 106.59 1.0511 -IC O6 C5 *C6 H62 1.0511 106.59 -120.00 106.23 1.0677 -IC C5 C6 O6 HO6 1.5316 105.74 180.00 115.02 0.9350 - -RESI INI1 0.000 ! cyclic myi-inositol - ! -GROU ! -ATOM C1 CC3161 0.140 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 -ATOM HO1 HCP1 0.420 ! | / -GROU ! H5-C5----C6 -ATOM C2 CC3161 0.140 ! / /\ -ATOM H2 HCA1 0.090 ! H4 / H6 \ H1 -ATOM O2 OC311 -0.650 ! \/ HO3 \ / -ATOM HO2 HCP1 0.420 ! C4 | C1 -GROU ! / \ O3 H2 / \ -ATOM C3 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 -ATOM H3 HCA1 0.090 ! C3---C2 -ATOM O3 OC311 -0.650 ! | | -ATOM HO3 HCP1 0.420 ! H3 O2-HO2 -GROU ! -ATOM C4 CC3161 0.140 ! -ATOM H4 HCA1 0.090 ! -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C5 CC3161 0.140 -ATOM H5 HCA1 0.090 -ATOM O5 OC311 -0.650 -ATOM HO5 HCP1 0.420 -GROU -ATOM C6 CC3161 0.140 -ATOM H6 HCA1 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 -BOND C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5530 107.31 -59.93 109.11 1.5612 -IC C2 C3 C4 C5 1.4341 109.11 59.27 114.44 1.4654 -IC C3 C2 C1 O1 1.4341 107.31 -175.79 117.69 1.4086 -IC C3 C4 C5 C6 1.5612 114.44 -55.48 109.80 1.5350 -IC C4 C5 C6 C1 1.4654 109.80 55.05 107.18 1.5598 -IC C2 C3 C4 O4 1.4341 109.11 -177.27 106.06 1.4595 -IC C3 C4 C5 O5 1.5612 114.44 171.27 114.28 1.4386 -IC C2 C3 C4 H4 1.4341 109.11 -64.25 106.39 1.1684 -IC O1 C1 C2 O2 1.4086 117.69 51.01 111.79 1.4490 -IC O1 C1 C2 H2 1.4086 117.69 -61.28 98.22 1.1105 -IC C3 C4 C5 H5 1.5612 114.44 52.34 110.34 1.0922 -IC O1 C2 *C1 H1 1.4086 117.69 121.05 110.98 1.1834 -IC O2 C1 *C2 C3 1.4490 111.79 133.20 107.31 1.4341 -IC O3 C4 *C3 H3 1.4537 110.99 114.31 113.73 1.1394 -IC O3 C2 *C3 C4 1.4537 105.59 119.36 109.11 1.5612 -IC O4 C3 *C4 C5 1.4595 106.06 -123.46 114.44 1.4654 -IC C6 C4 *C5 O5 1.5350 109.80 -133.25 114.28 1.4386 -IC C4 C5 O5 HO5 1.4654 114.28 -73.20 108.55 0.9726 -IC C4 C5 C6 O6 1.4654 109.80 -179.24 110.87 1.4043 -IC C2 C1 O1 HO1 1.5530 117.69 -165.05 114.27 0.9451 -IC C1 C2 O2 HO2 1.5530 111.79 -31.80 115.65 0.9404 -IC C2 C3 O3 HO3 1.4341 105.59 37.19 107.10 0.9920 -IC C3 C4 O4 HO4 1.5612 106.06 35.00 105.15 0.9686 -IC C5 C6 O6 HO6 1.5350 110.87 51.35 112.65 0.9879 -IC C4 C5 C6 H6 1.4654 109.80 -58.40 111.34 1.0796 -PATC FIRS NONE LAST NONE - - -RESI INI2 0.000 ! cyclic epi-inositol - ! -GROU ! -ATOM C1 CC3161 0.140 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 -ATOM HO1 HCP1 0.420 ! | / -GROU ! H5-C5----C6 -ATOM C5 CC3161 0.140 ! / /\ -ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 -ATOM O5 OC311 -0.650 ! \/ HO3 \ / -ATOM HO5 HCP1 0.420 ! C4 | C1 -GROU ! / \ O3 H2 / \ -ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 -ATOM H2 HCA1 0.090 ! C3---C2 -ATOM O2 OC311 -0.650 ! | | -ATOM HO2 HCP1 0.420 ! H3 O2-HO2 -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC3161 0.140 -ATOM H6 HCA1 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 -BOND C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5857 105.54 -52.21 116.84 1.4863 -IC C2 C3 C4 C5 1.5491 116.84 53.10 109.72 1.4862 -IC C3 C2 C1 O1 1.5491 105.54 178.07 111.80 1.4160 -IC C3 C4 C5 C6 1.4863 109.72 -55.09 112.05 1.5150 -IC C4 C5 C6 C1 1.4862 112.05 61.73 109.25 1.4866 -IC C2 C3 C4 O4 1.5491 116.84 173.26 112.79 1.4481 -IC C3 C4 C5 O5 1.4863 109.72 -177.93 114.90 1.4564 -IC C2 C3 C4 H4 1.5491 116.84 -66.87 112.11 1.0857 -IC O1 C1 C2 O2 1.4160 111.80 61.23 107.20 1.3789 -IC O1 C1 C2 H2 1.4160 111.80 -61.61 111.15 1.0970 -IC C3 C4 C5 H5 1.4863 109.72 61.83 105.37 1.1096 -IC O1 C2 *C1 H1 1.4160 111.80 111.42 103.32 1.1097 -IC O2 C1 *C2 C3 1.3789 107.20 116.84 105.54 1.5491 -IC O3 C4 *C3 H3 1.4319 107.22 119.50 102.96 1.1864 -IC O3 C2 *C3 C4 1.4319 107.38 120.40 116.84 1.4863 -IC O4 C3 *C4 C5 1.4481 112.79 -120.16 109.72 1.4862 -IC C6 C4 *C5 O5 1.5150 112.05 -122.84 114.90 1.4564 -IC C4 C5 O5 HO5 1.4862 114.90 -35.31 106.98 0.9716 -IC C4 C5 C6 O6 1.4862 112.05 -67.61 111.78 1.4447 -IC C2 C1 O1 HO1 1.5857 111.80 -81.89 102.48 0.9902 -IC C1 C2 O2 HO2 1.5857 107.20 21.01 116.73 0.9638 -IC C2 C3 O3 HO3 1.5491 107.38 22.82 110.10 0.9389 -IC C3 C4 O4 HO4 1.4863 112.79 65.14 100.89 0.9815 -IC C5 C6 O6 HO6 1.5150 111.78 -69.76 108.04 0.9678 -IC C4 C5 C6 H6 1.4862 112.05 179.59 105.14 1.1218 -PATC FIRS NONE LAST NONE - -RESI INI3 0.000 ! cyclic allo-inositol - ! -GROU ! -ATOM C1 CC3161 0.140 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 -ATOM HO1 HCP1 0.420 ! | / -GROU ! H5-C5----C6 -ATOM C5 CC3161 0.140 ! / /\ -ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 -ATOM O5 OC311 -0.650 ! \/ HO3 \ / -ATOM HO5 HCP1 0.420 ! C4 | C1 -GROU ! / \ O3 H2 / \ -ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 -ATOM H2 HCA1 0.090 ! C3---C2 -ATOM O2 OC311 -0.650 ! | | -ATOM HO2 HCP1 0.420 ! H3 O2-HO2 -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC3161 0.140 -ATOM H6 HCA1 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 -BOND C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5975 112.20 52.30 109.96 1.5735 -IC C2 C3 C4 C5 1.5893 109.96 -50.28 112.65 1.5205 -IC C3 C2 C1 O1 1.5893 112.20 62.08 109.30 1.4095 -IC C3 C4 C5 C6 1.5735 112.65 52.32 114.65 1.5455 -IC C4 C5 C6 C1 1.5205 114.65 -54.93 111.58 1.5167 -IC C2 C3 C4 O4 1.5893 109.96 72.50 110.08 1.4172 -IC C3 C4 C5 O5 1.5735 112.65 177.95 112.67 1.4182 -IC C2 C3 C4 H4 1.5893 109.96 -171.59 106.26 1.0989 -IC C1 C2 C3 H3 1.5975 112.20 -65.52 111.91 1.0875 -IC O1 C1 C2 O2 1.4095 109.30 -69.67 112.98 1.3843 -IC C1 C2 C3 O3 1.5975 112.20 174.94 109.61 1.4280 -IC O1 C1 C2 H2 1.4095 109.30 173.79 101.66 1.0913 -IC C3 C4 C5 H5 1.5735 112.65 -70.51 113.19 1.0991 -IC O1 C2 *C1 H1 1.4095 109.30 124.45 105.27 1.0988 -IC O2 C1 *C2 C3 1.3843 112.98 131.75 112.20 1.5893 -IC O3 C4 *C3 H3 1.4280 111.28 -117.07 106.24 1.0875 -IC O3 C2 *C3 C4 1.4280 109.61 -122.64 109.96 1.5735 -IC O4 C3 *C4 C5 1.4172 110.08 -122.78 112.65 1.5205 -IC C6 C4 *C5 O5 1.5455 114.65 125.63 112.67 1.4182 -IC C4 C5 O5 HO5 1.5205 112.67 -63.56 98.13 0.9831 -IC C4 C5 C6 O6 1.5205 114.65 68.97 107.64 1.4395 -IC C2 C1 O1 HO1 1.5975 109.30 83.42 109.23 0.9576 -IC C1 C2 O2 HO2 1.5975 112.98 -136.65 106.93 0.9786 -IC C2 C3 O3 HO3 1.5893 109.61 86.54 109.26 0.9444 -IC C3 C4 O4 HO4 1.5735 110.08 51.12 110.65 0.9693 -IC C5 C6 O6 HO6 1.5455 107.64 -32.04 106.51 0.9912 -IC C4 C5 C6 H6 1.5205 114.65 -170.89 104.65 1.0958 -PATC FIRS NONE LAST NONE - -RESI INI4 0.000 ! cyclic l-chiro-inositol - ! -GROU ! -ATOM C1 CC3161 0.140 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 -ATOM HO1 HCP1 0.420 ! | / -GROU ! H5-C5----C6 -ATOM C5 CC3161 0.140 ! / /\ -ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 -ATOM O5 OC311 -0.650 ! \/ HO3 \ / -ATOM HO5 HCP1 0.420 ! C4 | C1 -GROU ! / \ O3 H2 / \ -ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 -ATOM H2 HCA1 0.090 ! C3---C2 -ATOM O2 OC311 -0.650 ! | | -ATOM HO2 HCP1 0.420 ! H3 O2-HO2 -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC3161 0.140 -ATOM H6 HCA1 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 -BOND C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.5740 105.16 58.42 113.42 1.4855 -IC C2 C3 C4 C5 1.4644 113.42 -53.08 113.80 1.5305 -IC C3 C2 C1 O1 1.4644 105.16 63.40 115.79 1.3814 -IC C3 C4 C5 C6 1.4855 113.80 46.77 109.75 1.5215 -IC C4 C5 C6 C1 1.5305 109.75 -53.36 110.80 1.4416 -IC C2 C3 C4 O4 1.4644 113.42 178.17 113.65 1.4325 -IC C3 C4 C5 O5 1.4855 113.80 169.65 113.09 1.4286 -IC C2 C3 C4 H4 1.4644 113.42 59.58 110.61 1.1498 -IC C1 C2 C3 H3 1.5740 105.16 -57.64 110.94 1.1157 -IC O1 C1 C2 O2 1.3814 115.79 -59.46 109.52 1.3913 -IC C1 C2 C3 O3 1.5740 105.16 179.81 108.46 1.4338 -IC O1 C1 C2 H2 1.3814 115.79 -179.44 103.85 1.0993 -IC C3 C4 C5 H5 1.4855 113.80 -71.41 107.97 1.1124 -IC O1 C2 *C1 H1 1.3814 115.79 115.70 104.48 1.1174 -IC O2 C1 *C2 C3 1.3913 109.52 122.85 105.16 1.4644 -IC O3 C4 *C3 H3 1.4338 109.12 -118.63 103.56 1.1157 -IC O3 C2 *C3 C4 1.4338 108.46 -121.39 113.42 1.4855 -IC O4 C3 *C4 C5 1.4325 113.65 128.74 113.80 1.5305 -IC C6 C4 *C5 O5 1.5215 109.75 122.89 113.09 1.4286 -IC C4 C5 O5 HO5 1.5305 113.09 -85.28 109.66 0.9400 -IC C4 C5 C6 O6 1.5305 109.75 68.97 109.31 1.4497 -IC C2 C1 O1 HO1 1.5740 115.79 69.79 102.92 0.9892 -IC C1 C2 O2 HO2 1.5740 109.52 139.42 115.26 0.9357 -IC C2 C3 O3 HO3 1.4644 108.46 -162.07 107.98 0.9637 -IC C3 C4 O4 HO4 1.4855 113.65 166.02 99.93 0.9451 -IC C5 C6 O6 HO6 1.5215 109.31 152.41 113.08 0.9748 -IC C4 C5 C6 H6 1.5305 109.75 -168.18 103.15 1.1311 -PATC FIRS NONE LAST NONE - -RESI INI5 0.000 ! cyclic muco-inositol - ! -GROU ! -ATOM C1 CC3161 0.140 ! -ATOM H1 HCA1 0.090 ! -ATOM O1 OC311 -0.650 ! O5-HO5 O6-HO6 -ATOM HO1 HCP1 0.420 ! | / -GROU ! H5-C5----C6 -ATOM C5 CC3161 0.140 ! / /\ -ATOM H5 HCA1 0.090 ! H4 / H6 \ H1 -ATOM O5 OC311 -0.650 ! \/ HO3 \ / -ATOM HO5 HCP1 0.420 ! C4 | C1 -GROU ! / \ O3 H2 / \ -ATOM C2 CC3161 0.140 ! HO4-O4 \| | / O1-HO1 -ATOM H2 HCA1 0.090 ! C3---C2 -ATOM O2 OC311 -0.650 ! | | -ATOM HO2 HCP1 0.420 ! H3 O2-HO2 -GROU ! -ATOM C3 CC3161 0.140 ! -ATOM H3 HCA1 0.090 ! -ATOM O3 OC311 -0.650 ! -ATOM HO3 HCP1 0.420 ! -GROU -ATOM C4 CC3161 0.140 -ATOM H4 HCA1 0.090 -ATOM O4 OC311 -0.650 -ATOM HO4 HCP1 0.420 -GROU -ATOM C6 CC3161 0.140 -ATOM H6 HCA1 0.090 -ATOM O6 OC311 -0.650 -ATOM HO6 HCP1 0.420 -! -BOND C1 O1 C1 H1 O1 HO1 C1 C6 C1 C2 -BOND C2 H2 C2 O2 O2 HO2 C2 C3 C3 H3 -BOND C3 O3 O3 HO3 C3 C4 C4 H4 C4 O4 -BOND O4 HO4 C4 C5 C5 H5 C5 C6 C6 H6 -BOND C6 O6 O6 HO6 C5 O5 O5 HO5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC C1 C2 C3 C4 1.4979 109.56 52.88 109.76 1.4642 -IC C2 C3 C4 C5 1.5120 109.76 -61.62 111.99 1.4932 -IC C3 C2 C1 O1 1.5120 109.56 175.45 111.65 1.4353 -IC C3 C4 C5 C6 1.4642 111.99 64.66 106.41 1.5193 -IC C4 C5 C6 C1 1.4932 106.41 -59.87 108.52 1.4864 -IC C2 C3 C4 O4 1.5120 109.76 70.28 114.33 1.4063 -IC C3 C4 C5 O5 1.4642 111.99 -172.02 111.44 1.4489 -IC C2 C3 C4 H4 1.5120 109.76 -179.72 112.06 1.1357 -IC C1 C2 C3 H3 1.4979 109.56 169.46 107.46 1.1292 -IC O1 C1 C2 O2 1.4353 111.65 -52.78 120.83 1.4150 -IC C1 C2 C3 O3 1.4979 109.56 -77.37 115.42 1.4650 -IC O1 C1 C2 H2 1.4353 111.65 62.49 105.79 1.1543 -IC C3 C4 C5 H5 1.4642 111.99 -50.16 105.18 1.1938 -IC O1 C2 *C1 H1 1.4353 111.65 -105.08 101.84 1.1025 -IC O2 C1 *C2 C3 1.4150 120.83 -131.78 109.56 1.5120 -IC O3 C4 *C3 H3 1.4650 113.83 112.33 107.48 1.1292 -IC O3 C2 *C3 C4 1.4650 115.42 130.25 109.76 1.4642 -IC O4 C3 *C4 C5 1.4063 114.33 -131.90 111.99 1.4932 -IC C6 C4 *C5 O5 1.5193 106.41 123.31 111.44 1.4489 -IC C4 C5 O5 HO5 1.4932 111.44 -170.85 112.60 0.9756 -IC C4 C5 C6 O6 1.4932 106.41 179.19 112.32 1.3870 -IC C2 C1 O1 HO1 1.4979 111.65 -13.46 112.02 0.9797 -IC C1 C2 O2 HO2 1.4979 120.83 -83.39 101.92 0.9639 -IC C2 C3 O3 HO3 1.5120 115.42 -54.05 119.02 0.9777 -IC C3 C4 O4 HO4 1.4642 114.33 -173.03 102.19 0.9893 -IC C5 C6 O6 HO6 1.5193 112.32 154.66 104.77 0.9679 -IC C4 C5 C6 H6 1.4932 106.41 59.35 113.49 1.0572 -PATC FIRS NONE LAST NONE - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!! Furanose monosaccharides; erh 10/24/07!!!!!! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -RESI ADEO 0.00 ! alpha-Deoxy-Ribose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! HO3--O3 H3 H21 H22 -ATOM HO5 HCP1 0.42 ! -GROUP ! -ATOM C2 CC3251 -0.18 ! -ATOM H21 HCA2 0.09 ! -ATOM H22 HCA2 0.09 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H21 C2 H22 C2 C3 -BOND C3 H3 C3 O3 O3 HO3 C3 C4 -BOND C4 H4 C4 O4 C4 C5 C5 H51 -BOND C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry -IC C4 O4 C1 C2 1.4309 108.67 -19.01 106.25 1.5278 -IC O4 C1 C2 C3 1.4258 106.25 -8.82 103.23 1.5178 -IC C1 C2 C3 C4 1.5278 103.23 31.05 101.83 1.5232 -IC C3 O4 *C4 C5 1.5232 101.44 124.05 113.01 1.5448 -IC C3 O4 *C4 H4 1.5232 101.44 -115.42 106.74 1.1134 -IC O4 C4 C5 O5 1.4309 113.01 -178.27 111.12 1.4304 -IC C4 C5 O5 HO5 1.5448 111.12 -87.73 110.40 0.9643 -IC O4 C4 *C5 H51 2.4824 32.04 59.71 109.84 1.1020 -IC O4 C4 *C5 H52 2.4824 32.04 -58.37 108.86 1.1027 -IC C2 O4 *C1 O1 1.5278 106.25 119.87 110.66 1.3905 -IC O4 C1 O1 HO1 1.4258 110.66 60.11 106.63 0.9584 -IC C2 O4 *C1 H1 1.5278 106.25 -119.86 107.45 1.1137 -IC C3 C1 *C2 H21 1.5178 103.23 118.42 111.24 1.1030 -IC C3 C1 *C2 H22 1.5178 103.23 -122.05 112.95 1.0962 -IC C2 C4 *C3 O3 1.5178 101.83 -120.07 112.49 1.4116 -IC C4 C3 O3 HO3 1.5232 112.49 -53.93 107.21 0.9673 -IC C2 C4 *C3 H3 1.5178 101.83 117.41 109.93 1.1144 - -RESI BDEO 0.00 ! beta-Deoxy-Ribose -GROUP ! -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ O1--HO1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / H1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! HO3--O3 H3 H21 H22 -ATOM HO5 HCP1 0.42 ! -GROUP ! -ATOM C2 CC3251 -0.18 ! -ATOM H21 HCA2 0.09 ! -ATOM H22 HCA2 0.09 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H21 C2 H22 C2 C3 -BOND C3 H3 C3 O3 O3 HO3 C3 C4 -BOND C4 H4 C4 O4 C4 C5 C5 H51 -BOND C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4309 108.67 -19.01 106.25 1.5278 -IC O4 C1 C2 C3 1.4258 106.25 -8.82 103.23 1.5178 -IC C1 C2 C3 C4 1.5278 103.23 31.05 101.83 1.5232 -IC C3 O4 *C4 C5 1.5232 101.44 124.05 113.01 1.5448 -IC C3 O4 *C4 H4 1.5232 101.44 -115.42 106.74 1.1134 -IC O4 C4 C5 O5 1.4309 113.01 -178.27 111.12 1.4304 -IC C4 C5 O5 HO5 1.5448 111.12 -87.73 110.40 0.9643 -IC O4 C4 *C5 H51 2.4824 32.04 59.71 109.84 1.1020 -IC O4 C4 *C5 H52 2.4824 32.04 -58.37 108.86 1.1027 -IC C2 O4 *C1 O1 1.5278 106.25 -119.87 110.66 1.3905 -IC O4 C1 O1 HO1 1.4258 110.66 60.11 106.63 0.9584 -IC C2 O4 *C1 H1 1.5278 106.25 119.86 107.45 1.1137 -IC C3 C1 *C2 H21 1.5178 103.23 118.42 111.24 1.1030 -IC C3 C1 *C2 H22 1.5178 103.23 -122.05 112.95 1.0962 -IC C2 C4 *C3 O3 1.5178 101.83 -120.07 112.49 1.4116 -IC C4 C3 O3 HO3 1.5232 112.49 -53.93 107.21 0.9673 -IC C2 C4 *C3 H3 1.5178 101.83 117.41 109.93 1.1144 - - -RESI ARIB 0.00 ! alpha-Ribose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! HO3--O3 H3 O2 H2 -ATOM HO5 HCP1 0.42 ! | -GROUP ! HO2 -ATOM C2 CC3151 0.14 ! -ATOM H2 HCA1 0.09 ! -ATOM O2 OC311 -0.65 ! -ATOM HO2 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H2 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 C5 C4 O4 -BOND C5 H51 C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4343 107.06 -43.51 102.91 1.5564 -IC O4 C1 C2 C3 1.4227 102.91 29.68 103.27 1.5615 -IC C1 C2 C3 C4 1.5564 103.27 -6.90 103.97 1.5386 -IC C3 O4 *C4 C5 1.5386 104.85 125.17 112.30 1.5446 -IC C3 O4 *C4 H4 1.5386 104.85 -116.42 106.12 1.1143 -IC O4 C4 C5 O5 1.4343 112.30 -178.59 110.88 1.4293 -IC C4 C5 O5 HO5 1.5446 110.88 -86.85 110.49 0.9639 -IC O5 C4 *C5 H51 1.4293 110.88 119.78 108.95 1.1027 -IC O5 C4 *C5 H52 1.4293 110.88 -122.02 109.96 1.1020 -IC C2 O4 *C1 O1 1.5564 102.91 122.54 109.76 1.4025 -IC O4 C1 O1 HO1 1.4227 109.76 66.79 107.33 0.9584 -IC C2 O4 *C1 H1 1.5564 102.91 -117.68 108.69 1.1117 -IC C3 C1 *C2 H2 1.5615 103.27 -113.35 106.87 1.1124 -IC C3 C1 *C2 O2 1.5615 103.27 127.46 116.16 1.4278 -IC C1 C2 O2 HO2 1.5564 116.16 -81.77 106.00 0.9665 -IC C2 C4 *C3 O3 1.5615 103.97 -125.04 111.07 1.4263 -IC C2 C4 *C3 H3 1.5615 103.97 115.28 109.94 1.1126 -IC C4 C3 O3 HO3 1.5386 111.07 -77.15 108.40 0.9644 -IC C2 C4 *C3 H4 1.5615 103.97 -95.69 28.61 2.1867 - -RESI BRIB 0.00 ! beta-Ribose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ O1--HO1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / H1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! HO3--O3 H3 O2 H2 -ATOM HO5 HCP1 0.42 ! | -GROUP ! HO2 -ATOM C2 CC3151 0.14 ! -ATOM H2 HCA1 0.09 ! -ATOM O2 OC311 -0.65 ! -ATOM HO2 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H2 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 C5 C4 O4 -BOND C5 H51 C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4343 107.06 -43.51 102.91 1.5564 -IC O4 C1 C2 C3 1.4227 102.91 29.68 103.27 1.5615 -IC C1 C2 C3 C4 1.5564 103.27 -6.90 103.97 1.5386 -IC C3 O4 *C4 C5 1.5386 104.85 125.17 112.30 1.5446 -IC C3 O4 *C4 H4 1.5386 104.85 -116.42 106.12 1.1143 -IC O4 C4 C5 O5 1.4343 112.30 -178.59 110.88 1.4293 -IC C4 C5 O5 HO5 1.5446 110.88 -86.85 110.49 0.9639 -IC O5 C4 *C5 H51 1.4293 110.88 119.78 108.95 1.1027 -IC O5 C4 *C5 H52 1.4293 110.88 -122.02 109.96 1.1020 -IC C2 O4 *C1 O1 1.5564 102.91 -122.54 109.76 1.4025 -IC O4 C1 O1 HO1 1.4227 109.76 66.79 107.33 0.9584 -IC C2 O4 *C1 H1 1.5564 102.91 117.68 108.69 1.1117 -IC C3 C1 *C2 H2 1.5615 103.27 -113.35 106.87 1.1124 -IC C3 C1 *C2 O2 1.5615 103.27 127.46 116.16 1.4278 -IC C1 C2 O2 HO2 1.5564 116.16 -81.77 106.00 0.9665 -IC C2 C4 *C3 O3 1.5615 103.97 -125.04 111.07 1.4263 -IC C2 C4 *C3 H3 1.5615 103.97 115.28 109.94 1.1126 -IC C4 C3 O3 HO3 1.5386 111.07 -77.15 108.40 0.9644 -IC C2 C4 *C3 H4 1.5615 103.97 -95.69 28.61 2.1867 - -RESI AARB 0.00 ! alpha-Arabinose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! HO3--O3 H3 H2 O2 -ATOM HO5 HCP1 0.42 ! | -GROUP ! HO2 -ATOM C2 CC3151 0.14 ! -ATOM H2 HCA1 0.09 ! -ATOM O2 OC311 -0.65 ! -ATOM HO2 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H2 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 C5 C4 O4 -BOND C5 H51 C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4319 108.67 -17.05 106.71 1.5578 -IC O4 C1 C2 C3 1.4302 106.71 -10.12 102.15 1.5355 -IC C1 C2 C3 C4 1.5578 102.15 31.25 101.91 1.5267 -IC C3 O4 *C4 C5 1.5267 102.62 124.20 112.49 1.5454 -IC C3 O4 *C4 H4 1.5267 102.62 -115.89 106.69 1.1135 -IC O4 C4 C5 O5 1.4319 112.49 -179.23 111.10 1.4305 -IC C4 C5 O5 HO5 1.5454 111.10 -93.06 110.47 0.9646 -IC O5 C4 *C5 H51 1.4305 111.10 119.95 108.87 1.1029 -IC O5 C4 *C5 H52 1.4305 111.10 -122.01 109.82 1.1021 -IC C2 O4 *C1 O1 1.5578 106.71 122.01 110.02 1.3992 -IC O4 C1 O1 HO1 1.4302 110.02 65.19 106.88 0.9590 -IC C2 O4 *C1 H1 1.5578 106.71 -118.66 107.16 1.1129 -IC C3 C1 *C2 H2 1.5355 102.15 115.71 109.19 1.1138 -IC C3 C1 *C2 O2 1.5355 102.15 -121.95 114.37 1.4285 -IC C1 C2 O2 HO2 1.5578 114.37 -171.75 108.32 0.9638 -IC C2 C4 *C3 O3 1.5355 101.91 -122.00 112.32 1.4206 -IC C2 C4 *C3 H3 1.5355 101.91 116.42 109.37 1.1143 -IC C4 C3 O3 HO3 1.5267 112.32 -53.24 107.21 0.9692 -IC C2 C4 *C3 H4 1.5355 101.91 -71.04 28.67 2.1783 - -RESI BARB 0.00 ! beta-Arabinose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! HO3--O3 H3 H2 O2 -ATOM HO5 HCP1 0.42 ! | -GROUP ! HO2 -ATOM C2 CC3151 0.14 ! -ATOM H2 HCA1 0.09 ! -ATOM O2 OC311 -0.65 ! -ATOM HO2 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H2 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 C5 C4 O4 -BOND C5 H51 C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4319 108.67 -17.05 106.71 1.5578 -IC O4 C1 C2 C3 1.4302 106.71 -10.12 102.15 1.5355 -IC C1 C2 C3 C4 1.5578 102.15 31.25 101.91 1.5267 -IC C3 O4 *C4 C5 1.5267 102.62 124.20 112.49 1.5454 -IC C3 O4 *C4 H4 1.5267 102.62 -115.89 106.69 1.1135 -IC O4 C4 C5 O5 1.4319 112.49 -179.23 111.10 1.4305 -IC C4 C5 O5 HO5 1.5454 111.10 -93.06 110.47 0.9646 -IC O5 C4 *C5 H51 1.4305 111.10 119.95 108.87 1.1029 -IC O5 C4 *C5 H52 1.4305 111.10 -122.01 109.82 1.1021 -IC C2 O4 *C1 O1 1.5578 106.71 -122.01 110.02 1.3992 -IC O4 C1 O1 HO1 1.4302 110.02 65.19 106.88 0.9590 -IC C2 O4 *C1 H1 1.5578 106.71 118.66 107.16 1.1129 -IC C3 C1 *C2 H2 1.5355 102.15 115.71 109.19 1.1138 -IC C3 C1 *C2 O2 1.5355 102.15 -121.95 114.37 1.4285 -IC C1 C2 O2 HO2 1.5578 114.37 -171.75 108.32 0.9638 -IC C2 C4 *C3 O3 1.5355 101.91 -122.00 112.32 1.4206 -IC C2 C4 *C3 H3 1.5355 101.91 116.42 109.37 1.1143 -IC C4 C3 O3 HO3 1.5267 112.32 -53.24 107.21 0.9692 -IC C2 C4 *C3 H4 1.5355 101.91 -71.04 28.67 2.1783 - -RESI ALYF 0.00 ! alpha-Lyxofuranose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! H3 O3 H2 O2 -ATOM HO5 HCP1 0.42 ! | | -GROUP ! HO3 HO2 -ATOM C2 CC3151 0.14 ! -ATOM H2 HCA1 0.09 ! -ATOM O2 OC311 -0.65 ! -ATOM HO2 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H2 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 C5 C4 O4 -BOND C5 H51 C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4315 107.76 -22.45 106.42 1.5606 -IC O4 C1 C2 C3 1.4298 106.42 -6.06 102.41 1.5494 -IC C1 C2 C3 C4 1.5606 102.41 29.67 101.01 1.5315 -IC C3 O4 *C4 C5 1.5315 102.23 127.07 113.37 1.5469 -IC C3 O4 *C4 H4 1.5315 102.23 -114.55 106.16 1.1145 -IC O4 C4 C5 O5 1.4315 113.37 172.78 110.88 1.4279 -IC C4 C5 O5 HO5 1.5469 110.88 -89.23 111.11 0.9627 -IC O5 C4 *C5 H51 1.4279 110.88 120.67 109.96 1.1012 -IC O5 C4 *C5 H52 1.4279 110.88 -120.92 109.55 1.1021 -IC C2 O4 *C1 O1 1.5606 106.42 121.62 109.95 1.3992 -IC O4 C1 O1 HO1 1.4298 109.95 66.51 107.28 0.9594 -IC C2 O4 *C1 H1 1.5606 106.42 -119.08 107.39 1.1123 -IC C3 C1 *C2 H2 1.5494 102.41 115.35 109.45 1.1122 -IC C3 C1 *C2 O2 1.5494 102.41 -123.37 114.05 1.4282 -IC C1 C2 O2 HO2 1.5606 114.05 104.03 106.69 0.9675 -IC C2 C4 *C3 O3 1.5494 101.01 118.58 111.21 1.4279 -IC C2 C4 *C3 H3 1.5494 101.01 -119.18 112.30 1.1095 -IC C4 C3 O3 HO3 1.5315 111.21 -32.26 108.53 0.9635 -IC C2 C4 *C3 H4 1.5494 101.01 -68.34 28.96 2.1721 - -RESI BLYF 0.00 ! beta-Lyxofuranose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! H3 O3 H2 O2 -ATOM HO5 HCP1 0.42 ! | | -GROUP ! HO3 HO2 -ATOM C2 CC3151 0.14 ! -ATOM H2 HCA1 0.09 ! -ATOM O2 OC311 -0.65 ! -ATOM HO2 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H2 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 C5 C4 O4 -BOND C5 H51 C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4315 107.76 -22.45 106.42 1.5606 -IC O4 C1 C2 C3 1.4298 106.42 -6.06 102.41 1.5494 -IC C1 C2 C3 C4 1.5606 102.41 29.67 101.01 1.5315 -IC C3 O4 *C4 C5 1.5315 102.23 127.07 113.37 1.5469 -IC C3 O4 *C4 H4 1.5315 102.23 -114.55 106.16 1.1145 -IC O4 C4 C5 O5 1.4315 113.37 172.78 110.88 1.4279 -IC C4 C5 O5 HO5 1.5469 110.88 -89.23 111.11 0.9627 -IC O5 C4 *C5 H51 1.4279 110.88 120.67 109.96 1.1012 -IC O5 C4 *C5 H52 1.4279 110.88 -120.92 109.55 1.1021 -IC C2 O4 *C1 O1 1.5606 106.42 -121.62 109.95 1.3992 -IC O4 C1 O1 HO1 1.4298 109.95 66.51 107.28 0.9594 -IC C2 O4 *C1 H1 1.5606 106.42 119.08 107.39 1.1123 -IC C3 C1 *C2 H2 1.5494 102.41 115.35 109.45 1.1122 -IC C3 C1 *C2 O2 1.5494 102.41 -123.37 114.05 1.4282 -IC C1 C2 O2 HO2 1.5606 114.05 104.03 106.69 0.9675 -IC C2 C4 *C3 O3 1.5494 101.01 118.58 111.21 1.4279 -IC C2 C4 *C3 H3 1.5494 101.01 -119.18 112.30 1.1095 -IC C4 C3 O3 HO3 1.5315 111.21 -32.26 108.53 0.9635 -IC C2 C4 *C3 H4 1.5494 101.01 -68.34 28.96 2.1721 - - -RESI AXYF 0.00 ! alpha-Xylofuranose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! H3 O3 O2 H2 -ATOM HO5 HCP1 0.42 ! | | -GROUP ! HO3 HO2 -ATOM C2 CC3151 0.14 ! -ATOM H2 HCA1 0.09 ! -ATOM O2 OC311 -0.65 ! -ATOM HO2 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H2 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 C5 C4 O4 -BOND C5 H51 C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4368 109.21 7.17 106.92 1.5609 -IC O4 C1 C2 C3 1.4288 106.92 -29.31 100.61 1.5256 -IC C1 C2 C3 C4 1.5609 100.61 38.33 101.22 1.5366 -IC C3 O4 *C4 C5 1.5366 105.95 126.07 111.10 1.5466 -IC C3 O4 *C4 H4 1.5366 105.95 -115.62 106.41 1.1129 -IC O4 C4 C5 O5 1.4368 111.10 -170.12 111.17 1.4292 -IC C4 C5 O5 HO5 1.5466 111.17 -86.81 110.69 0.9637 -IC O5 C4 *C5 H51 1.4292 111.17 119.44 108.73 1.1031 -IC O5 C4 *C5 H52 1.4292 111.17 -122.76 110.12 1.1017 -IC C2 O4 *C1 O1 1.5609 106.92 123.12 110.19 1.4024 -IC O4 C1 O1 HO1 1.4288 110.19 60.16 106.38 0.9603 -IC C2 O4 *C1 H1 1.5609 106.92 -117.24 106.84 1.1130 -IC C3 C1 *C2 H2 1.5256 100.61 -119.80 111.22 1.1086 -IC C3 C1 *C2 O2 1.5256 100.61 116.99 113.84 1.4299 -IC C1 C2 O2 HO2 1.5609 113.84 25.15 106.11 0.9678 -IC C2 C4 *C3 O3 1.5256 101.22 116.82 111.32 1.4223 -IC C2 C4 *C3 H3 1.5256 101.22 -120.45 112.39 1.1104 -IC C4 C3 O3 HO3 1.5366 111.32 68.17 107.50 0.9664 -IC C2 C4 *C3 H4 1.5256 101.22 -77.82 29.09 2.1676 - -RESI BXYF 0.00 ! beta-Xylofuranose -GROUP -ATOM O4 OC3C51 -0.40 ! -ATOM C1 CC3152 0.34 ! -ATOM H1 HCA1 0.09 ! HO5--O5 -ATOM O1 OC311 -0.65 ! \ O4 -ATOM HO1 HCP1 0.42 ! H51--C5 / \ H1 -ATOM C4 CC3153 0.11 ! / \ / \ / -ATOM H4 HCA1 0.09 ! H52 C4 C1 -GROUP ! / \ / \ -ATOM C5 CC321 0.05 ! H4 \ / O1--HO1 -ATOM H51 HCA2 0.09 ! C3----C2 -ATOM H52 HCA2 0.09 ! / \ / \ -ATOM O5 OC311 -0.65 ! H3 O3 O2 H2 -ATOM HO5 HCP1 0.42 ! | | -GROUP ! HO3 HO2 -ATOM C2 CC3151 0.14 ! -ATOM H2 HCA1 0.09 ! -ATOM O2 OC311 -0.65 ! -ATOM HO2 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -BOND O4 C1 C1 H1 C1 O1 O1 HO1 -BOND C1 C2 C2 H2 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 C5 C4 O4 -BOND C5 H51 C5 H52 C5 O5 O5 HO5 -! IC table; from minimized geometry* -IC C4 O4 C1 C2 1.4368 109.21 7.17 106.92 1.5609 -IC O4 C1 C2 C3 1.4288 106.92 -29.31 100.61 1.5256 -IC C1 C2 C3 C4 1.5609 100.61 38.33 101.22 1.5366 -IC C3 O4 *C4 C5 1.5366 105.95 126.07 111.10 1.5466 -IC C3 O4 *C4 H4 1.5366 105.95 -115.62 106.41 1.1129 -IC O4 C4 C5 O5 1.4368 111.10 -170.12 111.17 1.4292 -IC C4 C5 O5 HO5 1.5466 111.17 -86.81 110.69 0.9637 -IC O5 C4 *C5 H51 1.4292 111.17 119.44 108.73 1.1031 -IC O5 C4 *C5 H52 1.4292 111.17 -122.76 110.12 1.1017 -IC C2 O4 *C1 O1 1.5609 106.92 -123.12 110.19 1.4024 -IC O4 C1 O1 HO1 1.4288 110.19 60.16 106.38 0.9603 -IC C2 O4 *C1 H1 1.5609 106.92 117.24 106.84 1.1130 -IC C3 C1 *C2 H2 1.5256 100.61 -119.80 111.22 1.1086 -IC C3 C1 *C2 O2 1.5256 100.61 116.99 113.84 1.4299 -IC C1 C2 O2 HO2 1.5609 113.84 25.15 106.11 0.9678 -IC C2 C4 *C3 O3 1.5256 101.22 116.82 111.32 1.4223 -IC C2 C4 *C3 H3 1.5256 101.22 -120.45 112.39 1.1104 -IC C4 C3 O3 HO3 1.5366 111.32 68.17 107.50 0.9664 -IC C2 C4 *C3 H4 1.5256 101.22 -77.82 29.09 2.1676 - -!erh 3/19/08 -RESI AFRU 0.00 ! alpha-Fructofuranose -GROUP -ATOM O5 OC3C51 -0.40 ! -ATOM C2 CC3051 0.43 ! H61 H62 H11 H12 -ATOM O2 OC311 -0.65 ! \ / O5 \ / -ATOM HO2 HCP1 0.42 ! HO6-O6--C6 / \ C1--O1-HO1 -ATOM C5 CC3153 0.11 ! \ / \ / -ATOM H5 HCA1 0.09 ! C5 C2 -GROUP ! / \ / \ -ATOM C6 CC321 0.05 ! H5 \ / O2--HO2 -ATOM H61 HCA2 0.09 ! C4----C3 -ATOM H62 HCA2 0.09 ! / \ / \ -ATOM O6 OC311 -0.65 ! H4 O4 O3 H3 -ATOM HO6 HCP1 0.42 ! | | -GROUP ! HO4 HO3 -ATOM C1 CC321 0.05 ! -ATOM H11 HCA2 0.09 ! -ATOM H12 HCA2 0.09 ! -ATOM O1 OC311 -0.65 ! -ATOM HO1 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -GROUP ! -ATOM C4 CC3151 0.14 ! -ATOM H4 HCA1 0.09 ! -ATOM O4 OC311 -0.65 ! -ATOM HO4 HCP1 0.42 ! -BOND O5 C2 C2 C1 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 O4 O4 HO4 -BOND C4 C5 C5 H5 C5 C6 C5 O5 -BOND C6 H61 C6 H62 C6 O6 O6 HO6 -BOND C1 H11 C1 H12 C1 O1 O1 HO1 -! IC table; from minimized geometry* -IC C5 O5 C2 C3 1.4395 110.18 -3.87 105.48 1.5648 -IC O5 C2 C3 C4 1.4336 105.48 -22.42 101.84 1.5306 -IC C2 C3 C4 C5 1.5648 101.84 38.32 100.70 1.5279 -IC C4 O5 *C5 C6 1.5279 103.59 125.05 112.69 1.5464 -IC C4 O5 *C5 H5 1.5279 103.59 -115.88 106.71 1.1148 -IC O5 C5 C6 O6 1.4395 112.69 61.06 111.04 1.4266 -IC C5 C6 O6 HO6 1.5464 111.04 -54.34 109.23 0.9640 -IC O6 C5 *C6 H61 1.4266 111.04 120.13 109.35 1.1026 -IC O6 C5 *C6 H62 1.4266 111.04 -121.07 109.82 1.1014 -IC C3 O5 *C2 O2 1.5648 105.48 118.28 109.92 1.4008 -IC O5 C2 O2 HO2 1.4336 109.92 74.40 106.34 0.9587 -IC C4 C2 *C3 H3 1.5306 101.84 113.46 108.58 1.1157 -IC C4 C2 *C3 O3 1.5306 101.84 -124.07 116.26 1.4342 -IC C2 C3 O3 HO3 1.5648 116.26 -110.77 108.92 0.9651 -IC C3 C5 *C4 O4 1.5306 100.70 -121.44 112.56 1.4204 -IC C3 C5 *C4 H4 1.5306 100.70 116.39 109.75 1.1135 -IC C5 C4 O4 HO4 1.5279 112.56 -173.27 109.31 0.9636 -IC C3 C5 *C4 H5 1.5306 100.70 -71.96 28.83 2.1752 -IC C5 O5 C2 C1 1.4395 110.18 -125.10 106.36 1.5716 -IC O5 C2 C1 H11 1.4336 106.36 64.27 108.72 1.1000 -IC O5 C2 C1 H12 1.4336 106.36 -52.00 108.02 1.1012 -IC O5 C2 C1 O1 1.4336 106.36 -172.81 115.31 1.4354 -IC C2 C1 O1 HO1 1.5716 115.31 -62.37 108.51 0.9672 -IC O1 C2 *C1 H11 1.4354 115.31 -122.91 108.72 1.1000 -IC O1 C2 *C1 H12 1.4354 115.31 120.81 108.02 1.1012 - - -RESI BFRU 0.00 ! beta-Fructofuranose -GROUP -ATOM O5 OC3C51 -0.40 ! -ATOM C2 CC3051 0.43 ! H61 H62 H11 H12 -ATOM O2 OC311 -0.65 ! \ / O5 \ / -ATOM HO2 HCP1 0.42 ! HO6-O6--C6 / \ C1--O1-HO1 -ATOM C5 CC3153 0.11 ! \ / \ / -ATOM H5 HCA1 0.09 ! C5 C2 -GROUP ! / \ / \ -ATOM C6 CC321 0.05 ! H5 \ / O2--HO2 -ATOM H61 HCA2 0.09 ! C4----C3 -ATOM H62 HCA2 0.09 ! / \ / \ -ATOM O6 OC311 -0.65 ! H4 O4 O3 H3 -ATOM HO6 HCP1 0.42 ! | | -GROUP ! HO4 HO3 -ATOM C1 CC321 0.05 ! -ATOM H11 HCA2 0.09 ! -ATOM H12 HCA2 0.09 ! -ATOM O1 OC311 -0.65 ! -ATOM HO1 HCP1 0.42 ! -GROUP ! -ATOM C3 CC3151 0.14 ! -ATOM H3 HCA1 0.09 ! -ATOM O3 OC311 -0.65 ! -ATOM HO3 HCP1 0.42 ! -GROUP ! -ATOM C4 CC3151 0.14 ! -ATOM H4 HCA1 0.09 ! -ATOM O4 OC311 -0.65 ! -ATOM HO4 HCP1 0.42 ! -BOND O5 C2 C2 C1 C2 O2 O2 HO2 -BOND C2 C3 C3 H3 C3 O3 O3 HO3 -BOND C3 C4 C4 H4 C4 O4 O4 HO4 -BOND C4 C5 C5 H5 C5 C6 C5 O5 -BOND C6 H61 C6 H62 C6 O6 O6 HO6 -BOND C1 H11 C1 H12 C1 O1 O1 HO1 -! IC table; from minimized geometry* -IC C5 O5 C2 C3 1.4445 110.17 24.54 103.90 1.5535 -IC O5 C2 C3 C4 1.4287 103.90 -39.46 100.37 1.5308 -IC C2 C3 C4 C5 1.5535 100.37 38.82 101.99 1.5367 -IC C4 O5 *C5 C6 1.5367 106.18 125.52 112.09 1.5470 -IC C4 O5 *C5 H5 1.5367 106.18 -116.60 106.00 1.1142 -IC O5 C5 C6 O6 1.4445 112.09 59.25 111.08 1.4266 -IC C5 C6 O6 HO6 1.5470 111.08 -58.47 108.57 0.9643 -IC O6 C5 *C6 H61 1.4266 111.08 120.33 109.39 1.1023 -IC O6 C5 *C6 H62 1.4266 111.08 -120.82 109.55 1.1021 -IC C3 O5 *C2 O2 1.5535 103.90 -118.22 109.18 1.4035 -IC O5 C2 O2 HO2 1.4287 109.18 159.12 104.91 0.9617 -IC C4 C2 *C3 H3 1.5308 100.37 114.40 108.58 1.1131 -IC C4 C2 *C3 O3 1.5308 100.37 -122.50 115.94 1.4351 -IC C2 C3 O3 HO3 1.5535 115.94 -76.65 108.79 0.9673 -IC C3 C5 *C4 O4 1.5308 101.99 -122.06 112.87 1.4204 -IC C3 C5 *C4 H4 1.5308 101.99 116.11 109.34 1.1142 -IC C5 C4 O4 HO4 1.5367 112.87 -177.81 108.59 0.9641 -IC C3 C5 *C4 H5 1.5308 101.99 -88.31 28.76 2.1807 -IC C5 O5 C2 C1 1.4445 110.17 145.62 109.90 1.5622 -IC O5 C2 C1 H11 1.4287 109.90 62.33 108.75 1.1018 -IC O5 C2 C1 H12 1.4287 109.90 -54.09 107.90 1.1015 -IC O5 C2 C1 O1 1.4287 109.90 -174.69 113.93 1.4392 -IC C2 C1 O1 HO1 1.5622 113.93 -99.33 109.99 0.9653 -IC O1 C2 *C1 H11 1.4392 113.93 -122.98 108.75 1.1018 -IC O1 C2 *C1 H12 1.4392 113.93 120.60 107.90 1.1015 - - -!! PATCHES for the disaccharides !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -! diaxial 1<->1 linkage use for alpha,alpha(1<->1) trehalose -! crystals used for TREHAL03, YOXFOG, YOXFUM -PRES 11aa 0.22 ! axial to C1 and axial to C1' 1<->1 -dele atom 1HO1 -dele atom 2O1 -dele atom 2HO1 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O1 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C1 1.4759 106.06 103.46 121.25 1.4128 -IC 1C1 1O1 2C1 2O5 1.3408 121.25 103.54 107.68 1.4504 -IC 1O1 2C1 2O5 2C5 1.4128 107.68 64.56 108.29 1.4499 -IC 2O5 1O1 *2C1 2H1 1.4504 107.68 -109.80 112.98 1.0897 - -!axial-equatorial 1<->1 linkage for alpha,beta(1<->1) trehalose -! crystal used for TIQDUS -PRES 11ab 0.22 ! axial to C1 and equat to C1' 1<->1 -dele atom 1HO1 -dele atom 2O1 -dele atom 2HO1 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O1 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C1 1.4879 109.36 121.75 114.93 1.3543 -IC 1C1 1O1 2C1 2O5 1.4072 114.93 51.80 105.04 1.4974 -IC 1O1 2C1 2O5 2C5 1.3543 105.04 167.51 110.75 1.4328 -IC 2O5 1O1 *2C1 2H1 1.4974 105.04 111.19 99.50 1.1284 - -! equatorial-equatorial 1<->1 linkage for beta,beta (1<->) trehalose -! crystal disaccharide used for WACHOX -PRES 11bb 0.22 ! equat to C1 and equat to C1' 1<->1 -dele atom 1HO1 -dele atom 2O1 -dele atom 2HO1 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O1 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C1 1.4568 111.54 -56.58 115.54 1.3686 -IC 1C1 1O1 2C1 2O5 1.3693 115.54 -79.64 103.31 1.4023 -IC 1O1 2C1 2O5 2C5 1.3686 103.31 172.18 110.20 1.4519 -IC 2O5 1O1 *2C1 2H1 1.4023 103.31 127.53 109.38 1.0973 - -! axial-axial 1->2 linkage -! use for FABYOW axial mannopyranose -PRES 12aa 0.02 ! (i)1->2(i-1) axial at C1 and axial at C2 -dele atom 1HO2 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C2 CC3161 0.09 ! -ATOM 1O2 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O2 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C1 1C2 1O2 2C1 1.4748 111.74 -132.81 112.92 1.4036 ! psi -IC 1C2 1O2 2C1 2O5 1.4675 112.92 47.16 109.48 1.4290 ! phi -IC 2O5 1O2 *2C1 2C2 1.4290 109.48 124.60 110.70 1.5068 -IC 2O5 1O2 *2C1 2H1 1.4290 109.48 -116.61 107.55 1.1057 - -! axial-equatorial 1->2 linkage -! use for RESMOR alpha mannose (1->2) beta glucose -PRES 12ab 0.02 ! (i)1->2(i-1) axial at C1 and equatorial at C2 -dele atom 1HO2 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C2 CC3161 0.09 ! -ATOM 1O2 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O2 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C1 1C2 1O2 2C1 1.5772 113.82 115.32 117.71 1.4039 ! psi -IC 1C2 1O2 2C1 2O5 1.4740 117.71 86.93 109.52 1.3790 ! phi -IC 2O5 1O2 *2C1 2C2 1.3790 109.52 124.61 110.68 1.5068 -IC 2O5 1O2 *2C1 2H1 1.3790 109.52 -116.62 107.54 1.1057 - -! equatorial-axial 1->2 linkage -PRES 12ba 0.02 ! (i)1->2(i-1) equatorial at C1 and axial at C2 -dele atom 1HO2 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C2 CC3161 0.09 ! -ATOM 1O2 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O2 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C1 1C2 1O2 2C1 1.4742 111.77 -132.78 118.52 1.3902 ! psi -IC 1C2 1O2 2C1 2O5 1.5137 118.52 -168.07 108.63 1.4500 ! phi -IC 2O5 1O2 *2C1 2C2 1.4500 108.63 -122.09 110.89 1.5316 -IC 2O5 1O2 *2C1 2H1 1.4500 108.63 121.92 111.32 1.0837 - -! equatorial-equatorial 1->2 linkage -PRES 12bb 0.02 ! (i)1->2(i-1) equatorial at C1 and equatorial at C2 -dele atom 1HO2 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C2 CC3161 0.09 ! -ATOM 1O2 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O2 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C1 1C2 1O2 2C1 1.5351 110.95 117.14 118.52 1.3902 ! psi -IC 1C2 1O2 2C1 2O5 1.5137 118.52 -168.07 108.63 1.4500 ! phi -IC 2O5 1O2 *2C1 2C2 1.4500 108.63 -122.09 110.89 1.5316 -IC 2O5 1O2 *2C1 2H1 1.4500 108.63 121.92 111.32 1.0837 - -! axial-axial 1->3 linkage -PRES 13aa 0.02 ! (i)1->3(i-1) axial at C1 and axial at C3 -dele atom 1HO3 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C3 CC3161 0.09 ! -ATOM 1O3 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O3 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C2 1C3 1O3 2C1 1.5128 108.83 113.29 116.91 1.4039 ! psi -IC 1C3 1O3 2C1 2O5 1.5110 116.91 65.46 109.52 1.4630 ! phi -IC 2O5 1O3 *2C1 2C2 1.4630 109.52 124.61 110.68 1.5068 -IC 2O5 1O3 *2C1 2H1 1.4630 109.52 -116.62 107.54 1.1057 - -!axial-equatorial 1->3 linkage -! nigerose MOGLPR -PRES 13ab 0.02 ! (i)1->3(i-1) axial at C1 and equatorial at C3 -dele atom 1HO3 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C3 CC3161 0.09 ! -ATOM 1O3 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O3 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C2 1C3 1O3 2C1 1.5353 112.07 -141.32 116.91 1.4039 ! psi -IC 1C3 1O3 2C1 2O5 1.5110 116.91 65.46 109.52 1.4630 ! phi -IC 2O5 1O3 *2C1 2C2 1.4630 109.52 124.61 110.68 1.5068 -IC 2O5 1O3 *2C1 2H1 1.4630 109.52 -116.62 107.54 1.1057 - -!equatorial-axial 1->3 linkage -PRES 13ba 0.02 ! (i)1->3(i-1) equatorial at C1 and axial at C3 -dele atom 1HO3 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C3 CC3161 0.09 ! -ATOM 1O3 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O3 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C2 1C3 1O3 2C1 1.4976 117.50 -131.68 120.58 1.3902 ! psi -IC 1C3 1O3 2C1 2O5 1.4319 120.58 -100.16 108.63 1.4470 ! phi -IC 2O5 1O3 *2C1 2C2 1.4470 108.63 -122.09 110.89 1.5316 -IC 2O5 1O3 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 - -! equatorial (1->3) linkage -! LAMBIO3 beta glucose (1->3) beta glucose -PRES 13bb 0.02 ! (i)1->3(i-1) equatorial at C1 and equatorial at C3 -dele atom 1HO3 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C3 CC3161 0.09 ! -ATOM 1O3 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O3 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C2 1C3 1O3 2C1 1.5129 108.83 -131.68 123.77 1.3902 ! psi -IC 1C3 1O3 2C1 2O5 1.4801 123.77 -130.16 108.63 1.4780 ! phi -IC 2O5 1O3 *2C1 2C2 1.4780 108.63 -122.09 110.89 1.5316 -IC 2O5 1O3 *2C1 2H1 1.4780 108.63 121.92 111.32 1.0837 - -! axial-axial 1->4 linkage -! use when both units are galactose -! CITSIH10 -PRES 14aa 0.02 ! (i)1->4(i-1) axial at C1 and axial at C4 -dele atom 1HO4 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C4 CC3161 0.09 ! -ATOM 1O4 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O4 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C3 1C4 1O4 2C1 1.5075 110.40 -86.29 119.44 1.4036 ! psi -IC 1C4 1O4 2C1 2O5 1.4716 119.44 133.57 109.48 1.4490 ! phi -IC 2O5 1O4 *2C1 2C2 1.4490 109.48 124.57 110.72 1.5065 -IC 2O5 1O4 *2C1 2H1 1.4490 109.48 -116.61 107.55 1.1057 - - -! axial-equatorial 1->4 linkage -! use for MALTOS11 -PRES 14ab 0.02 ! (i)1->4(i-1) axial at C1 and equatorial at C4 -dele atom 1HO4 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C4 CC3161 0.09 ! -ATOM 1O4 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O4 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C3 1C4 1O4 2C1 1.5010 117.73 72.71 118.66 1.4036 ! psi -IC 1C4 1O4 2C1 2O5 1.4919 118.66 48.64 109.48 1.4570 ! phi -IC 2O5 1O4 *2C1 2C2 1.4570 109.48 124.57 110.72 1.5065 -IC 2O5 1O4 *2C1 2H1 1.4570 109.48 -116.61 107.55 1.1057 - -! equatorial-axial 1->4 linkage -PRES 14ba 0.02 ! (i)1->4(i-1) equatorial at C1 and axial at C4 -dele atom 1HO4 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C4 CC3161 0.09 ! -ATOM 1O4 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O4 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C3 1C4 1O4 2C1 1.5071 110.40 -86.30 121.00 1.3902 ! psi -IC 1C4 1O4 2C1 2O5 1.4560 121.00 -130.97 108.63 1.4470 ! phi -IC 2O5 1O4 *2C1 2C2 1.4470 108.63 -122.09 110.89 1.5316 -IC 2O5 1O4 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 - -! equatorial-equatorial 1->4 linkage -! LACTOS03, EYOCUQ01, CELLOB01 -PRES 14bb 0.02 ! (i)1->4(i-1) equatorial at C1 and equatorial at C4 -dele atom 1HO4 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C4 CC3161 0.09 ! -ATOM 1O4 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O4 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C3 1C4 1O4 2C1 1.5009 110.76 81.86 121.00 1.3902 ! psi -IC 1C4 1O4 2C1 2O5 1.4560 121.00 -130.97 108.63 1.4470 ! phi -IC 2O5 1O4 *2C1 2C2 1.4470 108.63 -122.09 110.89 1.5316 -IC 2O5 1O4 *2C1 2H1 1.4470 108.63 121.92 111.32 1.0837 - -! axial-equatorial 1->6 linkage -! MELBM01 -! galactose and glucose -! alpha,beta mellibiose hydrate -PRES 16ab -0.07 ! (i)1->6(i-1) axial at C1 and equatorial at C6 -dele atom 1HO6 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C6 CC321 0.00 ! -ATOM 1O6 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O6 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C5 1C6 1O6 2C1 1.5266 104.41 178.98 111.56 1.4036 ! PSI -IC 1C6 1O6 2C1 2O5 1.4492 111.56 71.24 109.48 1.4270 ! PHI -IC 2O5 1O6 *2C1 2C2 1.4270 109.48 124.57 110.72 1.5065 -IC 2O5 1O6 *2C1 2H1 1.4270 109.48 -116.57 107.58 1.1054 -!IC 1O6 2C1 2O5 2C5 1.4036 109.48 66.50 112.10 1.4061 -!IC 1O6 2C1 2C2 2C3 1.4036 110.72 -67.90 109.19 1.5200 - -! equatorial-equatorial 1->6 linkage -! GENTBSO1 -PRES 16bb -0.07 ! (i)1->6(i-1) equatorial at C1 and equatorial at C6 -dele atom 1HO6 -dele atom 2HO1 -dele atom 2O1 -ATOM 1C6 CC321 0.00 ! -ATOM 1O6 OC301 -0.36 ! -ATOM 2C1 CC3162 0.29 ! -BOND 1O6 2C1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C5 1C6 1O6 2C1 1.5616 105.37 172.71 113.93 1.3902 ! PSI -IC 1C6 1O6 2C1 2O5 1.4311 113.93 -63.49 108.63 1.4110 ! PHI -IC 2O5 1O6 *2C1 2C2 1.4110 108.63 -122.09 110.89 1.5316 -IC 2O5 1O6 *2C1 2H1 1.4110 108.63 121.92 111.32 1.0837 -IC 1O6 2C1 2O5 2C5 1.3902 108.63 176.53 113.95 1.4709 -IC 1O6 2C1 2C2 2C3 1.3902 110.89 178.57 113.29 1.4987 - -!!!!!!!!!!!!!!!!!!! -! O-alkyl patches ! -!!!!!!!!!!!!!!!!!!! -PRES OMEA 0.11 ! og adding axial O-methyl to C1 on pyranose -dele atom HO1 -ATOM C1 CC3162 0.29 ! -ATOM O1 OC301 -0.36 ! -ATOM CM CC331 -0.09 ! -ATOM HM1 HCA3 0.09 ! -ATOM HM2 HCA3 0.09 ! -ATOM HM3 HCA3 0.09 ! -BOND O1 CM -BOND CM HM1 CM HM2 CM HM3 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O5 C1 O1 CM 1.4477 109.89 66.08 108.74 1.4244 -IC C1 O1 CM HM1 1.4355 108.74 59.11 111.44 1.0883 -IC HM1 O1 *CM HM2 1.0883 111.44 119.69 113.64 1.0586 -IC HM3 O1 *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 - -PRES OMEB 0.11 ! og add equatorial O-methyl to C1 on pyranose -dele atom HO1 -ATOM C1 CC3162 0.29 ! -ATOM O1 OC301 -0.36 ! -ATOM CM CC331 -0.09 ! -ATOM HM1 HCA3 0.09 ! -ATOM HM2 HCA3 0.09 ! -ATOM HM3 HCA3 0.09 ! -BOND O1 CM -BOND CM HM1 CM HM2 CM HM3 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O5 C1 O1 CM 1.4138 114.30 -66.36 108.55 1.4077 -IC C1 O1 CM HM1 1.4353 108.55 41.11 109.39 1.0734 -IC HM1 O1 *CM HM2 1.0734 109.39 129.90 119.45 1.0441 -IC HM3 O1 *CM HM2 1.1148 107.24 -121.74 119.45 1.0441 - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -! O-alkyl patches for furanose ! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -PRES OMEF 0.20 ! erh adding an O-methyl to C1 on THF -dele atom H1A -ATOM C1 CC312C 0.29 ! -ATOM H1B HCA1C2 0.09 ! -ATOM OM OC301 -0.36 ! -ATOM CM CC331 -0.09 ! -ATOM HM1 HCA3 0.09 ! -ATOM HM2 HCA3 0.09 ! -ATOM HM3 HCA3 0.09 ! -BOND C1 OM OM CM -BOND CM HM1 CM HM2 CM HM3 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O1 C1 OM CM 1.4477 109.89 66.08 108.74 1.4244 -IC C1 OM CM HM1 1.4355 108.74 59.11 111.44 1.0883 -IC HM1 OM *CM HM2 1.0883 111.44 119.69 113.64 1.0586 -IC HM3 OM *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 - - -PRES FOMEA 0.11 ! erh adding alpha O-methyl to C1 on aldopentose -dele atom HO1 -ATOM C1 CC3152 0.29 ! -ATOM O1 OC301 -0.36 ! -ATOM CM CC331 -0.09 ! -ATOM HM1 HCA3 0.09 ! -ATOM HM2 HCA3 0.09 ! -ATOM HM3 HCA3 0.09 ! -BOND O1 CM -BOND CM HM1 CM HM2 CM HM3 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O4 C1 O1 CM 1.4477 109.89 66.08 108.74 1.4244 -IC C1 O1 CM HM1 1.4355 108.74 59.11 111.44 1.0883 -IC HM1 O1 *CM HM2 1.0883 111.44 119.69 113.64 1.0586 -IC HM3 O1 *CM HM2 1.1131 110.64 -122.99 113.64 1.0586 - -PRES FOMEB 0.11 ! erh add beta O-methyl to C1 on aldopentose -dele atom HO1 -ATOM C1 CC3152 0.29 ! -ATOM O1 OC301 -0.36 ! -ATOM CM CC331 -0.09 ! -ATOM HM1 HCA3 0.09 ! -ATOM HM2 HCA3 0.09 ! -ATOM HM3 HCA3 0.09 ! -BOND O1 CM -BOND CM HM1 CM HM2 CM HM3 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O4 C1 O1 CM 1.4138 114.30 -66.36 108.55 1.4077 -IC C1 O1 CM HM1 1.4353 108.55 41.11 109.39 1.0734 -IC HM1 O1 *CM HM2 1.0734 109.39 129.90 119.45 1.0441 -IC HM3 O1 *CM HM2 1.1148 107.24 -121.74 119.45 1.0441 - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!!PATCHES for the pyranose-furanose mixed di/polysaccharides !! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -PRES SUCR 0.00 ! pram; make sucrose, apply to AGLC,BFRU -dele atom 1HO1 -dele atom 2O2 -dele atom 2HO2 -GROU -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C2 CC3051 0.38 ! -ATOM 1H1 HCA1 0.09 ! -ATOM 1C5 CC3163 0.11 ! -ATOM 1H5 HCA1 0.09 ! -ATOM 1O5 OC3C61 -0.40 ! -ATOM 2O5 OC3C51 -0.40 ! -ATOM 2C5 CC3153 0.11 ! -ATOM 2H5 HCA1 0.09 ! -BOND 1O1 2C2 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C2 1.4300 108.97 106.13 115.17 1.4632 -IC 1C1 1O1 2C2 2O5 1.4159 115.17 -47.60 114.57 1.3880 -IC 1O1 2C2 2O5 2C5 1.4632 114.57 -100.55 109.86 1.4233 -IC 2O5 1O1 *2C2 2C1 1.3880 114.57 121.04 106.87 1.5052 - -PRES LCTL 0.02 ! pram; make lactulose, apply to BGAL,BFRU -dele atom 1HO1 -dele atom 2O4 -dele atom 2HO4 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC303 -0.36 ! -ATOM 2C4 CC3151 0.09 ! -BOND 1O1 2C4 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C4 1.4515 114.15 -92.26 115.45 1.4008 -IC 1C1 1O1 2C4 2C5 1.4006 115.45 176.86 109.78 1.5389 -IC 1O1 2C4 2C5 2O5 1.4008 109.78 -135.17 108.07 1.4194 -IC 2C5 1O1 *2C4 2H4 1.5389 109.78 128.08 113.16 1.1120 - -PRES MELZ 0.33 ! pram; make melezitose, apply to AGLC,BFRU,AGLC -dele atom 1HO1 -dele atom 2O2 -dele atom 2HO2 -dele atom 3HO1 -dele atom 2O3 -dele atom 2HO3 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C2 CC3051 0.38 ! -ATOM 3C1 CC3162 0.29 ! -ATOM 3O1 OC303 -0.36 ! -ATOM 2C3 CC3151 0.09 ! -BOND 1O1 2C2 3O1 2C3 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C2 1.4864 115.30 91.81 110.86 1.4247 -IC 1C1 1O1 2C2 2O5 1.3862 110.86 -33.24 115.81 1.4155 -IC 1O1 2C2 2O5 2C5 1.4247 115.81 -114.00 113.57 1.4046 -IC 2O5 1O1 *2C2 2C1 1.4155 115.81 122.86 110.13 1.5127 -IC 3O5 3C1 3O1 2C3 1.4242 109.54 96.75 115.32 1.4214 -IC 3C1 3O1 2C3 2C2 1.3627 115.32 -102.67 124.93 1.5043 -IC 3O1 2C3 2C4 2C5 1.4214 104.97 169.79 101.69 1.5772 -IC 2C4 3O1 *2C3 2H3 1.5070 104.97 -120.20 108.70 1.1059 - -PRES RAFF 0.24 ! pram; make raffinose, apply to AGLC,BFRU,AGAL -dele atom 1HO1 -dele atom 1O6 -dele atom 1HO6 -dele atom 2O2 -dele atom 2HO2 -dele atom 3HO1 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C2 CC3051 0.38 ! -ATOM 1C6 CC321 0.00 ! -ATOM 3O1 OC301 -0.36 ! -ATOM 3C1 CC3162 0.29 ! -BOND 1O1 2C2 3O1 1C6 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C2 1.4330 109.61 95.81 116.11 1.4566 -IC 1C1 1O1 2C2 2O5 1.4462 116.11 -7.56 118.83 1.4392 -IC 1O1 2C2 2O5 2C5 1.4566 118.83 -122.51 107.48 1.4250 -IC 2O5 1O1 *2C2 2C1 1.4392 118.83 114.24 111.93 1.5251 -IC 3O1 1H62 *1C6 1H61 1.4658 106.63 -109.22 114.93 1.0580 -IC 3O1 1C5 *1C6 1H62 1.4658 110.09 -115.22 106.51 1.1198 -IC 1C4 1C5 1C6 3O1 1.5349 110.61 64.23 110.09 1.4658 -IC 1C5 1C6 3O1 3C1 1.5047 110.09 -175.22 104.45 1.4109 -IC 1C6 3O1 3C1 3O5 1.4658 104.45 63.16 116.89 1.4028 -IC 3O5 3O1 *3C1 3C2 1.4028 116.89 119.18 104.50 1.5720 -IC 3O5 3O1 *3C1 3H1 1.4028 116.89 -127.41 115.53 1.1554 -IC 3O1 3C1 3O5 3C5 1.4109 116.89 52.69 110.57 1.4526 -IC 3O1 3C1 3C2 3C3 1.4109 104.50 -59.33 109.43 1.4788 - -PRES KES 0.33 ! pram; make Kestose, apply to AGLC,BFRU,BFRU -dele atom 1HO1 -dele atom 2O2 -dele atom 2HO2 -dele atom 2HO1 -dele atom 3O2 -dele atom 3HO2 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C2 CC3051 0.38 ! -ATOM 2C1 CC321 0.00 ! -ATOM 2O1 OC301 -0.36 ! -ATOM 3C2 CC3051 0.38 ! -BOND 1O1 2C2 2O1 3C2 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C2 1.4008 113.50 51.54 123.30 1.4618 -IC 1C1 1O1 2C2 2O5 1.4074 123.30 -54.14 116.69 1.4213 -IC 1O1 2C2 2O5 2C5 1.4618 116.69 -109.67 107.68 1.4768 -IC 2O5 1O1 *2C2 2C1 1.4213 116.69 130.90 107.46 1.4777 -IC 2O5 2C2 2C1 2O1 1.4213 115.04 -169.03 107.87 1.4427 -IC 2C2 2C1 2O1 3C2 1.4777 107.87 179.88 117.21 1.4349 -IC 2C1 2O1 3C2 3O5 1.4427 117.21 -39.67 121.12 1.4697 -IC 3O5 2O1 *3C2 3C1 1.4697 121.12 128.11 106.14 1.5693 - -PRES 6KES 0.33 ! pram; make 6-Kestose, apply to AGLC,BFRU,BFRU -dele atom 1HO1 -dele atom 2O2 -dele atom 2HO2 -dele atom 2HO6 -dele atom 3O2 -dele atom 3HO2 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C2 CC3051 0.38 ! -ATOM 2C6 CC321 0.00 ! -ATOM 2O6 OC301 -0.36 ! -ATOM 3C2 CC3051 0.38 ! -BOND 1O1 2C2 2O6 3C2 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C2 1.4445 117.22 61.40 115.79 1.4090 -IC 1C1 1O1 2C2 2O5 1.3966 115.79 -64.84 114.77 1.4404 -IC 1O1 2C2 2O5 2C5 1.4090 114.77 -124.86 109.61 1.4501 -IC 2O5 1O1 *2C2 2C1 1.4404 114.77 117.26 113.37 1.4838 -IC 2O5 2C5 2C6 2O6 1.4501 109.89 62.56 105.75 1.3648 -IC 2C5 2C6 2O6 3C2 1.5298 105.75 153.21 114.75 1.3764 -IC 2C6 2O6 3C2 3O5 1.3648 114.75 -57.88 109.92 1.4329 -IC 3O5 2O6 *3C2 3C1 1.4329 109.92 120.58 116.21 1.5692 - -PRES IMAL -0.07 ! pram; make isomaltulose, apply to AGLC,BFRU -dele atom 1HO1 -dele atom 2O6 -dele atom 2HO6 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC301 -0.36 ! -ATOM 2C6 CC321 0.00 ! -BOND 1O1 2C6 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C6 1.4274 113.06 68.37 118.23 1.4620 -IC 1C1 1O1 2C6 2C5 1.3693 118.23 161.18 106.41 1.459 -IC 1O1 2C6 2C5 2O5 1.4620 106.41 -63.39 106.10 1.4004 -IC 1O1 2C5 *2C6 2H61 1.4620 106.41 120.34 105.02 1.1560 -IC 1O1 2C5 *2C6 2H62 1.4620 106.41 -121.07 110.94 1.1468 - -PRES PLAN 0.24 ! pram; make PLANTE, apply to AGLC,BFRU,AGAL -dele atom 1HO1 -dele atom 2O2 -dele atom 2HO2 -dele atom 2O6 -dele atom 2HO6 -dele atom 3HO1 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C2 CC3051 0.38 ! -ATOM 2C6 CC321 0.00 ! -ATOM 3O1 OC301 -0.36 ! -ATOM 3C1 CC3162 0.29 ! -BOND 1O1 2C2 2C6 3O1 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C2 1.3822 114.36 80.45 120.43 1.4309 -IC 1C1 1O1 2C2 2O5 1.4567 120.43 5.53 119.11 1.4042 -IC 1O1 2C2 2O5 2C5 1.4309 119.11 -113.52 105.95 1.4748 -IC 2O5 1O1 *2C2 2C1 1.4042 119.11 108.56 105.90 1.5178 -IC 3O5 3C1 3O1 2C6 1.4274 111.54 61.62 112.57 1.4221 -IC 3C1 3O1 2C6 2C5 1.4012 112.57 176.39 106.00 1.5319 -IC 3O1 2C6 2C5 2O5 1.4221 106.00 45.34 112.96 1.4748 -IC 2O5 2C6 *2C5 2C4 1.4748 112.96 124.92 112.86 1.5581 -IC 3O1 2C5 *2C6 2H61 1.4221 106.00 -118.01 104.37 1.1089 -IC 3O1 2C5 *2C6 2H62 1.4221 106.00 126.30 110.67 1.0701 - -PRES PEKH 0.35 ! pram; make nystose, apply to AGLC,BFRU,BFRU,BFRU -dele atom 1HO1 -dele atom 2O2 -dele atom 2HO2 -dele atom 2HO1 -dele atom 3O2 -dele atom 3HO2 -dele atom 3HO1 -dele atom 4O2 -dele atom 4HO2 -ATOM 1C1 CC3162 0.29 ! -ATOM 1O1 OC302 -0.36 ! -ATOM 2C2 CC3051 0.38 ! -ATOM 2C1 CC321 0.00 ! -ATOM 2O1 OC301 -0.36 ! -ATOM 3C2 CC3051 0.38 ! -ATOM 3C1 CC321 0.00 ! -ATOM 3O1 OC301 -0.36 ! -ATOM 4C2 CC3051 0.38 ! -BOND 1O1 2C2 2O1 3C2 3O1 4C2 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O5 1C1 1O1 2C2 1.4165 109.15 106.82 122.56 1.4247 -IC 1C1 1O1 2C2 2O5 1.4014 122.56 -34.45 110.08 1.4075 -IC 1O1 2C2 2O5 2C5 1.4247 110.08 -98.88 111.59 1.4556 -IC 2O5 1O1 *2C2 2C1 1.4075 110.08 118.32 105.91 1.4725 -IC 2O5 2C2 2C1 2O1 1.4075 109.54 -83.81 110.44 1.4230 -IC 2C2 2C1 2O1 3C2 1.4725 110.44 -118.43 114.35 1.4027 -IC 2C1 2O1 3C2 3O5 1.4230 114.35 60.09 106.32 1.3911 -IC 3O5 2O1 *3C2 3C1 1.3911 106.32 111.99 105.47 1.4987 -IC 3O5 3C2 3C1 3O1 1.3911 105.74 176.59 108.46 1.4315 -IC 3C2 3C1 3O1 4C2 1.4987 108.46 -155.94 114.02 1.3926 -IC 3C1 3O1 4C2 4O5 1.4315 114.02 -48.90 115.91 1.3891 -IC 4O5 3O1 *4C2 4C1 1.3891 115.91 127.06 108.05 1.5197 - -PRES AR15 0.04 ! pram; make 1->5 arabinose disac, apply to AARB,AARB -dele atom 1HO1 ! angl and dihe params associated in this linkage have not been explicitly validated -dele atom 2O5 ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides -dele atom 2HO5 -dele atom 2HO1 -ATOM 1C1 CC3152 0.29 ! -ATOM 1O1 OC301 -0.36 ! -ATOM 2C5 CC321 0.00 ! -ATOM 2C1 CC3152 0.29 ! -ATOM 2O1 OC301 -0.36 ! -ATOM 2CM CC331 -0.09 ! -ATOM 2HM1 HCA3 0.09 ! -ATOM 2HM2 HCA3 0.09 ! -ATOM 2HM3 HCA3 0.09 ! -BOND 2O1 2CM -BOND 2CM 2HM1 2CM 2HM2 2CM 2HM3 -BOND 1O1 2C5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O4 1C1 1O1 2C5 1.4560 110.35 75.44 112.98 1.4384 -IC 1C1 1O1 2C5 2C4 1.3759 112.98 148.61 111.00 1.4291 -IC 1O1 2C5 2C4 2O4 1.4384 111.00 -56.56 107.21 1.4617 -IC 1O1 2C4 *2C5 2H51 1.4384 111.00 113.48 107.52 1.1042 -IC 1O1 2C4 *2C5 2H52 1.4384 111.00 -131.84 115.17 1.1078 -IC 2O4 2C1 2O1 2CM 1.3550 111.42 63.88 112.58 1.4052 -IC 2C1 2O1 2CM 2HM1 1.4614 112.58 56.64 111.38 1.1703 -IC 2HM1 2O1 *2CM 2HM2 1.1703 111.38 121.40 109.42 1.0655 -IC 2HM3 2O1 *2CM 2HM2 1.1108 108.98 -117.32 109.42 1.0655 - -PRES AB15 -0.07 ! pram; make 1->5 arabinose disac without methylation, apply to AARB,AARB -dele atom 1HO1 ! angl and dihe params associated in this linkage have not been explicitly validated -dele atom 2O5 ! using crystals. crystal validation was done on fructofuranose based di/poly-saccharides -dele atom 2HO5 -ATOM 1C1 CC3152 0.29 ! -ATOM 1O1 OC301 -0.36 ! -ATOM 2C5 CC321 0.00 ! -BOND 1O1 2C5 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1O4 1C1 1O1 2C5 1.4560 110.35 75.44 112.98 1.4384 -IC 1C1 1O1 2C5 2C4 1.3759 112.98 148.61 111.00 1.4291 -IC 1O1 2C5 2C4 2O4 1.4384 111.00 -56.56 107.21 1.4617 -IC 1O1 2C4 *2C5 2H51 1.4384 111.00 113.48 107.52 1.1042 -IC 1O1 2C4 *2C5 2H52 1.4384 111.00 -131.84 115.17 1.1078 - - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!! PATCHES for sialic acid-containing saccharides !!!!!!!!!!!!! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - - -PRES sa23e 0.01 ! og sialic acid alpha 2->3 equatorial -dele atom 1HO3 -dele atom 2HO2 -dele atom 2O2 -ATOM 1C3 CC3161 0.09 ! -ATOM 1O3 OC301 -0.36 ! -ATOM 2C2 CC3062 0.28 ! -BOND 1O3 2C2 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C2 1C3 1O3 2C2 1.5353 112.07 -141.32 116.91 1.4039 ! psi -IC 1C3 1O3 2C2 2O6 1.5110 116.91 -65.46 109.52 1.4630 ! phi -IC 2O6 1O3 *2C2 2C3 1.4630 109.52 124.61 110.68 1.5068 -IC 2O6 1O3 *2C2 2C1 1.4630 109.52 -116.62 107.54 1.1057 - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!! PATCHES for phosphorylated inositols (the PIPs) !!!!!!!!!!!! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -! patches to make PIP2 and PIP3 charge variants; PO4 or PO4H at inositol C3,C4,C5 -! charges and chemical types based on patches from sairam in toppar_allxx_sugar_model.str - -PRES I3P1 -1.00 ! add PO4H at C3 of inositol -DELE ATOM HO3 -GROUP -ATOM C13 CC3161 0.01 ! -ATOM H3 HCA1 0.09 ! axial Hydrogen -ATOM O3 OC30P -0.62 ! -ATOM P3 PC 1.50 ! -ATOM OP32 OC312 -0.68 ! -ATOM OP33 OC2DP -0.82 ! C15 -ATOM OP34 OC2DP -0.82 ! \ -ATOM H32 HCP1 0.34 ! C14 - ! / - ! / - ! C12------C13 - ! /\ - ! H3 O3 - ! | - ! (-)OP34--P3--OP33(-) - ! | - ! OP32--H32 -BOND O3 P3 OP32 P3 OP33 P3 OP34 P3 OP32 H32 -!Thermalized IC -IC C15 C14 C13 O3 1.5364 112.47 -174.92 109.44 1.4102 -IC C14 O3 *C13 H3 1.5323 109.44 -120.96 109.46 1.1223 -IC C14 C13 O3 P3 1.5323 109.44 -84.54 127.66 1.5968 -IC C13 O3 P3 OP32 1.4102 127.66 -174.21 102.94 1.5071 -IC O3 OP32 *P3 OP33 1.5968 102.94 113.03 118.81 1.5471 -IC O3 OP32 *P3 OP34 1.5968 102.94 -113.60 109.37 1.4811 -IC O3 P3 OP32 H32 1.6634 92.04 17.38 110.00 0.9486 - -PRES I3P2 -2.00 ! add PO4 at C3 of inositol -DELE ATOM HO3 -GROUP -ATOM C13 CC3161 -0.09 ! -ATOM H3 HCA1 0.09 ! axial Hydrogen -ATOM O3 OC30P -0.40 ! -ATOM P3 PC 1.10 ! -ATOM OP32 OC2DP -0.90 ! -ATOM OP33 OC2DP -0.90 ! C15 -ATOM OP34 OC2DP -0.90 ! \ - ! C14 - ! / - ! / - ! C12------C13 - ! /\ - ! H3 O3 - ! | - ! (-)OP34--P3--OP33(-) - ! | - ! OP32(-) -BOND O3 P3 OP32 P3 OP33 P3 OP34 P3 -!Thermalized IC -IC C15 C14 C13 O3 1.5364 112.47 -174.92 109.44 1.4102 -IC C14 O3 *C13 H3 1.5323 109.44 -120.96 109.46 1.1223 -IC C14 C13 O3 P3 1.5323 109.44 -84.54 127.66 1.5968 -IC C13 O3 P3 OP32 1.4102 127.66 -174.21 102.94 1.5071 -IC O3 OP32 *P3 OP33 1.5968 102.94 113.03 118.81 1.5471 -IC O3 OP32 *P3 OP34 1.5968 102.94 -113.60 109.37 1.4811 - -PRES I4P1 -1.00 ! add PO4H at C4 of inositol -DELE ATOM HO4 -GROUP -ATOM C14 CC3161 0.01 ! -ATOM H4 HCA1 0.09 ! axial Hydrogen -ATOM O4 OC30P -0.62 ! -ATOM P4 PC 1.50 ! -ATOM OP42 OC312 -0.68 ! -ATOM OP43 OC2DP -0.82 ! C16 -ATOM OP44 OC2DP -0.82 ! \ -ATOM H42 HCP1 0.34 ! C15 - ! / - ! / - ! C13-----C14 - ! /\ - ! H4 O4 - ! | - ! (-)O44--P4--O43(-) - ! | - ! O42--H42 -BOND O4 P4 OP42 P4 OP43 P4 OP44 P4 OP42 H42 -!Thermalized IC -IC C16 C15 C14 O4 1.5364 112.47 -174.92 109.44 1.4102 -IC C15 O4 *C14 H4 1.5323 109.44 -120.96 109.46 1.1223 -IC C15 C14 O4 P4 1.5323 109.44 -84.54 127.66 1.5968 -IC C14 O4 P4 OP42 1.4102 127.66 -174.21 102.94 1.5071 -IC O4 OP42 *P4 OP43 1.5968 102.94 113.03 118.81 1.5471 -IC O4 OP42 *P4 OP44 1.5968 102.94 -113.60 109.37 1.4811 -IC O4 P4 OP42 H42 1.6634 92.04 17.38 110.00 0.9486 - -PRES I4P2 -2.00 ! add PO4 at C4 of inositol -DELE ATOM HO4 -GROUP -ATOM C14 CC3161 -0.09 ! -ATOM H4 HCA1 0.09 ! axial Hydrogen -ATOM O4 OC30P -0.40 ! -ATOM P4 PC 1.10 ! -ATOM OP42 OC2DP -0.90 ! -ATOM OP43 OC2DP -0.90 ! C16 -ATOM OP44 OC2DP -0.90 ! \ - ! C15 - ! / - ! / - ! C13-----C14 - ! /\ - ! H4 O4 - ! | - ! (-)O44--P4--O43(-) - ! | - ! O42(-) -BOND O4 P4 OP42 P4 OP43 P4 OP44 P4 -!Thermalized IC -IC C16 C15 C14 O4 1.5364 112.47 -174.92 109.44 1.4102 -IC C15 O4 *C14 H4 1.5323 109.44 -120.96 109.46 1.1223 -IC C15 C14 O4 P4 1.5323 109.44 -84.54 127.66 1.5968 -IC C14 O4 P4 OP42 1.4102 127.66 -174.21 102.94 1.5071 -IC O4 OP42 *P4 OP43 1.5968 102.94 113.03 118.81 1.5471 -IC O4 OP42 *P4 OP44 1.5968 102.94 -113.60 109.37 1.4811 - -PRES I5P1 -1.00 ! add PO4H at C5 of inositol -DELE ATOM HO5 -GROUP -ATOM C15 CC3161 0.01 ! -ATOM H5 HCA1 0.09 ! axial Hydrogen -ATOM O5 OC30P -0.62 ! -ATOM P5 PC 1.50 ! -ATOM OP52 OC312 -0.68 ! -ATOM OP53 OC2DP -0.82 ! C11 -ATOM OP54 OC2DP -0.82 ! \ -ATOM H52 HCP1 0.34 ! C16 - ! / - ! / - ! C14-----C15 - ! /\ - ! H5 O5 - ! | - ! (-)OP54--P5--OP53(-) - ! | - ! OP52--H52 -BOND O5 P5 OP52 P5 OP53 P5 OP54 P5 OP52 H52 -!Thermalized IC -IC C11 C16 C16 O5 1.5364 112.47 -174.92 109.44 1.4102 -IC C16 O5 *C15 H5 1.5323 109.44 -120.96 109.46 1.1223 -IC C16 C15 O5 P5 1.5323 109.44 -84.54 127.66 1.5968 -IC C14 O5 P5 OP52 1.4102 127.66 -174.21 102.94 1.5071 -IC O5 OP52 *P5 OP53 1.5968 102.94 113.03 118.81 1.5471 -IC O5 OP52 *P5 OP54 1.5968 102.94 -113.60 109.37 1.4811 -IC O5 P5 OP52 H52 1.6634 92.04 17.38 110.00 0.9486 - -PRES I5P2 -2.00 ! add PO4 at C5 of inositol -DELE ATOM HO5 -GROUP -ATOM C15 CC3161 -0.09 ! -ATOM H5 HCA1 0.09 ! axial Hydrogen -ATOM O5 OC30P -0.40 ! -ATOM P5 PC 1.10 ! -ATOM OP52 OC2DP -0.90 ! -ATOM OP53 OC2DP -0.90 ! C11 -ATOM OP54 OC2DP -0.90 ! \ - ! C16 - ! / - ! / - ! C14-----C15 - ! /\ - ! H5 O5 - ! | - ! (-)OP54--P5--OP53(-) - ! | - ! OP52(-) -BOND O5 P5 OP52 P5 OP53 P5 OP54 P5 -!Thermalized IC -IC C11 C16 C16 O5 1.5364 112.47 -174.92 109.44 1.4102 -IC C16 O5 *C15 H5 1.5323 109.44 -120.96 109.46 1.1223 -IC C16 C15 O5 P5 1.5323 109.44 -84.54 127.66 1.5968 -IC C14 O5 P5 OP52 1.4102 127.66 -174.21 102.94 1.5071 -IC O5 OP52 *P5 OP53 1.5968 102.94 113.03 118.81 1.5471 -IC O5 OP52 *P5 OP54 1.5968 102.94 -113.60 109.37 1.4811 - -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! -!! PATCHES for Sulphates by Sairam !!!!!!!!!!!! -!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - -PRES SUF1A -0.80 ! Sulfate at alpha C1 position -dele atom HO1 - -GROUP -ATOM C1 CC3162 0.01 -ATOM H1 HCA1 0.09 -ATOM O1 OC30P -0.28 -ATOM S1 SC 1.33 -ATOM OS12 OC2DP -0.65 -ATOM OS13 OC2DP -0.65 -ATOM OS14 OC2DP -0.65 - -BOND O1 S1 OS12 S1 OS13 S1 OS14 S1 - -IC C5 O5 C1 O1 1.4305 111.50 63.93 108.22 1.4352 -IC O5 O1 *C1 H1 1.5613 108.22 -116.76 114.09 1.1193 -IC O5 C1 O1 S1 1.5613 108.22 131.56 117.57 1.5527 -IC C1 O1 S1 OS12 1.4352 117.57 177.25 104.11 1.4504 -IC O1 OS12 *S1 OS13 1.5527 104.11 112.40 113.72 1.4529 -IC O1 OS12 *S1 OS14 1.5527 104.11 -114.18 114.03 1.4500 - -PRES SUF1B -0.80 ! Sulfate at beta C1 position -dele atom HO1 - -GROUP -ATOM C1 CC3162 0.01 -ATOM H1 HCA1 0.09 -ATOM O1 OC30P -0.28 -ATOM S1 SC 1.33 -ATOM OS12 OC2DP -0.65 -ATOM OS13 OC2DP -0.65 -ATOM OS14 OC2DP -0.65 - -BOND O1 S1 OS12 S1 OS13 S1 OS14 S1 - -IC C5 O5 C1 O1 1.4305 111.50 174.93 108.22 1.4352 -IC O5 O1 *C1 H1 1.5613 108.22 116.76 114.09 1.1193 -IC O5 C1 O1 S1 1.5613 108.22 131.56 117.57 1.5527 -IC C1 O1 S1 OS12 1.4352 117.57 177.25 104.11 1.4504 -IC O1 OS12 *S1 OS13 1.5527 104.11 112.40 113.72 1.4529 -IC O1 OS12 *S1 OS14 1.5527 104.11 -114.18 114.03 1.4500 - -PRES SUF2A -1.00 ! Sulfate at axial C2 position -dele atom HO2 - -GROUP -ATOM C2 CC3161 -0.19 -ATOM H2 HCA1 0.09 -ATOM O2 OC30P -0.28 -ATOM S2 SC 1.33 -ATOM OS22 OC2DP -0.65 -ATOM OS23 OC2DP -0.65 -ATOM OS24 OC2DP -0.65 - -BOND O2 S2 OS22 S2 OS23 S2 OS24 S2 - -IC O5 C1 C2 O2 1.4305 111.50 -60.93 108.22 1.4352 -IC C1 O2 *C2 H2 1.5613 108.22 116.76 114.09 1.1193 -IC C1 C2 O2 S2 1.5613 108.22 131.56 117.57 1.5527 -IC C2 O2 S2 OS22 1.4352 117.57 177.25 104.11 1.4504 -IC O2 OS22 *S2 OS23 1.5527 104.11 112.40 113.72 1.4529 -IC O2 OS22 *S2 OS24 1.5527 104.11 -114.18 114.03 1.4500 - -PRES SUF2B -1.00 ! Sulfate at equitorial C2 position -dele atom HO2 - -GROUP -ATOM C2 CC3161 -0.19 -ATOM H2 HCA1 0.09 -ATOM O2 OC30P -0.28 -ATOM S2 SC 1.33 -ATOM OS22 OC2DP -0.65 -ATOM OS23 OC2DP -0.65 -ATOM OS24 OC2DP -0.65 - -BOND O2 S2 OS22 S2 OS23 S2 OS24 S2 - -IC O5 C1 C2 O2 1.4305 111.50 -170.93 108.22 1.4352 -IC C1 O2 *C2 H2 1.5613 108.22 -116.76 114.09 1.1193 -IC C1 C2 O2 S2 1.5613 108.22 131.56 117.57 1.5527 -IC C2 O2 S2 OS22 1.4352 117.57 177.25 104.11 1.4504 -IC O2 OS22 *S2 OS23 1.5527 104.11 112.40 113.72 1.4529 -IC O2 OS22 *S2 OS24 1.5527 104.11 -114.18 114.03 1.4500 - -PRES SUF3A -1.00 ! Sulfate at axial C3 position -dele atom HO3 - -GROUP -ATOM C3 CC3161 -0.19 -ATOM H3 HCA1 0.09 -ATOM O3 OC30P -0.28 -ATOM S3 SC 1.33 -ATOM OS32 OC2DP -0.65 -ATOM OS33 OC2DP -0.65 -ATOM OS34 OC2DP -0.65 - -BOND O3 S3 OS32 S3 OS33 S3 OS34 S3 - -IC C1 C2 C3 O3 1.5413 114.47 71.07 109.68 1.4364 -IC C2 O3 *C3 H3 1.5146 109.68 -119.48 114.05 1.1261 -IC C2 C3 O3 S3 1.5146 109.68 125.46 115.96 1.5805 -IC C3 O3 S3 OS32 1.4364 115.96 176.98 104.32 1.4471 -IC O3 OS32 *S3 OS33 1.5805 104.32 111.57 114.64 1.4516 -IC O3 OS32 *S3 OS34 1.5805 104.32 -111.89 114.79 1.4496 - -PRES SUF3B -1.00 ! Sulfate at equitorial C3 position -dele atom HO3 - -GROUP -ATOM C3 CC3161 -0.19 -ATOM H3 HCA1 0.09 -ATOM O3 OC30P -0.28 -ATOM S3 SC 1.33 -ATOM OS32 OC2DP -0.65 -ATOM OS33 OC2DP -0.65 -ATOM OS34 OC2DP -0.65 - -BOND O3 S3 OS32 S3 OS33 S3 OS34 S3 - -IC C1 C2 C3 O3 1.5397 112.35 179.14 111.07 1.4293 -IC C2 O3 *C3 H3 1.5217 111.07 115.81 106.51 1.1190 -IC C2 C3 O3 S3 1.5217 111.07 88.75 123.02 1.5789 -IC C3 O3 S3 OS32 1.4293 123.02 -165.25 103.14 1.4482 -IC O3 OS32 *S3 OS33 1.5789 103.14 111.60 114.04 1.4527 -IC O3 OS32 *S3 OS34 1.5789 103.14 -114.44 114.19 1.4494 - - -PRES SUF4A -1.00 ! Sulfate at axial C4 position -dele atom HO4 - -GROUP -ATOM C4 CC3161 -0.19 -ATOM H4 HCA1 0.09 -ATOM O4 OC30P -0.28 -ATOM S4 SC 1.33 -ATOM OS42 OC2DP -0.65 -ATOM OS43 OC2DP -0.65 -ATOM OS44 OC2DP -0.65 - -BOND O4 S4 OS42 S4 OS43 S4 OS44 S4 - -IC C2 C3 C4 O4 1.5156 110.32 -64.72 111.35 1.4312 -IC C3 O4 *C4 H4 1.5118 111.35 122.25 113.81 1.1233 -IC C3 C4 O4 S4 1.5118 111.35 -108.94 116.63 1.5860 -IC C4 O4 S4 OS42 1.4312 116.63 -179.91 103.62 1.4478 -IC O4 OS42 *S4 OS43 1.5860 103.62 111.53 114.38 1.4512 -IC O4 OS42 *S4 OS44 1.5860 103.62 -113.15 114.60 1.4494 - - -PRES SUF4B -1.00 ! Sulfate at equitorial C4 position -dele atom HO4 - -GROUP -ATOM C4 CC3161 -0.19 -ATOM H4 HCA1 0.09 -ATOM O4 OC30P -0.28 -ATOM S4 SC 1.33 -ATOM OS42 OC2DP -0.65 -ATOM OS43 OC2DP -0.65 -ATOM OS44 OC2DP -0.65 - -BOND O4 S4 OS42 S4 OS43 S4 OS44 S4 - -IC C2 C3 C4 O4 1.5146 109.17 170.97 110.74 1.4309 -IC C3 O4 *C4 H4 1.5121 110.74 -123.52 114.80 1.1229 -IC C3 C4 O4 S4 1.5121 110.74 110.03 115.71 1.5894 -IC C4 O4 S4 OS42 1.4309 115.71 -178.78 103.74 1.4477 -IC O4 OS42 *S4 OS43 1.5894 103.74 113.11 114.55 1.4496 -IC O4 OS42 *S4 OS44 1.5894 103.74 -111.86 114.39 1.4516 - -PRES SUF6 -1.00 ! Sulfate at C6 -dele atom HO6 - -GROUP -ATOM C6 CC321 -0.28 -ATOM H61 HCA2 0.09 -ATOM H62 HCA2 0.09 -ATOM O6 OC30P -0.28 -ATOM S6 SC 1.33 -ATOM OS62 OC2DP -0.65 -ATOM OS63 OC2DP -0.65 -ATOM OS64 OC2DP -0.65 - -BOND O6 S6 OS62 S6 OS63 S6 OS64 S6 - -IC O5 C5 C6 O6 1.4383 108.81 76.01 109.30 1.4275 -IC C5 O6 *C6 H61 1.5222 109.30 120.33 111.18 1.1156 -IC C5 O6 *C6 H62 1.5222 109.30 -118.94 111.25 1.1168 -IC C5 C6 O6 S6 1.5222 109.30 169.79 115.83 1.5647 -IC C6 O6 S6 OS62 1.4275 115.83 177.39 103.52 1.4539 -IC O6 OS62 *S6 OS63 1.5647 103.52 114.97 113.22 1.4527 -IC O6 OS62 *S6 OS64 1.5647 103.52 -113.66 112.94 1.4539 - - -!adapted from 16bb; used for linkage btw A-sialic acid and other carbohydrate; mjyang -PRES sa26e -0.08 ! (i)2->6(i-1) equatorial at C2 and equatorial at C6 -dele atom 1HO6 -dele atom 2HO2 -dele atom 2O2 -ATOM 1C6 CC321 0.00 ! -ATOM 1O6 OC301 -0.36 ! -ATOM 2C2 CC3062 0.28 ! -BOND 1O6 2C2 -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC 1C5 1C6 1O6 2C2 1.5616 106.87 168.41 113.93 1.3902 ! PSI -IC 1C6 1O6 2C2 2O6 1.4311 113.73 51.33 111.43 1.4110 ! PHI -IC 2O6 1O6 *2C2 2C3 1.4110 111.40 115.09 99.69 1.5316 -IC 2O6 1O6 *2C2 2C1 1.4110 111.43 -123.72 109.62 1.0837 -IC 1O6 2C2 2O6 2C6 1.3902 111.43 166.53 113.95 1.4709 -IC 1O6 2C2 2C3 2C4 1.3902 99.89 -170.57 112.29 1.4987 - - - - -* -------------------------------------------------------------------------- * -* CGenFF: Topology for the Charmm General Force Field v. 3.0.1 * -* for Small Molecule Drug Design * -* -------------------------------------------------------------------------- * -* -36 1 - -! -------------------------------------------------------------------------- ! -! References: - K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, ! -! J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov and ! -! A. D. Mackerell Jr., J. Comput. Chem. 2010, 31, 671-690. ! -! - W. Yu, X. He, K. Vanommeslaeghe, A. D. MacKerell Jr., ! -! J. Comput. Chem. 2012, 33, 2451-2468. ! -! -------------------------------------------------------------------------- ! -! Notes: - CGenFF is an ongoing project that is updated regularly. Please ! -! check http://mackerell.umaryland.edu/~kenno/cgenff/download.html ! -! and/or http://mackerell.umaryland.edu/ for updates! ! -! - As more functional groups will be introduced, small changes in ! -! existing parameters and/or charges may occur. ! -! - Comments in this file may be misleading. ! -! -------------------------------------------------------------------------- ! -! Contributors: abar = Arghya Barman ! -! adm = Alexander D. MacKerell Jr. ! -! alr = Ashley L. Ringer ! -! cacha = Chayan Acharya ! -! ctsai = Cheng-Chieh Tsai ! -! ed = Eva Darian ! -! ejd = Elizabeth J. Denning ! -! erh = Elizabeth R. Hatcher Frush ! -! isg = Ignacio Soteras Gutiérrez ! -! jal = Justin A. Lemkul ! -! jhs = JiHyun Shim ! -! kevo = Kenno VanOmmeslaeghe ! -! kundu = Sibsankar Kundu ! -! lf = Lei Fang ! -! lsk = Lakkaraju Sirish Kaushik ! -! mcs = Meagan C. Small ! -! mnoon = Muhammad Noon ! -! my = Mingjun Yang ! -! oashi = Taiji Oashi ! -! og = Olgun Guvench ! -! peml = Pedro Lopes ! -! pram = E. Prabhu Raman ! -! rima = Madhurima Jana ! -! rting = Ting Ran ! -! sc = Sherry (Hua) Chen ! -! sna = Shanthi Nagarajan ! -! sz = Shijun Zhong ! -! viv = Igor Vorobyov ! -! xhe = Xibing He ! -! xxwy = Wenbo Yu ! -! yapol = Iakov Polyak ! -! yin = Daxu Yin ! -! -------------------------------------------------------------------------- ! -! All comments to ADM jr. via the CHARMM web site: www.charmm.org ! -! parameter set discussion forum ! -! -------------------------------------------------------------------------- ! - -!hydrogens -MASS 256 HGA1 1.00800 ! alphatic proton, CH -MASS 257 HGA2 1.00800 ! alphatic proton, CH2 -MASS 258 HGA3 1.00800 ! alphatic proton, CH3 -MASS 259 HGA4 1.00800 ! alkene proton; RHC= -MASS 260 HGA5 1.00800 ! alkene proton; H2C=CR -MASS 261 HGA6 1.00800 ! aliphatic H on fluorinated C, monofluoro -MASS 262 HGA7 1.00800 ! aliphatic H on fluorinated C, difluoro -MASS 263 HGAAM0 1.00800 ! aliphatic H, NEUTRAL trimethylamine (#) -MASS 264 HGAAM1 1.00800 ! aliphatic H, NEUTRAL dimethylamine (#) -MASS 265 HGAAM2 1.00800 ! aliphatic H, NEUTRAL methylamine (#) -!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY -!on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens -MASS 266 HGP1 1.00800 ! polar H -MASS 267 HGP2 1.00800 ! polar H, +ve charge -MASS 268 HGP3 1.00800 ! polar H, thiol -MASS 269 HGP4 1.00800 ! polar H, neutral conjugated -NH2 group (NA bases) -MASS 270 HGP5 1.00800 ! polar H on quarternary ammonium salt (choline) -MASS 271 HGPAM1 1.00800 ! polar H, NEUTRAL dimethylamine (#), terminal alkyne H -MASS 272 HGPAM2 1.00800 ! polar H, NEUTRAL methylamine (#) -MASS 273 HGPAM3 1.00800 ! polar H, NEUTRAL ammonia (#) -!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY -!on NEUTRAL METHYLAMINE groups, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens -MASS 274 HGR51 1.00800 ! nonpolar H, neutral 5-mem planar ring C, LJ based on benzene -MASS 275 HGR52 1.00800 ! Aldehyde H, formamide H (RCOH); nonpolar H, neutral 5-mem planar ring C adjacent to heteroatom or + charge -MASS 276 HGR53 1.00800 ! nonpolar H, +ve charge HIS he1(+1) -MASS 277 HGR61 1.00800 ! aromatic H -MASS 278 HGR62 1.00800 ! nonpolar H, neutral 6-mem planar ring C adjacent to heteroatom -MASS 279 HGR63 1.00800 ! nonpolar H, NAD+ nicotineamide all ring CH hydrogens -MASS 280 HGR71 1.00800 ! nonpolar H, neutral 7-mem arom ring, AZUL, azulene, kevo -!carbons -MASS 281 CG1T1 12.01100 ! internal alkyne R-C#C -MASS 282 CG1T2 12.01100 ! terminal alkyne H-C#C -MASS 283 CG1N1 12.01100 ! C for cyano group -MASS 284 CG2D1 12.01100 ! alkene; RHC= ; imine C -MASS 285 CG2D2 12.01100 ! alkene; H2C= -MASS 286 CG2D1O 12.01100 ! double bond carbon adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC1. -MASS 287 CG2D2O 12.01100 ! double bond carbon adjacent to heteroatom. In conjugated systems, the atom to which it is double bonded must be CG2DC2. -MASS 288 CG2DC1 12.01100 ! conjugated alkenes, R2C=CR2 -MASS 289 CG2DC2 12.01100 ! conjugated alkenes, R2C=CR2 -MASS 290 CG2DC3 12.01100 ! conjugated alkenes, H2C= -MASS 291 CG2N1 12.01100 ! conjugated C in guanidine/guanidinium -MASS 292 CG2N2 12.01100 ! conjugated C in amidinium cation -MASS 293 CG2O1 12.01100 ! carbonyl C: amides -MASS 294 CG2O2 12.01100 ! carbonyl C: esters, [neutral] carboxylic acids -MASS 295 CG2O3 12.01100 ! carbonyl C: [negative] carboxylates -MASS 296 CG2O4 12.01100 ! carbonyl C: aldehydes -MASS 297 CG2O5 12.01100 ! carbonyl C: ketones -MASS 298 CG2O6 12.01100 ! carbonyl C: urea, carbonate -MASS 299 CG2O7 12.01100 ! CO2 carbon -MASS 300 CG2R51 12.01100 ! 5-mem ring, his CG, CD2(0), trp -MASS 301 CG2R52 12.01100 ! 5-mem ring, double bound to N, PYRZ, pyrazole -MASS 302 CG2R53 12.01100 ! 5-mem ring, double bound to N and adjacent to another heteroatom, purine C8, his CE1 (0,+1), 2PDO, kevo -MASS 303 CG2R57 12.01100 ! 5-mem ring, bipyrroles -MASS 304 CG2R61 12.01100 ! 6-mem aromatic C -MASS 305 CG2R62 12.01100 ! 6-mem aromatic C for protonated pyridine (NIC) and rings containing carbonyls (see CG2R63) (NA) -MASS 306 CG2R63 12.01100 ! 6-mem aromatic amide carbon (NA) (and other 6-mem aromatic carbonyls?) -MASS 307 CG2R64 12.01100 ! 6-mem aromatic amidine and guanidine carbon (between 2 or 3 Ns and double-bound to one of them), NA, PYRM -MASS 308 CG2R66 12.01100 ! 6-mem aromatic carbon bound to F -MASS 309 CG2R67 12.01100 ! 6-mem aromatic carbon of biphenyl -MASS 310 CG2RC0 12.01100 ! 6/5-mem ring bridging C, guanine C4,C5, trp -MASS 311 CG2R71 12.01100 ! 7-mem ring arom C, AZUL, azulene, kevo -MASS 312 CG2RC7 12.01100 ! sp2 ring connection with single bond(!), AZUL, azulene, kevo -MASS 313 CG301 12.01100 ! aliphatic C, no hydrogens, neopentane -MASS 314 CG302 12.01100 ! aliphatic C, no hydrogens, trifluoromethyl -MASS 315 CG311 12.01100 ! aliphatic C with 1 H, CH -MASS 316 CG312 12.01100 ! aliphatic C with 1 H, difluoromethyl -MASS 317 CG314 12.01100 ! aliphatic C with 1 H, adjacent to positive N (PROT NTER) (+) -MASS 318 CG321 12.01100 ! aliphatic C for CH2 -MASS 319 CG322 12.01100 ! aliphatic C for CH2, monofluoromethyl -MASS 320 CG323 12.01100 ! aliphatic C for CH2, thiolate carbon -MASS 321 CG324 12.01100 ! aliphatic C for CH2, adjacent to positive N (piperidine) (+) -MASS 322 CG331 12.01100 ! aliphatic C for methyl group (-CH3) -MASS 323 CG334 12.01100 ! aliphatic C for methyl group (-CH3), adjacent to positive N (PROT NTER) (+) -MASS 324 CG3AM0 12.01100 ! aliphatic C for CH3, NEUTRAL trimethylamine methyl carbon (#) -MASS 325 CG3AM1 12.01100 ! aliphatic C for CH3, NEUTRAL dimethylamine methyl carbon (#) -MASS 326 CG3AM2 12.01100 ! aliphatic C for CH3, NEUTRAL methylamine methyl carbon (#) -!(#) EXTREME care is required when doing atom typing on compounds that look like this. Use ONLY -!on NEUTRAL METHYLAMINE groups, NOT ETHYL, NOT Schiff Bases, but DO use on 2 out of 3 guanidine nitrogens -MASS 327 CG3C31 12.01100 ! cyclopropyl carbon -MASS 328 CG3C41 12.01100 ! cyclobutyl carbon -MASS 329 CG3C50 12.01100 ! 5-mem ring aliphatic quaternary C (cholesterol, bile acids) -MASS 330 CG3C51 12.01100 ! 5-mem ring aliphatic CH (proline CA, furanoses) -MASS 331 CG3C52 12.01100 ! 5-mem ring aliphatic CH2 (proline CB/CG/CD, THF, deoxyribose) -MASS 332 CG3C53 12.01100 ! 5-mem ring aliphatic CH adjacent to positive N (proline.H+ CA) (+) -MASS 333 CG3C54 12.01100 ! 5-mem ring aliphatic CH2 adjacent to positive N (proline.H+ CD) (+) -MASS 334 CG3RC1 12.01100 ! bridgehead in bicyclic systems containing at least one 5-membered or smaller ring -!(+) Includes protonated Shiff base (NG3D5, NG2R52 in 2HPP) but NOT amidinium (NG2R52 in IMIM), guanidinium -!nitrogens -MASS 335 NG1T1 14.00700 ! N for cyano group -!MASS 336 NG1D1 14.00700 ! terminal N in azides, lsk -MASS 337 NG2D1 14.00700 ! N for neutral imine/Schiff's base (C=N-R, acyclic amidine, gunaidine) -MASS 338 NG2S0 14.00700 ! N,N-disubstituted amide, proline N (CO=NRR') -MASS 339 NG2S1 14.00700 ! peptide nitrogen (CO=NHR) -MASS 340 NG2S2 14.00700 ! terminal amide nitrogen (CO=NH2) -MASS 341 NG2S3 14.00700 ! external amine ring nitrogen (planar/aniline), phosphoramidate -!MASS 342 NG2S4 14.00700 ! neutral hydroxamic acid -MASS 343 NG2O1 14.00700 ! NITB, nitrobenzene -MASS 344 NG2P1 14.00700 ! N for protonated imine/Schiff's base (C=N(+)H-R, acyclic amidinium, guanidinium) -MASS 345 NG2R43 14.00700 ! amide in 4-memebered ring (planar), AZDO, lsk -MASS 346 NG2R50 14.00700 ! double bound neutral 5-mem planar ring, purine N7 -MASS 347 NG2R51 14.00700 ! single bound neutral 5-mem planar (all atom types sp2) ring, his, trp pyrrole (fused) -MASS 348 NG2R52 14.00700 ! protonated schiff base, amidinium, guanidinium in 5-membered ring, HIS, 2HPP, kevo -MASS 349 NG2R53 14.00700 ! amide in 5-memebered NON-SP2 ring (slightly pyramidized), 2PDO, kevo -MASS 350 NG2R57 14.00700 ! 5-mem ring, bipyrroles -MASS 351 NG2R60 14.00700 ! double bound neutral 6-mem planar ring, pyr1, pyzn -MASS 352 NG2R61 14.00700 ! single bound neutral 6-mem planar ring imino nitrogen; glycosyl linkage -MASS 353 NG2R62 14.00700 ! double bound 6-mem planar ring with heteroatoms in o or m, pyrd, pyrm -MASS 354 NG2R67 14.00700 ! 6-mem planar ring substituted with 6-mem planar ring (N-phenyl pyridinones etc.) -MASS 355 NG2RC0 14.00700 ! 6/5-mem ring bridging N, indolizine, INDZ, kevo -MASS 356 NG301 14.00700 ! neutral trimethylamine nitrogen -MASS 357 NG311 14.00700 ! neutral dimethylamine nitrogen -MASS 358 NG321 14.00700 ! neutral methylamine nitrogen -MASS 359 NG331 14.00700 ! neutral ammonia nitrogen -MASS 360 NG3C51 14.00700 ! secondary sp3 amine in 5-membered ring -MASS 361 NG3N1 14.00700 ! N in hydrazine, HDZN -MASS 362 NG3P0 14.00700 ! quarternary N+, choline -MASS 363 NG3P1 14.00700 ! tertiary NH+ (PIP) -MASS 364 NG3P2 14.00700 ! secondary NH2+ (proline) -MASS 365 NG3P3 14.00700 ! primary NH3+, phosphatidylethanolamine -!oxygens -MASS 366 OG2D1 15.99940 ! carbonyl O: amides, esters, [neutral] carboxylic acids, aldehydes, uera -MASS 367 OG2D2 15.99940 ! carbonyl O: negative groups: carboxylates, carbonate -MASS 368 OG2D3 15.99940 ! carbonyl O: ketones -MASS 369 OG2D4 15.99940 ! 6-mem aromatic carbonyl oxygen (nucleic bases) -MASS 370 OG2D5 15.99940 ! CO2 oxygen -MASS 371 OG2N1 15.99940 ! NITB, nitrobenzene -MASS 372 OG2P1 15.99940 ! =O in phosphate or sulfate -MASS 373 OG2R50 15.99940 ! FURA, furan -MASS 374 OG3R60 15.99940 ! O in 6-mem cyclic enol ether (PY01, PY02) or ester -MASS 375 OG301 15.99940 ! ether -O- !SHOULD WE HAVE A SEPARATE ENOL ETHER??? IF YES, SHOULD WE MERGE IT WITH OG3R60??? -MASS 376 OG302 15.99940 ! ester -O- -MASS 377 OG303 15.99940 ! phosphate/sulfate ester oxygen -MASS 378 OG304 15.99940 ! linkage oxygen in pyrophosphate/pyrosulphate -MASS 379 OG311 15.99940 ! hydroxyl oxygen -MASS 380 OG312 15.99940 ! ionized alcohol oxygen -MASS 381 OG3C31 15.99940 ! epoxide oxygen, 1EOX, 1BOX, sc -MASS 382 OG3C51 15.99940 ! 5-mem furanose ring oxygen (ether) -MASS 383 OG3C61 15.99940 ! DIOX, dioxane, ether in 6-membered ring !SHOULD WE MERGE THIS WITH OG3R60??? -!sulphurs -MASS 384 SG2D1 32.06000 ! thiocarbonyl S -MASS 385 SG2R50 32.06000 ! THIP, thiophene -MASS 386 SG311 32.06000 ! sulphur, SH, -S- -MASS 387 SG301 32.06000 ! sulfur C-S-S-C type -MASS 388 SG302 32.06000 ! thiolate sulfur (-1) -MASS 389 SG3O1 32.06000 ! sulfate -1 sulfur -MASS 390 SG3O2 32.06000 ! neutral sulfone/sulfonamide sulfur -MASS 391 SG3O3 32.06000 ! neutral sulfoxide sulfur -!halogens -MASS 392 CLGA1 35.45300 ! CLET, DCLE, chloroethane, 1,1-dichloroethane -MASS 393 CLGA3 35.45300 ! TCLE, 1,1,1-trichloroethane -MASS 394 CLGR1 35.45300 ! CHLB, chlorobenzene -MASS 395 BRGA1 79.90400 ! BRET, bromoethane -MASS 396 BRGA2 79.90400 ! DBRE, 1,1-dibromoethane -MASS 397 BRGA3 79.90400 ! TBRE, 1,1,1-dibromoethane -MASS 398 BRGR1 79.90400 ! BROB, bromobenzene -MASS 399 IGR1 126.90447 ! IODB, iodobenzene -MASS 400 FGA1 18.99800 ! aliphatic fluorine, monofluoro -MASS 401 FGA2 18.99800 ! aliphatic fluorine, difluoro -MASS 402 FGA3 18.99800 ! aliphatic fluorine, trifluoro -MASS 403 FGP1 18.99800 ! anionic F, for ALF4 AlF4- -MASS 404 FGR1 18.99800 ! aromatic flourine -!miscellaneous -MASS 405 PG0 30.97380 ! neutral phosphate -MASS 406 PG1 30.97380 ! phosphate -1 -MASS 407 PG2 30.97380 ! phosphate -2 -MASS 408 ALG1 26.98154 ! Aluminum, for ALF4, AlF4- - -MASS 409 CG25C1 12.01100 ! same as CG2DC1 but in 5-membered ring with exocyclic double bond -MASS 410 CG25C2 12.01100 ! same as CG2DC2 but in 5-membered ring with exocyclic double bond -MASS 411 CG251O 12.01100 ! same as CG2D1O but in 5-membered ring with exocyclic double bond -MASS 412 CG252O 12.01100 ! same as CG2D2O but in 5-membered ring with exocyclic double bond - -!MASS 413 HGTIP3 1.00800 ! polar H, TIPS3P WATER HYDROGEN -!MASS 414 OGTIP3 15.99940 ! TIPS3P WATER OXYGEN -!MASS 415 DUM 0.00000 ! dummy atom -!MASS 416 HE 4.00260 ! helium -!MASS 417 NE 20.17970 ! neon -MASS 429 DUMM 0.001 ! Dummy with mass - -DEFA FIRS NONE LAST NONE -AUTO ANGLES DIHE - -!RESI TIP3 0.00 ! tip3p water model, generate using noangle nodihedral -!GROUP -!ATOM OH2 OGTIP3 -0.834 -!ATOM H1 HGTIP3 0.417 -!ATOM H2 HGTIP3 0.417 -!BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake -!ANGLE H1 OH2 H2 ! required -!ACCEPTOR OH2 -!PATCHING FIRS NONE LAST NONE - -!protein model compounds -!toppar_all22_model_aliphatic.str -RESI ACET -1.00 ! C2H3O2 acetate, K. Kuczera -GROUP -ATOM C1 CG331 -0.37 -ATOM C2 CG2O3 0.62 ! H1 O1 (-) -ATOM H1 HGA3 0.09 ! | / -ATOM H2 HGA3 0.09 ! H2--C1--C2 -ATOM H3 HGA3 0.09 ! | \\ -ATOM O1 OG2D2 -0.76 ! H3 O2 -ATOM O2 OG2D2 -0.76 -BOND C1 H1 C1 H2 C1 H3 -BOND C1 C2 C2 O1 -DOUBLE C2 O2 -IMPR C2 O2 O1 C1 -IC O1 C2 C1 H1 0.00 0.00 0.0 0.00 0.00 -IC C2 H1 *C1 H2 0.00 0.00 120.0 0.00 0.00 -IC C2 H1 *C1 H3 0.00 0.00 -120.0 0.00 0.00 -IC C1 O1 *C2 O2 0.00 0.00 180.0 0.00 0.00 -PATC FIRS NONE LAST NONE - -RESI PROA -1.00 ! C3H5O2 propionic acid -GROUP -ATOM C2 CG321 -0.28 -ATOM C1 CG2O3 0.62 ! H21 O1 (-) -ATOM H21 HGA2 0.09 ! | / -ATOM H22 HGA2 0.09 ! H22-C2--C1 - ! | \\ -ATOM O1 OG2D2 -0.76 ! | O2 -ATOM O2 OG2D2 -0.76 !H31--C3 -GROUP ! | \ -ATOM C3 CG331 -0.27 ! H32 H33 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND C1 C2 C2 C3 C1 O1 -BOND C2 H21 C2 H22 -BOND C3 H31 C3 H32 C3 H33 -DOUBLE C1 O2 -IMPR C1 O2 O1 C2 - -IC O1 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C2 C1 O2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000 -IC O1 C2 *C1 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI GUAN 1.00 ! CH6N3 guandinium, K. Kuczera -GROUP -ATOM C CG2N1 0.64 ! H11 H12 -ATOM N1 NG2P1 -0.80 ! \ / -ATOM H11 HGP2 0.46 ! N1 (+) -ATOM H12 HGP2 0.46 ! || -ATOM N2 NG2P1 -0.80 ! C -ATOM H21 HGP2 0.46 ! / \ -ATOM H22 HGP2 0.46 ! H21-N2 N3-H31 -ATOM N3 NG2P1 -0.80 ! | | -ATOM H31 HGP2 0.46 ! H22 H32 -ATOM H32 HGP2 0.46 -BOND C N2 C N3 -DOUBLE C N1 -BOND N1 H11 N1 H12 N2 H21 N2 H22 N3 H31 N3 H32 -IMPR C N2 N1 N3 -IC H11 N1 C N2 0.00 0.00 0.0 0.00 0.00 -IC H11 N1 C N3 0.00 0.00 180.0 0.00 0.00 -IC H12 N1 C N3 0.00 0.00 0.0 0.00 0.00 -IC H21 N2 C N1 0.00 0.00 0.0 0.00 0.00 -IC H22 N2 C N3 0.00 0.00 0.0 0.00 0.00 -IC H31 N3 C N1 0.00 0.00 0.0 0.00 0.00 -IC H32 N3 C N2 0.00 0.00 0.0 0.00 0.00 -PATC FIRS NONE LAST NONE - -RESI MGUA 1.00 ! C2H8N3 methyl-guanidinium -GROUP -ATOM C CG2N1 0.64 ! H11 H12 -ATOM N1 NG2P1 -0.80 ! \ / -ATOM H11 HGP2 0.46 ! N1 (+) -ATOM H12 HGP2 0.46 ! || -ATOM N2 NG2P1 -0.80 ! C HC1 -ATOM H21 HGP2 0.46 ! / \ / -ATOM H22 HGP2 0.46 ! H21-N2 N3--C2-HC2 -ATOM N3 NG2P1 -0.70 ! | | \ -ATOM H31 HGP2 0.44 ! H22 H31 HC3 -ATOM C2 CG334 0.11 -ATOM HC1 HGA3 0.09 -ATOM HC2 HGA3 0.09 -ATOM HC3 HGA3 0.09 -BOND C N2 C N3 -DOUBLE C N1 -BOND N1 H11 N1 H12 N2 H21 N2 H22 N3 H31 N3 C2 -BOND C2 HC1 C2 HC2 C2 HC3 -IMPR C N2 N1 N3 -IC H11 N1 C N2 0.00 0.00 0.0 0.00 0.00 -IC H11 N1 C N3 0.00 0.00 180.0 0.00 0.00 -IC H12 N1 C N3 0.00 0.00 0.0 0.00 0.00 -IC H21 N2 C N1 0.00 0.00 0.0 0.00 0.00 -IC H22 N2 C N3 0.00 0.00 0.0 0.00 0.00 -IC H31 N3 C N1 0.00 0.00 0.0 0.00 0.00 -IC C2 N3 C N1 0.00 0.00 180.0 0.00 0.00 -IC C N3 C2 HC1 0.00 0.00 0.0 0.00 0.00 -IC C N3 C2 HC2 0.00 0.00 120.0 0.00 0.00 -IC C N3 C2 HC3 0.00 0.00 240.0 0.00 0.00 -PATC FIRS NONE LAST NONE - -RESI GLYN 0.00 ! C2H5NO2 neutral glycine -GROUP -ATOM N NG321 -0.96 -ATOM HT1 HGPAM2 0.34 ! HT1 HT2 -ATOM HT2 HGPAM2 0.34 ! \ / -ATOM CA CG321 0.18 ! N -ATOM HA1 HGA2 0.05 ! | -ATOM HA2 HGA2 0.05 ! HA1-CA-HA2 -GROUP ! | -ATOM C CG2O2 0.75 ! C -ATOM OT1 OG2D1 -0.55 ! // \ -ATOM OT2 OG311 -0.63 ! OT1 OT2 -ATOM HO2 HGP1 0.43 ! | - ! HO2 - -BOND N CA CA C C OT2 OT2 HO2 -BOND N HT1 N HT2 CA HA1 CA HA2 -DOUBLE OT1 C -DONO HT1 N -DONO HT2 N -DONO HO2 OT2 -IMPR C CA OT1 OT2 -IC N CA C OT1 1.5010 119.00 88.76 126.10 1.2218 -IC N CA C OT2 1.5010 119.00 -111.57 113.44 1.3958 -IC OT1 OT2 *C CA 1.2218 117.44 -161.57 113.44 1.5780 -IC CA C OT2 HO2 1.5780 113.44 -168.97 107.16 0.9565 -IC C CA N HT1 1.5780 119.00 164.86 110.99 1.0023 -IC C CA N HT2 1.5780 119.00 -77.98 111.22 1.0030 -IC N C *CA HA1 1.5010 119.00 120.0 110.0 1.1 -IC N C *CA HA2 1.5010 119.00 -120.0 110.0 1.1 -PATCHING FIRS NONE LAST NONE - -RESI MAMM 1.00 ! CH6N methylammonium, K. Kuczera -GROUP -ATOM CE CG334 0.16 -ATOM NZ NG3P3 -0.30 ! HE1 HZ1 -ATOM HE1 HGA3 0.05 ! \ (+) | -ATOM HE2 HGA3 0.05 !HE2-CE---NZ--HZ2 -ATOM HE3 HGA3 0.05 ! / | -ATOM HZ1 HGP2 0.33 ! HE3 HZ3 -ATOM HZ2 HGP2 0.33 -ATOM HZ3 HGP2 0.33 - -BOND CE HE1 CE HE2 CE HE3 -BOND CE NZ NZ HZ1 NZ HZ2 NZ HZ3 -IC NZ HE3 *CE HE1 0.0000 0.00 120.00 0.00 0.0000 -IC NZ HE3 *CE HE2 0.0000 0.00 -120.00 0.00 0.0000 -IC HE3 CE NZ HZ3 0.0000 0.00 180.00 0.00 0.0000 -IC CE HZ3 *NZ HZ1 0.0000 0.00 120.00 0.00 0.0000 -IC CE HZ3 *NZ HZ2 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI EAMM 1.00 ! C2H8N ethylammonium, adm jr. -GROUP -ATOM CE CG324 0.21 -ATOM NZ NG3P3 -0.30 ! HE1 HZ1 -ATOM HE1 HGA2 0.05 ! \ (+) | -ATOM HE2 HGA2 0.05 !HE2-CE---NZ--HZ2 - ! / | -ATOM HZ1 HGP2 0.33 ! / HZ3 -ATOM HZ2 HGP2 0.33 ! C1-H13 -ATOM HZ3 HGP2 0.33 ! / \ -GROUP !H11 H12 -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -BOND CE HE1 CE HE2 CE C1 -BOND CE NZ NZ HZ1 NZ HZ2 NZ HZ3 -BOND C1 H11 C1 H12 C1 H13 - -IC H11 C1 CE NZ 0.0000 0.00 180.00 0.00 0.0000 -IC C1 NZ *CE HE1 0.0000 0.00 120.00 0.00 0.0000 -IC HE1 NZ *CE HE2 0.0000 0.00 -120.00 0.00 0.0000 -IC HE1 CE NZ HZ1 0.0000 0.00 180.00 0.00 0.0000 -IC HZ1 CE *NZ HZ2 0.0000 0.00 120.00 0.00 0.0000 -IC HZ1 CE *NZ HZ3 0.0000 0.00 -120.00 0.00 0.0000 -IC HE1 CE C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 CE *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 CE *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI ACEH 0.00 ! C2H4O2 acetic acid, ADM jr. -GROUP -ATOM C2 CG331 -0.30 -ATOM C1 CG2O2 0.75 ! H21 O2 -ATOM H21 HGA3 0.09 ! \ // -ATOM H22 HGA3 0.09 ! H22-C2--C1 -ATOM H23 HGA3 0.09 ! / \ -ATOM O2 OG2D1 -0.55 ! H23 O1-HO1 -ATOM O1 OG311 -0.60 -ATOM HO1 HGP1 0.43 -BOND C1 O1 O1 HO1 C1 C2 C2 H21 C2 H22 C2 H23 -DOUBLE C1 O2 -IMPR C1 C2 O2 O1 -DONO BLNK HO1 ! O1 -ACCE O1 -ACCE O2 -IC O2 C1 C2 H21 0.0000 0.0000 0.0000 0.0000 0.0000 -IC HO1 O1 C1 O2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC HO1 O1 C1 C2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O1 C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O1 C1 C2 H22 0.0000 0.0000 60.0000 0.0000 0.0000 -IC O1 C1 C2 H23 0.0000 0.0000 -60.0000 0.0000 0.0000 - -RESI MEOH 0.00 ! CH4O methanol, adm jr. -GROUP -ATOM CB CG331 -0.04 ! H11 -ATOM OG OG311 -0.65 ! \ -ATOM HG1 HGP1 0.42 ! H12--C1--O1 -ATOM HB1 HGA3 0.09 ! / \ -ATOM HB2 HGA3 0.09 ! H13 HO1 -ATOM HB3 HGA3 0.09 -BOND CB OG OG HG1 -BOND CB HB1 CB HB2 CB HB3 -DONO HG1 OG -ACCE OG -! only for analysis -IC HG1 OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OG HB1 *CB HB2 0.0000 0.0000 120.0000 0.0000 0.0000 -IC OG HB1 *CB HB3 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI METO -1.00 ! CH3O methoxide, adm jr. -GROUP ! order of atoms to match that used in ab initio -ATOM CB CG331 -0.41 ! HB1 -ATOM OG OG312 -0.92 ! \ - ! HB2--CB--OG (-) -ATOM HB1 HGA3 0.11 ! / -ATOM HB2 HGA3 0.11 ! HB3 -ATOM HB3 HGA3 0.11 -BOND CB OG -BOND CB HB1 CB HB2 CB HB3 -ACCE OG -! only for analysis -IC HB2 OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OG HB2 *CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OG CB HB1 HB2 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI ETOH 0.00 ! C2H6O Ethanol, adm jr. -GROUP -ATOM C1 CG321 0.05 ! H21 H11 H12 -ATOM O1 OG311 -0.65 ! \ \ / -ATOM HO1 HGP1 0.42 ! H22--C2--C1 -ATOM H11 HGA2 0.09 ! / \ -ATOM H12 HGA2 0.09 ! H23 O1--HO1 -GROUP -ATOM C2 CG331 -0.27 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 -BOND C1 C2 C1 O1 C1 H11 C1 H12 O1 HO1 -BOND C2 H21 C2 H22 C2 H23 -DONO HO1 O1 -ACCE O1 -! for ic build -IC O1 C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C1 H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C1 H21 *C2 H23 0.0000 0.0000 240.0000 0.0000 0.0000 -IC O1 C2 *C1 H11 0.0000 0.0000 240.0000 0.0000 0.0000 -IC O1 C2 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C2 C1 O1 HO1 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI ETO -1.00 ! C2H5O Ethoxide, adm jr. -GROUP -ATOM OG OG312 -0.92 ! HA1 HB1 HB2 -ATOM CB CG321 -0.30 ! \ \ / -ATOM CA CG331 -0.27 ! HA2--CA--CB -ATOM HB1 HGA2 0.11 ! / \ -ATOM HB2 HGA2 0.11 ! HA3 OG (-) -ATOM HA1 HGA3 0.09 -ATOM HA2 HGA3 0.09 -ATOM HA3 HGA3 0.09 -BOND CA CB CB OG CB HB1 CB HB2 -BOND CA HA1 CA HA2 CA HA3 -ACCE OG -! for ic build -IC CB CA HA1 HA2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA OG CB HB1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA OG CB HB2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA OG CB HB3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000 -IC HA1 CA CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000 -IC HA1 CA CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000 - -RESI PRO2 0.00 ! C3H8O 2-propanol, adm jr. -GROUP -ATOM C2 CG311 0.14 ! H12 H13 H33 H32 -ATOM O2 OG311 -0.65 ! \ / \ / -ATOM HO2 HGP1 0.42 ! H11--C1 C3--H31 -ATOM H21 HGA1 0.09 ! \ / -GROUP ! C2 -ATOM C1 CG331 -0.27 ! / \ -ATOM H11 HGA3 0.09 ! O2 H21 -ATOM H12 HGA3 0.09 ! | -ATOM H13 HGA3 0.09 ! HO2 -GROUP -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 -BOND C1 C2 C2 C3 C2 O2 C2 H21 O2 HO2 -BOND C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33 -DONO HO2 O2 -ACCE O2 -IC C1 C2 C3 H31 0.0000 0.000 180.0000 0.000 0.0000 -IC C2 H31 *C3 H32 0.0000 0.000 120.0000 0.000 0.0000 -IC C2 H31 *C3 H33 0.0000 0.000 -120.0000 0.000 0.0000 -IC C3 C2 C1 H11 0.0000 0.000 180.0000 0.000 0.0000 -IC C2 H11 *C1 H12 0.0000 0.000 120.0000 0.000 0.0000 -IC C2 H11 *C1 H13 0.0000 0.000 -120.0000 0.000 0.0000 -IC C1 C3 *C2 O2 0.0000 0.000 120.0000 0.000 0.0000 -IC C1 C3 *C2 H21 0.0000 0.000 -120.0000 0.000 0.0000 -IC C3 C2 O2 HO2 0.0000 0.000 180.0000 0.000 0.0000 - -RESI FORM 0.00 ! CH3NO formamide, adm jr. -GROUP -ATOM HA HGR52 0.08 -ATOM C CG2O1 0.42 ! O Hc -ATOM N NG2S2 -0.69 ! \\ / -ATOM HC HGP1 0.35 ! C--N -ATOM HT HGP1 0.35 ! / \ -ATOM O OG2D1 -0.51 ! HA Ht - -BOND C HA C N N HC N HT -DOUBLE C O -!BOND O DUM -IMPR C N O HA -! GAS PHASE GEOMETRY -!IC DUM O C N 1.00 90.0 0. 124.70 1.352 -!Gives strange error: -!IC O C N HC 1.2190 124.70 0. 118.50 1.0016 ! variable 1 -!IC HC N C HA 1.0016 118.50 180. 112.70 1.0980 ! variable 2 -!IC O C N HT 1.2190 124.70 180. 120.00 1.0015 ! variable 3 -!Works with IC param: -IC O C N HT 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O N *C HA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C HT *N HC 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI ACEM 0.00 ! C2H5NO acetamide, adm jr. -! the amide charges listed below are used in asparagine and glutamine -! if Hc and HT are made equivalent use N = -0.64, Hc = HT = 0.32 -GROUP -ATOM CC CG331 -0.27 -ATOM C CG2O1 0.55 ! HC1 Ht -ATOM N NG2S2 -0.62 ! \ / -ATOM HC HGP1 0.32 ! HC2--CC--C---N -ATOM HT HGP1 0.30 ! / || \ -ATOM O OG2D1 -0.55 ! HC3 O Hc -ATOM HC1 HGA3 0.09 -ATOM HC2 HGA3 0.09 -ATOM HC3 HGA3 0.09 -!atom dum dum 0.0 ! dummy for ic build -BOND C N N HC N HT -DOUBLE C O -BOND C CC CC HC1 CC HC2 CC HC3 -!BOND O DUM -IMPR C CC N O -! GAS PHASE GEOMETRY -IC HC1 CC C N 1.0832 113.80 180. 124.70 1.3523 -IC O C N HC 1.2012 124.70 0. 118.63 0.9929 ! variable 1 -IC O C N HT 1.2012 124.70 180. 120.92 0.9960 ! variable 3 -IC HC N C CC 1.0016 118.63 180. 115.65 1.5150 ! variable 2 -IC O C CC HC1 1.2012 123.27 0. 113.80 1.0832 -IC O C CC HC2 1.2012 123.27 120. 108.52 1.0836 -IC O C CC HC3 1.2012 123.27 300. 108.52 1.0836 - -RESI PRAM 0.00 ! C3H7NO propionamide, adm jr. -! the amide charges listed below are used in asparagine and glutamine -! if Hc and HT are made equivalent use N = -0.64, Hc = HT = 0.32 -GROUP -ATOM CC CG321 -0.18 -ATOM C CG2O1 0.55 ! HC1 Ht -ATOM N NG2S2 -0.62 ! \ / -ATOM HC HGP1 0.32 ! HC2--CC--C---N -ATOM HT HGP1 0.30 ! / || \ -ATOM O OG2D1 -0.55 ! / O Hc -ATOM HC1 HGA2 0.09 ! C1-H13 -ATOM HC2 HGA2 0.09 ! / \ -GROUP !H11 H12 -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -!atom dum dum 0.0 ! dummy for ic build -BOND C N N HC N HT -DOUBLE C O -BOND C CC CC HC1 CC HC2 CC C1 -BOND C1 H11 C1 H12 C1 H13 -!BOND O DUM -IMPR C CC N O -! GAS PHASE GEOMETRY -IC HC1 CC C N 1.0832 113.80 180. 124.70 1.3523 -IC O C N HC 1.2012 124.70 0. 118.63 0.9929 ! variable 1 -IC O C N HT 1.2012 124.70 180. 120.92 0.9960 ! variable 3 -IC HC N C CC 1.0016 118.63 180. 115.65 1.5150 ! variable 2 -IC O C CC HC1 1.2012 123.27 60. 113.80 1.0832 -IC O C CC HC2 1.2012 123.27 300. 108.52 1.0836 -IC O C CC C1 1.2012 123.27 180. 108.52 1.5000 -IC C CC C1 H11 0.0 0.0 180. 0.0 0.0 -IC C CC C1 H12 0.0 0.0 60. 0.0 0.0 -IC C CC C1 H13 0.0 0.0 300. 0.0 0.0 - - -RESI NMA 0.00 ! C3H7NO N-methylacetamide, Louis Kuchnir -GROUP -ATOM CL CG331 -0.27 -ATOM HL1 HGA3 0.09 -ATOM HL2 HGA3 0.09 -ATOM HL3 HGA3 0.09 -ATOM C CG2O1 0.51 -ATOM O OG2D1 -0.51 -ATOM N NG2S1 -0.47 -ATOM H HGP1 0.31 -ATOM CR CG331 -0.11 -ATOM HR1 HGA3 0.09 -ATOM HR2 HGA3 0.09 -ATOM HR3 HGA3 0.09 -BOND HL1 CL HL2 CL HL3 CL ! N-Methylacetamide: -BOND CL C C N N CR ! HL1\ O /HR1 -BOND N H ! HL2-- CL -- C -- N -- CR --HR2 -BOND HR1 CR HR2 CR HR3 CR ! HL3/ H \HR3 -DOUBLE C O -IMPR C CL N O - -IC O C N H 1.2233 122.84 180. 119.23 0.9933 ! variable 1 -IC H N C CL 0.9933 119.23 0. 116.25 1.5118 ! variable 8 -IC O C N CR 1.2233 122.84 0. 122.57 1.4488 ! variable 8 -IC N C CL HL1 1.3418 116.25 180. 109.3 1.109 ! variable 2 -IC N C CL HL2 1.3418 116.25 60. 109.3 1.109 ! variable 3 -IC N C CL HL3 1.3418 116.25 300. 109.3 1.109 ! variable 4 -IC C N CR HR1 1.3418 122.57 180. 110.7 1.113 ! variable 5 -IC C N CR HR2 1.3418 122.57 60. 110.7 1.113 ! variable 6 -IC C N CR HR3 1.3418 122.57 300. 110.7 1.113 ! variable 7 - -RESI AANM 0.00 ! C6H12N2O2 Ac-Ala-NMe, aka. alanine dipeptide -GROUP -ATOM CL CG331 -0.27 -ATOM HL1 HGA3 0.09 -ATOM HL2 HGA3 0.09 -ATOM HL3 HGA3 0.09 -GROUP -ATOM CLP CG2O1 0.51 -ATOM OL OG2D1 -0.51 -GROUP -ATOM NL NG2S1 -0.47 -ATOM HL HGP1 0.31 -ATOM CA CG311 0.07 -ATOM HA HGA1 0.09 -GROUP -ATOM CB CG331 -0.27 ! HL1 OL OR HR1 -ATOM HB1 HGA3 0.09 ! \ || HL HA || HR / -ATOM HB2 HGA3 0.09 ! \ || | | || | / -ATOM HB3 HGA3 0.09 ! HL2---CL--CLP--NL--CA--CRP--NR---CR---HR2 -GROUP ! / | \ -ATOM CRP CG2O1 0.51 ! / HB1--CB--HB3 \ -ATOM OR OG2D1 -0.51 ! HL3 | HR3 -GROUP ! HB2 -ATOM NR NG2S1 -0.47 -ATOM HR HGP1 0.31 -ATOM CR CG331 -0.11 -ATOM HR1 HGA3 0.09 -ATOM HR2 HGA3 0.09 -ATOM HR3 HGA3 0.09 - -BOND CL CLP CLP NL NL CA -BOND CA CRP CRP NR NR CR -DOUBLE CLP OL CRP OR -BOND NL HL NR HR -BOND CA HA CA CB -BOND CL HL1 CL HL2 CL HL3 -BOND CB HB1 CB HB2 CB HB3 -BOND CR HR1 CR HR2 CR HR3 -IMPR CLP CL NL OL -IMPR CRP CA NR OR - -IC CLP NL CA CRP 0.0 0.0 180.0 0.0 0.0 ! Phi -IC CA CLP *NL HL 0.0 0.0 180.0 0.0 0.0 -IC HL NL CA CRP 0.0 0.0 0.0 0.0 0.0 -IC NL CA CRP NR 0.0 0.0 180.0 0.0 0.0 ! Psi -IC CA NR *CRP OR 0.0 0.0 180.0 0.0 0.0 -IC NL CA CRP OR 0.0 0.0 0.0 0.0 0.0 -IC CL CLP NL CA 0.0 0.0 180.0 0.0 0.0 ! Omega Left -IC NL CL *CLP OL 0.0 0.0 180.0 0.0 0.0 -IC OL CLP NL CA 0.0 0.0 0.0 0.0 0.0 -IC CA CRP NR CR 0.0 0.0 180.0 0.0 0.0 ! Omega Right -IC CRP CR *NR HR 0.0 0.0 180.0 0.0 0.0 -IC NL CRP *CA HA 0.0 0.0 240.0 0.0 0.0 -IC NL CRP *CA CB 0.0 0.0 120.0 0.0 0.0 -IC HL1 CL CLP NL 0.0 0.0 180.0 0.0 0.0 -IC HL2 CL CLP NL 0.0 0.0 60.0 0.0 0.0 -IC HL3 CL CLP OL 0.0 0.0 120.0 0.0 0.0 -IC HA CA CB HB1 0.0 0.0 180.0 0.0 0.0 -IC NL CA CB HB2 0.0 0.0 180.0 0.0 0.0 -IC CRP CA CB HB3 0.0 0.0 180.0 0.0 0.0 -IC CRP NR CR HR1 0.0 0.0 180.0 0.0 0.0 -IC CRP NR CR HR2 0.0 0.0 60.0 0.0 0.0 -IC HR NR CR HR3 0.0 0.0 120.0 0.0 0.0 -IC CA CLP *NL HL 0.0 0.0 180.0 0.0 0.0 -IC CA NR *CRP OR 0.0 0.0 180.0 0.0 0.0 -IC HB1 HB2 *CB HB3 0.0 0.0 120.0 0.0 0.0 -IC HL1 HL2 *CL HL3 0.0 0.0 240.0 0.0 0.0 -IC HR1 HR2 *CR HR3 0.0 0.0 240.0 0.0 0.0 -IC HA CA NL HL 0.0 0.0 240.0 0.0 0.0 - -RESI MESH 0.00 ! CH4S methanethiol, DZUNG NGUYEN -GROUP -ATOM H1 HGA3 0.09 ! H1 -ATOM H2 HGA3 0.09 ! \ -ATOM H3 HGA3 0.09 ! H2--CM--S -ATOM CM CG331 -0.20 ! / \ -ATOM S SG311 -0.23 ! H3 H4 -ATOM H4 HGP3 0.16 -BOND CM H1 CM H2 CM H3 -BOND CM S S H4 -IC H1 CM S H4 0.00 0.00 0.0 0.00 0.00 -IC H2 CM S H4 0.00 0.00 120.0 0.00 0.00 -IC H3 CM S H4 0.00 0.00 240.0 0.00 0.00 -IC CM S H4 H1 0.00 0.00 0.0 0.00 0.00 -PATC FIRS NONE LAST NONE - -RESI MES1 -1.00 ! CH3S methylthiolate, adm jr. -GROUP -ATOM S SG302 -0.80 ! H11 -ATOM C1 CG323 -0.47 ! \ -ATOM H11 HGA3 0.09 ! H12--C1--S (-) -ATOM H12 HGA3 0.09 ! / -ATOM H13 HGA3 0.09 ! H13 - -BOND S C1 C1 H11 C1 H12 C1 H13 -IC BLNK H11 C1 S 0.0000 0.0000 60.0000 0.0000 0.0000 -IC S H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC S H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC H12 H13 *C1 H11 0.0000 0.0000 120.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI ETSH 0.00 ! C2H6S ethanethiol, Dzung Nguyen -GROUP -ATOM H1 HGA3 0.09 ! H1 H4 H5 -ATOM H2 HGA3 0.09 ! \ \ / -ATOM H3 HGA3 0.09 ! H2-CM1--CM2 -ATOM CM1 CG331 -0.27 ! / \ -GROUP ! H3 S3--H6 -ATOM H4 HGA2 0.09 -ATOM H5 HGA2 0.09 -ATOM CM2 CG321 -0.11 -ATOM S3 SG311 -0.23 -ATOM H6 HGP3 0.16 -BOND CM1 H1 CM1 H2 CM1 H3 -BOND CM1 CM2 CM2 H4 CM2 H5 -BOND CM2 S3 S3 H6 -IC H1 CM1 CM2 S3 0.00 0.00 60.0 0.0 0.0 -IC H2 CM1 CM2 S3 0.00 0.00 180.0 0.0 0.0 -IC H3 CM1 CM2 S3 0.00 0.00 300.0 0.0 0.0 -IC H1 CM1 CM2 H4 0.00 0.00 180.0 0.0 0.0 -IC H2 CM1 CM2 H4 0.00 0.00 300.0 0.0 0.0 -IC H3 CM1 CM2 H4 0.00 0.00 60.0 0.0 0.0 -IC H1 CM1 CM2 H5 0.00 0.00 300.0 0.0 0.0 -IC H2 CM1 CM2 H5 0.00 0.00 60.0 0.0 0.0 -IC H3 CM1 CM2 H5 0.00 0.00 180.0 0.0 0.0 -IC CM1 CM2 S3 H6 0.00 0.00 60.0 0.0 0.0 -IC H4 CM2 S3 H6 0.00 0.00 180.0 0.0 0.0 -IC H5 CM2 S3 H6 0.00 0.00 300.0 0.0 0.0 -PATCH FIRST NONE LAST NONE - -RESI ES1 -1.00 ! C2H5S ethylthiolate, adm jr. -GROUP -ATOM S SG302 -0.80 ! H21 H11 H12 -ATOM C1 CG323 -0.38 ! \ \ / -ATOM C2 CG331 -0.27 ! H22--C2--C1 -ATOM H21 HGA3 0.09 ! / \ -ATOM H22 HGA3 0.09 ! H23 S (-) -ATOM H23 HGA3 0.09 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -BOND S C1 C1 H11 C1 H12 C1 C2 -BOND C2 H21 C2 H22 C2 H23 -IC BLNK H11 C1 S 0.0000 0.00 0.00 109.72 1.8281 -IC S H11 *C1 H12 1.8281 109.72 118.35 105.91 1.1131 -IC S H11 *C1 C2 1.8281 109.72 -125.21 108.57 1.5315 -IC H12 C2 *C1 H11 1.1131 108.57 -114.71 108.57 1.1131 -IC S C1 C2 H21 1.8281 114.02 -180.00 110.65 1.1089 -IC S C1 C2 H22 1.8281 114.02 59.57 109.98 1.1111 -IC S C1 C2 H23 1.8281 114.02 -59.57 109.98 1.1111 -PATCH FIRST NONE LAST NONE - -RESI DMDS 0.00 ! C2H6S2 dimethyldisulfide, Dzung Nguyen -GROUP -ATOM H1 HGA3 0.09 -ATOM H2 HGA3 0.09 ! H1 -ATOM H3 HGA3 0.09 ! \ -ATOM CM1 CG331 -0.19 ! H2-CM1 -ATOM S2 SG301 -0.08 ! / \ -GROUP ! H3 S2--S3 H4 -ATOM S3 SG301 -0.08 ! \ / -ATOM CM4 CG331 -0.19 ! CM4-H5 -ATOM H4 HGA3 0.09 ! \ -ATOM H5 HGA3 0.09 ! H6 -ATOM H6 HGA3 0.09 -BOND H1 CM1 H2 CM1 H3 CM1 CM1 S2 -BOND S2 S3 S3 CM4 CM4 H4 CM4 H5 -BOND CM4 H6 -IC H1 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0 -IC H2 CM1 S2 S3 0.00 0.00 180.0 0.0 0.0 -IC H3 CM1 S2 S3 0.00 0.00 300.0 0.0 0.0 -IC CM1 S2 S3 CM4 0.00 0.00 90.0 0.0 0.0 -IC S2 S3 CM4 H4 0.00 0.00 60.0 0.0 0.0 -IC S2 S3 CM4 H5 0.00 0.00 180.0 0.0 0.0 -IC S2 S3 CM4 H6 0.00 0.00 300.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI DEDS 0.00 ! C4H10S2 diethyldisulfide, adm jr. -GROUP -ATOM H1 HGA2 0.09 -ATOM H2 HGA2 0.09 ! H1 - ! \ -ATOM CM1 CG321 -0.10 ! H2-CM1 -ATOM S2 SG301 -0.08 ! / \ -GROUP ! CM0 S2--S3 H4 -ATOM S3 SG301 -0.08 ! / | \ \ / -ATOM CM4 CG321 -0.10 !H01| H03 CM4-H5 -ATOM H4 HGA2 0.09 ! H02 \ -ATOM H5 HGA2 0.09 ! CM5-H53 -GROUP ! / \ -ATOM CM0 CG331 -0.27 ! H51 H52 -ATOM H01 HGA3 0.09 -ATOM H02 HGA3 0.09 -ATOM H03 HGA3 0.09 -GROUP -ATOM CM5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 - -BOND H1 CM1 H2 CM1 CM1 CM0 CM1 S2 -BOND S2 S3 S3 CM4 CM4 H4 CM4 H5 -BOND CM4 CM5 -BOND CM0 H01 CM0 H02 CM0 H03 -BOND CM5 H51 CM5 H52 CM5 H53 - -IC CM0 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0 -IC H1 CM1 S2 S3 0.00 0.00 60.0 0.0 0.0 -IC H2 CM1 S2 S3 0.00 0.00 300.0 0.0 0.0 -IC CM0 CM1 S2 S3 0.00 0.00 180.0 0.0 0.0 -IC S2 CM1 CM0 H01 0.00 0.00 180.0 0.0 0.0 -IC S2 CM1 CM0 H02 0.00 0.00 60.0 0.0 0.0 -IC S2 CM1 CM0 H03 0.00 0.00 300.0 0.0 0.0 -IC CM1 S2 S3 CM4 0.00 0.00 90.0 0.0 0.0 -IC S2 S3 CM4 H4 0.00 0.00 60.0 0.0 0.0 -IC S2 S3 CM4 H5 0.00 0.00 300.0 0.0 0.0 -IC S2 S3 CM4 CM5 0.00 0.00 180.0 0.0 0.0 -IC S3 CM4 CM5 H51 0.00 0.00 180.0 0.0 0.0 -IC S3 CM4 CM5 H52 0.00 0.00 60.0 0.0 0.0 -IC S3 CM4 CM5 H53 0.00 0.00 300.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI EMS 0.00 ! C3H8S ethylmethylsulfide, Dzung Nguyen -GROUP -ATOM H1 HGA3 0.09 -ATOM H2 HGA3 0.09 ! H1 H4 H5 -ATOM H3 HGA3 0.09 ! \ \ / -ATOM CM1 CG331 -0.27 ! H2-CM1--CM2 H6 -GROUP ! \ / -ATOM H4 HGA2 0.09 ! S3--CM4-H7 -ATOM H5 HGA2 0.09 ! \ -ATOM CM2 CG321 -0.13 ! kevo: symmetrized H8 -ATOM S3 SG311 -0.10 ! kevo: symmetrized -ATOM CM4 CG331 -0.22 -ATOM H6 HGA3 0.09 -ATOM H7 HGA3 0.09 -ATOM H8 HGA3 0.09 -BOND CM1 H1 CM1 H2 CM1 H3 -BOND CM1 CM2 CM2 H4 CM2 H5 -BOND CM2 S3 S3 CM4 -BOND CM4 H6 CM4 H7 CM4 H8 -IC H1 CM1 CM2 S3 0.00 0.00 60.0 0.0 0.0 -IC H2 CM1 CM2 S3 0.00 0.00 180.0 0.0 0.0 -IC H3 CM1 CM2 S3 0.00 0.00 300.0 0.0 0.0 -IC H1 CM1 CM2 H4 0.00 0.00 180.0 0.0 0.0 -IC H2 CM1 CM2 H4 0.00 0.00 300.0 0.0 0.0 -IC H3 CM1 CM2 H4 0.00 0.00 60.0 0.0 0.0 -IC H1 CM1 CM2 H5 0.00 0.00 300.0 0.0 0.0 -IC H2 CM1 CM2 H5 0.00 0.00 60.0 0.0 0.0 -IC H3 CM1 CM2 H5 0.00 0.00 180.0 0.0 0.0 -IC CM1 CM2 S3 CM4 0.00 0.00 60.0 0.0 0.0 -IC H4 CM2 S3 CM4 0.00 0.00 180.0 0.0 0.0 -IC H5 CM2 S3 CM4 0.00 0.00 300.0 0.0 0.0 -IC CM2 S3 CM4 H6 0.00 0.00 60.0 0.0 0.0 -IC CM2 S3 CM4 H7 0.00 0.00 180.0 0.0 0.0 -IC CM2 S3 CM4 H8 0.00 0.00 300.0 0.0 0.0 -PATCH FIRST NONE LAST NONE - -RESI IMIA 0.00 ! C3H4N2 Imidazole, adm jr. -GROUP -ATOM CG CG2R51 -0.05 ! HD1 HE1 -ATOM HG HGR52 0.09 ! | / -ATOM CD2 CG2R51 0.22 ! ND1--CE1 -ATOM HD2 HGR52 0.10 ! / || -ATOM ND1 NG2R51 -0.36 ! HG-CG || -ATOM HD1 HGP1 0.32 ! \\ || -ATOM CE1 CG2R53 0.25 ! CD2--NE2 -ATOM HE1 HGR52 0.13 ! | -ATOM NE2 NG2R50 -0.70 ! HD2 - -BOND NE2 CD2 ND1 CG CE1 ND1 -BOND CG HG -DOUBLE NE2 CE1 CD2 CG -BOND ND1 HD1 CD2 HD2 CE1 HE1 -DONO HD1 ND1 -ACCE NE2 -! for analysis -DONO HE1 CE1 -DONO HG CG -ACCE CE1 -ACCE ND1 -ACCE CD2 -IC HG CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987 -IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071 -IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165 -IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758 -IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854 -IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421 -IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987 -IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879 -IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770 -IC HG CG CD2 HD2 1.5421 131.52 -48.16 118.30 1.0902 - -RESI MIMI 0.00 ! C4H6N2 4-methylimidazole, adm jr. -GROUP -ATOM ND1 NG2R51 -0.36 ! HD1 HE1 -ATOM HD1 HGP1 0.32 ! | / -ATOM CG CG2R51 -0.05 ! HB1 ND1--CE1 -ATOM CB CG331 -0.18 ! | / || -ATOM HB1 HGA3 0.09 ! HB2-CB-CG || -ATOM HB2 HGA3 0.09 ! | \\ || -ATOM HB3 HGA3 0.09 ! HB3 CD2--NE2 -GROUP ! | -ATOM NE2 NG2R50 -0.70 ! HD2 -ATOM CD2 CG2R51 0.22 -ATOM HD2 HGR52 0.10 -ATOM CE1 CG2R53 0.25 -ATOM HE1 HGR52 0.13 -BOND NE2 CD2 ND1 CG CE1 ND1 -BOND CG CB -DOUBLE NE2 CE1 CD2 CG -BOND ND1 HD1 CD2 HD2 CE1 HE1 -BOND CB HB1 CB HB2 CB HB3 -DONO HD1 ND1 -ACCE NE2 -IC CB CG ND1 CE1 1.5421 122.67 180.0 109.79 1.2987 -IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071 -IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165 -IC CD2 NE2 CE1 HE1 1.3165 105.82 180.0 119.57 1.0879 -IC NE2 CE1 ND1 HD1 1.3071 110.31 180.0 123.39 0.9770 -IC CB CG CD2 HD2 1.5421 131.52 0.0 118.30 1.0902 -IC CD2 CG CB HB1 0.0 0.0 0.0 0.0 0.0 -IC CD2 CG CB HB2 0.0 0.0 120.0 0.0 0.0 -IC CD2 CG CB HB3 0.0 0.0 240.0 0.0 0.0 -!IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987 -!IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758 -!IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854 -!IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421 -!Multiple errors corrected. - -RESI EIMI 0.00 ! C5H8N2 4-ethylimidazole, adm jr. -GROUP -ATOM CA CG331 -0.27 ! Optimized charges to minimize group size -ATOM HA1 HGA3 0.09 -ATOM HA2 HGA3 0.09 -ATOM HA3 HGA3 0.09 -GROUP -ATOM ND1 NG2R51 -0.36 ! HD1 HE1 -ATOM HD1 HGP1 0.32 ! | / -ATOM CG CG2R51 -0.05 ! HA1 HB1 ND1--CE1 -ATOM CB CG321 -0.09 ! \ | / || -ATOM HB1 HGA2 0.09 ! HA2-CA--CB-CG || -ATOM HB2 HGA2 0.09 ! / | \\ || -GROUP ! HA3 HB2 CD2--NE2 -ATOM NE2 NG2R50 -0.70 ! | -ATOM CD2 CG2R51 0.22 ! HD2 -ATOM HD2 HGR52 0.10 -ATOM CE1 CG2R53 0.25 -ATOM HE1 HGR52 0.13 -BOND NE2 CD2 ND1 CG CE1 ND1 -BOND CG CB -DOUBLE NE2 CE1 CD2 CG -BOND ND1 HD1 CD2 HD2 CE1 HE1 -BOND CB HB1 CB HB2 CB CA -BOND CA HA1 CA HA2 CA HA3 -DONO HD1 ND1 -ACCE NE2 -IC CB CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987 -IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071 -IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165 -IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758 -IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854 -IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421 -IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987 -IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879 -IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770 -IC CG NE2 *CD2 HD2 0.0 0.0 180.0 0.0 0.0 -IC ND1 CD2 *CG CB 0.0 0.0 180.0 0.0 0.0 -IC CD2 CG CB CA 0.0 0.0 240.0 0.0 0.0 -IC CA CG *CB HB1 0.0 0.0 120.0 0.0 0.0 -IC CA CG *CB HB2 0.0 0.0 -120.0 0.0 0.0 -IC CG CB CA HA1 0.0 0.0 180.0 0.0 0.0 -IC HA1 CB *CA HA2 0.0 0.0 120.0 0.0 0.0 -IC HA1 CB *CA HA3 0.0 0.0 -120.0 0.0 0.0 - -RESI IMIM 1.00 ! C3H5N2 Imidazolium, adm jr. -GROUP -ATOM CG CG2R51 0.19 ! HD1 HE1 -ATOM HG HGR52 0.13 ! | / -ATOM CD2 CG2R51 0.19 ! ND1--CE1 -ATOM HD2 HGR52 0.13 ! / || -GROUP ! HG-CG || -ATOM ND1 NG2R52 -0.51 ! \\ || -ATOM HD1 HGP2 0.44 ! CD2--NE2 (+) -ATOM NE2 NG2R52 -0.51 ! | \ -ATOM HE2 HGP2 0.44 ! HD2 HE2 -ATOM CE1 CG2R53 0.32 -ATOM HE1 HGR53 0.18 -BOND NE2 CD2 ND1 CG CE1 ND1 -BOND CG HG -DOUBLE NE2 CE1 CD2 CG -BOND ND1 HD1 CD2 HD2 CE1 HE1 NE2 HE2 -DONO HD1 ND1 -DONO HE2 NE2 -IC HG CG ND1 CE1 1.5421 122.67 -173.67 109.79 1.2987 -IC CG ND1 CE1 NE2 1.2854 109.79 0.21 110.31 1.3071 -IC ND1 CE1 NE2 CD2 1.2987 110.31 0.03 105.82 1.3165 -IC CE1 NE2 CD2 CG 1.3071 105.82 -0.23 108.68 1.3758 -IC NE2 CD2 CG ND1 1.3165 108.68 0.35 105.39 1.2854 -IC NE2 CD2 CG HG 1.3165 108.68 172.86 131.52 1.5421 -IC CD2 CG ND1 CE1 1.3758 105.39 -0.34 109.79 1.2987 -IC CD2 NE2 CE1 HE1 1.3165 105.82 149.51 119.57 1.0879 -IC NE2 CE1 ND1 HD1 1.3071 110.31 157.04 123.39 0.9770 -IC HG CG CD2 HD2 1.5421 131.52 -48.16 118.30 1.0902 -IC HE1 CE1 NE2 HE2 1.0879 125.00 0.00 125.00 1.0000 - -RESI EIMM 1.00 ! C5H9N2 Ethyl-Imidazolium, adm jr. -GROUP -ATOM CA CG331 -0.27 -ATOM HA1 HGA3 0.09 -ATOM HA2 HGA3 0.09 -ATOM HA3 HGA3 0.09 -GROUP -ATOM CB CG321 -0.05 ! HD1 HE1 -ATOM HB1 HGA2 0.09 ! | / -ATOM HB2 HGA2 0.09 ! HA1 HB1 ND1--CE1 -ATOM CG CG2R51 0.19 ! \ | / || -ATOM CD2 CG2R51 0.19 ! HA2-CA--CB-CG || -ATOM HD2 HGR52 0.13 ! / | \\ || -GROUP ! HA3 HB2 CD2--NE2(+) -ATOM ND1 NG2R52 -0.51 ! | \ -ATOM HD1 HGP2 0.44 ! HD2 HE2 -ATOM NE2 NG2R52 -0.51 -ATOM HE2 HGP2 0.44 -ATOM CE1 CG2R53 0.32 -ATOM HE1 HGR53 0.18 -BOND NE2 CD2 ND1 CG CE1 ND1 -BOND CG CB NE2 HE2 -DOUBLE CD2 CG NE2 CE1 -BOND ND1 HD1 CD2 HD2 CE1 HE1 -BOND CB HB1 CB HB2 CB CA -BOND CA HA1 CA HA2 CA HA3 -DONO HD1 ND1 -ACCE NE2 - -IC CA CB CG ND1 0.0000 0.00 180.00 0.00 0.0000 -IC HA1 CB *CA HA2 0.0000 0.00 120.00 0.00 0.0000 -IC HA1 CB *CA HA3 0.0000 0.00 -120.00 0.00 0.0000 -IC HA1 CA CB CG 0.0000 0.00 180.00 0.00 0.0000 -IC CG CA *CB HB1 0.0000 0.00 120.00 0.00 0.0000 -IC CG CA *CB HB2 0.0000 0.00 -120.00 0.00 0.0000 -IC CA CB CG ND1 0.0000 0.00 180.00 0.00 0.0000 -IC ND1 CB *CG CD2 0.0000 0.00 180.00 0.00 0.0000 -IC CB CG CD2 NE2 0.0000 0.00 180.00 0.00 0.0000 -IC NE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 -IC CB CG ND1 CE1 0.0000 0.00 180.00 0.00 0.0000 -IC CE1 CG *ND1 HD1 0.0000 0.00 180.00 0.00 0.0000 -IC CE1 CD2 *NE2 HE2 0.0000 0.00 180.00 0.00 0.0000 -IC NE2 ND1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 - -RESI BENZ 0.00 ! C6H6 benzene, adm jr. -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 ! HD1 HE1 -ATOM CD1 CG2R61 -0.115 ! | | -ATOM HD1 HGR61 0.115 ! CD1--CE1 -ATOM CD2 CG2R61 -0.115 ! / \ -ATOM HD2 HGR61 0.115 ! HG--CG CZ--HZ -ATOM CE1 CG2R61 -0.115 ! \ / -ATOM HE1 HGR61 0.115 ! CD2--CE2 -ATOM CE2 CG2R61 -0.115 ! | | -ATOM HE2 HGR61 0.115 ! HD2 HE2 -ATOM CZ CG2R61 -0.115 -ATOM HZ HGR61 0.115 -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ HZ -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI EBEN 0.00 ! C8H10 ethylbenzene, adm jr. -GROUP -ATOM CG CG2R61 0.000 - ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 !HA1 HB1 CD1--CE1 -ATOM HD1 HGR61 0.115 ! \ | / \ -GROUP !HA2-CA--CB--CG CZ--HZ -ATOM CD2 CG2R61 -0.115 ! / | \ / -ATOM HD2 HGR61 0.115 !HA3 HB2 CD2--CE2 -GROUP ! | | -ATOM CE1 CG2R61 -0.115 ! HD2 HE2 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CZ CG2R61 -0.115 -ATOM HZ HGR61 0.115 -GROUP -ATOM CB CG321 -0.18 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CA CG331 -0.27 -ATOM HA1 HGA3 0.09 -ATOM HA2 HGA3 0.09 -ATOM HA3 HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG CB CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ HZ -BOND CB HB1 CB HB2 CB CA -BOND CA HA1 CA HA2 CA HA3 - -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG CB 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD2 CG CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CD2 CG CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000 -IC CD2 CG CB CA 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC CG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000 - -RESI PHEN 0.00 ! C6H6O phenol, adm jr. -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 ! CD1--CE1 -ATOM HD1 HGR61 0.115 ! // \\ -GROUP ! HG--CG CZ--OH -ATOM CD2 CG2R61 -0.115 ! \ / \ -ATOM HD2 HGR61 0.115 ! CD2==CE2 HH -GROUP ! | | -ATOM CE1 CG2R61 -0.115 ! HD2 HE2 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CZ CG2R61 0.11 -ATOM OH OG311 -0.53 -ATOM HH HGP1 0.42 -BOND CD2 CG CE1 CD1 -BOND CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ OH OH HH -DOUBLE CD1 CG CE2 CD2 CZ CE1 -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CZ OH HH 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI EPHE 0.00 ! C8H10O p-ethylphenol, adm jr. -GROUP -ATOM CG CG2R61 0.00 - ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 !HA1 HB1 CD1--CE1 -ATOM HD1 HGR61 0.115 ! \ | / \ -GROUP !HA2-CA--CB--CG CZ--OH -ATOM CD2 CG2R61 -0.115 ! / | \ / \ -ATOM HD2 HGR61 0.115 !HA3 HB2 CD2--CE2 HH -GROUP ! | | -ATOM CE1 CG2R61 -0.115 ! HD2 HE2 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CZ CG2R61 0.11 -ATOM OH OG311 -0.53 -ATOM HH HGP1 0.42 -GROUP -ATOM CB CG321 -0.18 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CA CG331 -0.27 -ATOM HA1 HGA3 0.09 -ATOM HA2 HGA3 0.09 -ATOM HA3 HGA3 0.09 - -BOND CD2 CG CE1 CD1 -BOND CZ CE2 -BOND CG CB CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ OH OH HH -BOND CB HB1 CB HB2 CB CA -BOND CA HA1 CA HA2 CA HA3 -DOUBLE CD1 CG CE2 CD2 CZ CE1 - -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG CB 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CZ OH HH 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD2 CG CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CD2 CG CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000 -IC CD2 CG CB CA 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CG CB CA HA2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC CG CB CA HA3 0.0000 0.0000 300.0000 0.0000 0.0000 - -RESI PHEO -1.00 ! C6H5O phenoxide, adm jr. -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 ! CD1--CE1 -ATOM HD1 HGR61 0.115 ! / \ -GROUP ! HG--CG CZ--OH (-) -ATOM CD2 CG2R61 -0.115 ! \ / -ATOM HD2 HGR61 0.115 ! CD2--CE2 -GROUP ! | | -ATOM CE1 CG2R61 -0.60 ! HD2 HE2 -ATOM HE1 HGR61 0.28 -ATOM CE2 CG2R61 -0.60 -ATOM HE2 HGR61 0.28 -ATOM CZ CG2R61 0.40 -ATOM OH OG312 -0.76 -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ OH -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ OH 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI APNH 0.00 ! C7H12N2O2 acetyl-prolineamide (aka AP2, APAM), R. Dunbrack - - !HY1 HY2 HY3 -ATOM N NG2S0 -0.29 ! \ | / -ATOM CA CG3C51 0.02 ! CAY -ATOM CB CG3C52 -0.18 ! | -ATOM CG CG3C52 -0.18 ! OY=CY HD1 HD2 -ATOM CD CG3C52 0.00 ! \ \ / -ATOM CY CG2O1 0.51 ! N---CD HG1 -ATOM OY OG2D1 -0.51 ! | \ / -ATOM C CG2O1 0.51 ! | CG -ATOM HA HGA1 0.09 ! | / \ -ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2 -ATOM HB2 HGA2 0.09 ! | / \ -ATOM HG1 HGA2 0.09 ! | HB1 HB2 -ATOM HG2 HGA2 0.09 ! O=C -ATOM HD1 HGA2 0.09 ! | -ATOM HD2 HGA2 0.09 ! NT -ATOM CAY CG331 -0.27 ! / \ -ATOM HY1 HGA3 0.09 ! HT1 HT2 -ATOM HY2 HGA3 0.09 -ATOM HY3 HGA3 0.09 -ATOM O OG2D1 -0.51 -ATOM NT NG2S2 -0.62 -ATOM HT1 HGP1 0.31 -ATOM HT2 HGP1 0.31 -BOND CY N CAY HY1 CAY HY2 CAY HY3 -BOND CY CAY N CA CA CB CB CG CG CD CD N -BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB -BOND C CA C NT NT HT1 NT HT2 -DOUBLE C O CY OY -IMPR CY CAY N OY -IMPR C CA NT O -DONOR HT1 NT -DONOR HT2 NT -ACCEPTOR OY CY -ACCEPTOR O C -! Improper ICs -IC CY CA *N CD 0.00 0.00 180.00 0.00 0.00 -IC N C *CA CB 0.00 0.00 120.00 0.00 0.00 -IC N C *CA HA 0.00 0.00 -120.00 0.00 0.00 -IC N CAY *CY OY 0.00 0.00 180.00 0.00 0.00 -! Backbone + Peptide bond IC's -IC OY CY N CA 0.00 0.00 0.00 0.00 0.00 !Omega -IC CAY CY N CA 0.00 0.00 180.00 0.00 0.00 !Omega -IC CY N CA C 0.00 120.64 -60.00 0.00 0.00 !Psi -IC N CA C NT 0.00 0.00 180.0 0.00 0.00 !Phi -IC CAY CY N CD 0.00 0.00 0.00 120.64 0.00 -IC CY N CD CG 0.00 0.00 168.60 103.28 0.00 -IC CY N CA CB 0.00 0.00 168.64 103.34 0.00 -! Ring IC's -IC N CA CB CG 0.00 103.34 29.25 103.67 0.00 -IC CA CB CG CD 0.00 103.67 -36.72 103.63 0.00 -IC CB CG CD N 0.00 103.63 29.50 103.28 0.00 -IC CG CD N CA 0.00 103.28 -11.61 112.90 0.00 -IC CD N CA CB 0.00 112.90 -11.17 103.34 0.00 -! Carbonyl IC's -IC CD N CA C 0.00 112.90 120.00 108.00 0.00 -! Hydrogen IC's -IC CD N CA HA 0.00 0.00 -120.00 108.00 0.00 -IC N CA CB HB1 0.00 0.00 120.00 108.00 0.00 -IC N CA CB HB2 0.00 0.00 -120.00 108.00 0.00 -IC CA CB CG HG1 0.00 0.00 120.00 108.00 0.00 -IC CA CB CG HG2 0.00 0.00 -120.00 108.00 0.00 -IC CB CG CD HD1 0.00 0.00 120.00 108.00 0.00 -IC CB CG CD HD2 0.00 0.00 -120.00 108.00 0.00 -IC NT CA *C O 0.00 0.00 180.00 0.00 0.00 -IC CA C NT HT2 0.00 0.00 180.00 0.00 0.00 -IC C HT2 *NT HT1 0.00 0.00 180.00 0.00 0.00 -IC OY CY CAY HY1 0.00 0.00 90.00 0.00 0.00 -IC CY HY1 *CAY HY2 0.00 0.00 120.00 0.00 0.00 -IC CY HY1 *CAY HY3 0.00 0.00 -120.00 0.00 0.00 - -RESI PDIP 0.00 ! C8H14N2O2 proline dipeptide - - !HY1 HY2 HY3 -ATOM N NG2S0 -0.29 ! \ | / -ATOM CA CG3C51 0.02 ! CAY -ATOM CB CG3C52 -0.18 ! | -ATOM CG CG3C52 -0.18 ! OY=CY HD1 HD2 -ATOM CD CG3C52 0.00 ! \ \ / -ATOM CY CG2O1 0.51 ! N---CD HG1 -ATOM OY OG2D1 -0.51 ! | \ / -ATOM C CG2O1 0.51 ! | CG -ATOM HA HGA1 0.09 ! | / \ -ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2 -ATOM HB2 HGA2 0.09 ! | / \ -ATOM HG1 HGA2 0.09 ! | HB1 HB2 -ATOM HG2 HGA2 0.09 ! O=C -ATOM HD1 HGA2 0.09 ! | -ATOM HD2 HGA2 0.09 ! NT -ATOM CAY CG331 -0.27 ! / \ -ATOM HY1 HGA3 0.09 ! HT1 CR-HR3 -ATOM HY2 HGA3 0.09 ! / \ -ATOM HY3 HGA3 0.09 ! HR1 HR2 -ATOM O OG2D1 -0.51 -ATOM NT NG2S1 -0.47 -ATOM HT1 HGP1 0.31 -ATOM CR CG331 -0.11 -ATOM HR1 HGA3 0.09 -ATOM HR2 HGA3 0.09 -ATOM HR3 HGA3 0.09 - -BOND CY N CAY HY1 CAY HY2 CAY HY3 -BOND CY CAY N CA CA CB CB CG CG CD CD N -BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB -BOND C CA C NT NT HT1 NT CR -BOND CR HR1 CR HR2 CR HR3 -DOUBLE C O CY OY -IMPR CY CAY N OY -IMPR C CA NT O -DONOR HT1 NT -ACCEPTOR OY CY -ACCEPTOR O C - -IC CAY CY N CA 1.4871 118.91 174.70 123.38 1.4590 -IC CY N CA C 1.3234 123.38 -72.54 111.46 1.5357 -IC N CA C NT 1.4590 111.46 117.46 121.78 1.3479 -IC CY CA *N CD 1.3234 123.38 176.71 112.56 1.4667 -IC N C *CA CB 1.4590 111.46 114.78 112.03 1.5409 -IC N C *CA HA 1.4590 111.46 -122.11 109.86 1.0785 -IC N CAY *CY OY 1.3234 118.91 -179.24 119.14 1.2260 -IC OY CY N CA 1.2260 121.95 -6.08 123.38 1.4590 -IC CAY CY N CA 1.4871 118.91 174.70 123.38 1.4590 -IC CY N CA C 1.3234 123.38 -72.54 111.46 1.5357 -IC N CA C NT 1.4590 111.46 117.46 121.78 1.3479 -IC CAY CY N CD 1.4871 118.91 -1.63 123.97 1.4667 -IC CY N CD CG 1.3234 123.97 171.81 105.08 1.5319 -IC CY N CA CB 1.3234 123.38 167.19 102.97 1.5409 -IC N CA CB CG 1.4590 102.97 30.57 104.52 1.5340 -IC CA CB CG CD 1.5409 104.52 -33.72 103.37 1.5319 -IC CB CG CD N 1.5340 103.37 23.86 105.08 1.4667 -IC CG CD N CA 1.5319 105.08 -4.88 112.56 1.4590 -IC CD N CA CB 1.4667 112.56 -16.10 102.97 1.5409 -IC CD N CA C 1.4667 112.56 104.17 111.46 1.5357 -IC CD N CA HA 1.4667 112.56 -133.77 109.94 1.0785 -IC N CA CB HB1 1.4590 102.97 153.44 113.27 1.1091 -IC N CA CB HB2 1.4590 102.97 -85.51 108.72 1.1129 -IC CA CB CG HG1 1.5409 104.52 82.51 109.30 1.1137 -IC CA CB CG HG2 1.5409 104.52 -155.89 112.80 1.1079 -IC CB CG CD HD1 1.5340 103.37 144.10 110.20 1.1134 -IC CB CG CD HD2 1.5340 103.37 -93.57 110.40 1.1126 -IC NT CA *C O 1.3479 121.78 179.58 119.57 1.2276 -IC CA C NT HT1 1.5357 121.78 -178.24 114.38 0.9952 -IC N CY CAY HY1 1.3234 118.91 177.72 108.99 1.1118 -IC HY1 CY *CAY HY2 1.1118 108.99 119.00 110.21 1.1099 -IC HY1 CY *CAY HY3 1.1118 108.99 -119.34 110.53 1.1094 -IC C HT1 *NT CR 1.3479 114.38 -176.13 117.94 1.4463 -IC C NT CR HR1 1.3479 127.54 -178.11 110.27 1.1125 -IC C NT CR HR2 1.3479 127.54 62.09 110.97 1.1130 -IC C NT CR HR3 1.3479 127.54 -58.81 110.79 1.1141 - -RESI PNH2 1.00 ! C5H11N2O prolineamide (aka TP2, PAMD), R. Dunbrack -ATOM N NG3P2 -0.07 -ATOM HN1 HGP2 0.24 -ATOM HN2 HGP2 0.24 -ATOM CD CG3C54 0.16 -ATOM CB CG3C52 -0.18 ! HN1 HD1 HD2 -ATOM CG CG3C52 -0.18 ! \ \ / -ATOM CA CG3C53 0.16 ! HN2--N---CD HG1 -ATOM C CG2O1 0.51 ! |(+) \ / -ATOM O OG2D1 -0.51 ! | CG -ATOM HA HGA1 0.09 ! | / \ -ATOM HB1 HGA2 0.09 ! HA-CA--CB HG2 -ATOM HB2 HGA2 0.09 ! | / \ -ATOM HG1 HGA2 0.09 ! | HB1 HB2 -ATOM HG2 HGA2 0.09 ! O=C -ATOM HD1 HGA2 0.09 ! | -ATOM HD2 HGA2 0.09 ! NT -ATOM NT NG2S2 -0.62 ! / \ -ATOM HT1 HGP1 0.31 ! HT1 HT2 -ATOM HT2 HGP1 0.31 -BOND HN1 N HN2 N N CA CA CB CB CG CG CD CD N -BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB -BOND C CA C NT NT HT1 NT HT2 -DOUBLE C O -IMPR C CA NT O -DONOR HT1 NT -DONOR HT2 NT -DONOR HN1 N -DONOR HN2 N -ACCEPTOR O C -! Improper ICs -IC HN1 CA *N CD 0.00 0.00 120.00 0.00 0.00 -IC HN2 CA *N HN1 0.00 0.00 120.00 0.00 0.00 -IC N C *CA CB 0.00 0.00 120.00 0.00 0.00 -IC N C *CA HA 0.00 0.00 -120.00 0.00 0.00 -! Backbone + Peptide bond IC's -IC N CA C NT 0.00 0.00 180.0 0.00 0.00 !Phi -! Ring IC's -IC N CA CB CG 0.00 103.34 29.25 103.67 0.00 -IC CA CB CG CD 0.00 103.67 -36.72 103.63 0.00 -IC CB CG CD N 0.00 103.63 29.50 103.28 0.00 -IC CG CD N CA 0.00 103.28 -11.61 112.90 0.00 -IC CD N CA CB 0.00 112.90 -11.17 103.34 0.00 -! Carbonyl IC's -IC CD N CA C 0.00 112.90 120.00 108.00 0.00 -! Hydrogen IC's -IC CD N CA HA 0.00 0.00 -120.00 108.00 0.00 -IC N CA CB HB1 0.00 0.00 120.00 108.00 0.00 -IC N CA CB HB2 0.00 0.00 -120.00 108.00 0.00 -IC CA CB CG HG1 0.00 0.00 120.00 108.00 0.00 -IC CA CB CG HG2 0.00 0.00 -120.00 108.00 0.00 -IC CB CG CD HD1 0.00 0.00 120.00 108.00 0.00 -IC CB CG CD HD2 0.00 0.00 -120.00 108.00 0.00 -IC NT CA *C O 0.00 0.00 180.00 0.00 0.00 -IC CA C NT HT2 0.00 0.00 180.00 0.00 0.00 -IC C HT2 *NT HT1 0.00 0.00 180.00 0.00 0.00 - -RESI ETHA 0.00 ! C2H6 ethane -GROUP -ATOM H11 HGA3 0.09 ! H11 H21 -ATOM H12 HGA3 0.09 ! \ / -ATOM H13 HGA3 0.09 ! H12-C1--C2-H22 -ATOM C1 CG331 -0.27 ! / \ -GROUP ! H13 H23 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 -ATOM C2 CG331 -0.27 -BOND C1 H11 C1 H12 C1 H13 -BOND C1 C2 C2 H21 C2 H22 C2 H23 -IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 -IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 -IC H11 C1 C2 H21 0.00 0.00 180.0 0.0 0.0 -IC C1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 -IC C1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 - -RESI PRPA 0.00 ! C3H8 propane, adm jr. -GROUP -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM C1 CG331 -0.27 ! H11 H21 H31 -ATOM C2 CG321 -0.18 ! \ | / -ATOM H21 HGA2 0.09 ! H12-C1--C2--C3-H32 -ATOM H22 HGA2 0.09 ! / | \ -ATOM H31 HGA3 0.09 ! H13 H22 H33 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 -ATOM C3 CG331 -0.27 -BOND C1 H11 C1 H12 C1 H13 -BOND C1 C2 C2 H21 C2 H22 -BOND C2 C3 C3 H31 C3 H32 C3 H33 -IC C1 C2 C3 H31 0.00 0.00 180.0 0.0 0.0 -IC C2 H31 *C3 H32 0.00 0.00 120.0 0.0 0.0 -IC C2 H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0 -IC C3 C2 C1 H11 0.00 0.00 180.0 0.0 0.0 -IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 -IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 -IC C1 C3 *C2 H21 0.00 0.00 120.0 0.0 0.0 -IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.0 0.0 - -RESI BUTA 0.00 ! C4H10 butane -GROUP -ATOM H11 HGA3 0.09 ! H11 H21 H31 H41 -ATOM H12 HGA3 0.09 ! \ | | / -ATOM H13 HGA3 0.09 ! H12-C1--C2--C3--C4-H42 -ATOM C1 CG331 -0.27 ! / | | \ -GROUP ! H13 H22 H33 H43 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C2 CG321 -0.18 -GROUP -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C3 CG321 -0.18 -GROUP -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 -ATOM C4 CG331 -0.27 -BOND H11 C1 H12 C1 H13 C1 C1 C2 -BOND H21 C2 H22 C2 C2 C3 -BOND H31 C3 H32 C3 C3 C4 -BOND H41 C4 H42 C4 H43 C4 -IC C1 C2 C3 C4 0.00 0.00 180.0 0.0 0.0 -IC C3 C2 C1 H11 0.00 0.00 180.0 0.0 0.0 -IC C2 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 -IC C2 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 -IC C1 C3 *C2 H21 0.00 0.00 120.0 0.0 0.0 -IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.0 0.0 -IC C2 C4 *C3 H31 0.00 0.00 120.0 0.0 0.0 -IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.0 0.0 -IC C2 C3 C4 H41 0.00 0.00 180.0 0.0 0.0 -IC C3 H41 *C4 H42 0.00 0.00 120.0 0.0 0.0 -IC C3 H41 *C4 H43 0.00 0.00 -120.0 0.0 0.0 - -RESI IBUT 0.00 ! C4H10 Iso-butane, S. Fischer -GROUP -ATOM CT CG311 -0.09 ! H12 -ATOM HT HGA1 0.09 ! | -GROUP ! H11-C1-H13 -ATOM C1 CG331 -0.27 ! | -ATOM H11 HGA3 0.09 ! CT-HT -ATOM H12 HGA3 0.09 ! / \ -ATOM H13 HGA3 0.09 ! / \ -GROUP ! H21-C2 C3-H31 -ATOM C2 CG331 -0.27 ! / | | \ -ATOM H21 HGA3 0.09 ! H22 H23 H33 H32 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 -GROUP -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 -BOND CT C1 CT C2 CT C3 CT HT -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -IC C1 C2 *CT C3 0.00 0.00 120.0 0.0 0.0 -IC C1 C2 *CT HT 0.00 0.00 -120.0 0.0 0.0 -IC C2 CT C1 H11 0.00 0.00 180.0 0.0 0.0 -IC CT H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 -IC CT H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 -IC C1 CT C2 H21 0.00 0.00 180.0 0.0 0.0 -IC CT H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 -IC CT H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 -IC C1 CT C3 H31 0.00 0.00 180.0 0.0 0.0 -IC CT H31 *C3 H32 0.00 0.00 120.0 0.0 0.0 -IC CT H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0 - -RESI PENT 0.00 ! C5H12 pentane, adm jr. -GROUP -ATOM C1 CG331 -0.27 ! H11 H21 H31 H41 H51 -ATOM H11 HGA3 0.09 ! \ | | | / -ATOM H12 HGA3 0.09 ! H12-C1--C2--C3--C4--C5-H52 -ATOM H13 HGA3 0.09 ! / | | | \ -GROUP ! H13 H22 H33 H42 H53 -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -GROUP -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 -BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 -BOND C5 H52 C5 H53 -IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 H51 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 -IC C4 H51 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI OCOH 0.00 ! C8H18O OCTANOL -GROUP -ATOM C1 CG321 0.05 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM O1 OG311 -0.65 -ATOM HO1 HGP1 0.42 -GROUP -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -GROUP -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG321 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -GROUP -ATOM C6 CG321 -0.18 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 -GROUP -ATOM C7 CG321 -0.18 -ATOM H71 HGA2 0.09 -ATOM H72 HGA2 0.09 -GROUP -ATOM C8 CG331 -0.27 -ATOM H81 HGA3 0.09 -ATOM H82 HGA3 0.09 -ATOM H83 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C1 O1 O1 HO1 -BOND C1 H11 C1 H12 C2 H21 C2 H22 -BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H51 -BOND C5 H52 C6 H61 C6 H62 C7 H71 C7 H72 -BOND C8 H81 C8 H82 C8 H83 -IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C7 C8 H83 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 O1 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C8 *C7 H71 0.0000 0.00 120.00 0.00 0.0000 -IC C6 C8 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000 -IC C7 H83 *C8 H81 0.0000 0.00 120.00 0.00 0.0000 -IC C7 H83 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI CO2 0.00 ! CO2 Carbon Dioxide, John Straub -GROUP -ATOM C CG2O7 0.60 -ATOM OC1 OG2D5 -0.30 -ATOM OC2 OG2D5 -0.30 -BOND OC1 C OC2 C - -RESI CO3 -2.00 ! CO3 ionized carbonate, adm jr., aug 2001 -!As organic carbonates and carbamates are uncharged, we definitely want to use -!other (ester respectively amide?) atom typing for those. This leaves the atom -!typing for their (-1) counterparts undefined, but these are unstable anyway... -GROUP -ATOM C1 CG2O6 1.42 -ATOM O1 OG2D2 -1.14 -ATOM O2 OG2D2 -1.14 -ATOM O3 OG2D2 -1.14 - -BOND C1 O1 C1 O2 C1 O3 -! required for out-of-plane vibrations -IMPR C1 O1 O2 O3 -IC O2 O1 *C1 O3 0.0000 0.00 180.00 0.00 0.0000 -IC O3 O2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000 !redundant definition needed to enable seeding. - -RESI C3 0.00 ! C3H6 Cyclopropane Model Compound -GROUP ! JMW and CBP 16 April 2004 -ATOM C1 CG3C31 -0.18 -ATOM H11 HGA2 0.09 ! H11 H12 -ATOM H12 HGA2 0.09 ! \ / -GROUP ! C1 -ATOM C2 CG3C31 -0.18 ! / \ -ATOM H21 HGA2 0.09 ! H21--C2----C3--H31 -ATOM H22 HGA2 0.09 ! | | -GROUP ! H22 H32 -ATOM C3 CG3C31 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -BOND C1 C2 C2 C3 C3 C1 -BOND C1 H11 C1 H12 -BOND C2 H21 C2 H22 -BOND C3 H31 C3 H32 - -IC C1 C2 C3 H31 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C1 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C1 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 - -PATCHING FIRST NONE LAST NONE - -!toppar_all22_prot_aldehydes.str -!acetaldehyde additions, ssc & adm, jr., 2/01 -RESI AALD 0.00 ! C2H4O Acetaldehyde, adm, Oct 2008 -GROUP -ATOM HA HGR52 0.09 ! HB3 -ATOM C CG2O4 0.20 ! | -ATOM O OG2D1 -0.40 !HB1-CB-HB2 -ATOM CB CG331 -0.16 ! | -ATOM HB1 HGA3 0.09 ! O=C -ATOM HB2 HGA3 0.09 ! | -ATOM HB3 HGA3 0.09 ! HA - -BOND HA C C CB CB HB1 CB HB2 CB HB3 -DOUB C O -IMPR C CB O HA -ACCE O -IC O C CB HB1 1.2074 123.73 -0.46 108.58 1.1053 -IC HB2 CB C O 1.0625 110.65 118.23 123.73 1.2074 -IC HB3 CB C O 1.0898 105.98 -126.83 123.73 1.2074 -IC HA O *C CB 1.1347 126.86 -176.51 123.73 1.5462 -PATCHING FIRST NONE LAST NONE - -RESI PALD 0.00 ! C3H6O Propionaldehyde -GROUP -ATOM O OG2D1 -0.40 ! HG3 -ATOM C CG2O4 0.20 ! | -ATOM CB CG321 -0.07 !HG1-CG-HG2 -ATOM HB1 HGA2 0.09 ! | -ATOM HB2 HGA2 0.09 !HB1-CB-HB2 -ATOM HA HGR52 0.09 ! | -GROUP ! O=C -ATOM CG CG331 -0.27 ! | -ATOM HG1 HGA3 0.09 ! HA -ATOM HG2 HGA3 0.09 -ATOM HG3 HGA3 0.09 -BOND HA C C CB CB HB1 CB HB2 -BOND CB CG CG HG1 CG HG3 CG HG2 -DOUBLE C O -IMPR C CB O HA -ACCE O -IC O C CB CG 0.0 0.0 0.0 0.0 0.0 -IC CG CB C HA 0.0 0.0 180.0 0.0 0.0 -IC HB1 CB C O 0.0 0.0 120.0 0.0 0.0 -IC HB2 CB C O 0.0 0.0 -120.0 0.0 0.0 -IC C CB CG HG1 0.0 0.0 180.0 0.0 0.0 -IC C CB CG HG2 0.0 0.0 60.0 0.0 0.0 -IC C CB CG HG3 0.0 0.0 -60.0 0.0 0.0 -PATCHING FIRST NONE LAST NONE - -RESI CALD 0.00 ! C2H3ClO Chloroacetaldehyde -!KEVO: charges adjusted to reflect updated aldehyde AND aliphatic chlorine L-J. -!==> RE-OPTIMIZE!!! -GROUP ! CL -ATOM O OG2D1 -0.40 ! | -ATOM C CG2O4 0.20 !HB1-CB-HB2 -ATOM CB CG321 -0.03 ! | -ATOM HB1 HGA2 0.09 ! O=C -ATOM HB2 HGA2 0.09 ! | -ATOM CL CLGA1 -0.04 ! HA -ATOM HA HGR52 0.09 -BOND HA C C CB CB HB1 CB HB2 -BOND CB CL -DOUBLE C O -IMPR C CB O HA -ACCE O -IC O C CB CL 0.0 0.0 180.0 0.0 0.0 -IC CL CB C HA 0.0 0.0 0.0 0.0 0.0 -IC HA O *C CB 0.0 0.0 0.0 0.0 0.0 -IC CL C *CB HB1 0.0 0.0 120.0 0.0 0.0 -IC HB1 C *CB HB2 0.0 0.0 120.0 0.0 0.0 -PATCHING FIRST NONE LAST NONE - -!benzaldehyde additions, ssc & adm, jr., 2/01 -RESI BALD 0.00 ! C7H6O Benzaldehyde -GROUP -ATOM HA HGR52 0.08 ! HZ -ATOM C CG2O4 0.24 ! | -ATOM O OG2D1 -0.41 ! CZ -ATOM CG CG2R61 0.09 ! // \ -GROUP !HE1-CE1 CE2-HE2 -ATOM CD1 CG2R61 -0.115 ! | || -ATOM HD1 HGR61 0.115 !HD1-CD1 CD2-HD2 -GROUP ! \\ / -ATOM CE1 CG2R61 -0.115 ! CG -ATOM HE1 HGR61 0.115 ! | -GROUP ! O=C -ATOM CZ CG2R61 -0.115 ! | -ATOM HZ HGR61 0.115 ! HA -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -BOND HA C C CG CG CD1 CG CD2 -BOND CD1 HD1 CD2 HD2 CD1 CE1 CD2 CE2 -BOND CE1 HE1 CE2 HE2 CE1 CZ CE2 CZ -BOND CZ HZ -DOUBLE C O -IMPR C CG O HA -ACCE O -IC O C CG CD1 0.0 0.0 0.0 0.0 0.0 -IC HA O *C CG 0.0 0.0 180.0 0.0 0.0 -IC CD1 C *CG CD2 0.0 0.0 -177.9600 0.0 0.0 -IC C CG CD1 CE1 0.0 0.0 -177.3700 0.0 0.0 -IC CE1 CG *CD1 HD1 0.0 0.0 179.7000 0.0 0.0 -IC C CG CD2 CE2 0.0 0.0 177.2000 0.0 0.0 -IC CE2 CG *CD2 HD2 0.0 0.0 -178.6900 0.0 0.0 -IC CG CD1 CE1 CZ 0.0 0.0 -0.1200 0.0 0.0 -IC CZ CD1 *CE1 HE1 0.0 0.0 -179.6900 0.0 0.0 -IC CZ CD2 *CE2 HE2 0.0 0.0 -179.9300 0.0 0.0 -IC CE1 CE2 *CZ HZ 0.0 0.0 179.5100 0.0 0.0 -PATCHING FIRST NONE LAST NONE - -!toppar_all22_prot_fluoro_alkanes.str -RESI FETH 0.00 ! C2H5F fluoroethane, adm jr., 4/99 -GROUP -ATOM H13 HGA3 0.09 -ATOM C1 CG331 -0.21 -ATOM C2 CG322 -0.06 -ATOM F21 FGA1 -0.22 -ATOM H22 HGA6 0.11 -ATOM H23 HGA6 0.11 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -BOND C1 H11 C1 H12 C1 H13 -BOND C1 C2 -BOND C2 F21 C2 H22 C2 H23 -IC H13 C1 C2 F21 1.1111 110.55 180.00 109.78 1.3721 -IC H13 C1 C2 H22 1.1111 110.55 60.02 111.56 1.0839 -IC H13 C1 C2 H23 1.1111 110.55 -60.02 111.56 1.0839 -IC C1 C2 H22 H23 1.5188 111.56 -122.50 36.33 1.7464 -IC H13 C2 *C1 H11 1.1111 110.55 -120.29 110.55 1.1111 -IC H13 C2 *C1 H12 1.1111 110.55 120.29 110.55 1.1111 -PATC FIRS NONE LAST NONE - -RESI DFET 0.00 ! C2H4F2 difluoroethane, adm jr., 4/99 -GROUP -ATOM H13 HGA3 0.09 -ATOM C1 CG331 -0.23 -ATOM C2 CG312 0.24 -ATOM H21 HGA7 0.10 -ATOM F22 FGA2 -0.19 -ATOM F23 FGA2 -0.19 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -BOND C1 H11 C1 H12 C1 H13 -BOND C1 C2 -BOND C2 F23 C2 F22 C2 H21 -IC H13 C1 C2 H21 0.00 0.00 180.0 0.0 0.0 -IC C1 C2 F23 F22 0.00 0.00 0.0 0.0 0.0 -IC H13 C1 C2 F22 0.00 0.00 60.0 0.0 0.0 -IC H13 C1 C2 F23 0.00 0.00 -60.0 0.0 0.0 -IC H12 C1 C2 H21 0.00 0.00 -60.0 0.0 0.0 -IC H11 C1 C2 H21 0.00 0.00 60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TFET 0.00 ! C2H3F3 trifluoroethane -GROUP -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM C1 CG331 -0.20 -ATOM F21 FGA3 -0.15 -ATOM F22 FGA3 -0.15 -ATOM F23 FGA3 -0.15 -ATOM C2 CG302 0.38 -BOND C1 H11 C1 H12 C1 H13 -BOND C1 C2 C2 F21 C2 F22 C2 F23 -IC H13 C1 C2 F21 0.00 0.00 180.0 0.0 0.0 -IC C1 C2 F22 F23 0.00 0.00 0.0 0.0 0.0 -IC H13 C1 C2 F22 0.00 0.00 60.0 0.0 0.0 -IC H13 C1 C2 F23 0.00 0.00 -60.0 0.0 0.0 -IC H11 C1 C2 F21 0.00 0.00 60.0 0.0 0.0 -IC H12 C1 C2 F21 0.00 0.00 -60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TFE 0.00 ! C2H3F3O trifluoroethanol -GROUP -ATOM O1 OG311 -0.59 -ATOM HO1 HGP1 0.41 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM C1 CG321 0.08 -ATOM F21 FGA3 -0.14 -ATOM F22 FGA3 -0.14 -ATOM F23 FGA3 -0.14 -ATOM C2 CG302 0.34 -BOND C1 H11 C1 H12 C1 O1 O1 HO1 -BOND C1 C2 C2 F21 C2 F22 C2 F23 -IC HO1 O1 C1 C2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 C1 C2 F21 0.0000 0.00 180.00 0.00 0.0000 -IC F21 C1 *C2 F22 0.0000 0.00 120.00 0.00 0.0000 -IC F21 C1 *C2 F23 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -!toppar_all22_prot_pyridines.str -RESI PYR1 0.00 ! C5H5N pyridine, yin -GROUP -ATOM N1 NG2R60 -0.600 -ATOM C2 CG2R61 0.180 -ATOM C3 CG2R61 -0.115 -ATOM C4 CG2R61 -0.115 -ATOM C5 CG2R61 -0.115 -ATOM C6 CG2R61 0.180 -ATOM H2 HGR62 0.120 -ATOM H3 HGR61 0.115 -ATOM H4 HGR61 0.115 -ATOM H5 HGR61 0.115 -ATOM H6 HGR62 0.120 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1 -BOND C2 H2 C3 H3 C4 H4 C5 H5 C6 H6 - -IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C6 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 4AP2 0.00 ! C5H6N2 4-aminopyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 -0.115 -ATOM CG CG2R61 0.050 -ATOM CE2 CG2R61 0.180 -ATOM CD2 CG2R61 -0.115 -ATOM NG NG2S3 -0.850 -ATOM HE1 HGR62 0.120 -ATOM HD1 HGR61 0.115 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR62 0.120 -ATOM HG11 HGP4 0.400 -ATOM HG12 HGP4 0.400 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 -BOND CG NG NG HG11 NG HG12 - -IMPR NG HG12 HG11 CG - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG NG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD1 CG NG HG11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC HG11 CG *NG HG12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3APY 0.00 ! C5H6N2 3-aminopyridine, yin - -GROUP ! HD11 HD12 -ATOM CG CG2R61 -0.115 ! \ / -ATOM HG HGR61 0.115 ! ND1 HE1 -GROUP ! \ | -ATOM CD1 CG2R61 0.090 ! CD1--CE1 -ATOM ND1 NG2S3 -0.840 ! / \ -ATOM HD11 HGP4 0.370 ! HG--CG NZ -ATOM HD12 HGP4 0.380 ! \ / -GROUP ! CD2--CE2 -ATOM CD2 CG2R61 -0.115 ! | | -ATOM HD2 HGR61 0.115 ! HD2 HE2 -GROUP -ATOM CE1 CG2R61 0.180 -ATOM HE1 HGR62 0.120 -ATOM CE2 CG2R61 0.180 -ATOM HE2 HGR62 0.120 -ATOM NZ NG2R60 -0.600 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 CE1 HE1 -BOND CE2 HE2 -BOND CD1 ND1 ND1 HD11 ND1 HD12 - -IMPR ND1 HD12 HD11 CD1 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 ND1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CD1 ND1 HD11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC HD11 CD1 *ND1 HD12 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 - -RESI 34AP 0.00 ! C5H7N3 3,4-diaminopyridine, adm jr. -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 0.120 -ATOM CG CG2R61 0.070 -ATOM CE2 CG2R61 0.180 -ATOM CD2 CG2R61 -0.115 -ATOM ND1 NG2S3 -0.850 -ATOM NG NG2S3 -0.850 -ATOM HE1 HGR62 0.120 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR62 0.120 -ATOM HD11 HGP4 0.350 -ATOM HD12 HGP4 0.380 -ATOM HG11 HGP4 0.390 -ATOM HG12 HGP4 0.390 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CD2 HD2 CE1 HE1 -BOND CE2 HE2 -BOND CD1 ND1 ND1 HD11 ND1 HD12 -BOND CG NG NG HG11 NG HG12 - -IMPR ND1 HD12 HD11 CD1 -IMPR NG HG12 HG11 CG - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG NG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 ND1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD1 CG NG HG11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC HG11 CG *NG HG12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CE1 CD1 ND1 HD11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC HD11 CD1 *ND1 HD12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI 3CPY -1.00 ! C6H4NO2 pyridine-3-carboxylate (niacinate), yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 -0.10 -ATOM CG CG2R61 -0.155 -ATOM CE2 CG2R61 0.180 ! O1 HG -ATOM CD2 CG2R61 -0.115 ! \ | -ATOM HE1 HGR62 0.120 ! (-) ) CD3 CG -ATOM HG HGR61 0.155 ! / \ / \\ -ATOM HD2 HGR61 0.115 ! O2 CD1 CD2--HD2 -ATOM HE2 HGR62 0.120 ! || | -ATOM CD3 CG2O3 0.62 ! HE1--CE1 CE2--HE2 -ATOM O1 OG2D2 -0.76 ! \ // -ATOM O2 OG2D2 -0.76 ! NZ - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 CE1 HE1 -BOND CE2 HE2 -BOND CD1 CD3 CD3 O1 -DOUB CD3 O2 -IMPR CD3 O2 O1 CD1 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC O1 CD1 *CD3 O2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 - -RESI 3CB -1.00 ! C7H5O2 benzoate -GROUP -ATOM CZ CG2R61 -0.115 -ATOM CE1 CG2R61 -0.115 -ATOM CD1 CG2R61 -0.100 -ATOM CG CG2R61 -0.115 -ATOM CE2 CG2R61 -0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM HG HGR61 0.115 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR61 0.115 -ATOM HZ HGR61 0.115 -ATOM CD3 CG2O3 0.620 -ATOM O1 OG2D2 -0.760 -ATOM O2 OG2D2 -0.760 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 CD3 CD3 O1 -BOND CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ HZ -DOUB CD3 O2 -IMPR CD3 O2 O1 CD1 - -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ HZ 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC O1 CD1 *CD3 O2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 - -RESI 3FLP 0.00 ! C5H4FN 3-fluoropyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.220 -ATOM CD1 CG2R66 0.170 -ATOM CG CG2R61 -0.115 -ATOM CE2 CG2R61 0.180 -ATOM CD2 CG2R61 -0.115 -ATOM HE1 HGR62 0.120 -ATOM F1 FGR1 -0.210 !charge similar to difluorotoluene -ATOM HG HGR62 0.115 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR62 0.120 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD1 F1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 F1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3ALP 0.00 ! C6H5NO 3-pyridinecarboxaldehyde, 3-formylpyridine, nicotinaldehyde, yin -GROUP -ATOM NZ NG2R60 -0.600 ! H3 HG -ATOM CE1 CG2R61 0.180 ! \ | -ATOM CD1 CG2R61 0.09 ! CD3 CG -ATOM CG CG2R61 -0.115 ! // \ / \\ -ATOM CD2 CG2R61 -0.115 ! O1 CD1 CD2--HD2 -ATOM CE2 CG2R61 0.180 ! || | -ATOM HE1 HGR62 0.120 ! HE1--CE1 CE2--HE2 -ATOM HG HGR61 0.115 ! \ // -ATOM HD2 HGR61 0.115 ! NZ -ATOM HE2 HGR62 0.120 -ATOM CD3 CG2O4 0.24 !benzaldehyde -ATOM O1 OG2D1 -0.41 !benzaldehyde -ATOM H3 HGR52 0.08 !benzaldehyde - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 CE1 HE1 -BOND CE2 HE2 -BOND CD1 CD3 CD3 H3 -DOUB CD3 O1 - -IMPR CD3 CD1 O1 H3 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CD1 CD3 O1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC O1 CD1 *CD3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 - -RESI 3HOP 0.000 ! C5H5NO 3-hydroxypyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CG CG2R61 -0.115 -ATOM CD2 CG2R61 -0.115 -ATOM CE2 CG2R61 0.180 -ATOM HE1 HGR62 0.120 -ATOM HG HGR61 0.115 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR62 0.120 -ATOM CD1 CG2R61 0.11 !phenol -ATOM OH OG311 -0.53 !phenol -ATOM HO1 HGP1 0.42 !phenol - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD1 OH CD2 HD2 -BOND CE1 HE1 CE2 HE2 OH HO1 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 OH 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC HO1 OH CD2 CE1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3MEP 0.00 ! C6H7N 3-methylpyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 0.000 ! H32 H33 -ATOM CG CG2R61 -0.115 ! \ / -ATOM CD2 CG2R61 -0.115 ! H31--CD3 HE1 -ATOM CE2 CG2R61 0.180 ! \ | -ATOM HE1 HGR62 0.120 ! CD1--CE1 -ATOM HG HGR61 0.115 ! / \ -ATOM HD2 HGR61 0.115 ! HG--CG NZ -ATOM HE2 HGR62 0.120 ! \ / -ATOM CD3 CG331 -0.27 ! CD2--CE2 -ATOM H31 HGA3 0.09 ! | | -ATOM H32 HGA3 0.09 ! HD2 HE2 -ATOM H33 HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD1 CD3 CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND CD3 H31 CD3 H32 CD3 H33 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CD1 CD3 H31 0.0000 0.0000 60.0000 0.0000 0.0000 -IC CE1 CD1 CD3 H32 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CD1 CD3 H33 0.0000 0.0000 300.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3ETP 0.00 ! C7H9N ethylpyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 0.000 -ATOM CG CG2R61 -0.115 -ATOM CD2 CG2R61 -0.115 -ATOM CE2 CG2R61 0.180 -ATOM HE1 HGR62 0.120 -ATOM HG HGR61 0.115 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR62 0.120 -ATOM CD3 CG321 -0.18 !aliphatic, corresponds to new CT2, HA2 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM C2 CG331 -0.27 !aliphatic, corresponds to new CT3, HA3 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD1 CD3 CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND CD3 H11 CD3 H12 CD3 C2 -BOND H21 C2 H22 C2 H23 C2 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CD1 CD3 C2 0.0000 0.0000 90.0000 0.0000 0.0000 -IC CD1 C2 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CD1 C2 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC CD1 CD3 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD3 H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CD3 H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3BPY 0.00 ! C9H13N butylpyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 0.000 -ATOM CG CG2R61 -0.115 -ATOM CE2 CG2R61 0.180 -ATOM CD2 CG2R61 -0.115 -ATOM HE1 HGR62 0.120 -ATOM HG HGR61 0.115 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR62 0.120 -ATOM CD3 CG321 -0.18 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 CE1 HE1 CE2 HE2 -BOND CD1 CD3 CD3 H11 CD3 H12 -BOND CD3 C2 C2 C3 C3 C4 -BOND C2 H21 C2 H22 -BOND C3 H31 C3 H32 -BOND C4 H41 C4 H42 C4 H43 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CG *CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CD1 CD3 C2 0.0000 0.0000 90.0000 0.0000 0.0000 -IC CD1 C2 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CD1 C2 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC CD1 CD3 C2 C3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD3 C3 *C2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CD3 C3 *C2 H22 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC CD3 C2 C3 C4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H31 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C2 C4 *C3 H32 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C2 C3 C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C3 H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3CYP 0.00 ! C6H4N2 3-Cyanopyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 ! N3C -ATOM CD1 CG2R61 0.100 ! \\\ -ATOM CG CG2R61 -0.115 ! C3N HE1 -ATOM CD2 CG2R61 -0.115 ! \ | -ATOM CE2 CG2R61 0.180 ! CD1--CE1 -ATOM HE1 HGR62 0.120 ! / \ -ATOM HG HGR61 0.115 ! HG--CG NZ -ATOM HD2 HGR61 0.115 ! \ / -ATOM HE2 HGR62 0.120 ! CD2--CE2 -ATOM C3N CG1N1 0.360 ! | | -ATOM N3C NG1T1 -0.460 ! HD2 HE2 -! Original charges after bringing HE1 and HE2 in line with the other pyridines. - -!ATOM NZ NG2R60 -0.600 -!ATOM CE1 CG2R61 0.180 ! N3C -!ATOM CD1 CG2R61 0.080 ! \\\ -!ATOM CG CG2R61 -0.120 ! C3N HE1 -!ATOM CD2 CG2R61 -0.115 ! \ | -!ATOM CE2 CG2R61 0.180 ! CD1--CE1 -!ATOM HE1 HGR62 0.120 ! / \ -!ATOM HG HGR61 0.140 ! HG--CG NZ -!ATOM HD2 HGR61 0.115 ! \ / -!ATOM HE2 HGR62 0.120 ! CD2--CE2 -!ATOM C3N CG1N1 0.360 ! | | -!ATOM N3C NG1T1 -0.460 ! HD2 HE2 -!! Partially optimized charges with -!! - Dipoles and H2O interactions substantially better -!! - DHvap slightly worse (but not really significant) -!! - Not transferable - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND CD1 C3N -BOND C3N N3C - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 C3N 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3C C3N CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3ACP 0.00 ! C7H7NO 3-acetylpyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 ! HC2 HC3 -ATOM CE1 CG2R61 0.180 ! \ / -ATOM CD1 CG2R61 0.070 ! HC1--CH3 HG -ATOM CG CG2R61 -0.115 ! \ | -ATOM CD2 CG2R61 -0.115 ! C CG -ATOM CE2 CG2R61 0.180 ! //\ / \\ -ATOM HE1 HGR62 0.120 ! O CD1 CD2--HD2 -ATOM HG HGR61 0.115 ! || | -ATOM HD2 HGR61 0.115 ! HE1--CE1 CE2--HE2 -ATOM HE2 HGR62 0.120 ! \ // -ATOM C CG2O5 0.360 ! NZ -ATOM O OG2D3 -0.470 -ATOM CH3 CG331 -0.230 !aliphatic, corresponds to new CT3, HA3 -ATOM HC1 HGA3 0.090 -ATOM HC2 HGA3 0.090 -ATOM HC3 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND CD1 C C CH3 -BOND HC1 CH3 HC2 CH3 HC3 CH3 -DOUB C O - -IMPR C CD1 CH3 O - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CH3 C CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CH3 CD1 *C O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O C CH3 HC1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O C CH3 HC2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC O C CH3 HC3 0.0000 0.0000 -60.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3NAP 0.00 ! C6H6N2O Really just unprotonated oxidized nicotinamide, -GROUP ! aka. "nicotinamide". Other correct names include: -ATOM NZ NG2R60 -0.600 ! 3-pyridinecarboxamide, 3-amidopyridine, -ATOM CE1 CG2R61 0.180 ! 3-(aminocarbonyl)pyridine, yin -ATOM CD1 CG2R61 -0.020 -ATOM CG CG2R61 -0.115 -ATOM CD2 CG2R61 -0.115 ! HT -ATOM CE2 CG2R61 0.180 ! / -ATOM HE1 HGR62 0.120 ! Hc--N HG -ATOM HG HGR61 0.115 ! \ | -ATOM HD2 HGR61 0.115 ! C CG -ATOM HE2 HGR62 0.120 ! //\ / \\ -ATOM C CG2O1 0.630 ! O CD1 CD2--HD2 -ATOM O OG2D1 -0.460 ! || | -ATOM N NG2S2 -0.900 ! HE1--CE1 CE2--HE2 -ATOM HC HGP1 0.390 ! \ // -ATOM HT HGP1 0.360 ! NZ - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND CD1 C C N -BOND HC N HT N -DOUB C O - -IMPR C CD1 N O - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N C CD1 CE1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N CD1 *C O 0.0000 0.0000 180.0000 0.0000 0.0000 -IC HC N C O 0.0000 0.0000 0.0000 0.0000 0.0000 -IC HT N C O 0.0000 0.0000 180.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3CAP 0.00 ! C6H7NO carbinol-pyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 0.000 -ATOM CG CG2R61 -0.115 -ATOM CD2 CG2R61 -0.115 -ATOM CE2 CG2R61 0.180 -ATOM HE1 HGR62 0.120 -ATOM HG HGR61 0.115 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR62 0.120 -GROUP -ATOM CD3 CG321 0.05 !aliphatic, corresponds to new CT2, HA2 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM OH OG311 -0.65 -ATOM HO HGP1 0.42 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND CD1 CD3 CD3 OH OH HO -BOND CD3 H11 CD3 H12 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC NZ CE1 CD1 CD3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CD1 CD3 OH 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD1 CD3 OH HO 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OH CD1 *CD3 H11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC OH CD1 *CD3 H12 0.0000 0.0000 -120.0000 0.0000 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI 3PHP 0.00 ! C11H9N 3-phenyl-pyridine, yin -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R67 0.000 -ATOM CG CG2R61 -0.115 -ATOM CD2 CG2R61 -0.115 -ATOM CE2 CG2R61 0.180 -ATOM HE1 HGR62 0.120 -ATOM HG HGR61 0.115 -ATOM HD2 HGR61 0.115 -ATOM HE2 HGR62 0.120 -ATOM CA1 CG2R67 0.000 -ATOM CA2 CG2R61 -0.115 -ATOM CA3 CG2R61 -0.115 -ATOM CA4 CG2R61 -0.115 -ATOM CA5 CG2R61 -0.115 -ATOM CA6 CG2R61 -0.115 -ATOM HA2 HGR61 0.115 -ATOM HA3 HGR61 0.115 -ATOM HA4 HGR61 0.115 -ATOM HA5 HGR61 0.115 -ATOM HA6 HGR61 0.115 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND CD1 CA1 CA1 CA2 CA2 CA3 -BOND CA3 CA4 CA4 CA5 CA6 CA5 -BOND CA6 CA1 -BOND CA2 HA2 CA3 HA3 CA4 HA4 -BOND CA5 HA5 CA6 HA6 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 CA1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CA2 CA1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CA3 CA2 CA1 CD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA4 CA3 CA2 CA1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CA5 CA4 CA3 CA2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CA6 CA5 CA4 CA3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CA1 CA3 *CA2 HA2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA2 CA4 *CA3 HA3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA3 CA5 *CA4 HA4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA4 CA6 *CA5 HA5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA5 CA1 *CA6 HA6 0.0000 0.0000 180.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 3BNP 0.00 ! C12H11N 3-benzyl-pyridine, yin -GROUP !methylene between rings -ATOM NZ NG2R60 -0.600 !1 -ATOM CE1 CG2R61 0.180 !2 -ATOM CD1 CG2R61 0.000 !3 -ATOM CG CG2R61 -0.115 !4 -ATOM CD2 CG2R61 -0.115 !5 -ATOM CE2 CG2R61 0.180 !6 -ATOM HE1 HGR62 0.120 !7 -ATOM HG HGR61 0.115 !8 -ATOM HD2 HGR61 0.115 !9 -ATOM HE2 HGR62 0.120 !10 -ATOM C CG321 -0.180 !11 -ATOM HC1 HGA2 0.090 !12 -ATOM HC2 HGA2 0.090 !13 -ATOM CA1 CG2R61 0.000 !14 -ATOM CA2 CG2R61 -0.115 !15 -ATOM CA3 CG2R61 -0.115 !16 -ATOM CA4 CG2R61 -0.115 !17 -ATOM CA5 CG2R61 -0.115 !18 -ATOM CA6 CG2R61 -0.115 !19 -ATOM HA2 HGR61 0.115 !20 -ATOM HA3 HGR61 0.115 !21 -ATOM HA4 HGR61 0.115 !22 -ATOM HA5 HGR61 0.115 !23 -ATOM HA6 HGR61 0.115 !24 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG HG CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND CD1 C C CA1 -BOND C HC1 C HC2 -BOND CA1 CA2 CA2 CA3 -BOND CA3 CA4 CA4 CA5 CA6 CA5 -BOND CA6 CA1 -BOND CA2 HA2 CA3 HA3 CA4 HA4 -BOND CA5 HA5 CA6 HA6 - -IC CG CD1 CE1 NZ 0.0000 0.0000 0.000 0.0000 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 C 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC NZ CE1 CD1 CG 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 NZ CE1 CD1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CD1 C CA1 0.0000 0.0000 90.0000 0.0000 0.0000 -IC CD1 C CA1 CA2 0.0000 0.0000 90.0000 0.0000 0.0000 -IC CA1 CD1 *C HC1 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CA1 CD1 *C HC2 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C CA1 CA2 CA3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA1 CA2 CA3 CA4 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CA2 CA3 CA4 CA5 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CA3 CA4 CA5 CA6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CA1 CA3 *CA2 HA2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA2 CA4 *CA3 HA3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA3 CA5 *CA4 HA4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA4 CA6 *CA5 HA5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CA5 CA1 *CA6 HA6 0.0000 0.0000 180.0000 0.0000 0.0000 -PATCH FIRST NONE LAST NONE - -!toppar_all27_lipid_cholesterol.str -RESI CLOL 0.00 ! C27H46O cholesterol (name to avoid conflict with choline) -! atoms names correspond to the correct cholesterol nomenclature -GROUP -ATOM C3 CG311 0.14 -ATOM O3 OG311 -0.65 -ATOM H3' HGP1 0.42 -ATOM H3 HGA1 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H4A HGA2 0.09 -ATOM H4B HGA2 0.09 -GROUP -ATOM C5 CG2D1 0.00 -ATOM C6 CG2D1 -0.15 -ATOM H6 HGA4 0.15 -GROUP -ATOM C7 CG321 -0.18 -ATOM H7A HGA2 0.09 -ATOM H7B HGA2 0.09 -GROUP -ATOM C8 CG311 -0.09 -ATOM H8 HGA1 0.09 -GROUP -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 ! no hydrogen -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 ! OH Me21 C22 C24 Me26 -ATOM H2A HGA2 0.09 ! | \ / \ / \ / -ATOM H2B HGA2 0.09 ! C12 Me18 C20 C23 C25--Me27 -GROUP ! / \ | / -ATOM C20 CG311 -0.09 ! C11 C13---C17 -ATOM H20 HGA1 0.09 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM C21 CG331 -0.27 ! / \|/ \ / \ / -ATOM H21A HGA3 0.09 ! C2 C10 C8 C15 -ATOM H21B HGA3 0.09 ! | | | -ATOM H21C HGA3 0.09 ! C3 C5 C7 -GROUP ! / \ / \\ / -ATOM C22 CG321 -0.18 ! HO C4 C6 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 ! Cholesterol (CHL1) -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM C24 CG321 -0.18 !beyond this nomenclature may not be correct -ATOM H24A HGA2 0.09 -ATOM H24B HGA2 0.09 -GROUP -ATOM C25 CG311 -0.09 !c25 -ATOM H25 HGA1 0.09 -GROUP -ATOM C26 CG331 -0.27 !terminal methyl, c26 -ATOM H26A HGA3 0.09 -ATOM H26B HGA3 0.09 -ATOM H26C HGA3 0.09 -GROUP -ATOM C27 CG331 -0.27 !terminal methyl, c27 -ATOM H27A HGA3 0.09 -ATOM H27B HGA3 0.09 -ATOM H27C HGA3 0.09 - -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C2 C2 H2A C2 H2B -BOND C2 C1 C1 H1A C1 H1B -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 -BOND C5 C10 -BOND C10 C1 -BOND C10 C19 C19 H19A C19 H19B C19 H19C -DOUBLE C5 C6 -BOND C6 H6 -BOND C6 C7 C7 H7A C7 H7B -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 -BOND C13 C12 C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C13 C18 C18 H18A C18 H18B C18 H18C -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 -BOND C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 C24 C24 H24A C24 H24B -BOND C24 C25 C25 H25 -BOND C25 C26 C26 H26A C26 H26B C26 H26C -BOND C25 C27 C27 H27A C27 H27B C27 H27C -!ICs based on CHARMM optimized structure -IC C1 C2 C3 C4 1.5383 110.44 55.92 110.66 1.5367 -IC C4 C2 *C3 O3 1.5367 110.66 120.28 109.14 1.4158 -IC O3 C2 *C3 H3 1.4158 109.14 118.92 109.40 1.1155 -IC C2 C3 O3 H3' 1.5311 109.14 -58.51 105.39 0.9593 -IC C2 C3 C4 C5 1.5311 110.66 -55.96 111.70 1.5156 -IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 -IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 -IC C3 C4 C5 C10 1.5367 111.70 54.04 115.09 1.5304 -IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 -IC C4 C5 C6 C7 1.5156 121.28 -178.39 123.88 1.5018 -IC C7 C5 *C6 H6 1.5018 123.88 177.19 119.54 1.1001 -IC C5 C6 C7 C8 1.3432 123.88 14.50 112.36 1.5506 -IC C8 C6 *C7 H7A 1.5506 112.36 122.18 110.84 1.1114 -IC H7A C6 *C7 H7B 1.1114 110.84 118.17 109.17 1.1124 -IC C6 C7 C8 C14 1.5018 112.36 -165.89 110.02 1.5202 -IC C14 C7 *C8 C9 1.5202 110.02 121.07 110.84 1.5327 -IC C9 C7 *C8 H8 1.5327 110.84 119.34 108.18 1.1123 -IC C7 C8 C14 C13 1.5506 110.02 179.73 115.21 1.5247 -IC C13 C8 *C14 C15 1.5247 115.21 126.69 117.86 1.5382 -IC C13 C8 *C14 H14 1.5247 115.21 -116.05 105.83 1.1205 -IC C8 C14 C15 C16 1.5202 117.86 -163.10 103.40 1.5360 -IC C16 C14 *C15 H15A 1.5360 103.40 117.45 109.62 1.1113 -IC H15A C14 *C15 H15B 1.1113 109.62 121.32 111.94 1.1082 -IC C14 C15 C16 C17 1.5382 103.40 7.85 106.79 1.5620 -IC C17 C15 *C16 H16A 1.5620 106.79 118.96 109.25 1.1107 -IC H16A C15 *C16 H16B 1.1107 109.25 120.76 111.65 1.1090 -IC C13 C16 *C17 C20 1.5401 104.94 132.02 112.36 1.5633 -IC C13 C16 *C17 H17 1.5401 104.94 -111.76 106.42 1.1153 -IC C17 C14 *C13 C12 1.5401 100.27 122.68 106.98 1.5408 -IC C12 C14 *C13 C18 1.5408 106.98 122.91 110.83 1.5518 -IC C14 C13 C18 H18A 1.5247 110.83 60.33 111.48 1.1077 -IC H18A C13 *C18 H18B 1.1077 111.48 119.80 110.01 1.1086 -IC H18A C13 *C18 H18C 1.1077 111.48 -121.00 111.71 1.1067 -IC C14 C13 C12 C11 1.5247 106.98 56.78 111.10 1.5422 -IC C11 C13 *C12 H12A 1.5422 111.10 121.37 111.21 1.1067 -IC H12A C13 *C12 H12B 1.1067 111.21 118.82 108.68 1.1119 -IC C9 C12 *C11 H11A 1.5593 113.54 121.67 107.06 1.1093 -IC H11A C12 *C11 H11B 1.1093 107.06 115.98 108.75 1.1100 -IC C10 C8 *C9 H9 1.5531 112.73 -114.54 104.68 1.1185 -IC C9 C5 *C10 C19 1.5531 111.91 -120.04 108.03 1.5524 -IC C19 C5 *C10 C1 1.5524 108.03 -119.87 109.26 1.5579 -IC C5 C10 C19 H19A 1.5304 108.03 -172.88 110.67 1.1082 -IC H19A C10 *C19 H19B 1.1082 110.67 118.48 111.77 1.1080 -IC H19A C10 *C19 H19C 1.1082 110.67 -120.66 110.97 1.1095 -IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 -IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 -IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 -IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 -IC C16 C17 C20 C22 1.5620 112.36 55.21 110.55 1.5476 -IC C22 C17 *C20 C21 1.5476 110.55 125.88 113.32 1.5349 -IC C21 C17 *C20 H20 1.5349 113.32 118.87 107.27 1.1157 -IC C17 C20 C21 H21A 1.5633 113.32 64.90 110.93 1.1077 -IC H21A C20 *C21 H21B 1.1077 110.93 -121.00 110.41 1.1104 -IC H21A C20 *C21 H21C 1.1077 110.93 118.40 111.29 1.1085 -IC C17 C20 C22 C23 1.5633 110.55 -174.59 115.12 1.5394 -IC C23 C20 *C22 H22A 1.5394 115.12 120.23 109.35 1.1116 -IC H22A C20 *C22 H22B 1.1116 109.35 117.13 108.75 1.1121 -IC C20 C22 C23 C24 1.5476 115.12 172.50 112.25 1.5377 -IC C24 C22 *C23 H23A 1.5377 112.25 121.13 109.69 1.1108 -IC H23A C22 *C23 H23B 1.1108 109.69 118.14 108.99 1.1129 -IC C22 C23 C24 C25 1.5394 112.25 -176.23 114.06 1.5418 -IC C25 C23 *C24 H24A 1.5418 114.06 120.56 108.44 1.1132 -IC H24A C23 *C24 H24B 1.1132 108.44 117.11 109.39 1.1121 -IC C23 C24 C25 C26 1.5377 114.06 174.26 111.24 1.5378 -IC C26 C24 *C25 C27 1.5378 111.24 119.63 112.86 1.5381 -IC C26 C24 *C25 H25 1.5378 111.24 -119.50 108.47 1.1151 -IC C24 C25 C26 H26A 1.5418 111.24 -178.53 110.52 1.1105 -IC H26A C25 *C26 H26B 1.1105 110.52 120.00 110.36 1.1105 -IC H26A C25 *C26 H26C 1.1105 110.52 -120.09 110.33 1.1106 -IC C24 C25 C27 H27A 1.5418 112.86 -178.28 110.40 1.1105 -IC H27A C25 *C27 H27B 1.1105 110.40 119.95 110.31 1.1105 -IC H27A C25 *C27 H27C 1.1105 110.40 -119.82 110.77 1.1097 - -RESI CLNS 0.00 ! C20H32O cholesterol with sidechain beyond c18(c20) omitted -! atoms names after the comments correspond to the -! correct cholesterol nomenclature -GROUP -ATOM C1 CG311 0.14 !c3 -ATOM O1 OG311 -0.65 -ATOM HO1 HGP1 0.42 -ATOM H1 HGA1 0.09 - -ATOM C2 CG321 -0.18 !c4 -ATOM H2 HGA2 0.09 -ATOM H2' HGA2 0.09 - -ATOM C3 CG2D1 0.00 !c5 -ATOM C4 CG2D1 -0.15 !c6 -ATOM H4 HGA4 0.15 - -ATOM C5 CG321 -0.18 !c7 -ATOM H5 HGA2 0.09 -ATOM H5' HGA2 0.09 - -ATOM C6 CG311 -0.09 !c8 -ATOM H6 HGA1 0.09 -GROUP -ATOM C7 CG3RC1 -0.09 !c14 -ATOM H7 HGA1 0.09 - -ATOM C8 CG3C52 -0.18 !c15 -ATOM H8 HGA2 0.09 -ATOM H8' HGA2 0.09 - -ATOM C9 CG3C52 -0.18 !c16 -ATOM H9 HGA2 0.09 -ATOM H9' HGA2 0.09 - -ATOM C10 CG3C51 -0.09 !c17 -ATOM H10 HGA1 0.09 - -ATOM C11 CG3RC1 0.00 !c13 -GROUP -ATOM CC11 CG331 -0.27 !c18, methyl at c13 -ATOM H111 HGA3 0.09 -ATOM H112 HGA3 0.09 -ATOM H113 HGA3 0.09 - -ATOM C12 CG321 -0.18 !c12 -ATOM H12 HGA2 0.09 -ATOM H12' HGA2 0.09 - -ATOM C13 CG321 -0.18 !c11 -ATOM H13 HGA2 0.09 -ATOM H13' HGA2 0.09 - -ATOM C14 CG311 -0.09 !c9 -ATOM H14 HGA1 0.09 - -ATOM C15 CG301 0.00 !c10: no hydrogen -GROUP -ATOM CC15 CG331 -0.27 !c19, methyl at c10 -ATOM H151 HGA3 0.09 -ATOM H152 HGA3 0.09 -ATOM H153 HGA3 0.09 - -ATOM C16 CG321 -0.18 !c1 -ATOM H16 HGA2 0.09 -ATOM H16' HGA2 0.09 - -ATOM C17 CG321 -0.18 !c2 -ATOM H17 HGA2 0.09 -ATOM H17' HGA2 0.09 - -ATOM C18 CG331 -0.27 !c20 -ATOM H181 HGA3 0.09 -ATOM H182 HGA3 0.09 -ATOM H183 HGA3 0.09 - -BOND C1 O1 C1 H1 C1 C2 -BOND O1 HO1 -BOND C2 C3 C2 H2 C2 H2' -DOUBLE C3 C4 -BOND C4 C5 C4 H4 -BOND C5 C6 C5 H5 C5 H5' -BOND C6 C7 C6 H6 -BOND C7 C8 C7 H7 -BOND C8 C9 C8 H8 C8 H8' -BOND C9 C10 C9 H9 C9 H9' -BOND C10 C18 C10 C11 C10 H10 -BOND C11 CC11 C11 C7 C11 C12 -BOND CC11 H111 CC11 H112 CC11 H113 -BOND C12 C13 C12 H12 C12 H12' -BOND C13 C14 C13 H13 C13 H13' -BOND C14 C15 C14 C6 C14 H14 -BOND C15 C16 C15 C3 C15 CC15 -BOND CC15 H151 CC15 H152 CC15 H153 -BOND C16 C17 C16 H16 C16 H16' -BOND C17 C1 C17 H17 C17 H17' -BOND C18 H181 C18 H182 C18 H183 - -!DONO HO1 O1 -!ACCE O1 - -IC O1 C1 C2 C3 1.4158 109.24 -176.17 111.80 1.5153 -IC C1 C2 C3 C4 1.5368 111.80 -123.48 121.41 1.3430 -IC C2 C3 C4 C5 1.5153 121.41 -178.76 123.84 1.5019 -IC C3 C4 C5 C6 1.3430 123.84 14.64 112.44 1.5504 -IC C4 C5 C6 C7 1.5019 112.44 -166.16 109.90 1.5192 -IC C5 C6 C7 C8 1.5504 109.90 -54.73 118.74 1.5447 -IC C6 C7 C8 C9 1.5192 118.74 -161.90 103.72 1.5418 -IC C7 C8 C9 C10 1.5447 103.72 5.69 105.45 1.5530 -IC C8 C9 C10 C11 1.5418 105.45 21.50 105.85 1.5300 -IC C9 C10 C11 C12 1.5530 105.85 -155.90 116.00 1.5351 -IC C7 C12 *C11 CC11 1.5194 108.58 -123.00 111.88 1.5530 -IC C10 C11 C12 C13 1.5300 116.00 167.75 110.42 1.5414 -IC C10 C11 C7 C8 1.5300 99.46 43.93 105.86 1.5447 -IC C11 C12 C13 C14 1.5351 110.42 -52.28 113.50 1.5626 -IC CC11 C11 C12 C13 1.5530 111.88 -66.16 110.42 1.5414 -IC CC11 C11 C7 C8 1.5530 111.12 -70.96 105.86 1.5447 -IC C12 C13 C14 C15 1.5414 113.50 179.43 114.52 1.5524 -IC C13 C14 C15 CC15 1.5626 114.52 -50.80 109.07 1.5522 -IC C13 C14 C15 C16 1.5626 114.52 69.29 108.64 1.5574 -IC C13 C14 C6 C7 1.5626 113.16 -48.42 109.31 1.5192 -IC CC15 C15 C16 C17 1.5522 110.15 -68.75 114.54 1.5383 -IC C14 C15 C16 C17 1.5524 108.64 171.83 114.54 1.5383 -IC C14 C15 C3 C4 1.5524 111.86 7.71 123.46 1.3430 -IC C15 C16 C17 C1 1.5574 114.54 -54.68 110.51 1.5312 -IC C11 C9 *C10 C18 1.5300 105.85 126.88 114.22 1.5413 -IC O1 C2 *C1 H1 1.4158 109.24 -119.02 109.53 1.1156 -IC C2 C1 O1 HO1 1.5368 109.24 62.69 105.39 0.9593 -IC C3 C1 *C2 H2 1.5153 111.80 121.88 109.11 1.1100 -IC C3 C1 *C2 H2' 1.5153 111.80 -123.05 107.36 1.1142 -IC C5 C3 *C4 H4 1.5019 123.84 177.13 119.55 1.1001 -IC C6 C4 *C5 H5 1.5504 112.44 122.17 110.88 1.1114 -IC C6 C4 *C5 H5' 1.5504 112.44 -119.69 109.16 1.1124 -IC C7 C5 *C6 H6 1.5192 109.90 -119.58 108.19 1.1122 -IC C8 C6 *C7 H7 1.5447 118.74 117.73 105.77 1.1205 -IC C9 C7 *C8 H8 1.5418 103.72 117.51 109.61 1.1108 -IC C9 C7 *C8 H8' 1.5418 103.72 -121.25 111.67 1.1078 -IC C10 C8 *C9 H9 1.5530 105.45 118.45 109.64 1.1105 -IC C10 C8 *C9 H9' 1.5530 105.45 -120.18 112.16 1.1085 -IC C18 C9 *C10 H10 1.5413 114.22 119.69 107.07 1.1162 -IC C7 C11 CC11 H111 1.5194 111.12 -178.60 110.01 1.1092 -IC H111 C11 *CC11 H112 1.1092 110.01 118.82 111.63 1.1068 -IC H111 C11 *CC11 H113 1.1092 110.01 -120.26 111.66 1.1075 -IC C13 C11 *C12 H12 1.5414 110.42 122.09 109.96 1.1102 -IC C13 C11 *C12 H12' 1.5414 110.42 -119.49 108.88 1.1120 -IC C14 C12 *C13 H13 1.5626 113.50 121.59 107.14 1.1091 -IC C14 C12 *C13 H13' 1.5626 113.50 -122.38 108.79 1.1098 -IC C13 C6 *C14 H14 1.5626 113.16 113.80 104.59 1.1184 -IC C3 C15 CC15 H151 1.5435 107.81 -172.81 110.68 1.1082 -IC H151 C15 *CC15 H152 1.1082 110.68 118.52 111.71 1.1081 -IC H151 C15 *CC15 H153 1.1082 110.68 -120.68 110.98 1.1094 -IC C17 C15 *C16 H16 1.5383 114.54 122.43 109.27 1.1104 -IC C17 C15 *C16 H16' 1.5383 114.54 -120.70 108.26 1.1134 -IC C16 C1 *C17 H17 1.5383 110.51 121.12 109.37 1.1120 -IC C16 C1 *C17 H17' 1.5383 110.51 -120.62 109.70 1.1111 -IC C9 C10 C18 H181 0.0000 0.00 180.00 0.00 0.0000 -IC C10 H181 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 -IC C10 H181 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 - -RESI CLM1 0.00 ! C11H18O cholesterol analog with only rings 1 and 2 - !and the position 19 methyl -! atoms names after the comments correspond to the -! correct cholesterol nomenclature - -! ring 1 - -GROUP -ATOM C1 CG311 0.14 !c3 -ATOM O1 OG311 -0.65 -ATOM HO1 HGP1 0.42 -ATOM H1 HGA1 0.09 - -ATOM C2 CG321 -0.18 !c4 -ATOM H2 HGA2 0.09 -ATOM H2' HGA2 0.09 - -ATOM C3 CG2D1 0.00 !c5 -ATOM C15 CG301 0.00 !c10: no hydrogen - -ATOM C16 CG321 -0.18 !c1 -ATOM H16 HGA2 0.09 -ATOM H16' HGA2 0.09 - -ATOM C17 CG321 -0.18 !c2 -ATOM H17 HGA2 0.09 -ATOM H17' HGA2 0.09 - -ATOM CC15 CG331 -0.27 !c19, methyl at c10 -ATOM H151 HGA3 0.09 -ATOM H152 HGA3 0.09 -ATOM H153 HGA3 0.09 -! ring 2 -GROUP -ATOM C4 CG2D1 -0.15 !c6 -ATOM H4 HGA4 0.15 - -ATOM C5 CG321 -0.18 !c7 -ATOM H5 HGA2 0.09 -ATOM H5' HGA2 0.09 - -ATOM C6 CG321 -0.18 !c8 -ATOM H6 HGA2 0.09 -ATOM H6' HGA2 0.09 - -ATOM C14 CG321 -0.18 !c9 -ATOM H14 HGA2 0.09 -ATOM H14' HGA2 0.09 - -BOND C1 C2 C2 C3 C3 C15 C15 C16 C16 C17 C17 C1 -BOND C1 O1 O1 HO1 C1 H1 -BOND C2 H2 C2 H2' -BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153 -BOND C16 H16 C16 H16' -BOND C17 H17 C17 H17' -DOUB C3 C4 -BOND C4 C5 C5 C6 C6 C14 C14 C15 -BOND C4 H4 -BOND C5 H5 C5 H5' -BOND C6 H6 C6 H6' -BOND C14 H14 C14 H14' - -IC C1 C2 C3 C15 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C15 C16 0.0000 0.00 0.00 0.00 0.0000 -IC C17 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C17 *C1 O1 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C17 *C1 H1 0.0000 0.00 -120.00 0.00 0.0000 -IC C17 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C2 H2' 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 15.00 0.00 0.0000 -IC C4 C5 C6 C14 0.0000 0.00 -45.00 0.00 0.0000 -IC C14 C3 *C15 CC15 0.0000 0.00 -120.00 0.00 0.0000 -IC C17 C15 *C16 H16 0.0000 0.00 120.00 0.00 0.0000 -IC C17 C15 *C16 H16' 0.0000 0.00 -120.00 0.00 0.0000 -IC C16 C1 *C17 H17 0.0000 0.00 120.00 0.00 0.0000 -IC C16 C1 *C17 H17' 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C15 CC15 H151 0.0000 0.00 180.00 0.00 0.0000 -IC H151 C15 *CC15 H152 0.0000 0.00 120.00 0.00 0.0000 -IC H151 C15 *CC15 H153 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 120.00 0.00 0.0000 -IC C6 C4 *C5 H5' 0.0000 0.00 -120.00 0.00 0.0000 -IC C14 C5 *C6 H6 0.0000 0.00 120.00 0.00 0.0000 -IC C14 C5 *C6 H6' 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C15 *C14 H14 0.0000 0.00 120.00 0.00 0.0000 -IC C6 C15 *C14 H14' 0.0000 0.00 -120.00 0.00 0.0000 - -!toppar_all27_lipid_model.str -RESI MAS 0.00 ! C3H6O2 methylacetate -GROUP -ATOM C1 CG331 -0.31 ! H22 -ATOM C CG2O2 0.90 ! | -ATOM OM OG302 -0.49 ! H21-C2-H23 -ATOM C2 CG331 -0.01 ! \ -ATOM O OG2D1 -0.63 ! OM -ATOM H11 HGA3 0.09 ! / -ATOM H12 HGA3 0.09 ! O=C -ATOM H13 HGA3 0.09 ! | -ATOM H21 HGA3 0.09 ! H11-C1-H13 -ATOM H22 HGA3 0.09 ! | -ATOM H23 HGA3 0.09 ! H12 - -BOND C1 C C OM OM C2 -DOUBLE C O -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -IMPR C C1 O OM -! internal coordinates from experiment for heavy atoms -IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437 -IC O C OM C2 1.200 125.9 0.0 114.8 1.437 -IC H11 C1 C OM 1.1 108.9 180.0 109.0 1.334 -IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334 -IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334 -IC H21 C2 OM C 1.0788 109.94 180.0 114.8 1.334 -IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334 -IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334 - -RESI ETAC 0.00 ! C4H8O2 Ethylacetate -! ! H213 -GROUP ! | -ATOM C1 CG331 -0.31 ! H211-C21-H212 -ATOM C CG2O2 0.90 ! / -ATOM OM OG302 -0.49 ! H22-C2-H23 -ATOM C2 CG321 0.08 ! \ -ATOM O OG2D1 -0.63 ! OM -ATOM H11 HGA3 0.09 ! / -ATOM H12 HGA3 0.09 ! O=C -ATOM H13 HGA3 0.09 ! \ -ATOM H22 HGA2 0.09 ! H11-C1-H13 -ATOM H23 HGA2 0.09 ! | -GROUP ! H12 -ATOM C21 CG331 -0.27 -ATOM H211 HGA3 0.09 -ATOM H212 HGA3 0.09 -ATOM H213 HGA3 0.09 -BOND C1 C C OM OM C2 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 C21 C2 H22 C2 H23 -BOND C21 H211 C21 H212 C21 H213 -DOUBLE C O -IMPR C C1 O OM -! internal coordinates from experiment for heavy atoms -IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437 -IC O C OM C2 1.200 125.9 0.0 114.8 1.437 -IC H11 C1 C OM 1.1 108.9 180.0 109.0 1.334 -IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334 -IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334 -IC C21 C2 OM C 1.520 109.94 180.0 114.8 1.334 -IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334 -IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334 -IC H211 C21 C2 OM 1.1 108.90 180.0 116.7 1.437 -IC H212 C21 C2 OM 1.1 108.90 60.0 116.7 1.437 -IC H213 C21 C2 OM 1.1 108.90 -60.0 116.7 1.437 - -RESI MPRO 0.00 ! C4H8O2 Methylpropionate -GROUP -ATOM C1 CG321 -0.22 ! H22 -ATOM C CG2O2 0.90 ! | -ATOM OM OG302 -0.49 ! H21-C2-H23 -ATOM C2 CG331 -0.01 ! \ -ATOM O OG2D1 -0.63 ! OM -ATOM H12 HGA2 0.09 ! / -ATOM H13 HGA2 0.09 ! O=C -ATOM H21 HGA3 0.09 ! \ -ATOM H22 HGA3 0.09 ! H12-C1-H13 -ATOM H23 HGA3 0.09 ! / -GROUP ! H112-C11-H111 -ATOM C11 CG331 -0.27 ! | -ATOM H111 HGA3 0.09 ! H113 -ATOM H112 HGA3 0.09 -ATOM H113 HGA3 0.09 -BOND C1 C C OM C O OM C2 -BOND C1 C11 C1 H12 C1 H13 -BOND C11 H111 C11 H112 C11 H113 -BOND C2 H21 C2 H22 C2 H23 -IMPR C C1 O OM -! internal coordinates from experiment for heavy atoms -IC C1 C OM C2 1.520 109.0 180.0 114.8 1.437 -IC O C OM C2 1.200 125.9 0.0 114.8 1.437 -IC C11 C1 C OM 1.520 108.9 180.0 109.0 1.334 -IC H12 C1 C OM 1.1 109.75 60.4 109.0 1.334 -IC H13 C1 C OM 1.1 109.75 -60.4 109.0 1.334 -IC H21 C2 OM C 1.0788 109.94 180.0 114.8 1.334 -IC H22 C2 OM C 1.0802 110.50 60.5 114.8 1.334 -IC H23 C2 OM C 1.0802 110.50 -60.5 114.8 1.334 -IC H111 C11 C1 C 1.1 109.75 180.0 109.0 1.520 -IC H112 C11 C1 C 1.1 109.75 60.4 109.0 1.520 -IC H113 C11 C1 C 1.1 109.75 -60.4 109.0 1.520 - -RESI MSO4 -1.00 ! CH3O4S Methylsulfate -GROUP -ATOM S SG3O1 1.33 ! OS2(-1) -ATOM OS1 OG303 -0.28 ! | -ATOM OS2 OG2P1 -0.65 ! (-1) OS2--S(+2)--OS4 (-1) -ATOM OS3 OG2P1 -0.65 ! | -ATOM OS4 OG2P1 -0.65 ! OS1 -ATOM C1 CG331 -0.37 ! \ -ATOM H11 HGA3 0.09 ! H11-C1-H13 -ATOM H12 HGA3 0.09 ! | -ATOM H13 HGA3 0.09 ! H12 - -BOND S OS1 S OS2 S OS3 S OS4 OS1 C1 -BOND C1 H11 C1 H12 C1 H13 -ACCE OS1 -ACCE OS2 -ACCE OS3 -ACCE OS4 - -IC OS4 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OS2 S OS2 OS3 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC OS3 S OS1 OS4 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OS1 S OS3 OS2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C1 OS1 S OS2 0.0000 0.0000 60.0000 0.0000 0.0000 -IC S OS1 C1 OS3 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OS1 S OS4 OS2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OS1 S OS2 OS3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OS1 S OS3 OS2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC OS4 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OS4 S OS3 OS1 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OS3 S OS2 OS1 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OS4 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OS2 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000 -IC OS3 S OS1 C1 0.0000 0.0000 60.0000 0.0000 0.0000 - -RESI HEXA 0.00 ! C6H14 hexane -GROUP -ATOM H11 HGA3 0.09 ! H2 -ATOM H12 HGA3 0.09 ! | -ATOM H13 HGA3 0.09 ! H1-C1-H3 -ATOM C1 CG331 -0.27 ! | -GROUP ! | -ATOM H21 HGA2 0.09 ! H4-C2-H5 -ATOM H22 HGA2 0.09 ! | -ATOM C2 CG321 -0.18 ! | -GROUP ! | -ATOM H31 HGA2 0.09 ! H6-C3-H7 -ATOM H32 HGA2 0.09 ! | -ATOM C3 CG321 -0.18 ! | -GROUP ! | -ATOM H41 HGA2 0.09 ! H8-C4-H10 -ATOM H42 HGA2 0.09 ! | -ATOM C4 CG321 -0.18 ! | -GROUP ! | -ATOM H51 HGA2 0.09 ! H51-C5-H152 -ATOM H52 HGA2 0.09 ! | -ATOM C5 CG321 -0.18 ! | -GROUP ! | -ATOM H61 HGA3 0.09 ! H61-C4-H62 -ATOM H62 HGA3 0.09 ! | -ATOM H63 HGA3 0.09 ! H63 -ATOM C6 CG331 -0.27 -BOND H11 C1 H12 C1 H13 C1 C1 C2 -BOND H21 C2 H22 C2 C2 C3 -BOND H31 C3 H32 C3 C3 C4 -BOND H41 C4 H42 C4 C4 C5 -BOND H51 C5 H52 C5 C5 C6 -BOND H61 C6 H62 C6 C6 H63 -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 -IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00 -IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 -IC H11 C2 *C1 H12 0.00 0.00 120.0 0.00 0.00 -IC H11 C2 *C1 H13 0.00 0.00 240.0 0.00 0.00 -IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 -IC C1 C3 *C2 H22 0.00 0.00 240.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 -IC C2 C4 *C3 H32 0.00 0.00 240.0 0.00 0.00 -IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 -IC C3 C5 *C4 H42 0.00 0.00 240.0 0.00 0.00 -IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00 -IC C4 C6 *C5 H52 0.00 0.00 240.0 0.00 0.00 -IC C4 C5 C6 H61 0.00 0.00 180.0 0.00 0.00 -IC H61 C5 *C6 H62 0.00 0.00 120.0 0.00 0.00 -IC H61 C5 *C6 H63 0.00 0.00 240.0 0.00 0.00 - -RESI ETHE 0.00 ! C2H4 ethylene, yin/adm jr. -GROUP -ATOM C1 CG2D2 -0.42 -ATOM H11 HGA5 0.21 ! H11 H21 -ATOM H12 HGA5 0.21 ! \ / -GROUP ! C1=C2 -ATOM C2 CG2D2 -0.42 ! / \ -ATOM H21 HGA5 0.21 ! H12 H22 -ATOM H22 HGA5 0.21 -BOND C1 H11 C1 H12 -DOUBLE C1 C2 -BOND C2 H21 C2 H22 -IC H11 C1 C2 H21 1.1036 121.37 180.00 121.37 1.1036 -IC H12 C2 *C1 H11 1.1036 121.37 180.00 121.37 1.1036 -IC H22 C1 *C2 H21 1.1036 121.37 180.00 121.37 1.1036 -IC C1 C2 H21 H22 1.3370 121.37 -180.00 31.37 1.8845 -PATC FIRS NONE LAST NONE - -RESI PRPE 0.00 ! C3H6 propene, yin/adm jr. -GROUP -ATOM C1 CG2D2 -0.42 -ATOM H11 HGA5 0.21 ! H11 H21 -ATOM H12 HGA5 0.21 ! \ / -GROUP ! C1=C2 H31 -ATOM C2 CG2D1 -0.15 ! / \ / -ATOM H21 HGA4 0.15 ! H12 C3 -GROUP ! / \ -ATOM C3 CG331 -0.27 ! H33 H32 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 -BOND C1 H11 C1 H12 -DOUBLE C1 C2 -BOND C2 H21 -BOND C2 C3 -BOND C3 H31 C3 H32 C3 H33 -IC H11 C1 C2 H21 0.00 0.00 180.0 0.0 0.0 -IC H12 C2 *C1 H11 0.00 0.00 180.0 0.0 0.0 -IC C3 C1 *C2 H21 0.00 0.00 180.0 0.0 0.0 -IC H31 C3 C2 C1 0.00 0.00 0.0 0.0 0.0 -IC H32 C3 C2 C1 0.00 0.00 120.0 0.0 0.0 -IC H33 C3 C2 C1 0.00 0.00 -120.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI BTE1 0.00 ! C4H8 1-Butene, yin/adm jr. -GROUP -ATOM C1 CG2D2 -0.42 -ATOM H11 HGA5 0.21 ! H11 H21 H41 -ATOM H12 HGA5 0.21 ! \ / | -GROUP ! C1=C2 C4-H42 -ATOM C2 CG2D1 -0.15 ! / \ / \ -ATOM H21 HGA4 0.15 ! H12 C3 H43 -GROUP ! / \ -ATOM C3 CG321 -0.18 ! H31 H32 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 -BOND C1 H11 C1 H12 -DOUBLE C1 C2 -BOND C2 H21 -BOND C2 C3 -BOND C3 H31 C3 H32 -BOND C3 C4 -BOND C4 H41 C4 H42 C4 H43 -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC H11 C1 C2 C3 0.00 0.00 180.0 0.00 0.00 -IC H12 C1 C2 C3 0.00 0.00 0.0 0.00 0.00 -IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00 -IC H31 C2 *C3 C4 0.00 0.00 120.0 0.00 0.00 -IC H32 C2 *C3 C4 0.00 0.00 -120.0 0.00 0.00 -IC H41 C4 C3 C2 0.00 0.00 180.0 0.00 0.00 -IC H42 C4 C3 C2 0.00 0.00 60.0 0.00 0.00 -IC H43 C4 C3 C2 0.00 0.00 -60.0 0.00 0.00 -PATC FIRS NONE LAST NONE - -RESI BTE2 0.00 ! C4H8 2-Butene, yin/adm jr. -GROUP -ATOM C1 CG331 -0.27 ! H12 H13 -ATOM H11 HGA3 0.09 ! \ | -ATOM H12 HGA3 0.09 ! H13-C1 H31 -ATOM H13 HGA3 0.09 ! \ / -GROUP ! C2=C3 -ATOM C2 CG2D1 -0.15 ! / \ -ATOM H21 HGA4 0.15 ! H21 C4-H41 -GROUP ! | \ -ATOM C3 CG2D1 -0.15 ! H43 H42 -ATOM H31 HGA4 0.15 -GROUP -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 -BOND C1 H11 C1 H12 C1 H13 -BOND C1 C2 -BOND C2 H21 -DOUBLE C2 C3 -BOND C3 H31 -BOND C3 C4 -BOND C4 H41 C4 H42 C4 H43 -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC H11 C1 C2 C3 0.00 0.00 0.0 0.00 0.00 -IC H12 C1 C2 C3 0.00 0.00 120.0 0.00 0.00 -IC H13 C1 C2 C3 0.00 0.00 -120.0 0.00 0.00 -IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00 -IC H31 C4 *C3 C2 0.00 0.00 180.0 0.00 0.00 -IC H41 C4 C3 C2 0.00 0.00 0.0 0.00 0.00 -IC H42 C4 C3 C2 0.00 0.00 120.0 0.00 0.00 -IC H43 C4 C3 C2 0.00 0.00 -120.0 0.00 0.00 -PATC FIRS NONE LAST NONE - -RESI DIPE 0.00 ! C5H8 1,4-dipentene, adm jr. -GROUP -ATOM C1 CG2D2 -0.42 -ATOM H11 HGA5 0.21 ! H11 H21 H41 H51 -ATOM H12 HGA5 0.21 ! \ / | / -GROUP ! C1=C2 C4=C5 -ATOM C2 CG2D1 -0.15 ! / \ / \ -ATOM H21 HGA4 0.15 ! H12 C3 H52 -GROUP ! / \ -ATOM C3 CG321 -0.18 ! H31 H32 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG2D1 -0.15 -ATOM H41 HGA4 0.15 -GROUP -ATOM C5 CG2D2 -0.42 -ATOM H51 HGA5 0.21 -ATOM H52 HGA5 0.21 -BOND C1 H11 C1 H12 -DOUBLE C1 C2 -BOND C2 H21 -BOND C2 C3 -BOND C3 H31 C3 H32 -BOND C3 C4 -BOND C4 H41 -DOUBLE C4 C5 -BOND C5 H51 C5 H52 -IC H11 C1 C2 H21 0.0000 0.00 0.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC H51 C4 *C5 H52 0.0000 0.00 180.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI DIHE 0.00 ! C7H12 2,5-diheptene, adm jr. - -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -GROUP -ATOM C2 CG2D1 -0.15 ! H21 H31 H51 H61 -ATOM H21 HGA4 0.15 ! \ / | / -GROUP ! C2=C3 C5=C6 -ATOM C3 CG2D1 -0.15 ! / \ / \ -ATOM H31 HGA4 0.15 ! H11-C1 C4 C7-H71 -GROUP ! / \ / \ / \ -ATOM C4 CG321 -0.18 ! H12 H13 H41 H42 H73 H72 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG2D1 -0.15 -ATOM H51 HGA4 0.15 -GROUP -ATOM C6 CG2D1 -0.15 -ATOM H61 HGA4 0.15 -GROUP -ATOM C7 CG331 -0.27 -ATOM H71 HGA3 0.09 -ATOM H72 HGA3 0.09 -ATOM H73 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 -BOND C1 C2 C2 H21 -DOUBLE C2 C3 -BOND C3 H31 -BOND C3 C4 C4 H41 C4 H42 -BOND C4 C5 C5 H51 -DOUBLE C5 C6 -BOND C6 H61 -BOND C6 C7 C7 H71 C7 H72 C7 H73 -IC H11 C1 C2 H21 0.0000 0.00 0.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C5 *C6 H61 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C6 C7 H71 0.0000 0.00 180.00 0.00 0.0000 -IC H71 C6 *C7 H72 0.0000 0.00 120.00 0.00 0.0000 -IC H71 C6 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI HXE2 0.00 ! C6H12 2-hexene, yin/adm jr. -GROUP -ATOM C1 CG331 -0.27 ! H12 H13 -ATOM H11 HGA3 0.09 ! \ | -ATOM H12 HGA3 0.09 ! H13-C1 H31 H51 H52 -ATOM H13 HGA3 0.09 ! \ / \ / -GROUP ! C2=C3 C5 H61 -ATOM C2 CG2D1 -0.15 ! / \ / \ / -ATOM H21 HGA4 0.15 ! H21 C4 C6-H62 -GROUP ! / \ \ -ATOM C3 CG2D1 -0.15 ! H41 H42 H63 -ATOM H31 HGA4 0.15 -GROUP -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG321 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -GROUP -ATOM C6 CG331 -0.27 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 -BOND C1 C2 -BOND C2 H21 -DOUBLE C2 C3 -BOND C3 H31 -BOND C3 C4 -BOND C4 H41 C4 H42 -BOND C4 C5 C5 H51 C5 H52 -BOND C5 C6 C6 H61 C6 H62 C6 H63 -! all trans -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC H11 C1 C2 C3 0.00 0.00 0.0 0.00 0.00 -IC H12 C1 C2 C3 0.00 0.00 120.0 0.00 0.00 -IC H13 C1 C2 C3 0.00 0.00 -120.0 0.00 0.00 -IC H21 C1 *C2 C3 0.00 0.00 180.0 0.00 0.00 -IC H31 C4 *C3 C2 0.00 0.00 180.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 -IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 -IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00 -IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00 -IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00 -IC C4 C6 *C5 H52 0.00 0.00 -120.0 0.00 0.00 -IC H61 C6 C5 C4 0.00 0.00 180.0 0.00 0.00 -IC H62 C6 C5 C4 0.00 0.00 60.0 0.00 0.00 -IC H63 C6 C5 C4 0.00 0.00 300.0 0.00 0.00 -PATC FIRS NONE LAST NONE - -RESI NC4 1.00 ! C4H12N tetramethylammonium -GROUP -ATOM N NG3P0 -0.60 ! H32 -ATOM C1 CG334 -0.35 ! | -ATOM C2 CG334 -0.35 ! H31-C3-H33 -ATOM C3 CG334 -0.35 ! H23 | H41 -ATOM C4 CG334 -0.35 ! | | | -ATOM H11 HGP5 0.25 ! H22-C2------N------C4-H42 (+) -ATOM H12 HGP5 0.25 ! | | | -ATOM H13 HGP5 0.25 ! H21 | H43 -ATOM H21 HGP5 0.25 ! H11-C1-H13 -ATOM H22 HGP5 0.25 ! | -ATOM H23 HGP5 0.25 ! H12 -ATOM H31 HGP5 0.25 -ATOM H32 HGP5 0.25 -ATOM H33 HGP5 0.25 -ATOM H41 HGP5 0.25 -ATOM H42 HGP5 0.25 -ATOM H43 HGP5 0.25 -BOND N C1 N C2 N C3 N C4 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 H43 -IC C2 N C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C2 C1 *N C3 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C2 C1 *N C4 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C3 N C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C4 N C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C1 N C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI NC5 1.00 ! C5H14N tetramethylammonium ethyl analog -GROUP -ATOM N NG3P0 -0.60 -ATOM C1 CG324 -0.10 ! | -ATOM C2 CG334 -0.35 ! -C3- -ATOM C3 CG334 -0.35 ! | -ATOM C4 CG334 -0.35 ! | | | -ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) -ATOM H12 HGP5 0.25 ! | | | -ATOM H21 HGP5 0.25 ! | -ATOM H22 HGP5 0.25 ! -C1- -ATOM H23 HGP5 0.25 ! | -ATOM H31 HGP5 0.25 ! | -ATOM H32 HGP5 0.25 ! -C5- -ATOM H33 HGP5 0.25 ! | -ATOM H41 HGP5 0.25 -ATOM H42 HGP5 0.25 -ATOM H43 HGP5 0.25 -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 -BOND N C1 N C2 N C3 N C4 -BOND C1 H11 C1 H12 C1 C5 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 H43 -BOND C5 H51 C5 H52 C5 H53 -! ab-initio HF/6-31G* structure -IC C4 N C1 C5 1.4967 107.80 180.00 115.98 1.5217 -IC C5 C1 N C2 1.5217 115.98 -61.05 111.12 1.4950 -IC C5 C1 N C3 1.5217 115.98 61.05 111.12 1.4950 -IC C4 N C1 H11 1.4967 107.80 57.27 105.76 1.0809 -IC C4 N C1 H12 1.4967 107.80 -57.27 105.76 1.0809 -IC C1 N C2 H21 1.5176 111.12 -174.50 108.75 1.0795 -IC C1 N C2 H22 1.5176 111.12 65.81 109.69 1.0773 -IC C1 N C2 H23 1.5176 111.12 -54.79 109.07 1.0797 -IC C1 N C3 H31 1.5176 111.12 174.50 108.75 1.0795 -IC C1 N C3 H32 1.5176 111.12 -65.81 109.69 1.0773 -IC C1 N C3 H33 1.5176 111.12 54.79 109.07 1.0797 -IC C1 N C4 H41 1.5176 107.80 180.00 109.11 1.0793 -IC C1 N C4 H42 1.5176 107.80 60.03 109.12 1.0793 -IC C1 N C4 H43 1.5176 107.80 -60.03 109.12 1.0793 -IC N C1 C5 H51 1.5176 115.98 180.00 107.05 1.0836 -IC N C1 C5 H52 1.5176 115.98 62.29 112.91 1.0820 -IC N C1 C5 H53 1.5176 115.98 -62.29 112.91 1.0820 - -RESI CHOL 1.00 ! C5H14NO choline -GROUP -ATOM N NG3P0 -0.60 -ATOM C1 CG324 -0.10 ! | -ATOM C2 CG334 -0.35 ! -C3- -ATOM C3 CG334 -0.35 ! | -ATOM C4 CG334 -0.35 ! | | | -ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) -ATOM H12 HGP5 0.25 ! | | | -ATOM H21 HGP5 0.25 ! | -ATOM H22 HGP5 0.25 ! -C1- -ATOM H23 HGP5 0.25 ! | -ATOM H31 HGP5 0.25 ! | -ATOM H32 HGP5 0.25 ! | -ATOM H33 HGP5 0.25 ! | -ATOM H41 HGP5 0.25 ! | -ATOM H42 HGP5 0.25 ! | -ATOM H43 HGP5 0.25 ! | -GROUP ! | -ATOM C5 CG321 0.05 ! | -ATOM H51 HGA2 0.09 ! -C5- -ATOM H52 HGA2 0.09 ! | -ATOM OH1 OG311 -0.65 ! OH1---HO1 -ATOM HO1 HGP1 0.42 -BOND N C1 N C2 N C3 N C4 -BOND C1 H11 C1 H12 C1 C5 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 H43 -BOND C5 H51 C5 H52 -BOND C5 OH1 OH1 HO1 -! ab-initio HF/6-31G* geometry of gauche conformer -IC C4 N C1 C5 1.4964 107.76 161.60 116.58 1.5208 -IC C5 C1 N C2 1.5208 116.58 -80.13 111.04 1.5031 -IC C5 C1 N C3 1.5208 116.58 42.05 111.71 1.4945 -IC N C1 C5 OH1 1.5158 116.58 56.02 109.57 1.3947 -IC C1 C5 OH1 HO1 1.5208 109.57 169.05 110.84 0.9491 -IC C2 N C1 H11 1.5031 111.04 158.76 106.72 1.0813 -IC C3 N C1 H12 1.4945 111.71 165.25 106.14 1.0802 -IC C1 N C2 H21 1.5158 111.04 -179.38 108.21 1.0796 -IC C3 N C2 H22 1.4945 109.20 -63.85 109.22 1.0746 -IC C4 N C2 H23 1.4964 108.15 57.69 108.56 1.0794 -IC C1 N C3 H31 1.5158 111.71 173.42 108.53 1.0794 -IC C2 N C3 H32 1.5031 109.20 177.22 109.23 1.0800 -IC C4 N C3 H33 1.4964 108.88 174.14 109.12 1.0773 -IC C1 N C4 H41 1.5158 107.76 175.04 109.01 1.0793 -IC C2 N C4 H42 1.5031 108.15 -64.86 109.05 1.0796 -IC C3 N C4 H43 1.4945 108.88 56.40 109.30 1.0794 -IC N C1 C5 H51 1.5158 116.58 176.61 105.66 1.0855 -IC N C1 C5 H52 1.5158 116.58 -67.32 110.89 1.0847 - -RESI ACHO 1.00 ! C7H16NO2 acetylcholine -GROUP -ATOM N NG3P0 -0.60 -ATOM C1 CG324 -0.10 ! | -ATOM C2 CG334 -0.35 ! -C3- -ATOM C3 CG334 -0.35 ! | -ATOM C4 CG334 -0.35 ! | | | -ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) -ATOM H12 HGP5 0.25 ! | | | -ATOM H21 HGP5 0.25 ! | -ATOM H22 HGP5 0.25 ! -C1- -ATOM H23 HGP5 0.25 ! | -ATOM H31 HGP5 0.25 ! | -ATOM H32 HGP5 0.25 ! | -ATOM H33 HGP5 0.25 ! | -ATOM H41 HGP5 0.25 ! | -ATOM H42 HGP5 0.25 ! | -ATOM H43 HGP5 0.25 ! | -GROUP ! | -ATOM C5 CG321 0.08 ! -C5- -ATOM OM OG302 -0.49 ! | -ATOM C CG2O2 0.90 ! OM -ATOM C7 CG331 -0.31 ! / -ATOM O OG2D1 -0.63 ! O==C -ATOM H51 HGA2 0.09 ! | -ATOM H52 HGA2 0.09 ! --C7-- -ATOM H71 HGA3 0.09 ! | -ATOM H72 HGA3 0.09 -ATOM H73 HGA3 0.09 -BOND N C1 N C2 N C3 N C4 -BOND C1 H11 C1 H12 C1 C5 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 H43 -BOND C5 H51 C5 H52 -BOND C7 C C OM OM C5 -DOUBLE C O -BOND C7 H71 C7 H72 C7 H73 -IMPR C C7 O OM -IC C4 N C1 C5 0.0000 000.00 161.60 000.00 0.0000 -IC C5 C1 N C2 0.0000 000.00 -80.13 000.00 0.0000 -IC C5 C1 N C3 0.0000 000.00 42.05 000.00 0.0000 -IC C2 N C1 H11 0.0000 000.00 158.76 000.00 0.0000 -IC C3 N C1 H12 0.0000 000.00 165.25 000.00 0.0000 -IC C1 N C2 H21 0.0000 000.00 -179.38 000.00 0.0000 -IC C3 N C2 H22 0.0000 000.00 -63.85 000.00 0.0000 -IC C4 N C2 H23 0.0000 000.00 57.69 000.00 0.0000 -IC C1 N C3 H31 0.0000 000.00 173.42 000.00 0.0000 -IC C2 N C3 H32 0.0000 000.00 177.22 000.00 0.0000 -IC C4 N C3 H33 0.0000 000.00 174.14 000.00 0.0000 -IC C1 N C4 H41 0.0000 000.00 175.04 000.00 0.0000 -IC C2 N C4 H42 0.0000 000.00 -64.86 000.00 0.0000 -IC C3 N C4 H43 0.0000 000.00 56.40 000.00 0.0000 -IC N C1 C5 H51 0.0000 000.00 180.00 000.00 0.0000 -IC N C1 C5 H52 0.0000 000.00 -60.0 000.00 0.0000 -IC N C1 C5 OM 0.0000 000.00 72.0 000.00 0.0000 -IC C1 C5 OM C 0.0000 000.00 166.9 000.00 0.0000 -IC C7 C OM C5 0.0000 000.00 20.0 000.00 0.0000 -IC O C OM C5 0.0000 000.00 -160.0 000.00 0.0000 -IC H71 C7 C OM 0.0000 000.00 180.0 000.00 0.0000 -IC H72 C7 C OM 0.0000 000.00 60.4 000.00 0.0000 -IC H73 C7 C OM 0.0000 000.00 -60.4 000.00 0.0000 - -RESI PC 0.00 ! C6H16NO4P phosphatidylcholine -GROUP -ATOM N NG3P0 -0.60 -ATOM C1 CG324 -0.10 ! | -ATOM C2 CG334 -0.35 ! -C3- -ATOM C3 CG334 -0.35 ! | -ATOM C4 CG334 -0.35 ! | | | -ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) -ATOM H12 HGP5 0.25 ! | | | -ATOM H21 HGP5 0.25 ! | -ATOM H22 HGP5 0.25 ! -C1- -ATOM H23 HGP5 0.25 ! | -ATOM H31 HGP5 0.25 ! | -ATOM H32 HGP5 0.25 ! | -ATOM H33 HGP5 0.25 ! | -ATOM H41 HGP5 0.25 ! | -ATOM H42 HGP5 0.25 ! | -ATOM H43 HGP5 0.25 ! | -GROUP ! | -ATOM C5 CG321 -0.08 ! | -ATOM H51 HGA2 0.09 ! H52---C5---H51 -ATOM H52 HGA2 0.09 ! | -GROUP ! | -ATOM P1 PG1 1.50 ! (-) O3 O1 -ATOM O3 OG2P1 -0.78 ! \ / -ATOM O4 OG2P1 -0.78 ! P1 (+) -ATOM O1 OG303 -0.57 ! / \ -ATOM O2 OG303 -0.57 ! (-) O4 O2 -GROUP ! | -ATOM C6 CG331 -0.17 ! | -ATOM H61 HGA3 0.09 ! H63-C6-H62 -ATOM H62 HGA3 0.09 ! | -ATOM H63 HGA3 0.09 ! H61 - -BOND N C1 N C2 N C3 N C4 -BOND C1 H11 C1 H12 C1 C5 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 H43 -BOND C5 H51 C5 H52 -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C5 O2 C6 -BOND C6 H61 C6 H62 C6 H63 - -IC C4 N C1 C5 0.0000 000.00 112.00 000.00 0.0000 -IC C5 C1 N C2 0.0000 000.00 -121.00 000.00 0.0000 -IC C5 C1 N C3 0.0000 000.00 0.00 000.00 0.0000 -IC C2 N C1 H11 0.0000 000.00 120.00 000.00 0.0000 -IC C3 N C1 H12 0.0000 000.00 120.00 000.00 0.0000 -IC C1 N C2 H21 0.0000 000.00 180.00 000.00 0.0000 -IC C3 N C2 H22 0.0000 000.00 -60.00 000.00 0.0000 -IC C4 N C2 H23 0.0000 000.00 60.00 000.00 0.0000 -IC C1 N C3 H31 0.0000 000.00 180.00 000.00 0.0000 -IC C2 N C3 H32 0.0000 000.00 180.00 000.00 0.0000 -IC C4 N C3 H33 0.0000 000.00 180.00 000.00 0.0000 -IC C1 N C4 H41 0.0000 000.00 180.00 000.00 0.0000 -IC C2 N C4 H42 0.0000 000.00 -60.00 000.00 0.0000 -IC C3 N C4 H43 0.0000 000.00 60.00 000.00 0.0000 -IC N C1 C5 H51 0.0000 000.00 -150.00 000.00 0.0000 -IC N C1 C5 H52 0.0000 000.00 100.00 000.00 0.0000 -IC N C1 C5 O1 0.0000 000.00 -30.00 000.00 0.0000 -IC C1 C5 O1 P1 0.0000 000.00 130.00 000.00 0.0000 -IC C5 O1 P1 O2 0.0000 000.00 -160.0 000.00 0.0000 -IC O3 P1 O1 C5 0.0000 000.00 80.00 000.00 0.0000 -IC O4 P1 O1 C5 0.0000 000.00 -60.00 000.00 0.0000 -IC O1 P1 O2 C6 0.0000 000.00 180.00 000.00 0.0000 -IC H61 C6 O2 P1 0.0000 000.00 0.00 000.00 0.0000 -IC H62 C6 O2 P1 0.0000 000.00 120.00 000.00 0.0000 -IC H63 C6 O2 P1 0.0000 000.00 -120.00 000.00 0.0000 - -RESI GPC 0.00 ! C8H20NO6P glycerolphosphorylcholine -GROUP -ATOM N NG3P0 -0.60 -ATOM C1 CG324 -0.10 ! | -ATOM C2 CG334 -0.35 ! -C3- -ATOM C3 CG334 -0.35 ! | -ATOM C4 CG334 -0.35 ! | | | -ATOM H11 HGP5 0.25 ! -C2---N---C4- (+) -ATOM H12 HGP5 0.25 ! | | | -ATOM H21 HGP5 0.25 ! | -ATOM H22 HGP5 0.25 ! -C1- -ATOM H23 HGP5 0.25 ! | -ATOM H31 HGP5 0.25 ! | -ATOM H32 HGP5 0.25 ! | -ATOM H33 HGP5 0.25 ! | -ATOM H41 HGP5 0.25 ! | -ATOM H42 HGP5 0.25 ! | -ATOM H43 HGP5 0.25 ! | -GROUP ! | -ATOM C5 CG321 -0.08 ! | -ATOM H51 HGA2 0.09 ! H51---C5---H52 -ATOM H52 HGA2 0.09 ! | -ATOM P PG1 1.50 ! (-) O3 O1 -ATOM O3 OG2P1 -0.78 ! \ / -ATOM O4 OG2P1 -0.78 ! P (+) -ATOM O1 OG303 -0.57 ! / \ -ATOM O2 OG303 -0.57 ! (-) O4 O2 -ATOM CG1 CG321 -0.08 ! | -ATOM HG11 HGA2 0.09 ! HG11-CG1-HG12 -ATOM HG12 HGA2 0.09 ! | -GROUP ! | -ATOM CG2 CG311 0.14 ! | -ATOM HG21 HGA1 0.09 ! HG21-CG2-OG2-HO2 -ATOM OG2 OG311 -0.65 ! | -ATOM HO2 HGP1 0.42 ! | -GROUP ! | -ATOM CG3 CG321 0.05 ! | -ATOM HG31 HGA2 0.09 ! HG31-CG3-OG3-HO3 -ATOM HG32 HGA2 0.09 ! | -ATOM OG3 OG311 -0.65 ! HG32 -ATOM HO3 HGP1 0.42 -BOND CG1 O2 CG1 HG11 CG1 HG12 -BOND CG2 CG1 CG2 HG21 CG2 OG2 OG2 HO2 -BOND CG3 CG2 CG3 HG31 CG3 HG32 CG3 OG3 OG3 HO3 -BOND N C1 N C2 N C3 N C4 -BOND C1 H11 C1 H12 C1 C5 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 H43 -BOND C5 H51 C5 H52 -BOND P O1 P O2 P O3 P O4 O1 C5 - -! internal coordinates for analysis -! see H.Hauser,I.Pascher,R.H.Pearson,S.Sundell, BBA 650, 21-51 (1981) -! glycerol backbone -IC O2 CG1 CG2 CG3 0. 0. 0. 0. 0. ! t1 -IC O2 CG1 CG2 OG2 0. 0. 0. 0. 0. ! t2 -IC CG1 CG2 CG3 OG3 0. 0. 0. 0. 0. ! t3 -IC OG2 CG2 CG3 OG3 0. 0. 0. 0. 0. ! t3 - -! zwitterionic headgroup -IC P O2 CG1 CG2 0. 0. 0. 0. 0. ! a1 -IC O1 P O2 CG1 0. 0. 0. 0. 0. ! a2 -IC O2 P O1 C5 0. 0. 0. 0. 0. ! a3 -IC C1 C5 O1 P 0. 0. 0. 0. 0. ! a4 -IC N C1 C5 O1 0. 0. 0. 0. 0. ! a5 -IC C2 N C1 C5 0. 0. 0. 0. 0. ! a6 -IC C3 N C1 C5 0. 0. 0. 0. 0. ! a6 -IC C4 N C1 C5 0. 0. 0. 0. 0. ! a6 -IC O1 O2 *P O3 0. 0. 120. 0. 0. -IC O1 O2 *P O4 0. 0. -120. 0. 0. -PATCH FIRST NONE LAST NONE - -RESI TEA 1.00 ! C8H20N tetra ethylammonium (TEA) - ! S. Crouzy, S. Berneche and B. Roux - ! calc F.E. solvation = -51 kcal/mol - ! versus experiment = -49 kcal/mol - - ! | -GROUP ! -C7- -ATOM N NG3P0 -0.60 ! | -ATOM C1 CG324 -0.10 ! | -ATOM C2 CG324 -0.10 ! -C3- -ATOM C3 CG324 -0.10 ! | -ATOM C4 CG324 -0.10 ! | | | | | -ATOM H11 HGP5 0.25 ! -C6--C2---N---C4--C8- (+) -ATOM H12 HGP5 0.25 ! | | | | | -ATOM H21 HGP5 0.25 ! | -ATOM H22 HGP5 0.25 ! -C1- -ATOM H31 HGP5 0.25 ! | -ATOM H32 HGP5 0.25 ! -C5- -ATOM H41 HGP5 0.25 ! | -ATOM H42 HGP5 0.25 - -! in the following methyl groups, the atom type HAL -! has been changed to HGA3 . adm jr. - -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 -GROUP -ATOM C6 CG331 -0.27 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 -GROUP -ATOM C7 CG331 -0.27 -ATOM H71 HGA3 0.09 -ATOM H72 HGA3 0.09 -ATOM H73 HGA3 0.09 -GROUP -ATOM C8 CG331 -0.27 -ATOM H81 HGA3 0.09 -ATOM H82 HGA3 0.09 -ATOM H83 HGA3 0.09 -BOND N C1 N C2 N C3 N C4 -BOND C1 H11 C1 H12 C1 C5 -BOND C2 H21 C2 H22 C2 C6 -BOND C3 H31 C3 H32 C3 C7 -BOND C4 H41 C4 H42 C4 C8 -BOND C5 H51 C5 H52 C5 H53 -BOND C6 H61 C6 H62 C6 H63 -BOND C7 H71 C7 H72 C7 H73 -BOND C8 H81 C8 H82 C8 H83 - -! ab-initio HF/6-31G* structure -IC C4 N C1 C5 1.4967 107.80 180.00 115.98 1.5217 -IC C5 C1 N C2 1.5217 115.98 -61.05 111.12 1.4950 -IC C5 C1 N C3 1.5217 115.98 61.05 111.12 1.4950 -IC C4 N C1 H11 1.4967 107.80 57.27 105.76 1.0809 -IC C4 N C1 H12 1.4967 107.80 -57.27 105.76 1.0809 -IC C1 N C2 H21 1.5176 111.12 -174.50 108.75 1.0795 -IC C1 N C2 H22 1.5176 111.12 65.81 109.69 1.0773 -IC C1 N C3 H31 1.5176 111.12 174.50 108.75 1.0795 -IC C1 N C3 H32 1.5176 111.12 -65.81 109.69 1.0773 -IC C1 N C4 H41 1.5176 107.80 180.00 109.11 1.0793 -IC C1 N C4 H42 1.5176 107.80 60.03 109.12 1.0793 -IC N C1 C5 H51 1.5176 115.98 180.00 107.05 1.0836 -IC N C1 C5 H52 1.5176 115.98 62.29 112.91 1.0820 -IC N C1 C5 H53 1.5176 115.98 -62.29 112.91 1.0820 -IC C3 N C2 C6 1.4967 107.80 180.00 115.98 1.5217 -IC N C1 C6 H61 1.5176 115.98 180.00 107.05 1.0836 -IC N C1 C6 H62 1.5176 115.98 62.29 112.91 1.0820 -IC N C1 C6 H63 1.5176 115.98 -62.29 112.91 1.0820 -IC C2 N C3 C7 1.4967 107.80 180.00 115.98 1.5217 -IC N C1 C7 H71 1.5176 115.98 180.00 107.05 1.0836 -IC N C1 C7 H72 1.5176 115.98 62.29 112.91 1.0820 -IC N C1 C7 H73 1.5176 115.98 -62.29 112.91 1.0820 -IC C1 N C4 C8 1.4967 107.80 180.00 115.98 1.5217 -IC N C1 C8 H81 1.5176 115.98 180.00 107.05 1.0836 -IC N C1 C8 H82 1.5176 115.98 62.29 112.91 1.0820 -IC N C1 C8 H83 1.5176 115.98 -62.29 112.91 1.0820 - -RESI ETAM 1.00 ! C2H8NO ethanolamine -GROUP -ATOM N NG3P3 -0.30 ! HN2 -ATOM HN1 HGP2 0.33 ! | -ATOM HN2 HGP2 0.33 ! (+) HN1---N---HN3 -ATOM HN3 HGP2 0.33 ! | -ATOM C1 CG324 0.13 ! | -ATOM H11 HGA2 0.09 ! H12---C1---H11 -ATOM H12 HGA2 0.09 ! | -GROUP ! | -ATOM C5 CG321 0.05 ! | -ATOM H51 HGA2 0.09 ! H52---C5---H51 -ATOM H52 HGA2 0.09 ! | -ATOM OH1 OG311 -0.65 ! OH1---HO1 -ATOM HO1 HGP1 0.42 -BOND N HN1 N HN2 N HN3 N C1 -BOND C1 H11 C1 H12 C1 C5 -BOND C5 H51 C5 H52 -BOND C5 OH1 OH1 HO1 -! HF/6-31G* OPTIMIZED STRUCTURE: -IC N C1 C5 OH1 1.5084 107.86 48.44 104.92 1.3987 -IC C1 C5 OH1 HO1 1.5191 104.92 173.19 111.99 0.9495 -IC HN1 N C1 C5 1.0145 108.35 -49.03 107.86 1.5191 -IC HN2 N C1 C5 1.0107 112.05 69.23 107.86 1.5191 -IC HN3 N C1 C5 1.0102 112.39 -169.37 107.86 1.5191 -IC N C5 *C1 H11 0.0000 000.00 120.00 000.00 0.0000 -IC N C5 *C1 H12 0.0000 000.00 -120.00 000.00 0.0000 -IC OH1 C1 *C5 H51 0.0000 000.00 120.00 000.00 0.0000 -IC OH1 C1 *C5 H52 0.0000 000.00 -120.00 000.00 0.0000 - -RESI GLYC 0.00 ! C7H12O4 Model compound for glycerol headgroup the - ! aliphatic tail linker region -GROUP -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 -GROUP -ATOM C1 CG321 0.08 ! H12 H21 H31 -ATOM H11 HGA2 0.09 ! | | | -ATOM H12 HGA2 0.09 ! H11--C1--C2--C3--H32 -ATOM O4 OG302 -0.49 ! / | | -ATOM C5 CG2O2 0.90 ! O4 O8 H33 -ATOM O6 OG2D1 -0.63 ! / \ -ATOM C7 CG331 -0.31 ! O6=C5 C9=O10 -ATOM H71 HGA3 0.09 ! / \ -ATOM H72 HGA3 0.09 ! H71-C7-H73 H113-C11-H111 -ATOM H73 HGA3 0.09 ! | | -GROUP ! H72 H112 -ATOM C2 CG311 0.17 -ATOM H21 HGA1 0.09 -ATOM O8 OG302 -0.49 -ATOM C9 CG2O2 0.90 -ATOM O10 OG2D1 -0.63 -ATOM C11 CG331 -0.31 -ATOM H111 HGA3 0.09 -ATOM H112 HGA3 0.09 -ATOM H113 HGA3 0.09 -BOND C1 C2 C2 C3 -BOND C1 O4 O4 C5 C5 C7 C5 O6 -BOND C2 O8 O8 C9 C9 C11 C9 O10 -BOND C1 H11 C1 H12 -BOND C2 H21 -BOND C3 H31 C3 H32 C3 H33 -BOND C7 H71 C7 H72 C7 H73 -BOND C11 H111 C11 H112 C11 H113 -IMPR C5 C7 O6 O4 -IMPR C9 C11 O10 O8 -! internal coordinates -IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 -IC H31 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 O8 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C2 C1 O4 0.0000 0.00 180.00 0.00 0.0000 -IC O4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC O4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C1 O4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O4 C5 O6 0.0000 0.00 0.00 0.00 0.0000 -IC O6 O4 *C5 C7 0.0000 0.00 180.00 0.00 0.0000 -IC O4 C5 C7 H71 0.0000 0.00 180.00 0.00 0.0000 -IC H71 C5 *C7 H72 0.0000 0.00 120.00 0.00 0.0000 -IC H71 C5 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C2 O8 C9 0.0000 0.00 90.00 0.00 0.0000 -IC C2 O8 C9 O10 0.0000 0.00 0.00 0.00 0.0000 -IC O10 O8 *C9 C11 0.0000 0.00 180.00 0.00 0.0000 -IC O8 C9 C11 H111 0.0000 0.00 180.00 0.00 0.0000 -IC H111 C9 *C11 H112 0.0000 0.00 120.00 0.00 0.0000 -IC H111 C9 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000 - -RESI AAPM -1.00 ! C8H14O8P acetyl,acetyl-phosphatidylmethanol -GROUP ! Model compound for glycerol headgroup the -ATOM P1 PG1 1.50 ! aliphatic tail linker region, phosphorylated -ATOM OP3 OG2P1 -0.78 -ATOM OP4 OG2P1 -0.78 ! HP11 -ATOM OP1 OG303 -0.57 ! | -ATOM OP2 OG303 -0.57 ! HP13-CP1-HP12 - ! \ -ATOM CP1 CG331 -0.17 ! (-)OP3 OP1 -ATOM HP11 HGA3 0.09 ! \ / -ATOM HP12 HGA3 0.09 ! P1 (+) -ATOM HP13 HGA3 0.09 ! / \ - ! (-)OP4 OP2 - ! \ -ATOM C3 CG321 -0.08 ! \ Combining DMEP and GLYC lead to omission -ATOM H31 HGA2 0.09 ! \ of the C2 methylene group -ATOM H32 HGA2 0.09 ! \ -GROUP ! | -ATOM C1 CG321 0.08 ! H12 H21 | -ATOM H11 HGA2 0.09 ! | | | -ATOM H12 HGA2 0.09 ! H11--C1--C2--C3--H31 -ATOM O4 OG302 -0.49 ! / | | -ATOM C5 CG2O2 0.90 ! O4 O8 H32 -ATOM O6 OG2D1 -0.63 ! / \ -ATOM C7 CG331 -0.31 ! O6=C5 C9=O10 -ATOM H71 HGA3 0.09 ! / \ -ATOM H72 HGA3 0.09 ! H71-C7-H73 H113-C11-H111 -ATOM H73 HGA3 0.09 ! | | -GROUP ! H72 H112 -ATOM C2 CG311 0.17 -ATOM H21 HGA1 0.09 -ATOM O8 OG302 -0.49 -ATOM C9 CG2O2 0.90 -ATOM O10 OG2D1 -0.63 -ATOM C11 CG331 -0.31 -ATOM H111 HGA3 0.09 -ATOM H112 HGA3 0.09 -ATOM H113 HGA3 0.09 -BOND P1 OP1 P1 OP2 P1 OP3 P1 OP4 OP1 CP1 -BOND CP1 HP11 CP1 HP12 CP1 HP13 OP2 C3 -BOND C1 C2 C2 C3 -BOND C1 O4 O4 C5 C5 C7 C5 O6 -BOND C2 O8 O8 C9 C9 C11 C9 O10 -BOND C1 H11 C1 H12 C2 H21 C3 H31 C3 H32 -BOND C7 H71 C7 H72 C7 H73 -BOND C11 H111 C11 H112 C11 H113 -IMPR C5 C7 O6 O4 -IMPR C9 C11 O10 O8 -! internal coordinates from ic generate, dihedrals corrected -IC CP1 OP1 P1 OP2 0.0000 0.00 60.00 0.00 0.0000 -IC OP1 OP2 *P1 OP3 0.0000 0.00 120.00 0.00 0.0000 -IC OP1 OP2 *P1 OP4 0.0000 0.00 -120.00 0.00 0.0000 -IC OP2 P1 OP1 CP1 0.0000 0.00 60.00 0.00 0.0000 -IC P1 OP1 CP1 HP11 0.0000 0.00 180.00 0.00 0.0000 -IC HP11 OP1 *CP1 HP12 0.0000 0.00 120.00 0.00 0.0000 -IC HP11 OP1 *CP1 HP13 0.0000 0.00 -120.00 0.00 0.0000 -IC OP1 P1 OP2 C3 0.0000 0.00 -120.00 0.00 0.0000 -IC P1 OP2 C3 C2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 OP2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 OP2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC OP2 C3 C2 C1 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 O8 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C2 C1 O4 0.0000 0.00 180.00 0.00 0.0000 -IC O4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC O4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C1 O4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O4 C5 O6 0.0000 0.00 180.00 0.00 0.0000 -IC O6 O4 *C5 C7 0.0000 0.00 180.00 0.00 0.0000 -IC O4 C5 C7 H71 0.0000 0.00 180.00 0.00 0.0000 -IC H71 C5 *C7 H72 0.0000 0.00 120.00 0.00 0.0000 -IC H71 C5 *C7 H73 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C2 O8 C9 0.0000 0.00 60.00 0.00 0.0000 -IC C2 O8 C9 O10 0.0000 0.00 180.00 0.00 0.0000 -IC O10 O8 *C9 C11 0.0000 0.00 180.00 0.00 0.0000 -IC O8 C9 C11 H111 0.0000 0.00 180.00 0.00 0.0000 -IC H111 C9 *C11 H112 0.0000 0.00 120.00 0.00 0.0000 -IC H111 C9 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000 -!Small corrections - -RESI MBUT 0.00 ! C5H10O2 methyl-butyrate -GROUP -ATOM C4 CG331 -0.27 ! H42 -ATOM H41 HGA3 0.09 ! | -ATOM H42 HGA3 0.09 ! H41-C4-H43 -ATOM H43 HGA3 0.09 ! | -GROUP ! | -ATOM C3 CG321 -0.18 ! H31-C3-H32 -ATOM H31 HGA2 0.09 ! | -ATOM H32 HGA2 0.09 ! | -GROUP ! H21-C2-H22 -ATOM C2 CG321 -0.22 ! | -ATOM H21 HGA2 0.09 ! | -ATOM H22 HGA2 0.09 ! C1 HM1 -ATOM C1 CG2O2 0.90 ! // \ / -ATOM O1 OG2D1 -0.63 ! O1 OM-CM-HM2 -ATOM OM OG302 -0.49 ! \ -ATOM CM CG331 -0.01 ! HM3 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 -BOND C1 OM OM CM CM HM1 CM HM2 CM HM3 -BOND C1 C2 C2 H21 C2 H22 -BOND C2 C3 C3 H31 C3 H32 -BOND C3 C4 C4 H41 C4 H42 C4 H43 -DOUBLE C1 O1 -IMPR C1 C2 O1 OM - -IC C1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000 -IC C3 C2 C1 OM 0.0000 0.00 180.00 0.00 0.0000 -IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 -IC H41 C4 C3 C2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C2 C1 OM 0.0000 0.00 180.00 0.00 0.0000 -IC OM C2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C1 OM CM 0.0000 0.00 180.00 0.00 0.0000 -IC C1 OM CM HM1 0.0000 0.00 180.00 0.00 0.0000 -IC HM1 OM *CM HM2 0.0000 0.00 120.00 0.00 0.0000 -IC HM1 OM *CM HM3 0.0000 0.00 -120.00 0.00 0.0000 - -!toppar_all27_na_base_modifications.str - -RESI DFT 0.00 ! C7H6F2 2,4-difluorotoluene -GROUP ! adm jr. w/Daniel Barsky -ATOM C1 CG2R61 -0.24 -ATOM C2 CG2R66 0.28 -ATOM C3 CG2R61 -0.24 ! F4 -ATOM C4 CG2R66 0.22 ! | -ATOM C5 CG2R61 0.10 ! H51 C4 H3 -ATOM C6 CG2R61 -0.28 ! \ / \\ / -ATOM H1 HGR62 0.21 ! H52--C5M-C5 C3 -ATOM F2 FGR1 -0.21 ! / || | -ATOM H3 HGR62 0.19 ! H52 C6 C2 -ATOM F4 FGR1 -0.21 ! / \ // \ -ATOM C5M CG331 -0.24 ! H6 C1 F2 -ATOM H51 HGA3 0.07 ! | -ATOM H52 HGA3 0.07 ! H1 -ATOM H53 HGA3 0.07 -ATOM H6 HGR61 0.21 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C1 H1 C2 F2 C3 H3 C4 F4 C5 C5M C6 H6 -BOND C5M H51 C5M H52 C5M H53 -IC C1 C2 C3 C4 0.00 0.00 0.00 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 0.00 0.00 0.00 -IC C3 C4 C5 C6 0.00 0.00 0.00 0.00 0.00 -IC C4 C5 C6 C1 0.00 0.00 0.00 0.00 0.00 -IC C5 C6 C1 C2 0.00 0.00 0.00 0.00 0.00 -IC C6 C1 C2 C3 0.00 0.00 0.00 0.00 0.00 -IC C3 C2 C1 H1 0.00 0.00 180.00 0.00 0.00 -IC C4 C3 C2 F2 0.00 0.00 180.00 0.00 0.00 -IC C5 C4 C3 H3 0.00 0.00 180.00 0.00 0.00 -IC C6 C5 C4 F4 0.00 0.00 180.00 0.00 0.00 -IC C3 C4 C5 C5M 0.00 0.00 180.00 0.00 0.00 -IC C4 C5 C6 H6 0.00 0.00 180.00 0.00 0.00 -IC C4 C5 C5M H51 0.00 0.00 180.00 0.00 0.00 -IC H51 C5 *C5M H52 0.00 0.00 60.00 0.00 0.00 -IC H51 C5 *C5M H53 0.00 0.00 240.00 0.00 0.00 - -RESI DFB 0.00 ! C6H4F2 1,3-difluorobenzene aka m-difluorobenzene - ! adm jr. w/Daniel Barsky -GROUP ! atom numbering based in difluorotoluene -ATOM C1 CG2R61 -0.26 -ATOM H1 HGR62 0.23 ! F4 -ATOM C2 CG2R66 0.27 ! | -ATOM F2 FGR1 -0.19 ! H5 C4 H3 -ATOM C3 CG2R61 -0.23 ! \ / \\ / -ATOM H3 HGR62 0.19 ! C5 C3 -ATOM C4 CG2R66 0.27 ! || | -ATOM F4 FGR1 -0.19 ! C6 C2 -ATOM C5 CG2R61 -0.26 ! / \ // \ -ATOM H5 HGR62 0.23 ! H6 C1 F2 -ATOM C6 CG2R61 -0.32 ! | -ATOM H6 HGR61 0.26 ! H1 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C1 H1 C2 F2 C3 H3 C4 F4 C5 H5 C6 H6 - -IC C1 C2 C3 C4 0.00 0.00 0.00 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 0.00 0.00 0.00 -IC C3 C4 C5 C6 0.00 0.00 0.00 0.00 0.00 -IC C4 C5 C6 C1 0.00 0.00 0.00 0.00 0.00 -IC C5 C6 C1 C2 0.00 0.00 0.00 0.00 0.00 -IC C6 C1 C2 C3 0.00 0.00 0.00 0.00 0.00 -IC C3 C2 C1 H1 0.00 0.00 180.00 0.00 0.00 -IC C4 C3 C2 F2 0.00 0.00 180.00 0.00 0.00 -IC C5 C4 C3 H3 0.00 0.00 180.00 0.00 0.00 -IC C6 C5 C4 F4 0.00 0.00 180.00 0.00 0.00 -IC C3 C4 C5 H5 0.00 0.00 180.00 0.00 0.00 -IC C4 C5 C6 H6 0.00 0.00 180.00 0.00 0.00 - -!toppar_all27_na_bkb_modifications.str -RESI BPET -2.00 ! C4H10O8P2 Bis-methylphosphate-ethane - ! adm jr., w/Daniel Barsky -GROUP -ATOM C1 CG331 -0.17 ! H11 -ATOM H11 HGA3 0.09 ! | -ATOM H12 HGA3 0.09 ! H13-C1-H12 -ATOM H13 HGA3 0.09 ! \ -ATOM O2 OG303 -0.57 ! O31 O2 -ATOM P3 PG1 1.50 ! \\ / -ATOM O31 OG2P1 -0.78 ! (-) P3 -ATOM O32 OG2P1 -0.78 ! // \ -ATOM O4 OG303 -0.57 ! O32 O4 -ATOM C5 CG321 -0.08 ! / -ATOM H51 HGA2 0.09 ! H51-C5-H52 -ATOM H52 HGA2 0.09 ! | -ATOM C6 CG321 -0.08 ! H51-C6-H52 -ATOM H61 HGA2 0.09 ! \ -ATOM H62 HGA2 0.09 ! O81 O7 -ATOM O7 OG303 -0.57 ! \\ / -ATOM P8 PG1 1.50 ! (-) P8 -ATOM O81 OG2P1 -0.78 ! // \ -ATOM O82 OG2P1 -0.78 ! O82 O9 -ATOM O9 OG303 -0.57 ! / -ATOM C10 CG331 -0.17 ! H101-C10-H102 -ATOM H101 HGA3 0.09 ! | -ATOM H102 HGA3 0.09 ! H103 -ATOM H103 HGA3 0.09 - -BOND C1 O2 O2 P3 P3 O4 O4 C5 C5 C6 C6 O7 -BOND O7 P8 P8 O9 O9 C10 P3 O31 P3 O32 -BOND P8 O81 P8 O82 -BOND C1 H11 C1 H12 C1 H13 C5 H51 C5 H52 -BOND C6 H61 C6 H62 C10 H101 C10 H102 C10 H103 -!from IC generate -IC H11 C1 O2 P3 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O2 P3 O4 0.0000 0.00 180.00 0.00 0.0000 -IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC O4 O2 *P3 O31 0.0000 0.00 120.00 0.00 0.0000 -IC O4 O2 *P3 O32 0.0000 0.00 -120.00 0.00 0.0000 -IC O2 P3 O4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC P3 O4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 O4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C6 O4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC O4 C5 C6 O7 0.0000 0.00 180.00 0.00 0.0000 -IC O7 C5 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC O7 C5 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C6 O7 P8 0.0000 0.00 180.00 0.00 0.0000 -IC C6 O7 P8 O9 0.0000 0.00 180.00 0.00 0.0000 -IC O9 O7 *P8 O81 0.0000 0.00 120.00 0.00 0.0000 -IC O9 O7 *P8 O82 0.0000 0.00 -120.00 0.00 0.0000 -IC O7 P8 O9 C10 0.0000 0.00 180.00 0.00 0.0000 -IC P8 O9 C10 H101 0.0000 0.00 180.00 0.00 0.0000 -IC H101 O9 *C10 H102 0.0000 0.00 120.00 0.00 0.0000 -IC H101 O9 *C10 H103 0.0000 0.00 -120.00 0.00 0.0000 - -RESI ABNS 0.00 ! C5H10O3 abasic deoxyribose nucleoside (susil) - ! adm jr., w/Daniel Barsky -GROUP -ATOM H5T HGP1 0.42 -ATOM O5' OG311 -0.65 -ATOM C5' CG321 0.05 ! H5T -ATOM H51' HGA2 0.09 ! \ -ATOM H52' HGA2 0.09 ! H51' O5' -ATOM C4' CG3C51 0.11 ! \ / -ATOM H42' HGA1 0.09 ! H52'--C5' O4' H11' -ATOM O4' OG3C51 -0.40 ! \ / \ / -ATOM C1' CG3C52 0.02 ! H42'-C4' C1'-H12' -ATOM H11' HGA2 0.09 ! | | -ATOM H12' HGA2 0.09 ! C3'---C2'-H21' -ATOM C2' CG3C52 -0.18 ! / | \ -ATOM H21' HGA2 0.09 ! O3' H31' H22' -ATOM H22' HGA2 0.09 ! | -ATOM C3' CG3C51 0.14 ! H32' -ATOM H31' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 - -BOND O4' C4' O4' C1' C4' C5' C4' H42' C4' C3' -BOND C1' H11' C1' H12' C1' C2' C2' H21' C2' H22' -BOND C3' H31' C3' O3' O3' H32' C5' O5' C5' H51' -BOND C5' H52' O5' H5T C2' C3' - -IC O4' C1' C2' C3' 1.433 104.1 41.2 100.9 1.525 -IC C1' C2' C3' C4' 1.521 100.9 325.1 102.6 1.533 -IC C2' C3' C4' C5' 1.525 102.6 257.8 113.7 1.513 -IC C3' C4' C5' O5' 1.534 113.7 46.5 108.2 1.428 -IC C4' C5' O5' H5T 1.513 108.2 170.4 107.7 0.971 -IC C3' C4' C5' H52' 1.534 113.7 167.5 108.4 1.098 -IC C3' C4' C5' H51' 1.534 113.7 285.5 109.1 1.101 -IC C2' C3' C4' H42' 1.525 102.6 135.9 108.6 1.099 -IC C1' C2' C3' H31' 1.521 100.9 204.2 113.0 1.097 -IC C1' C2' C3' O3' 1.521 100.9 78.3 111.7 1.434 -IC C2' C3' O3' H32' 1.525 111.7 65.4 107.1 0.973 -IC O4' C1' C2' H22' 1.433 104.1 162.1 113.9 1.096 -IC O4' C1' C2' H21' 1.433 104.1 285.5 110.1 1.093 -IC O4' C1' C2' H11' 1.433 104.1 243.2 26.8 2.209 -IC O4' C1' C2' H12' 1.433 104.1 119.0 28.2 2.173 - -! May need to revisit the phosphoramidates when we get to the anionic sulfamates and try an aromatic one. -- Kenno -RESI PHA -1.00 ! C2H7NO3P Phosphoramidate (backbone for DNA) -GROUP -ATOM P1 PG1 1.57 -ATOM O3 OG2P1 -0.82 -ATOM O4 OG2P1 -0.82 -ATOM O2 OG303 -0.56 ! H11 -ATOM N1 NG2S3 -0.86 ! | -ATOM H1 HGP1 0.33 ! H13- C1-H12 - ! \ -ATOM C1 CG331 -0.19 ! (-)O3 N1-H1 -ATOM H11 HGA3 0.09 ! \ / -ATOM H12 HGA3 0.09 ! P1(+1) -ATOM H13 HGA3 0.09 ! / \ - ! (-)O4 O2 -ATOM C2 CG331 -0.19 ! / -ATOM H21 HGA3 0.09 ! H23-C2-H22 -ATOM H22 HGA3 0.09 ! | -ATOM H23 HGA3 0.09 ! H21 - -BOND P1 N1 P1 O2 P1 O3 P1 O4 N1 C2 N1 H1 O2 C1 -BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 -! IC FOR THE g,g crystal conformation (6-31G* opt. structure) -IC O3 P1 N1 C2 1.4816 107.70 342.80 123.13 1.4559 -IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986 -IC O4 P1 O2 C1 1.4812 105.80 43.90 118.08 1.4331 -IC N1 P1 O2 C1 1.6728 99.90 158.10 118.08 1.4331 -IC O2 P1 N1 C2 1.6480 99.90 96.20 123.13 1.4559 -IC H11 C1 O2 P1 1.0913 113.30 253.00 123.13 1.6728 -IC H12 C1 O2 P1 1.0790 106.20 12.40 123.13 1.6728 -IC H13 C1 O2 P1 1.0898 111.90 131.00 123.13 1.6728 -IC H21 C2 N1 P1 1.0841 108.20 196.00 118.08 1.6480 -IC H22 C2 N1 P1 1.0805 109.90 316.40 118.08 1.6480 -IC H23 C2 N1 P1 1.0862 111.20 76.70 118.08 1.6480 -PATC FIRS NONE LAST NONE - -RESI TPHC -1.00 ! C5H11NO4P monoanionic 3'phosphoramidate-tetrahydrofuran -! used to fit epsilon -! Charges and atom types for the monoanionic phosphate groups were -! transfered from residue PHA -! Atom types for aliphatic hydrogens are a mess - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H41' O4' H11' -ATOM C4' CG3C52 0.02 ! \ / \ / -ATOM H41' HGA2 0.09 ! H42'-C4' C1'-H12' -ATOM H42' HGA2 0.09 ! | | -GROUP ! H31'-C3'-C2'-H21' -ATOM C2' CG3C52 -0.18 ! / \ -ATOM H21' HGA2 0.09 ! H1-N1 O3 H22' -ATOM H22' HGA2 0.09 ! \ / -GROUP ! P1 -ATOM C3' CG3C51 -0.01 ! / \ -ATOM H31' HGA1 0.09 ! O2 O4 -ATOM N1 NG2S3 -0.86 ! | -ATOM H1 HGP1 0.33 ! H51'-C5-H52' -ATOM P1 PG1 1.57 ! | -ATOM O3 OG2P1 -0.82 ! H53' -ATOM O4 OG2P1 -0.82 -ATOM O2 OG303 -0.56 -ATOM C5' CG331 -0.19 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' N1 -BOND N1 H1 C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' -BOND C4' H41' C4' H42' N1 P1 P1 O3 P1 O4 P1 O2 -BOND O2 C5' C5' H51' C5' H52' C5' H53' -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC O4' C2' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 -IC O4' C2' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 -IC C1' C3' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 -IC C1' C3' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 -IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC N1 C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986 -IC P1 N1 C3' C4' 1.7190 119.98 185.77 110.95 1.5332 -IC O3 P1 N1 C3' 1.4771 109.35 14.75 120.00 1.4525 -IC O4 P1 N1 C3' 1.4818 105.19 150.42 120.00 1.4525 -IC O2 P1 N1 C3' 1.6379 101.65 263.47 120.00 1.4525 -IC C5' O2 P1 N1 1.3955 119.61 286.08 101.65 1.7190 -IC H51' C5' O2 P1 1.0859 107.43 179.85 119.61 1.6379 -IC H52' C5' O2 P1 1.0835 111.18 299.56 119.61 1.6379 -IC H53' C5' O2 P1 1.0868 111.29 60.84 119.61 1.6379 - -PATC FIRS NONE LAST NONE - -RESI THNI 0.00 ! C8H13N3O2 tetrahydrofuran with 3'-NH2, 5'-CH2OH, 1'-imidazole -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 3 asymmetric carbons. -ATOM C4' CG3C51 0.11 ! Abs. config is arbitrary. -ATOM H42' HGA1 0.09 -ATOM C1' CG3C51 0.11 -ATOM H12' HGA1 0.09 -GROUP -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -ATOM CG CG2R51 -0.05 ! HE1 -ATOM HG HGR52 0.09 ! / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / | -ATOM ND1 NG2R51 -0.04 ! HG-CG | -ATOM CE1 CG2R53 0.25 ! \ | -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM N1 NG321 -0.91 -ATOM H1 HGPAM2 0.34 -ATOM H2 HGPAM2 0.34 -GROUP ! Methyl group on C4' -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5' HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' N1 N1 H1 N1 H2 C1' H12' C2' H21' C2' H22' -BOND C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5' -BOND C1' ND1 ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC N1 C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H1 N1 C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H2 N1 C3' C2' 0.0 0.0 60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 -IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0 -IC H5' O5' C5' C4' 0.0 0.0 59.68 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI THNP -1.00 ! C9H15N3O5P Tetrahydrofuran with 3'-NH-PO2-OCH3, 5'-CH2OH, 1'-imidazole -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 3 asymmetric carbons. -ATOM C4' CG3C51 0.11 ! Abs. config is arbitrary. -ATOM H42' HGA1 0.09 -ATOM C1' CG3C51 0.11 -ATOM H12' HGA1 0.09 -GROUP -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -ATOM CG CG2R51 -0.05 ! HE1 -ATOM HG HGR52 0.09 ! / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / | -ATOM ND1 NG2R51 -0.04 ! HG-CG | -ATOM CE1 CG2R53 0.25 ! \ | -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 -GROUP ! Methyl group on C4' -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5' HGP1 0.42 - -GROUP ! phosphoramidate group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 -0.01 -ATOM N1 NG2S3 -0.86 -ATOM H1 HGP1 0.33 -ATOM P1 PG1 1.57 -ATOM O3 OG2P1 -0.82 -ATOM O4 OG2P1 -0.82 -ATOM O5 OG303 -0.56 -ATOM C5 CG331 -0.19 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' N1 N1 H1 C1' H12' C2' H21' C2' H22' -BOND C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5' -BOND C1' ND1 ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -BOND P1 N1 P1 O5 P1 O3 P1 O4 O5 C5 -BOND C5 H51 C5 H52 C5 H53 -! This IC table is only an initial guess: -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC ND1 C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC C5' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC N1 C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P1 N1 C3' C4' 0.0000 000.00 180.00 000.00 0.0000 -IC C3' N1 P1 O5 0.0000 000.00 -95.22 000.00 0.0000 -IC O5 N1 *P1 O3 0.0000 000.00 -115.82 000.00 0.0000 -IC O5 N1 *P1 O4 0.0000 000.00 115.90 000.00 0.0000 -IC O3 P1 N1 H1 1.4816 107.70 171.10 119.02 0.9986 -IC C5 O5 P1 N1 0.0000 000.00 -46.90 000.00 0.0000 -IC H51 C5 O5 P1 0.0000 000.00 180.00 000.00 0.0000 -IC H52 C5 O5 P1 0.0000 000.00 60.00 000.00 0.0000 -IC H53 C5 O5 P1 0.0000 000.00 -60.00 000.00 0.0000 -IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0 -IC H5' O5' C5' C4' 0.0 0.0 59.68 0.0 0.0 -PATC FIRS NONE LAST NONE - -!toppar_all27_na_carbocyclic.str -RESI CPEN 0.00 ! C5H10 cyclopentane, adm jr. - ! with north atom types - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C1 CG3C52 -0.18 ! H51 H52 -ATOM H11 HGA2 0.09 ! \ / -ATOM H12 HGA2 0.09 ! C5 -GROUP ! H41 / \ H11 -ATOM C2 CG3C52 -0.18 ! \ / \ / -ATOM H21 HGA2 0.09 ! H42-C4 C1-H12 -ATOM H22 HGA2 0.09 ! | | -GROUP ! H31-C3------C2-H21 -ATOM C3 CG3C52 -0.18 ! | | -ATOM H31 HGA2 0.09 ! H32 H22 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG3C52 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG3C52 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 -BOND C1 H11 C1 H12 C2 H21 C2 H22 -BOND C3 H31 C3 H32 C4 H41 C4 H42 -BOND C5 H51 C5 H52 -! internal coordinates from parameter file, note initial planar geometry -IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 -IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 -IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 -IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 -IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI CPES 0.00 ! C5H10 cyclopentane, adm jr. - ! with south atom types - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C1 CG3C52 -0.18 ! H51 H52 -ATOM H11 HGA2 0.09 ! \ / -ATOM H12 HGA2 0.09 ! C5 -GROUP ! H41 / \ H11 -ATOM C2 CG3C52 -0.18 ! \ / \ / -ATOM H21 HGA2 0.09 ! H42-C4 C1-H12 -ATOM H22 HGA2 0.09 ! | | -GROUP ! H31-C3------C2-H21 -ATOM C3 CG3C52 -0.18 ! | | -ATOM H31 HGA2 0.09 ! H32 H22 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG3C52 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG3C52 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 -BOND C1 H11 C1 H12 C2 H21 C2 H22 -BOND C3 H31 C3 H32 C4 H41 C4 H42 -BOND C5 H51 C5 H52 -! internal coordinates from parameter file, note initial planar geometry -IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 -IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 -IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 -IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 -IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI BPNP -1.00 ! C7H12O4P North carbocyclic sugar with 3'-OPOCH3 - ! used to parameterize epsilon - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C2 CG3C51 0.01 ! This charge changed from -0.09 to make it -ATOM H21 HGA1 0.09 ! compatible with -OPOCH3 -ATOM O3' OG303 -0.57 -ATOM P PG1 1.50 -ATOM O1P OG2P1 -0.78 -ATOM O2P OG2P1 -0.78 -ATOM O5' OG303 -0.57 -ATOM C5' CG331 -0.17 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - ! H61 H62 - ! \ / - ! C6 -GROUP ! / \ H11 -ATOM C4 CG3C52 -0.18 ! / \ / -ATOM H41 HGA2 0.09 ! H51-C5-----C1 H51' -ATOM H42 HGA2 0.09 ! | | / -GROUP ! H41-C4 C2--O3'--P--O5'-C5'-H52' -ATOM C3 CG3C52 -0.18 ! / \ / \ // \ _ \ -ATOM H31 HGA2 0.09 ! H42 \ / H21 O1P O2P H53' -ATOM H32 HGA2 0.09 ! C3 -GROUP ! / \ -ATOM C1 CG3RC1 -0.09 ! H31 H32 -ATOM H11 HGA1 0.09 -GROUP -ATOM C5 CG3RC1 -0.09 -ATOM H51 HGA1 0.09 -GROUP -ATOM C6 CG3C31 -0.18 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C1 C5 C6 C6 C1 C5 H51 -BOND C2 H21 C4 H42 C3 H31 C3 H32 -BOND C4 H41 C6 H61 C1 H11 -BOND C6 H62 C2 O3' O3' P P O1P -BOND P O2P P O5' O5' C5' C5' H51' -BOND C5' H52' C5' H53' -! internal coordinates from parameter file, note initial planar geometry -IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 -IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C5 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 240.0 0.00 0.0000 -IC C1 C3 *C2 O3' 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 -IC C1 C4 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C1 *C5 C6 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000 -IC O3' C2 C1 C5 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C2 C1 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C2 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C2 0.0 0.0 60.0 0.0 0.0 -IC O5' P O3' C2 0.0 0.0 180.0 0.0 0.0 -IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0 -IC H51' C5' O5' P 0.0 0.0 60.0 0.0 0.0 -IC H52' C5' O5' P 0.0 0.0 -60.0 0.0 0.0 -IC H53' C5' O5' P 0.0 0.0 180.0 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI BPSP -1.00 ! C7H12O4P south carbcyclic sugar with 3'-OPOCH3 - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C1 CG3RC1 -0.09 ! H31 H32 -ATOM H11 HGA1 0.09 ! \ / - ! C6 -GROUP ! / \ -ATOM C2 CG3C52 -0.18 ! / \ -ATOM H21 HGA2 0.09 ! H51-C5------C1-H11 -ATOM H22 HGA2 0.09 ! | | -GROUP ! H41-C4 C2-H22 -ATOM C6 CG3C31 -0.18 ! / \ / \ -ATOM H61 HGA2 0.09 ! H42 \ / H21 -ATOM H62 HGA2 0.09 ! C3-H31 -GROUP ! | -ATOM C4 CG3C52 -0.18 ! O3' H51' -ATOM H41 HGA2 0.09 ! \ / -ATOM H42 HGA2 0.09 ! P--O5'-C5'-H52' - ! // \ _ \ -GROUP ! O1P O2P H53' -ATOM C5 CG3RC1 -0.09 -ATOM H51 HGA1 0.09 -GROUP -ATOM C3 CG3C51 0.01 ! This charge changed from -0.09 to make it -ATOM H31 HGA1 0.09 ! compatible with -OPOCH3 -ATOM O3' OG303 -0.57 -ATOM P PG1 1.50 -ATOM O1P OG2P1 -0.78 -ATOM O2P OG2P1 -0.78 -ATOM O5' OG303 -0.57 -ATOM C5' CG331 -0.17 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C1 C5 C6 C6 C1 C4 H42 -BOND C1 H11 C2 H21 C2 H22 -BOND C6 H61 C6 H62 C4 H41 -BOND C5 H51 C3 H31 C3 O3' O3' P -BOND P O1P P O2P P O5' O5' C5' -BOND C5' H51' C5' H52' C5' H53' -! internal coordinates -IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 -IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 -IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C5 *C1 C6 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C4 *C3 O3' 0.0000 0.00 240.0 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 -IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C1 *C5 H52 0.0000 0.00 240.0 0.00 0.0000 -IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000 -IC O3' C3 C4 C5 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3 C4 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3 0.0 0.0 60.0 0.0 0.0 -IC O5' P O3' C3 0.0 0.0 180.0 0.0 0.0 -IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0 -IC H51' C5' O5' P 0.0 0.0 60.0 0.0 0.0 -IC H52' C5' O5' P 0.0 0.0 -60.0 0.0 0.0 -IC H53' C5' O5' P 0.0 0.0 180.0 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI CSAD 0.00 ! C11H13N5 carbocyclic sugar with adenine base, south - ! base attached to C1 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C52 -0.18 ! / \ -ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------* -ATOM H22S HGA2 0.09 ! | | -GROUP ! H41S-C4S C2S-H22S -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 0.00 -ATOM C5 CG2RC0 0.28 ! H61 H62 -ATOM N7 NG2R50 -0.71 ! \ / -ATOM C8 CG2R53 0.34 ! N6 -ATOM H8 HGR52 0.12 ! | -ATOM N9 NG2R51 -0.05 ! C6 - ! // \ -ATOM N1 NG2R62 -0.74 ! N1 C5--N7\\ -ATOM C2 CG2R64 0.50 ! | || C8-H8 -ATOM H2 HGR62 0.13 ! C2 C4--N9/ -ATOM N3 NG2R62 -0.75 ! / \\ / \ -ATOM C4 CG2RC0 0.43 ! H2 N3 \ -ATOM C6 CG2R64 0.46 ! \ -ATOM N6 NG2S3 -0.77 ! \ -ATOM H61 HGP4 0.38 ! \ -ATOM H62 HGP4 0.38 ! * - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C2S H21S C2S H22S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C1S N9 -BOND N9 C4 N9 C8 C4 N3 C2 N1 -BOND C6 N6 N6 H61 N6 H62 C6 C5 -BOND C5 N7 C8 H8 C2 H2 -DOUB N1 C6 C2 N3 C4 C5 N7 C8 - -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S N9 0.0000 108.00 140.0 120.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C3S C2S C1S N9 1.5284 101.97 147.80 120.00 1.4896 !N9 is already defined -IC C5S C1S N9 C4 1.5251 120.00 -150.0 125.59 1.3783 !chi -IC C1S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI CSGU 0.00 ! C11H13N5O carbocyclic sugar with guanine base, south - ! base attached to C1 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C52 -0.18 ! / \ -ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------* -ATOM H22S HGA2 0.09 ! | | -GROUP ! H41S-C4S C2S-H22S -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 0.00 -GROUP -ATOM N9 NG2R51 -0.02 ! O6 -ATOM C4 CG2RC0 0.26 ! || -ATOM N3 NG2R62 -0.74 ! C6 -ATOM C2 CG2R64 0.75 ! / \ -ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\ -ATOM H1 HGP1 0.26 ! | || C8-H8 -ATOM N2 NG2S3 -0.68 ! C2 C4--N9/ -ATOM H21 HGP4 0.32 ! / \\ / \ -ATOM H22 HGP4 0.35 ! H21-N2 N3 \ -ATOM C6 CG2R63 0.54 ! | \ -ATOM O6 OG2D4 -0.51 ! H22 \ -ATOM C5 CG2RC0 0.00 ! * -ATOM N7 NG2R50 -0.60 -ATOM C8 CG2R53 0.25 -ATOM H8 HGR52 0.16 - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C2S H21S C2S H22S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C1S N9 -BOND N9 C4 N9 C8 C4 N3 C8 H8 -BOND C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 -BOND C5 N7 N7 C8 - -IMPR C2 N1 N3 N2 -IMPR N2 H22 H21 C2 -IMPR C6 C5 N1 O6 - -DONO H21 N2 -DONO H22 N2 -DONO H1 N1 -ACCE O6 C6 -ACCE N3 -ACCE N7 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S N9 0.0000 108.00 140.0 120.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C3S C2S C1S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C5S C1S N9 C4 1.5251 120.00 -150.0 125.59 1.3783 !chi -IC C1S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 -IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 -IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 -IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 -IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 -IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 -IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 -IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 -IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 -IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 -IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 -IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI CSTH 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, south - ! base attached to C1 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C52 -0.18 ! / \ -ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------* -ATOM H22S HGA2 0.09 ! | | -GROUP ! H41S-C4S C2S-H22S -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 0.00 -GROUP -ATOM N1 NG2R61 -0.34 ! H51 O4 -ATOM C6 CG2R62 0.17 ! | || -ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 -ATOM C2 CG2R63 0.51 ! | \ / \ / -ATOM O2 OG2D4 -0.41 ! H53 C5 N3 -ATOM N3 NG2R61 -0.46 ! || | -ATOM H3 HGP1 0.36 ! H6-C6 C2 -ATOM C4 CG2R63 0.50 ! \ / \\ -ATOM O4 OG2D4 -0.45 ! N1 O2 -ATOM C5 CG2R62 -0.15 ! \ -ATOM C5M CG331 -0.11 ! \ -ATOM H51 HGA3 0.07 ! \ -ATOM H52 HGA3 0.07 ! * -ATOM H53 HGA3 0.07 - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C2S H21S C2S H22S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C1S N1 -BOND N1 C2 N1 C6 C2 O2 C4 C5 -BOND C2 N3 N3 H3 N3 C4 C4 O4 -BOND C5 C5M C5 C6 C6 H6 C5M H51 -BOND C5M H52 C5M H53 - -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 - -DONO H3 N3 -ACCE O2 C2 -ACCE O4 C4 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S N1 0.0000 108.00 140.0 120.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C3S C2S C1S N1 1.5284 101.97 147.80 120.00 1.4896 !N9 is already defined -IC C5S C1S N1 C2 0.0000 120.00 -130.0 125.59 1.3783 !chi -IC C1S C2 *N1 C6 0.0000 0.0 -180.00 0.0 0.0 -IC C2 N1 C6 C5 0.0000 0.0 -0.02 0.0 0.0 -IC C6 N1 C2 N3 0.0000 0.0 0.06 0.0 0.0 -IC N1 N3 *C2 O2 0.0000 0.0 -179.95 0.0 0.0 -IC N1 C2 N3 C4 0.0000 0.0 -0.07 0.0 0.0 -IC C5 N3 *C4 O4 0.0000 0.0 179.98 0.0 0.0 -IC C2 C4 *N3 H3 0.0000 0.0 180.00 0.0 0.0 -IC C4 C6 *C5 C5M 0.0000 0.0 -179.94 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 90.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI CSCY 0.00 ! C10H13N3O carbocyclic sugar with cytosine base, south - ! base attached to C1 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C52 -0.18 ! / \ -ATOM H21S HGA2 0.09 ! H51S-C5S----C1S-----------* -ATOM H22S HGA2 0.09 ! | | -GROUP ! H41S-C4S C2S-H22S -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 0.00 ! H42 H41 -GROUP ! \ / -ATOM N1 NG2R61 -0.13 ! N4 -ATOM C6 CG2R62 0.05 ! | -ATOM H6 HGR62 0.17 ! C4 -ATOM C2 CG2R63 0.52 ! / \\ -ATOM O2 OG2D4 -0.49 ! H5-C5 N3 -ATOM N3 NG2R62 -0.66 ! || | -ATOM C4 CG2R64 0.65 ! H6-C6 C2 -ATOM N4 NG2S3 -0.75 ! \ / \\ -ATOM H41 HGP4 0.37 ! N1 O2 -ATOM H42 HGP4 0.33 ! \ -ATOM C5 CG2R62 -0.13 ! \ -ATOM H5 HGR62 0.07 ! * - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C2S H21S C2S H22S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C1S N1 -BOND N1 C2 N1 C6 C2 O2 -BOND C2 N3 N3 C4 C4 N4 N4 H41 N4 H42 -BOND C4 C5 C5 C6 C5 H5 C6 H6 - -IMPR C4 C5 N3 N4 -IMPR C2 N1 N3 O2 -IMPR N4 H42 H41 C4 - -DONO H42 N4 -DONO H41 N4 -ACCE O2 C2 -ACCE N3 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S N1 0.0000 108.00 140.0 120.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H22S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C3S C2S C1S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C5S C1S N1 C2 0.0000 120.00 -130.0 125.59 1.3783 !chi -IC C1S C2 *N1 C6 0.0000 0.00 -180.00 0.00 0.0000 -IC C2 N1 C6 C5 0.0000 0.00 0.0 0.00 0.0000 -IC C6 N1 C2 N3 0.0000 0.00 0.0 0.00 0.0000 -IC N1 N3 *C2 O2 0.0000 0.00 180.0 0.00 0.0000 -IC N1 C2 N3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C5 N3 *C4 N4 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C4 N4 H41 0.0000 0.00 0.00 0.00 0.0000 -IC H41 C4 *N4 H42 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI CNAD 0.00 ! C11H13N5 carbocyclic sugar with adenine base, north - ! base attached to C2 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C51 -0.09 ! / \ -ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S - ! | | -GROUP ! H41S-C4S C2S---------* -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 -0.09 -ATOM H11S HGA1 0.09 -GROUP -ATOM C5 CG2RC0 0.28 ! H61 H62 -ATOM N7 NG2R50 -0.71 ! \ / -ATOM C8 CG2R53 0.34 ! N6 -ATOM H8 HGR52 0.12 ! | -ATOM N9 NG2R51 -0.05 ! C6 - ! // \ -ATOM N1 NG2R62 -0.74 ! N1 C5--N7\\ -ATOM C2 CG2R64 0.50 ! | || C8-H8 -ATOM H2 HGR62 0.13 ! C2 C4--N9/ -ATOM N3 NG2R62 -0.75 ! / \\ / \ -ATOM C4 CG2RC0 0.43 ! H2 N3 \ -ATOM C6 CG2R64 0.46 ! \ -ATOM N6 NG2S3 -0.77 ! \ -ATOM H61 HGP4 0.38 ! \ -ATOM H62 HGP4 0.38 ! * - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C1S H11S C2S H21S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C2S N9 -BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 -DOUB N1 C6 C2 N3 C4 C5 N7 C8 - -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S N9 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C4S C3S C2S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C1S C2S N9 C4 1.5251 113.71 -120.0 125.59 1.3783 !chi -IC C2S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -PATCH FIRST NONE LAST NONE - -RESI CNGU 0.00 ! C11H13N5O carbocyclic sugar with guanine base, north - ! base attached to C2 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C51 -0.09 ! / \ -ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S - ! | | -GROUP ! H41S-C4S C2S---------* -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 -0.09 -ATOM H11S HGA1 0.09 -GROUP -ATOM N9 NG2R51 -0.02 ! O6 -ATOM C4 CG2RC0 0.26 ! || -ATOM N3 NG2R62 -0.74 ! C6 -ATOM C2 CG2R64 0.75 ! / \ -ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\ -ATOM H1 HGP1 0.26 ! | || C8-H8 -ATOM N2 NG2S3 -0.68 ! C2 C4--N9/ -ATOM H21 HGP4 0.32 ! / \\ / \ -ATOM H22 HGP4 0.35 ! H21-N2 N3 \ -ATOM C6 CG2R63 0.54 ! | \ -ATOM O6 OG2D4 -0.51 ! H22 \ -ATOM C5 CG2RC0 0.00 ! * -ATOM N7 NG2R50 -0.60 -ATOM C8 CG2R53 0.25 -ATOM H8 HGR52 0.16 - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C1S H11S C2S H21S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C2S N9 -BOND N9 C4 N9 C8 C4 N3 C8 H8 -BOND C4 C5 N3 C2 C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 H1 N1 C6 C6 O6 C6 C5 -BOND C5 N7 N7 C8 - -IMPR C2 N1 N3 N2 -IMPR N2 H22 H21 C2 -IMPR C6 C5 N1 O6 - -DONO H21 N2 -DONO H22 N2 -DONO H1 N1 -ACCE O6 C6 -ACCE N3 -ACCE N7 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S N9 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C4S C3S C2S N9 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C1S C2S N9 C4 1.5251 113.71 -120.00 125.59 1.3783 !chi -IC C2S C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 -IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 -IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 -IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 -IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 -IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 -IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 -IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 -IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 -IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 -IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 -IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 - -PATCH FIRST NONE LAST NONE - -RESI CNTH 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, north - ! base attached to C2 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C51 -0.09 ! / \ -ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S - ! | | -GROUP ! H41S-C4S C2S---------* -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 -0.09 -ATOM H11S HGA1 0.09 -GROUP -ATOM N1 NG2R61 -0.34 ! H51 O4 -ATOM C6 CG2R62 0.17 ! | || -ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 -ATOM C2 CG2R63 0.51 ! | \ / \ / -ATOM O2 OG2D4 -0.41 ! H53 C5 N3 -ATOM N3 NG2R61 -0.46 ! || | -ATOM H3 HGP1 0.36 ! H6-C6 C2 -ATOM C4 CG2R63 0.50 ! \ / \\ -ATOM O4 OG2D4 -0.45 ! N1 O2 -ATOM C5 CG2R62 -0.15 ! \ -ATOM C5M CG331 -0.11 ! \ -ATOM H51 HGA3 0.07 ! \ -ATOM H52 HGA3 0.07 ! * -ATOM H53 HGA3 0.07 - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C1S H11S C2S H21S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C2S N1 -BOND N1 C2 N1 C6 C2 O2 C4 C5 -BOND C2 N3 N3 H3 N3 C4 C4 O4 -BOND C5 C5M C5 C6 C6 H6 C5M H51 -BOND C5M H52 C5M H53 - -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 - -DONO H3 N3 -ACCE O2 C2 -ACCE O4 C4 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C1S C2S N1 C2 0.0 0.0 -160.0 0.0 0.0 !chi -IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 -IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0 -IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0 -IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0 -IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0 -IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0 -IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0 -IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 - -PATCH FIRST NONE LAST NONE - -RESI CNT1 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, north - ! base attached to C2 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C51 -0.09 ! / \ -ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S - ! | | -GROUP ! H41S-C4S C2S---------* -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 -0.09 -ATOM H11S HGA1 0.09 -GROUP -ATOM N1 NG2R61 -0.34 ! H51 O4 -ATOM C6 CG2R62 0.17 ! | || -ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 -ATOM C2 CG2R63 0.51 ! | \ / \ / -ATOM O2 OG2D4 -0.41 ! H53 C5 N3 -ATOM N3 NG2R61 -0.46 ! || | -ATOM H3 HGP1 0.36 ! H6-C6 C2 -ATOM C4 CG2R63 0.50 ! \ / \\ -ATOM O4 OG2D4 -0.45 ! N1 O2 -ATOM C5 CG2R62 -0.15 ! \ -ATOM C5M CG331 -0.11 ! \ -ATOM H51 HGA3 0.07 ! \ -ATOM H52 HGA3 0.07 ! * -ATOM H53 HGA3 0.07 - - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C1S H11S C2S H21S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C2S N1 -BOND N1 C2 N1 C6 C2 O2 C4 C5 -BOND C2 N3 N3 H3 N3 C4 C4 O4 -BOND C5 C5M C5 C6 C6 H6 C5M H51 -BOND C5M H52 C5M H53 - -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 - -DONO H3 N3 -ACCE O2 C2 -ACCE O4 C4 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi -IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 -IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0 -IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0 -IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0 -IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0 -IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0 -IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0 -IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 - -PATCH FIRST NONE LAST NONE - -RESI CNT2 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, north - ! base attached to C2 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C51 -0.09 ! / \ -ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S - ! | | -GROUP ! H41S-C4S C2S---------* -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 -0.09 -ATOM H11S HGA1 0.09 -GROUP -ATOM N1 NG2R61 -0.34 ! H51 O4 -ATOM C6 CG2R62 0.17 ! | || -ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 -ATOM C2 CG2R63 0.51 ! | \ / \ / -ATOM O2 OG2D4 -0.41 ! H53 C5 N3 -ATOM N3 NG2R61 -0.46 ! || | -ATOM H3 HGP1 0.36 ! H6-C6 C2 -ATOM C4 CG2R63 0.50 ! \ / \\ -ATOM O4 OG2D4 -0.45 ! N1 O2 -ATOM C5 CG2R62 -0.15 ! \ -ATOM C5M CG331 -0.11 ! \ -ATOM H51 HGA3 0.07 ! \ -ATOM H52 HGA3 0.07 ! * -ATOM H53 HGA3 0.07 - - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C1S H11S C2S H21S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C2S N1 -BOND N1 C2 N1 C6 C2 O2 C4 C5 -BOND C2 N3 N3 H3 N3 C4 C4 O4 -BOND C5 C5M C5 C6 C6 H6 C5M H51 -BOND C5M H52 C5M H53 - -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 - -DONO H3 N3 -ACCE O2 C2 -ACCE O4 C4 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi -IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 -IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0 -IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0 -IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0 -IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0 -IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0 -IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0 -IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 - -PATCH FIRST NONE LAST NONE - -RESI CNT3 0.00 ! C11H14N2O2 carbocyclic sugar with thymine base, north - ! base attached to C2 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C51 -0.09 ! / \ -ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S - ! | | -GROUP ! H41S-C4S C2S---------* -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 -0.09 -ATOM H11S HGA1 0.09 -GROUP -ATOM N1 NG2R61 -0.34 ! H51 O4 -ATOM C6 CG2R62 0.17 ! | || -ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 -ATOM C2 CG2R63 0.51 ! | \ / \ / -ATOM O2 OG2D4 -0.41 ! H53 C5 N3 -ATOM N3 NG2R61 -0.46 ! || | -ATOM H3 HGP1 0.36 ! H6-C6 C2 -ATOM C4 CG2R63 0.50 ! \ / \\ -ATOM O4 OG2D4 -0.45 ! N1 O2 -ATOM C5 CG2R62 -0.15 ! \ -ATOM C5M CG331 -0.11 ! \ -ATOM H51 HGA3 0.07 ! \ -ATOM H52 HGA3 0.07 ! * -ATOM H53 HGA3 0.07 - - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C1S H11S C2S H21S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C2S N1 -BOND N1 C2 N1 C6 C2 O2 C4 C5 -BOND C2 N3 N3 H3 N3 C4 C4 O4 -BOND C5 C5M C5 C6 C6 H6 C5M H51 -BOND C5M H52 C5M H53 - -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 - -DONO H3 N3 -ACCE O2 C2 -ACCE O4 C4 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi -IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 -IC C2 N1 C6 C5 0.0 0.0 -0.02 0.0 0.0 -IC C6 N1 C2 N3 0.0 0.0 0.06 0.0 0.0 -IC N1 N3 *C2 O2 0.0 0.0 -179.95 0.0 0.0 -IC N1 C2 N3 C4 0.0 0.0 -0.07 0.0 0.0 -IC C5 N3 *C4 O4 0.0 0.0 179.98 0.0 0.0 -IC C2 C4 *N3 H3 0.0 0.0 180.00 0.0 0.0 -IC C4 C6 *C5 C5M 0.0 0.0 -179.94 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 -90.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 - -PATCH FIRST NONE LAST NONE - - -RESI CNCY 0.00 ! C10H13N3O carbocyclic sugar with cytosine base, north - ! base attached to C2 of carbocyclic sugar - ! used to parameterize chi - -! the atom types used correspond to those used in the NA -! ribose/deoxyribose moieties - -GROUP -ATOM C4S CG3C52 -0.18 ! H61S H62S -ATOM H41S HGA2 0.09 ! \ / -ATOM H42S HGA2 0.09 ! C6S -GROUP ! / \ -ATOM C2S CG3C51 -0.09 ! / \ -ATOM H21S HGA1 0.09 ! H51S-C5S----C1S-H11S - ! | | -GROUP ! H41S-C4S C2S---------* -ATOM C3S CG3C52 -0.18 ! / \ / \ -ATOM H31S HGA2 0.09 ! H42S \ / H21S -ATOM H32S HGA2 0.09 ! C3S - ! / \ -GROUP ! H31S H32S -ATOM C5S CG3RC1 -0.09 -ATOM H51S HGA1 0.09 -GROUP -ATOM C6S CG3C31 -0.18 -ATOM H61S HGA2 0.09 -ATOM H62S HGA2 0.09 -GROUP -ATOM C1S CG3RC1 -0.09 -ATOM H11S HGA1 0.09 ! H42 H41 -GROUP ! \ / -ATOM N1 NG2R61 -0.13 ! N4 -ATOM C6 CG2R62 0.05 ! | -ATOM H6 HGR62 0.17 ! C4 -ATOM C2 CG2R63 0.52 ! / \\ -ATOM O2 OG2D4 -0.49 ! H5-C5 N3 -ATOM N3 NG2R62 -0.66 ! || | -ATOM C4 CG2R64 0.65 ! H6-C6 C2 -ATOM N4 NG2S3 -0.75 ! \ / \\ -ATOM H41 HGP4 0.37 ! N1 O2 -ATOM H42 HGP4 0.33 ! \ -ATOM C5 CG2R62 -0.13 ! \ -ATOM H5 HGR62 0.07 ! * - -BOND C1S C2S C2S C3S C3S C4S C4S C5S -BOND C5S C1S C5S C6S C6S C1S -BOND C1S H11S C2S H21S C3S H31S C3S H32S -BOND C4S H41S C4S H42S C5S H51S C6S H61S -BOND C6S H62S C2S N1 -BOND N1 C2 N1 C6 C2 O2 -BOND C2 N3 N3 C4 C4 N4 N4 H41 N4 H42 -BOND C4 C5 C5 C6 C5 H5 C6 H6 - -IMPR C4 C5 N3 N4 -IMPR C2 N1 N3 O2 -IMPR N4 H42 H41 C4 - -DONO H42 N4 -DONO H41 N4 -ACCE O2 C2 -ACCE N3 - -! internal coordinates -IC C1S C2S C3S C4S 0.0000 0.00 0.0 0.00 0.0000 -IC C2S C3S C4S C5S 0.0000 0.00 0.0 0.00 0.0000 -IC C3S C4S C5S C1S 0.0000 0.00 0.0 0.00 0.0000 -IC C5S C2S *C1S C6S 0.0000 0.00 300.0 0.00 0.0000 -IC C1S C5S *C6S H61S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C5S *C6S H62S 0.0000 0.00 240.0 0.00 0.0000 -IC C5S C2S *C1S H11S 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S N1 0.0000 0.00 120.0 0.00 0.0000 -IC C1S C3S *C2S H21S 0.0000 0.00 240.0 0.00 0.0000 -IC C2S C4S *C3S H31S 0.0000 0.00 120.0 0.00 0.0000 -IC C2S C4S *C3S H32S 0.0000 0.00 240.0 0.00 0.0000 -IC C3S C5S *C4S H41S 0.0000 0.00 120.0 0.00 0.0000 -IC C3S C5S *C4S H42S 0.0000 0.00 240.0 0.00 0.0000 -IC C4S C1S *C5S H51S 0.0000 0.00 120.0 0.00 0.0000 -!IC C4S C3S C2S N1 1.5284 101.97 147.80 113.71 1.4896 !N9 is already defined -IC C1S C2S N1 C2 0.0 0.0 -160.00 0.0 0.0 !chi -IC C2S C2 *N1 C6 0.0 0.0 -180.00 0.0 0.0 -IC C2 N1 C6 C5 0.0 0.0 0.0 0.0 0.0 -IC C6 N1 C2 N3 0.0 0.0 0.0 0.0 0.0 -IC N1 N3 *C2 O2 0.0 0.0 180.0 0.0 0.0 -IC N1 C2 N3 C4 0.0 0.0 0.0 0.0 0.0 -IC C5 N3 *C4 N4 0.0 0.0 180.00 0.0 0.0 -IC N3 C4 N4 H41 0.0 0.0 0.00 0.0 0.0 -IC H41 C4 *N4 H42 0.0 0.0 180.00 0.0 0.0 -IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 - -PATCH FIRST NONE LAST NONE - -RESI B5NP -1.00 ! C8H14O5P carbocyclic sugar with 5' OPOCH3 - ! north conformation - ! used to parameterize gamma -GROUP ! Note : C1 charge changed from -0.09 to 0.00 to -ATOM C5' CG321 -0.08 ! accomodate the CH2-OPOCH3 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG303 -0.57 -ATOM P PG1 1.50 -ATOM O1P OG2P1 -0.78 -ATOM O2P OG2P1 -0.78 -ATOM O3' OG303 -0.57 -ATOM C3' CG331 -0.17 -ATOM H31' HGA3 0.09 ! H31' -ATOM H32' HGA3 0.09 ! H61 H62 / -ATOM H33' HGA3 0.09 ! \ / H51' O1P C3'-H32' - ! C6 | | / \ -GROUP ! / \ C5'-O5'-P-O3' H33' -ATOM C4 CG3C52 -0.18 ! / \ / \ | -ATOM H41 HGA2 0.09 ! H51-C5-----C1 H52' O2P -ATOM H42 HGA2 0.09 ! | | -GROUP ! H41-C4 C2--H21 -ATOM C3 CG3C52 -0.18 ! / \ / \ -ATOM H31 HGA2 0.09 ! H42 \ / O3T-H3T -ATOM H32 HGA2 0.09 ! C3 -GROUP ! / \ -ATOM C1 CG3RC1 0.00 ! H31 H32 -GROUP -ATOM C2 CG3C51 0.14 ! changed from -0.18 to accomodate O3'-H -ATOM H21 HGA1 0.09 -ATOM O3T OG311 -0.65 -ATOM H3T HGP1 0.42 -GROUP -ATOM C5 CG3RC1 -0.09 -ATOM H51 HGA1 0.09 -GROUP -ATOM C6 CG3C31 -0.18 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C1 C5 C6 C6 C1 C5 H51 -BOND C2 H21 C4 H42 C3 H31 C3 H32 -BOND C4 H41 C6 H61 C1 C5' C2 O3T -BOND C6 H62 C5' O5' O5' P P O1P -BOND P O2P P O3' O3' C3' C3' H31' -BOND C3' H32' C3' H33' C5' H51' C5' H52' -BOND O3T H3T - -! internal coordinates from parameter file, note initial planar geometry -IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 -IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 -IC C5 C2 *C1 C5' 0.0000 0.00 240.0 0.00 0.0000 -IC C1 O5' *C5' H51' 0.0000 0.00 120.0 0.00 0.0000 -IC C1 O5' *C5' H52' 0.0000 0.00 240.0 0.00 0.0000 -IC C3 C5 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C2 O3T 0.0000 0.00 240.0 0.00 0.0000 -IC C1 C2 O3T H3T 0.0000 0.00 -60.0 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 -IC C1 C4 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C1 *C5 C6 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C5 *C6 H61 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C5 *C6 H62 0.0000 0.00 240.0 0.00 0.0000 -IC C5' C1 C2 O3T 0.0000 0.00 70.0 0.00 0.0000 -IC O5' C5' C1 C2 0.0000 0.00 50.0 0.00 0.0000 -IC P O5' C5' C1 0.0 0.0 -105.0 0.0 0.0 -IC C5' O5' P O3' 0.0 0.0 140.0 0.0 0.0 -IC O5' O3' *P O1P 0.0 0.0 120.0 0.0 0.0 -IC O5' O3' *P O2P 0.0 0.0 240.0 0.0 0.0 -IC O5' P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC H31' C3' O3' P 0.0 0.0 60.0 0.0 0.0 -IC H32' C3' O3' P 0.0 0.0 -60.0 0.0 0.0 -IC H33' C3' O3' P 0.0 0.0 180.0 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI B5SP -1.00 ! C8H14O5P south carbcyclic sugar with C5'-OPOCH3 - -GROUP -ATOM C1 CG3RC1 -0.09 -ATOM H11 HGA1 0.09 ! H61 H62 -GROUP ! \ / -ATOM C3 CG3C51 0.14 ! C6 -ATOM H31 HGA1 0.09 ! / \ -ATOM O3T OG311 -0.65 ! H51-C5------C1-H11 H51' O1P H31' -ATOM H3T HGP1 0.42 ! | | / | / -GROUP ! H41-C4 C2-----C5'-O5'-P-O3'-C3'-H32' -ATOM C6 CG3C31 -0.18 ! / \ / \ \ | \ -ATOM H61 HGA2 0.09 ! H42 \ / H21 H52' O2P H33' -ATOM H62 HGA2 0.09 ! C3-H31 -GROUP ! | -ATOM C4 CG3C52 -0.18 ! O3T -ATOM H41 HGA2 0.09 ! \ -ATOM H42 HGA2 0.09 ! H3T -GROUP -ATOM C5 CG3RC1 -0.09 -ATOM H51 HGA1 0.09 -GROUP -ATOM C2 CG3C51 -0.09 ! This charge changed from -0.18 to make it -ATOM H21 HGA1 0.09 ! compatible with C5'-OPOCH3 -ATOM C5' CG321 -0.08 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG303 -0.57 -ATOM P PG1 1.50 -ATOM O1P OG2P1 -0.78 -ATOM O2P OG2P1 -0.78 -ATOM O3' OG303 -0.57 -ATOM C3' CG331 -0.17 -ATOM H31' HGA3 0.09 -ATOM H32' HGA3 0.09 -ATOM H33' HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C1 C5 C6 C6 C1 C2 C5' -BOND C4 H41 C4 H42 C5' H51' C1 H11 -BOND C5' H52' C6 H61 C6 H62 C2 H21 -BOND C5 H51 C3 H31 C3 O3T C5' O5' -BOND O5' P O3T H3T -BOND P O1P P O2P P O3' O3' C3' -BOND C3' H31' C3' H32' C3' H33' - -! internal coordinates -IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 -IC C3 C4 C5 C1 0.0000 0.00 0.0 0.00 0.0000 -IC C4 C5 C1 C6 1.5000 60.00 120.0 60.00 1.5000 -IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C3 O3T H3T 0.0000 0.00 270.0 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 240.0 0.00 0.0000 -IC C2 C4 *C3 O3T 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C1 *C2 C5' 0.0000 0.00 120.0 0.00 0.0000 -IC C2 O5' *C5' H51' 0.0000 0.00 120.0 0.00 0.0000 -IC C2 O5' *C5' H52' 0.0000 0.00 240.0 0.00 0.0000 -IC C5 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C4 *C5 C6 1.5000 0.00 120.0 60.00 1.5000 -IC C1 C5 *C6 H61 0.0000 60.00 120.0 0.00 0.0000 -IC C1 C5 *C6 H62 0.0000 60.00 240.0 0.00 0.0000 -IC C5' C2 C3 O3T 0.0000 0.00 150.0 0.00 0.0000 -IC O5' C5' C2 C3 0.0000 0.00 60.0 0.00 0.0000 -IC P O5' C5' C2 0.0 0.0 180.00 0.0 0.0 -IC O1P P O5' C5' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O5' C5' 0.0 0.0 60.0 0.0 0.0 -IC C5' O5' P O3' 0.0 0.0 180.0 0.0 0.0 -IC O5' P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC H31' C3' O3' P 0.0 0.0 60.0 0.0 0.0 -IC H32' C3' O3' P 0.0 0.0 -60.0 0.0 0.0 -IC H33' C3' O3' P 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -!toppar_all27_na_model.str - -RESI DMEP -1.00 ! C2H6O4P Dimethylphosphate -GROUP -ATOM P1 PG1 1.50 ! H11 -ATOM O3 OG2P1 -0.78 ! | -ATOM O4 OG2P1 -0.78 ! H13- C1-H12 -ATOM O1 OG303 -0.57 ! \ -ATOM O2 OG303 -0.57 ! O3 O1 -ATOM C1 CG331 -0.17 ! \\ / -ATOM H11 HGA3 0.09 ! (-) P1 -ATOM H12 HGA3 0.09 ! // \ -ATOM H13 HGA3 0.09 ! O4 O2 -ATOM C2 CG331 -0.17 ! / -ATOM H21 HGA3 0.09 ! H23-C2-H22 -ATOM H22 HGA3 0.09 ! | -ATOM H23 HGA3 0.09 ! H21 - -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 O2 C2 -BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 -! IC FOR THE g,g conformation (3-21G* opt. structure) -IC O3 P1 O1 C1 1.4723 107.31 000.0 117.79 1.4356 -IC O4 P1 O2 C2 1.4722 000.0 000.0 117.79 1.4357 -IC O1 P1 O2 C2 1.6343 000.0 73.8 117.79 1.4357 -IC O2 P1 O1 C1 1.6344 000.0 73.7 117.79 1.4356 -IC H11 C1 O1 P1 1.0827 107.8 174.8 117.79 1.6343 -IC H12 C1 O1 P1 1.0800 110.4 54.1 117.79 1.6343 -IC H13 C1 O1 P1 1.0848 110.7 294.3 117.79 1.6343 -IC H21 C2 O2 P1 1.0827 107.9 174.7 117.79 1.6344 -IC H22 C2 O2 P1 1.0800 110.4 54.1 117.79 1.6344 -IC H23 C2 O2 P1 1.0848 110.7 294.2 117.79 1.6344 - -RESI MP_0 0.00 ! CH5O4P Methylphosphate, neutral -GROUP -! atom order for molvib -ATOM C1 CG331 -0.17 -ATOM O1 OG303 -0.56 ! H11 -ATOM P1 PG0 1.50 ! | -ATOM O2 OG311 -0.62 ! H13--C1--H12 -ATOM O3 OG311 -0.62 ! | -ATOM O4 OG2P1 -0.64 ! O1 -ATOM H11 HGA3 0.09 ! | -ATOM H12 HGA3 0.09 ! O4==P1--O3 -ATOM H13 HGA3 0.09 ! | \ -ATOM H2 HGP1 0.42 ! O2 H3 -ATOM H3 HGP1 0.42 ! \ - ! H2 - -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 -BOND C1 H11 C1 H12 C1 H13 O2 H2 O3 H3 - -IC H11 C1 O1 P1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000 -IC H11 O1 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O1 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 -IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 P1 O2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC O1 P1 O3 H3 0.0000 0.00 180.00 0.00 0.0000 - -RESI MP_1 -1.00 ! CH4O4P Methylphosphate, anionic -GROUP -ATOM C1 CG331 -0.170 ! H11 -ATOM O1 OG303 -0.620 ! | -ATOM P1 PG1 1.500 ! H13--C1--H12 -ATOM O2 OG311 -0.670 ! | -ATOM O3 OG2P1 -0.820 ! O1 -ATOM O4 OG2P1 -0.820 ! | -ATOM H11 HGA3 0.090 ! O4==P1==O3 (-) -ATOM H12 HGA3 0.090 ! | -ATOM H13 HGA3 0.090 ! O2 -ATOM H2 HGP1 0.330 ! \ - ! H2 - -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 -BOND C1 H11 C1 H12 C1 H13 O2 H2 -IC P1 O1 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC O1 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC O1 H11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000 -IC O1 O2 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 -IC O1 O2 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 P1 O2 H2 0.0000 0.00 90.00 0.00 0.0000 ! asymm - -RESI MP_2 -2.00 ! CH3O4P Methylphosphate, dianionic -GROUP -ATOM P1 PG2 1.100 -ATOM O1 OG303 -0.400 ! H11 -ATOM O2 OG2P1 -0.900 ! | -ATOM O3 OG2P1 -0.900 ! H13--C1--H12 -ATOM O4 OG2P1 -0.900 ! | -GROUP ! O1 -ATOM C1 CG331 -0.270 ! | -ATOM H11 HGA3 0.090 ! (-) O4==P1==O3 (-) -ATOM H12 HGA3 0.090 ! || -ATOM H13 HGA3 0.090 ! O2 - -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 -BOND C1 H11 C1 H12 C1 H13 -IC P1 O1 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC O1 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC O1 H11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000 -IC O1 O2 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 -IC O1 O2 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 - -! below are residues and patches added for the 97/98 optimization -! and extension of the na all-atom parameters - -RESI THF 0.00 ! C4H8O tetrahydrofuran, for MOLVIB - -GROUP -ATOM O4' OG3C51 -0.40 ! H41' O4' H11' -ATOM C4' CG3C52 0.02 ! \ / \ / -ATOM C3' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM C2' CG3C52 -0.18 ! | | -ATOM C1' CG3C52 0.02 ! H31'--C3'--C2'--H21' -ATOM H11' HGA2 0.09 ! / \ -ATOM H12' HGA2 0.09 ! H32' H22' -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -ATOM H31' HGA2 0.09 -ATOM H32' HGA2 0.09 -ATOM H41' HGA2 0.09 -ATOM H42' HGA2 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H41' C4' H42' - -IC C1' O4' C4' C3' 0.0000 0.00 45.00 0.00 0.0000 -IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 -IC C4' O4' C1' C2' 0.0000 0.00 -45.00 0.00 0.0000 -IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 -IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 -IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 -IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 -IC C2' C4' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI THFM 0.00 ! C5H10O Methyl-tetrahydrofuran -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM C2' CG3C52 -0.18 -ATOM C3' CG3C52 -0.18 ! H52' H53' -ATOM C4' CG3C51 0.11 ! \ / -ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11' -ATOM H12' HGA2 0.09 ! \ / \ / -ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM H22' HGA2 0.09 ! | | -ATOM H31' HGA2 0.09 ! H31'--C3'--C2'--H21' -ATOM H32' HGA2 0.09 ! / \ -ATOM H42' HGA1 0.09 ! H32' H22' -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H42' C5' H51' C5' H52' C5' H53' - -IC C4' O4' C1' C2' 0.0000 0.00 45.00 0.00 0.0000 -IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 -IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 -IC O4' C1' C2' C3' 0.0000 0.00 -25.00 0.00 0.0000 -IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 -IC C4' C2' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 -IC C4' C2' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000 -IC C3' O4' *C4' C5' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 -IC O4' C4' C5' H51' 0.0000 0.00 180.00 0.00 0.0000 -IC H51' C4' *C5' H52' 0.0000 0.00 120.00 0.00 0.0000 -IC H51' C4' *C5' H53' 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI THFO 0.00 ! C4H8O2 3'-hydroxyl-tetrahydrofuran - ! Atom types for aliphatic hydrogens based on nucleotide -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM C2' CG3C52 -0.18 -ATOM C4' CG3C52 0.02 ! H41' O4' H11' -ATOM H11' HGA2 0.09 ! \ / \ / -ATOM H12' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -ATOM H41' HGA2 0.09 ! / \ -ATOM H42' HGA2 0.09 ! O3' H22' -GROUP ! | -ATOM C3' CG3C51 0.14 ! H32' -ATOM H31' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' -BOND C4' H42' O3' H32' -!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211 -PATC FIRS NONE LAST NONE - -RESI THFI 0.00 ! C7H10N2O imidazole analog with THF ring -! Sugar: transferred from thf; used for optimization of chi, therefore -! the sugar carbon atom types are not rigorously correct -! Atom types for aliphatic hydrogens based on nucleotide - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C51 0.11 ! Abs. config is arbitrary. -ATOM H12' HGA1 0.09 -ATOM C4' CG3C52 0.02 ! H41' O4' Imidazole -ATOM H41' HGA2 0.09 ! \ / \ / -ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12' -GROUP ! | | -ATOM C2' CG3C52 -0.18 ! H31'--C3'--C2'--H21' -ATOM H21' HGA2 0.09 ! / \ -ATOM H22' HGA2 0.09 ! H32' H22' -GROUP -ATOM C3' CG3C52 -0.18 -ATOM H31' HGA2 0.09 -ATOM H32' HGA2 0.09 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -ATOM CG CG2R51 -0.05 ! C1' HE1 -ATOM HG HGR52 0.09 ! \ / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / | -ATOM ND1 NG2R51 -0.04 ! HG-CG | -ATOM CE1 CG2R53 0.25 ! \ | -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 -BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H41' C4' H42' -BOND ND1 CE1 CE1 NE2 NE2 CD2 CD2 CG CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -! ic table for thfim, from Nicolas: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 -IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 -IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI THMI 0.00 ! C8H12N2O thf-ch3-imidazole -! C5' has been declared as CN8, and C3' as CN7, for compatibility -! with DNA, but these carbons are rigorously CG331 and CG321 respectively - -! Atom types for aliphatic hydrogens based on nucleotide - -GROUP ! Sugar: transferred from thf -ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons. -ATOM C1' CG3C51 0.11 ! Abs. config is arbitrary. -ATOM H12' HGA1 0.09 -ATOM C4' CG3C51 0.11 ! H52' H53' -ATOM H42' HGA1 0.09 ! \ / -GROUP ! H51'-C5' O4' Imidazole -ATOM C2' CG3C52 -0.18 ! \ / \ / -ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM H22' HGA2 0.09 ! | | -GROUP ! H31'--C3'--C2'--H21' -ATOM C3' CG3C52 -0.18 ! / \ -ATOM H31' HGA2 0.09 ! H32' H22' -ATOM H32' HGA2 0.09 -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -ATOM CG CG2R51 -0.05 ! C1' HE1 -ATOM HG HGR52 0.09 ! \ / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / || -ATOM ND1 NG2R51 -0.04 ! HG-CG || -ATOM CE1 CG2R53 0.25 ! \\ || -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 -BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H42' C4' C5' C5' H51' C5' H52' C5' H53' -BOND ND1 CE1 NE2 CD2 CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -DOUBLE CG CD2 CE1 NE2 - -! ic table for thfim, from Nicolas: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 -IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0 -IC H53' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 -IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI THFC 0.00 ! C5H10O2 THF-3'-OH-4'-CH3 - -! Atom types for aliphatic hydrogens based on nucleotide - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H52' H53' -ATOM C4' CG3C51 0.11 ! \ / -ATOM H42' HGA1 0.09 ! H51'-C5' O4' H11' -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -GROUP ! / \ -ATOM H31' HGA1 0.09 ! O3' H22' -ATOM C3' CG3C51 0.14 ! | -ATOM O3' OG311 -0.65 ! H32' -ATOM H32' HGP1 0.42 -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' -BOND C1' H11' C1' H12' -BOND C2' H21' C2' H22' -BOND C3' H31' -BOND C4' H42' -BOND C5' H51' C5' H52' C5' H53' -BOND O3' H32' - -IC C4' O4' C1' C2' 0.0000 0.00 180.00 0.00 0.0000 -IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 -IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 -IC C1' O4' C4' C3' 0.0000 0.00 180.00 0.00 0.0000 -IC C3' O4' *C4' C5' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 -IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 -IC C2' C4' *C3' O3' 0.0000 0.00 120.00 0.00 0.0000 -IC C2' C4' *C3' H31' 0.0000 0.00 -120.00 0.00 0.0000 -IC C4' C3' O3' H32' 0.0000 0.00 180.00 0.00 0.0000 -IC O4' C4' C5' H51' 0.0000 0.00 180.00 0.00 0.0000 -IC H51' C4' *C5' H52' 0.0000 0.00 120.00 0.00 0.0000 -IC H51' C4' *C5' H53' 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI TH5P -2.00 ! C5H9O5P 5'-phosphate-methyl-tetrahydrofuran (phosphate -2) - ! Atom types for aliphatic hydrogens based on nucleotide -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H1' HGA2 0.09 -ATOM H1'' HGA2 0.09 ! O1P (-2) -ATOM C4' CG3C51 0.11 ! || -ATOM H4'' HGA1 0.09 ! O2P==P==O2P -GROUP ! | -ATOM C2' CG3C52 -0.18 ! H5'' O5' -ATOM H2' HGA2 0.09 ! \ | -ATOM H2'' HGA2 0.09 ! H5'--C5' O4' H1' -GROUP ! \ / \ / -ATOM C3' CG3C52 -0.18 ! H4'--C4' C1'--H1'' -ATOM H3' HGA2 0.09 ! | | -ATOM H3'' HGA2 0.09 ! H3'--C3'--C2'--H2' -GROUP ! / \ -ATOM C5' CG321 -0.18 ! H3'' H2'' -ATOM H5' HGA2 0.09 -ATOM H5'' HGA2 0.09 -GROUP -ATOM O5' OG303 -0.40 -ATOM P PG2 1.10 -ATOM O1P OG2P1 -0.90 -ATOM O2P OG2P1 -0.90 -ATOM O3P OG2P1 -0.90 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' -BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' P P O1P -BOND P O2P P O3P -IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328 -IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200 -IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321 -IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416 -IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471 -IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200 -IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200 -IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321 -IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321 -IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416 -IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416 -IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471 -IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471 -IC H51' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416 -IC H52' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416 -IC O4' C4' C5' O5' 0.0 0.0 60.00 0.0 0.0 -IC C4' C5' O5' P 0.0 0.0 180.0 0.0 0.0 -IC C5' O5' P O1P 0.0 0.0 -60.0 0.0 0.0 -IC C5' O5' P O2P 0.0 0.0 180.0 0.0 0.0 -IC C5' O5' P O3P 0.0 0.0 60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TH5H 0.00 ! C5H10O2 5'-hydroxy-methyl-tetrahydrofuran (phosphate -2) - ! Atom types for aliphatic hydrogens based on nucleotide - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H1' HGA2 0.09 -ATOM H1'' HGA2 0.09 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H4'' HGA1 0.09 ! H5'' O5' -GROUP ! \ | -ATOM C2' CG3C52 -0.18 ! H5'--C5' O4' H1' -ATOM H2' HGA2 0.09 ! \ / \ / -ATOM H2'' HGA2 0.09 ! H4'--C4' C1'--H1'' -GROUP ! | | -ATOM C3' CG3C52 -0.18 ! H3'--C3'--C2'--H2' -ATOM H3' HGA2 0.09 ! / \ -ATOM H3'' HGA2 0.09 ! H3'' H2'' -GROUP -ATOM C5' CG321 0.05 -ATOM H5' HGA2 0.09 -ATOM H5'' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' -BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' H5T - -IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328 -IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200 -IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321 -IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416 -IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471 -IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200 -IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200 -IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321 -IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321 -IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416 -IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416 -IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471 -IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471 -IC H5' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416 -IC H5'' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416 -IC O4' C4' C5' O5' 0.0 0.0 60.00 0.0 0.0 -IC C4' C5' O5' H5T 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI T5PH -1.00 ! C5H10O5P 5'-phosphate-methyl-tetrahydrofuran (phosphate -1) - -! Atom types for aliphatic hydrogens based on nucleotide - -GROUP -ATOM C5' CG321 -0.08 ! Note: has 1 asymmetric carbon. -ATOM H5' HGA2 0.09 ! Abs. config is arbitrary. -ATOM H5'' HGA2 0.09 -ATOM O5' OG303 -0.62 ! O1P H5T -ATOM P PG1 1.50 ! || / -ATOM O1P OG2P1 -0.82 ! O2P==P==O3P -ATOM O2P OG2P1 -0.82 ! | -ATOM O3P OG311 -0.67 ! O5' -ATOM H5T HGP1 0.33 ! | -GROUP ! H5'' | -ATOM O4' OG3C51 -0.40 ! \ | -ATOM C1' CG3C52 0.02 ! H5'--C5' O4' H1' -ATOM H1' HGA2 0.09 ! \ / \ / -ATOM H1'' HGA2 0.09 ! H4'--C4' C1'--H1'' -ATOM C4' CG3C51 0.11 ! | | -ATOM H4'' HGA1 0.09 ! H3'--C3'--C2'--H2' -GROUP ! / \ -ATOM C2' CG3C52 -0.18 ! H3'' H2'' -ATOM H2' HGA2 0.09 -ATOM H2'' HGA2 0.09 -GROUP -ATOM C3' CG3C52 -0.18 -ATOM H3' HGA2 0.09 -ATOM H3'' HGA2 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C1' H1' C1' H1'' C2' H2' C2' H2'' C3' H3' C3' H3'' -BOND C4' H4'' C5' H5' C5' H5'' C5' O5' O5' P P O1P -BOND P O2P P O3P O3P H5T -IC C4' O4' C1' C2' 1.4416 109.61 0.45 106.74 1.5328 -IC O4' C1' C2' C3' 1.4471 106.74 -21.92 103.38 1.5200 -IC C1' C2' C3' C4' 1.5328 103.38 33.49 102.18 1.5321 -IC C2' C3' C4' O4' 1.5200 102.18 -34.11 105.43 1.4416 -IC C3' C4' O4' C1' 1.5321 105.43 21.23 109.61 1.4471 -IC H1' C1' C2' C3' 1.1099 113.03 -141.96 103.38 1.5200 -IC H1'' C1' C2' C3' 1.1111 111.16 93.50 103.38 1.5200 -IC H2' C2' C3' C4' 1.1135 109.13 -81.76 102.18 1.5321 -IC H2'' C2' C3' C4' 1.1076 113.49 155.97 102.18 1.5321 -IC H3' C3' C4' O4' 1.1127 108.68 81.68 105.43 1.4416 -IC H3'' C3' C4' O4' 1.1069 112.41 -156.66 105.43 1.4416 -IC H4'' C4' O4' C1' 1.1127 106.71 -95.75 109.61 1.4471 -IC C5' C4' O4' C1' 1.5325 108.43 144.82 109.61 1.4471 -IC H51' C5' C4' O4' 1.1092 110.48 180.00 108.43 1.4416 -IC H52' C5' C4' O4' 1.1104 110.01 -60.00 108.43 1.4416 -IC O4' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0 -IC O4' C4' C5' H5' 0.0 0.0 180.0 0.0 0.0 -IC O4' C4' C5' H5'' 0.0 0.0 -60.0 0.0 0.0 -IC C4' C5' O5' P 0.0 0.0 180.0 0.0 0.0 -IC C5' O5' P O1P 0.0 0.0 -60.0 0.0 0.0 -IC C5' O5' P O2P 0.0 0.0 180.0 0.0 0.0 -IC C5' O5' P O3P 0.0 0.0 60.0 0.0 0.0 -IC O5' P O3P H5T 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TH3P -2.00 ! C4H7O5P 3'phosphate-hydroxyl-tetrahydrofuran (phosphate -2) - ! used to fit epsilon - -! Atom types for aliphatic hydrogens based on nucleotide - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H41' O4' H11' -ATOM C4' CG3C52 0.02 ! \ / \ / -ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM H42' HGA2 0.09 ! | | -GROUP ! H31'--C3'--C2'--H21' -ATOM C2' CG3C52 -0.18 ! / \ -ATOM H21' HGA2 0.09 ! O3' H22' -ATOM H22' HGA2 0.09 ! | -GROUP ! O1P==P==O2P -ATOM C3' CG3C51 -0.09 ! || -ATOM H31' HGA1 0.09 ! O3P (-2) -GROUP -ATOM O3' OG303 -0.40 -ATOM P PG2 1.10 -ATOM O1P OG2P1 -0.90 -ATOM O2P OG2P1 -0.90 -ATOM O3P OG2P1 -0.90 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' -BOND C4' H42' O3' P P O1P P O2P P O3P -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI T3PH -1.00 ! C4H8O5P monoanionic 3'phosphate-tetrahydrofuran - ! used to fit epsilon - -! Atom types for aliphatic hydrogens based on nucleotide - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H41' O4' H11' -ATOM C4' CG3C52 0.02 ! \ / \ / -ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM H42' HGA2 0.09 ! | | -GROUP ! H31'--C3'--C2'--H21' -ATOM C2' CG3C52 -0.18 ! / \ -ATOM H21' HGA2 0.09 ! O3' H22' -ATOM H22' HGA2 0.09 ! | -GROUP ! O1P==P==O2P -ATOM C3' CG3C51 0.01 ! | -ATOM H31' HGA1 0.09 ! O3T (-1) -ATOM O3' OG303 -0.62 ! \ -ATOM P PG1 1.50 ! H3T -ATOM O1P OG2P1 -0.82 -ATOM O2P OG2P1 -0.82 -ATOM O3T OG311 -0.67 -ATOM H3T HGP1 0.33 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' -BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI R3PH -1.00 ! C4H8O6P monoanionic 3'phosphate-tetrahydrofuran - ! with O2' hydroxyl. Used to fit C2'-O2' torsion in RNA - -! Atom types for aliphatic hydrogens based on RNA nucleotide - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H41' O4' H11' -ATOM C4' CG3C52 0.02 ! \ / \ / -ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM H42' HGA2 0.09 ! | | -GROUP ! H31'--C3'--C2'--H21' -ATOM C2' CG3C51 0.14 ! / \ -ATOM H21' HGA1 0.09 ! O3' O2' -ATOM O2' OG311 -0.65 ! | | -ATOM H22' HGP1 0.42 ! O1P==P==O2P H22' -GROUP ! | -ATOM C3' CG3C51 0.01 ! O3T (-1) -ATOM H31' HGA1 0.09 ! \ -ATOM O3' OG303 -0.62 ! H3T -ATOM P PG1 1.50 -ATOM O1P OG2P1 -0.82 -ATOM O2P OG2P1 -0.82 -ATOM O3T OG311 -0.67 -ATOM H3T HGP1 0.33 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H21' C2' O2' O2' H22' C3' H31' C4' H41' -BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC O2' C2' C3' C4' 1.0822 110.88 283.41 100.86 1.5211 -IC H22' O2' C2' C3' 1.0822 110.88 0.00 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI A3PH -1.00 ! C4H8O6P monoanionic 3'phosphate-tetrahydrofuran - ! with O2' hydroxyl in an arabinose (beta) conformation. - -! The furanose ring contains atom type CG311 , specific of arabinose - -GROUP -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C52 0.02 -ATOM H11' HGA2 0.09 ! H41' O4' H11' -ATOM H12' HGA2 0.09 ! \ / \ / -ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' -ATOM H41' HGA2 0.09 ! | | -ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21' -GROUP ! / \ -ATOM C2' CG3C51 0.14 ! O3' O2' O2' is beta -ATOM H22' HGA1 0.09 ! | | -ATOM O2' OG311 -0.65 ! O1P==P==O2P H22' -ATOM H21' HGP1 0.42 ! | -GROUP ! O3T (-1) -ATOM C3' CG3C51 0.01 ! \ -ATOM H31' HGA1 0.09 ! H3T -ATOM O3' OG303 -0.62 -ATOM P PG1 1.50 -ATOM O1P OG2P1 -0.82 -ATOM O2P OG2P1 -0.82 -ATOM O3T OG311 -0.67 -ATOM H3T HGP1 0.33 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H22' C2' O2' O2' H21' C3' H31' C4' H41' -BOND C4' H42' O3' P P O1P P O2P P O3T O3T H3T -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H22' C2' C3' C4' 1.0822 110.88 283.41 100.86 1.5211 -IC O2' C2' C3' C4' 1.0846 110.65 120.00 100.86 1.5211 -IC H21' O2' C2' C3' 1.0822 110.88 120.00 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -IC O3T P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC H3T O3T P O3' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI T3PM -1.00 ! C5H10O5P 3'phosphate-hydroxyl-tetrahydrofuran (phosphate -1) - ! capped with a methyl group. This is to investigate the differences - ! between BI and BII forms of DNA - ! C3T is defined as CG321 to miminck DNA -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 1 asymmetric carbon. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H41' O4' H11' -ATOM C4' CG3C52 0.02 ! \ / \ / -ATOM H41' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM H42' HGA2 0.09 ! | | -GROUP ! H31'--C3'--C2'--H21' -ATOM C2' CG3C52 -0.18 ! / \ -ATOM H21' HGA2 0.09 ! O3' H22' -ATOM H22' HGA2 0.09 ! | -GROUP ! O1P==P==O2P -ATOM C3' CG3C51 0.01 ! | -ATOM H31' HGA1 0.09 ! O3T (-1) -GROUP ! \ -ATOM O3' OG303 -0.57 ! C3T--H3T3 -ATOM P PG1 1.50 ! / \ -ATOM O1P OG2P1 -0.78 ! H3T1 H3T2 -ATOM O2P OG2P1 -0.78 -ATOM O3T OG303 -0.57 -ATOM C3T CG331 -0.17 -ATOM H3T1 HGA3 0.09 -ATOM H3T2 HGA3 0.09 -ATOM H3T3 HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H41' -BOND C4' H42' O3' P P O1P P O2P P O3T O3T C3T -BOND C3T H3T1 C3T H3T2 C3T H3T3 -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0000 000.00 180.00 000.00 0.0000 -IC C3' O3' P O3T 0.0000 000.00 -95.22 000.00 0.0000 -IC O3T O3' *P O1P 0.0000 000.00 -115.82 000.00 0.0000 -IC O3T O3' *P O2P 0.0000 000.00 115.90 000.00 0.0000 -IC C3T O3T P O3' 0.0000 000.00 -46.90 000.00 0.0000 -IC H3T1 C3T O3T P 0.0000 000.00 180.00 000.00 0.0000 -IC H3T2 C3T O3T P 0.0000 000.00 60.00 000.00 0.0000 -IC H3T3 C3T O3T P 0.0000 000.00 -60.00 000.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI TM3P -2.00 ! C5H9O5P 4'-methyl,3'-phosphate tetrahydrofuran (phosphate -2) - -! This is the DNA version (the RNA version is RM3P, see below) - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H52' H53' -ATOM C4' CG3C51 0.11 ! \ / -ATOM H42' HGA1 0.09 ! H51'-C5' O4' H11' -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -GROUP ! / \ -ATOM C3' CG3C51 -0.09 ! O3' H22' -ATOM H31' HGA1 0.09 ! | -GROUP ! O1P==P==O2P -ATOM O3' OG303 -0.40 ! || -ATOM P PG2 1.10 ! O3P (-2) -ATOM O1P OG2P1 -0.90 -ATOM O2P OG2P1 -0.90 -ATOM O3P OG2P1 -0.90 -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND O3' P P O1P P O2P P O3P -BOND C4' C5' C5' H51' C5' H52' C5' H53' -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 -IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 -IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI RM3P -2.00 ! C5H9O5P 4'-methyl,3'-phosphate tetrahydrofuran (phosphate -2) - -! This is the RNA version of TM3P: NOTE that it does NOT have a 2'hydroxyl to -! allow for the determination of the influence of the ring dihedrals on the -! sugar puckering energetics in the absence of the 2' hydroxyl - -GROUP -ATOM O4' OG3C51 -0.40 ! Note: has 2 asymmetric carbons. -ATOM C1' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 -ATOM C4' CG3C51 0.11 -ATOM H42' HGA1 0.09 -GROUP -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP -ATOM C3' CG3C51 -0.09 -ATOM H31' HGA1 0.09 -GROUP -ATOM O3' OG303 -0.40 -ATOM P PG2 1.10 -ATOM O1P OG2P1 -0.90 -ATOM O2P OG2P1 -0.90 -ATOM O3P OG2P1 -0.90 -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND O3' P P O1P P O2P P O3P -BOND C4' C5' C5' H51' C5' H52' C5' H53' -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 -IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 -IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI T2FU -2.00 ! C4H6FO5P THF with PO3 on c3, F (beta, up) on c2 -GROUP ! Charges by analogy -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C52 0.05 ! Note: has 2 asymmetric carbons. -ATOM C4' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H41' O4' H11' -ATOM H41' HGA2 0.09 ! \ / \ / -ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM C2' CG3C51 0.05 ! | | -ATOM H22' HGA6 0.11 ! H31'--C3'--C2'--F2' (beta) -ATOM F2' FGA1 -0.22 ! / \ -ATOM C3' CG3C51 -0.06 ! O3' H22' -ATOM H31' HGA1 0.09 ! | -GROUP ! O1P==P==O2P -ATOM O3' OG303 -0.40 ! || -ATOM P PG2 1.10 ! O3P (-2) -ATOM O1P OG2P1 -0.90 -ATOM O2P OG2P1 -0.90 -ATOM O3P OG2P1 -0.90 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' F2' C2' H22' C3' H31' C4' H41' -BOND C4' H42' O3' P P O1P P O2P P O3P -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC F2' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TMFU -2.00 ! C5H8FO5P THF with ch3 on c4', opo3 on c3', F (beta, up) on c2' -GROUP ! Charges by analogy -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C52 0.05 ! Note: has 3 asymmetric carbons. -ATOM H11' HGA2 0.09 ! Abs. config is arbitrary. -ATOM H12' HGA2 0.09 -ATOM C4' CG3C51 0.11 ! H52' H53' -ATOM H42' HGA1 0.09 ! \ / -ATOM C2' CG3C51 0.05 ! H51'-C5' O4' H11' -ATOM H22' HGA6 0.11 ! \ / \ / -ATOM F2' FGA1 -0.22 ! H42'--C4' C1'--H12' -ATOM C3' CG3C51 -0.06 ! | | -ATOM H31' HGA1 0.09 ! H31'--C3'--C2'--F2' (beta) -GROUP ! / \ -ATOM O3' OG303 -0.40 ! O3' H22' -ATOM P PG2 1.10 ! | -ATOM O1P OG2P1 -0.90 ! O1P==P==O2P -ATOM O2P OG2P1 -0.90 ! || -ATOM O3P OG2P1 -0.90 ! O3P (-2) -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H11' C1' H12' -BOND C2' H22' C2' F2' -BOND C3' O3' C3' H31' -BOND O3' P P O1P P O2P P O3P -BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' -! The following IC table is a guess from thfohch3 (Nicolas): -IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0 -IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0 -IC F2' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 180.00 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.00 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 -60.00 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0 -IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0 - -PATC FIRS NONE LAST NONE - -RESI T2FD -2.00 ! C4H6FO5P THF with PO3 on c3, F (alpha, down) on c2 -GROUP ! Charges by analogy -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C52 0.05 ! Note: has 2 asymmetric carbons. -ATOM C4' CG3C52 0.02 ! Abs. config is arbitrary. -ATOM H11' HGA2 0.09 -ATOM H12' HGA2 0.09 ! H41' O4' H11' -ATOM H41' HGA2 0.09 ! \ / \ / -ATOM H42' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM C2' CG3C51 0.05 ! | | -ATOM H21' HGA6 0.11 ! H31'--C3'--C2'--F2' (beta) -ATOM F2' FGA1 -0.22 ! / \ -ATOM C3' CG3C51 -0.06 ! O3' H22' -ATOM H31' HGA1 0.09 ! | -GROUP ! O1P==P==O2P -ATOM O3' OG303 -0.40 ! || -ATOM P PG2 1.10 ! O3P (-2) -ATOM O1P OG2P1 -0.90 -ATOM O2P OG2P1 -0.90 -ATOM O3P OG2P1 -0.90 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' F2' C2' H21' C3' H31' C4' H41' -BOND C4' H42' O3' P P O1P P O2P P O3P -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC F2' C2' C3' C4' 1.0846 110.65 -148.45 100.86 1.5211 -IC H21' C2' C3' C4' 1.0822 110.88 91.68 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TMFD -2.00 ! C5H8FO5P Flourine on C2' (alpha, down) with ch3 on c4', opo3 on c3', oh on c2' -GROUP ! Charges by analogy -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C52 0.05 ! Note: has 3 asymmetric carbons. -ATOM H11' HGA2 0.09 ! Abs. config is arbitrary. -ATOM H12' HGA2 0.09 -ATOM C4' CG3C51 0.11 ! H52' H53' -ATOM H42' HGA1 0.09 ! \ / -ATOM C2' CG3C51 0.05 ! H51'-C5' O4' H11' -ATOM H21' HGA6 0.11 ! \ / \ / -ATOM F2' FGA1 -0.22 ! H42'--C4' C1'--H12' -ATOM C3' CG3C51 -0.06 ! | | -ATOM H31' HGA1 0.09 ! H31'--C3'--C2'--F2' (beta) -GROUP ! / \ -ATOM O3' OG303 -0.40 ! O3' H22' -ATOM P PG2 1.10 ! | -ATOM O1P OG2P1 -0.90 ! O1P==P==O2P -ATOM O2P OG2P1 -0.90 ! || -ATOM O3P OG2P1 -0.90 ! O3P (-2) -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H11' C1' H12' -BOND C2' F2' C2' H21' -BOND C3' O3' C3' H31' -BOND O3' P P O1P P O2P P O3P -BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' -! The following IC table is a guess from thfohch3 (Nicolas): -IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0 -IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0 -IC F2' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 180.00 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.00 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 -60.00 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0 -IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI ARMO 0.00 ! C5H10O3 ribose, thfch3ohoh, with the c2' hydroxyl in the beta configuration -GROUP -ATOM O4' OG3C51 -0.40 ! H52' H53' -ATOM C1' CG3C52 0.02 ! \ / -ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11' -ATOM H12' HGA2 0.09 ! \ / \ / -ATOM C4' CG3C51 0.11 ! H42'--C4' C1'--H12' -ATOM H42' HGA1 0.09 ! | | -GROUP ! H31'--C3'--C2'--H21' -ATOM C2' CG3C51 0.14 ! / \ -ATOM H22' HGA1 0.09 ! O3' O2' -ATOM O2' OG311 -0.65 ! | | (beta) -ATOM H21' HGP1 0.42 ! H32' H22' -GROUP -ATOM C3' CG3C51 0.14 -ATOM H31' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H11' C1' H12' -BOND C2' O2' C2' H22' O2' H21' -BOND C3' O3' O3' H32' C3' H31' -BOND C4' C5' C5' H51' C5' H52' C5' H53' C4' H42' - -! The following IC table is a guess from thfohch3 (Nicolas): -IC C1' C2' C3' C4' 0.0 0.0 330.81 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 39.77 0.0 0.0 -IC H11' C1' C2' C3' 0.0 0.0 129.38 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 251.29 0.0 0.0 -IC O2' C2' C3' C4' 0.0 0.0 89.74 0.0 0.0 -IC H21' O2' C2' C3' 0.0 0.0 90.00 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 209.60 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 161.48 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 280.72 0.0 0.0 -IC H32' O3' C3' C4' 0.0 0.0 44.72 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 87.60 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 176.37 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 56.84 0.0 0.0 -IC H53' C5' C4' O4' 0.0 0.0 297.06 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 207.55 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI THFA 0.00 ! C8H12N2O2 THF-OH-CH3-IM -GROUP ! Note: has 3 asymmetric carbons. -ATOM O4' OG3C51 -0.40 ! Abs. config is arbitrary. -ATOM C4' CG3C51 0.11 -ATOM H42' HGA1 0.09 ! H52' H53' -ATOM C1' CG3C51 0.11 ! \ / -ATOM H12' HGA1 0.09 ! H51'-C5' O4' Imidazole -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -GROUP ! / \ -ATOM H31' HGA1 0.09 ! O3' H22' -ATOM C3' CG3C51 0.14 ! | -ATOM O3' OG311 -0.65 ! H32' -ATOM H32' HGP1 0.42 -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -ATOM CG CG2R51 -0.05 ! C1' HE1 -ATOM HG HGR52 0.09 ! \ / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / || -ATOM ND1 NG2R51 -0.04 ! HG-CG || -ATOM CE1 CG2R53 0.25 ! \\ || -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' H53' -BOND O3' H32' -BOND C1' ND1 ND1 CE1 NE2 CD2 CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -DOUBLE CG CD2 CE1 NE2 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 -IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -59.66 0.0 0.0 -IC H53' C5' C4' O4' 0.0 0.0 59.68 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI ARAO 0.00 ! C4H8O3 arabinose sugar, oh alpha on c3', oh beta on c2' -GROUP -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C52 0.02 -ATOM H11' HGA2 0.09 ! H41' O4' H11' -ATOM H12' HGA2 0.09 ! \ / \ / -ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' -ATOM H41' HGA2 0.09 ! | | -ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21' -GROUP ! / \ -ATOM C2' CG3C51 0.14 ! O3' O2' -ATOM H22' HGA1 0.09 ! | | (beta) -ATOM O2' OG311 -0.65 ! H32' H22' -ATOM H21' HGP1 0.42 -GROUP -ATOM C3' CG3C51 0.14 -ATOM H31' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' O2' C2' H22' C3' H31' C4' H41' -BOND C4' H42' O2' H21' O3' H32' -!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC O2' C2' C3' C4' 0.0000 0.00 91.68 0.0000 0.0000 -IC H21' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211 -PATC FIRS NONE LAST NONE - -RESI ARIM 0.00 ! C7H10N2O2 arabinose sugar with imidazole - ! transferred from thf -GROUP -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C51 0.11 ! H41' O4' Imidazole -ATOM H12' HGA1 0.09 ! \ / \ / -ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' -ATOM H41' HGA2 0.09 ! | | -ATOM H42' HGA2 0.09 ! H31'--C3'--C2'--H21' -GROUP ! / \ -ATOM C3' CG3C52 -0.18 ! H32' O2' -ATOM H31' HGA2 0.09 ! | (beta) -ATOM H32' HGA2 0.09 ! H22' -GROUP -ATOM C2' CG3C51 0.14 -ATOM H22' HGA1 0.09 -ATOM O2' OG311 -0.65 -ATOM H21' HGP1 0.42 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -ATOM CG CG2R51 -0.05 ! C1' HE1 -ATOM HG HGR52 0.09 ! \ / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / || -ATOM ND1 NG2R51 -0.04 ! HG-CG || -ATOM CE1 CG2R53 0.25 ! \\ || -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C1' ND1 -BOND C2' O2' C1' H12' C2' H22' C3' H31' C3' H32' O2' H21' -BOND C4' H41' C4' H42' -BOND ND1 CE1 NE2 CD2 CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -DOUBLE CG CD2 CE1 NE2 -! ic table for thfim, from Nicolas: -IC C1' C2' C3' C4' 1.532 101.886 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC O2' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H21' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 -IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 -IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI AR3P -2.00 ! C4H7O6P arabinose sugar with phosphate on 3' (phosphate -2) -GROUP -ATOM O4' OG3C51 -0.40 ! H41' O4' H11' -ATOM C1' CG3C52 0.02 ! \ / \ / -ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' -ATOM H11' HGA2 0.09 ! | | -ATOM H12' HGA2 0.09 ! H31'--C3'--C2'--H22' (alpha) -ATOM H41' HGA2 0.09 ! / \ -ATOM H42' HGA2 0.09 ! O3' O2' -GROUP ! | | -ATOM C2' CG3C51 0.14 ! O1P==P==O2P H21' -ATOM H22' HGA1 0.09 ! || -ATOM O2' OG311 -0.65 ! O3P (-2) -ATOM H21' HGP1 0.42 -GROUP -ATOM C3' CG3C51 -0.09 -ATOM H31' HGA1 0.09 -GROUP -ATOM O3' OG303 -0.40 -ATOM P PG2 1.10 -ATOM O1P OG2P1 -0.90 -ATOM O2P OG2P1 -0.90 -ATOM O3P OG2P1 -0.90 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' O2' C2' H22' C3' H31' C4' H41' -BOND C4' H42' O2' H21' O3' P P O1P P O2P P O3P -IC C4' O4' C1' C2' 1.4055 108.09 6.07 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 -25.13 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 33.40 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 -30.20 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 14.98 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 91.77 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -144.31 103.11 1.5346 -IC O2' C2' C3' C4' 1.0846 110.65 152.51 100.86 1.5211 -IC H21' O2' C2' C3' 0.0 0.0 60.0 0.0 0.0 -IC H22' C2' C3' C4' 1.0822 110.88 -84.13 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 87.99 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 136.35 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -102.74 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -151.73 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI RIBO 0.00 ! C4H8O3 ribose, both c2' and c3' hydroxyls are alpha -GROUP -ATOM O4' OG3C51 -0.40 ! H41' O4' H11' -ATOM C1' CG3C52 0.02 ! \ / \ / -ATOM C4' CG3C52 0.02 ! H42'--C4' C1'--H12' -ATOM H11' HGA2 0.09 ! | | -ATOM H12' HGA2 0.09 ! H31'--C3'--C2'--H22' -ATOM H41' HGA2 0.09 ! / \ -ATOM H42' HGA2 0.09 ! O3' O2' -GROUP ! | | -ATOM C2' CG3C51 0.14 ! H32' H21' -ATOM H21' HGA1 0.09 -ATOM O2' OG311 -0.65 -ATOM H22' HGP1 0.42 -GROUP -ATOM C3' CG3C51 0.14 -ATOM H31' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' O2' C2' H21' C3' H31' C4' H41' -BOND C4' H42' O2' H22' O3' H32' -!Nicolas: the following IC are for thf-oh as optimized via ab initio calculations -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC O2' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H22' O2' C2' C3' 0.0 0.0 -60.0 0.0 0.0 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC H41' C4' O4' C1' 1.0891 110.89 77.76 108.09 1.4127 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC H32' O3' C3' C4' 0.9492 108.72 44.80 110.98 1.5211 -PATC FIRS NONE LAST NONE - -RESI TMPM -1.00 ! C6H12O5P 4'-methyl,3'-methylphosphate tetrahydrofuran (phosphate -1) - !charges corrected by adm jr. 9/98 -GROUP -ATOM O4' OG3C51 -0.40 ! H52' H53' -ATOM C1' CG3C52 0.02 ! \ / -ATOM H11' HGA2 0.09 ! H51'-C5' O4' H11' -ATOM H12' HGA2 0.09 ! \ / \ / -ATOM C4' CG3C51 0.11 ! H42'--C4' C1'--H12' -ATOM H42' HGA1 0.09 ! | | -GROUP ! H31'--C3'--C2'--H21' -ATOM C2' CG3C52 -0.18 ! / \ -ATOM H21' HGA2 0.09 ! O3' H22' -ATOM H22' HGA2 0.09 ! | -GROUP ! O1P==P==O2P -ATOM C3' CG3C51 0.01 ! | -ATOM H31' HGA1 0.09 ! O3P (-1) -GROUP ! \ -ATOM O3' OG303 -0.57 ! C3T--H3T3 -ATOM P PG1 1.50 ! / \ -ATOM O1P OG2P1 -0.78 ! H3T1 H3T2 -ATOM O2P OG2P1 -0.78 -ATOM O3P OG303 -0.57 -ATOM C3T CG331 -0.17 -ATOM H3T1 HGA3 0.09 -ATOM H3T2 HGA3 0.09 -ATOM H3T3 HGA3 0.09 -GROUP -ATOM C5' CG331 -0.27 -ATOM H51' HGA3 0.09 -ATOM H52' HGA3 0.09 -ATOM H53' HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H11' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND O3' P P O1P P O2P P O3P -BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 -BOND C4' C5' C5' H51' C5' H52' C5' H53' -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H11' C1' C2' C3' 1.0856 111.62 123.53 103.11 1.5346 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 -IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 -IC H53' C5' C4' O4' 0.0 0.0 60.0 0.0 0.0 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0 -IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0 -IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0 -IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TADE 0.00 ! C9H11N5O thf with adenine - ! Atom types for aliphatic atoms based on nucleotide - ! atom order consistent with 9-m-ade -GROUP -ATOM C5 CG2RC0 0.28 ! H61 H62 -ATOM N7 NG2R50 -0.71 ! \ / -ATOM C8 CG2R53 0.34 ! N6 -ATOM H8 HGR52 0.12 ! | -ATOM N9 NG2R51 -0.05 ! C6 -ATOM N1 NG2R62 -0.74 ! // \ -ATOM C2 CG2R64 0.50 ! N1 C5--N7\\ -ATOM H2 HGR62 0.13 ! | || C8-H8 -ATOM N3 NG2R62 -0.75 ! C2 C4--N9/ -ATOM C4 CG2RC0 0.43 ! / \\ / \ -ATOM C6 CG2R64 0.46 ! H2 N3 \ -ATOM N6 NG2S3 -0.77 ! \ -ATOM H61 HGP4 0.38 ! \ -ATOM H62 HGP4 0.38 ! \ -ATOM O4' OG3C51 -0.40 ! H42' O4' \ -ATOM C1' CG3C51 0.11 ! \ / \ \ -ATOM H12' HGA1 0.09 ! H41'-C4' C1' -ATOM C4' CG3C52 0.02 ! \ / \ -ATOM H41' HGA2 0.09 ! H31'--C3'--C2' H12' -ATOM H42' HGA2 0.09 ! / / \ -GROUP ! H32' H21' H22' -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP -ATOM C3' CG3C52 -0.18 -ATOM H31' HGA2 0.09 -ATOM H32' HGA2 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H41' C4' H42' -BOND C1' N9 -BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 -DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 -! ic table for thfim, from Nicolas: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 -IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 180.2 125.59 1.3783 !chi -IC C1' C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TCYT 0.00 ! C8H11N3O2 THF with cytosine - ! Atom types for aliphatic atoms based on nucleotide - !atom order to be consistent with 1-m-cyt -GROUP -ATOM N1 NG2R61 -0.13 -ATOM C6 CG2R62 0.05 ! H42 H41 -ATOM H6 HGR62 0.17 ! \ / -ATOM C2 CG2R63 0.52 ! N4 -ATOM O2 OG2D4 -0.49 ! | -ATOM N3 NG2R62 -0.66 ! C4 -ATOM C4 CG2R64 0.65 ! / \\ -ATOM N4 NG2S3 -0.75 ! H5-C5 N3 -ATOM H41 HGP4 0.37 ! || | -ATOM H42 HGP4 0.33 ! H6-C6 C2 -ATOM C5 CG2R62 -0.13 ! \ / \\ -ATOM H5 HGR62 0.07 ! N1 O2 -ATOM O4' OG3C51 -0.40 ! \ -ATOM C1' CG3C51 0.11 ! \ -ATOM H12' HGA1 0.09 ! \ -ATOM C4' CG3C52 0.02 ! H42' O4' \ -ATOM H41' HGA2 0.09 ! \ / \ \ -ATOM H42' HGA2 0.09 ! H41'-C4' C1' -GROUP ! \ / \ -ATOM C2' CG3C52 -0.18 ! H31'--C3'--C2' H12' -ATOM H21' HGA2 0.09 ! / / \ -ATOM H22' HGA2 0.09 ! H32' H21' H22' -GROUP -ATOM C3' CG3C52 -0.18 -ATOM H31' HGA2 0.09 -ATOM H32' HGA2 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H41' C4' H42' -BOND C1' N1 -BOND N1 C2 N1 C6 C4 N4 N4 H41 N4 H42 -BOND C2 N3 C4 C5 C5 H5 C6 H6 -DOUBLE C2 O2 C5 C6 N3 C4 -IMPR C4 C5 N3 N4 -IMPR C2 N1 N3 O2 -IMPR N4 H42 H41 C4 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 -IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 -IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 -IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 -IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 -IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 -IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 -IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 -IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -! ic table for thfim, from Nicolas: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 -IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 -IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 -IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 -IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 -IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 -IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 -IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 -IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 -IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TGUA 0.00 ! C9H11N5O2 thf with guanine - ! Atom types for aliphatic atoms based on nucleotide - ! atom order consistent with 9-m-gua -GROUP -ATOM N9 NG2R51 -0.02 ! O6 -ATOM C4 CG2RC0 0.26 ! || -ATOM N3 NG2R62 -0.74 ! C6 -ATOM C2 CG2R64 0.75 ! / \ -ATOM N1 NG2R61 -0.34 ! H1-N1 C5--N7\\ -ATOM H1 HGP1 0.26 ! | || C8-H8 -ATOM N2 NG2S3 -0.68 ! C2 C4--N9/ -ATOM H21 HGP4 0.32 ! / \\ / \ -ATOM H22 HGP4 0.35 ! H21-N2 N3 \ -ATOM C6 CG2R63 0.54 ! | \ -ATOM O6 OG2D4 -0.51 ! H22 \ -ATOM C5 CG2RC0 0.00 ! \ -ATOM N7 NG2R50 -0.60 ! H42' O4' \ -ATOM C8 CG2R53 0.25 ! \ / \ \ -ATOM H8 HGR52 0.16 ! H41'-C4' C1' -ATOM O4' OG3C51 -0.40 ! \ / \ -ATOM C1' CG3C51 0.11 ! H31'--C3'--C2' H12' -ATOM H12' HGA1 0.09 ! / / \ -ATOM C4' CG3C52 0.02 ! H32' H21' H22' -ATOM H41' HGA2 0.09 -ATOM H42' HGA2 0.09 -GROUP -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP -ATOM C3' CG3C52 -0.18 -ATOM H31' HGA2 0.09 -ATOM H32' HGA2 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H41' C4' H42' -BOND C1' N9 -BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 -DOUBLE C2 N3 C4 C5 N7 C8 C6 O6 -IMPR C2 N1 N3 N2 -IMPR N2 H22 H21 C2 -IMPR C6 C5 N1 O6 -! ic table for thfim, from Nicolas: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 -IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 -IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 -IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 -IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 -IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 -IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 -IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 -IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 -IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 -IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 -IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 -IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TTHY 0.00 ! C9H12N2O3 THF with thymine on C1' - ! Atom type for N1 changed from NN2 to NN2B, to adjust - ! chi in thymine independantly of cytosine. - ! Atom types for aliphatic atoms based on nucleotide - ! atom order consistent with 1-m-thy -GROUP -ATOM N1 NG2R61 -0.34 ! H51 O4 -ATOM C6 CG2R62 0.17 ! | || -ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 -ATOM C2 CG2R63 0.51 ! | \ / \ / -ATOM O2 OG2D4 -0.41 ! H53 C5 N3 -ATOM N3 NG2R61 -0.46 ! || | -ATOM H3 HGP1 0.36 ! H6-C6 C2 -ATOM C4 CG2R63 0.50 ! \ / \\ -ATOM O4 OG2D4 -0.45 ! N1 O2 -ATOM C5 CG2R62 -0.15 ! \ -ATOM C5M CG331 -0.11 ! \ -ATOM H51 HGA3 0.07 ! \ -ATOM H52 HGA3 0.07 ! H42' O4' \ -ATOM H53 HGA3 0.07 ! \ / \ \ -ATOM O4' OG3C51 -0.40 ! H41'-C4' C1' -ATOM C1' CG3C51 0.11 ! \ / \ -ATOM H12' HGA1 0.09 ! H31'--C3'--C2' H12' -ATOM C4' CG3C52 0.02 ! / / \ -ATOM H41' HGA2 0.09 ! H32' H21' H22' -ATOM H42' HGA2 0.09 -GROUP -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP -ATOM C3' CG3C52 -0.18 -ATOM H31' HGA2 0.09 -ATOM H32' HGA2 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H41' C4' H42' -BOND C1' N1 -BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 -BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 -DOUBLE C2 O2 C4 O4 C5 C6 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 -! ic table for thfim, from Nicolas: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 -IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi -IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 -IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 -IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 -IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 -IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 -IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 -IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 -IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI TURA 0.00 ! C8H10N2O3 THF with uracil on C1' - ! Atom type for N1 changed from NN2 to NN2B, in order to adjust - ! chi in uracil/thymine independantly of cytosine. - ! Atom types for aliphatic atoms based on nucleotide - ! atom order consistent with 1-m-thy -GROUP -ATOM N1 NG2R61 -0.34 ! O4 -ATOM C6 CG2R62 0.20 ! || -ATOM H6 HGR62 0.14 ! C4 H3 -ATOM C2 CG2R63 0.55 ! / \ / -ATOM O2 OG2D4 -0.45 ! H5-C5 N3 -ATOM N3 NG2R61 -0.46 ! || | -ATOM H3 HGP1 0.36 ! H6-C6 C2 -ATOM C4 CG2R63 0.53 ! \ / \\ -ATOM O4 OG2D4 -0.48 ! N1 O2 -ATOM C5 CG2R62 -0.15 ! \ -ATOM H5 HGR62 0.10 ! \ -ATOM O4' OG3C51 -0.40 ! \ -ATOM C1' CG3C51 0.11 ! H42' O4' \ -ATOM H12' HGA1 0.09 ! \ / \ \ -ATOM C4' CG3C52 0.02 ! H41'-C4' C1' -ATOM H41' HGA2 0.09 ! \ / \ -ATOM H42' HGA2 0.09 ! H31'--C3'--C2' H12' -GROUP ! / / \ -ATOM C2' CG3C52 -0.18 ! H32' H21' H22' -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP -ATOM C3' CG3C52 -0.18 -ATOM H31' HGA2 0.09 -ATOM H32' HGA2 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H12' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H41' C4' H42' -BOND C1' N1 -BOND N1 C2 N1 C6 -BOND C2 N3 N3 H3 N3 C4 C4 C5 -BOND C5 H5 C6 H6 -DOUBLE C2 O2 C4 O4 C5 C6 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 -! ic table for thfim, from Nicolas: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 155.99 0.0 0.0 -IC H32' C3' C4' O4' 0.0 0.0 276.70 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi -IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 -IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 -IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 -IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 -IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 -IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 -IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 -IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 -IC C4 C6 *C5 H5 0.0 0.0 180.0 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI THAO 0.00 ! C8H12N2O3 Nucleoside analogue with imidazole -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Imidazole -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -GROUP ! / \ -ATOM H31' HGA1 0.09 ! O3' H22' -ATOM C3' CG3C51 0.14 ! | -ATOM O3' OG311 -0.65 ! H32' -ATOM H32' HGP1 0.42 -GROUP -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -ATOM CG CG2R51 -0.05 ! C1' HE1 -ATOM HG HGR52 0.09 ! \ / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / || -ATOM ND1 NG2R51 -0.04 ! HG-CG || -ATOM CE1 CG2R53 0.25 ! \\ || -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O3' H32' -BOND C1' ND1 -BOND ND1 CE1 NE2 CD2 CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -DOUBLE CG CD2 CE1 NE2 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 -IC O4' C1' ND1 CG 0.0 0.0 90.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI NUSA 0.00 ! C10H13N5O3 deoxy-nucleoside with adenine -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Adenine -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -! Adenine atoms ! / \ -GROUP ! O3' H22' -ATOM C5 CG2RC0 0.28 ! | -ATOM N7 NG2R50 -0.71 ! H32' -ATOM C8 CG2R53 0.34 -ATOM H8 HGR52 0.12 -ATOM N9 NG2R51 -0.05 -ATOM N1 NG2R62 -0.74 -ATOM C2 CG2R64 0.50 -ATOM H2 HGR62 0.13 -ATOM N3 NG2R62 -0.75 -ATOM C4 CG2RC0 0.43 -ATOM C6 CG2R64 0.46 -ATOM N6 NG2S3 -0.77 -ATOM H61 HGP4 0.38 -ATOM H62 HGP4 0.38 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP ! Methyl group on C4' -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O3' H32' -BOND C1' N9 -BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 -DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI NUSG 0.00 ! C10H13N5O4 nucleoside with guanine -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Guanine -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -!Guanine atoms ! / \ -GROUP ! O3' H22' -ATOM N9 NG2R51 -0.02 ! | -ATOM C4 CG2RC0 0.26 ! H32' -ATOM N3 NG2R62 -0.74 -ATOM C2 CG2R64 0.75 -ATOM N1 NG2R61 -0.34 -ATOM H1 HGP1 0.26 -ATOM N2 NG2S3 -0.68 -ATOM H21 HGP4 0.32 -ATOM H22 HGP4 0.35 -ATOM C6 CG2R63 0.54 -ATOM O6 OG2D4 -0.51 -ATOM C5 CG2RC0 0.00 -ATOM N7 NG2R50 -0.60 -ATOM C8 CG2R53 0.25 -ATOM H8 HGR52 0.16 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP ! C5' hydroxyl -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O3' H32' -BOND C1' N9 -BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 -DOUBLE C2 N3 C4 C5 N7 C8 C6 O6 -IMPR C2 N1 N3 N2 -IMPR N2 H22 H21 C2 -IMPR C6 C5 N1 O6 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 -IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 -IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 -IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 -IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 -IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 -IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 -IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 -IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 -IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 -IC C6 C2 *N1 H1 1.393 124.9 180.00 117.4 1.03 -IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI NUSC 0.00 ! C9H13N3O4 nucleoside with cytosine -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Cytosine -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -! Cytosine atoms ! / \ -GROUP ! O3' H22' -ATOM N1 NG2R61 -0.13 ! | -ATOM C6 CG2R62 0.05 ! H32' -ATOM H6 HGR62 0.17 -ATOM C2 CG2R63 0.52 -ATOM O2 OG2D4 -0.49 -ATOM N3 NG2R62 -0.66 -ATOM C4 CG2R64 0.65 -ATOM N4 NG2S3 -0.75 -ATOM H41 HGP4 0.37 -ATOM H42 HGP4 0.33 -ATOM C5 CG2R62 -0.13 -ATOM H5 HGR62 0.07 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP ! C5' hydroxyl -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O3' H32' -BOND C1' N1 -BOND N1 C2 N1 C6 C4 N4 N4 H41 N4 H42 -BOND C2 N3 C4 C5 C5 H5 C6 H6 -DOUBLE C2 O2 C5 C6 N3 C4 -IMPR C4 C5 N3 N4 -IMPR C2 N1 N3 O2 -IMPR N4 H42 H41 C4 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 -IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 -IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 -IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 -IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 -IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 -IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 -IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 -IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI NUST 0.00 ! C10H14N2O5 nucleoside with thymine -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Thymine -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -! Atoms for thymine ! / \ -GROUP ! O3' H22' -ATOM N1 NG2R61 -0.34 ! | -ATOM C6 CG2R62 0.17 ! H32' -ATOM H6 HGR62 0.17 -ATOM C2 CG2R63 0.51 -ATOM O2 OG2D4 -0.41 -ATOM N3 NG2R61 -0.46 -ATOM H3 HGP1 0.36 -ATOM C4 CG2R63 0.50 -ATOM O4 OG2D4 -0.45 -ATOM C5 CG2R62 -0.15 -ATOM C5M CG331 -0.11 -ATOM H51 HGA3 0.07 -ATOM H52 HGA3 0.07 -ATOM H53 HGA3 0.07 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP ! C5' hydroxyl -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O3' H32' -BOND C1' N1 -BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 -BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 -DOUBLE C2 O2 C4 O4 C5 C6 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 -IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 -IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 -IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 -IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 -IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 -IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 -IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI NUSU 0.00 ! C9H12N2O5 nucleoside with uracil -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Uracil -GROUP ! \ / \ / -ATOM C2' CG3C52 -0.18 ! H42'--C4' C1'--H12' -ATOM H21' HGA2 0.09 ! | | -ATOM H22' HGA2 0.09 ! H31'--C3'--C2'--H21' -! Atoms for uracil ! / \ -GROUP ! O3' H22' -ATOM N1 NG2R61 -0.34 ! | -ATOM C6 CG2R62 0.20 ! H32' -ATOM H6 HGR62 0.14 -ATOM C2 CG2R63 0.55 -ATOM O2 OG2D4 -0.45 -ATOM N3 NG2R61 -0.46 -ATOM H3 HGP1 0.36 -ATOM C4 CG2R63 0.53 -ATOM O4 OG2D4 -0.48 -ATOM C5 CG2R62 -0.15 -ATOM H5 HGR62 0.10 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP ! C5' hydroxyl -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O3' H32' -BOND C1' N1 N1 C2 N1 C6 C2 O2 -BOND C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 -BOND C5 C6 C5 H5 C6 H6 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC H22' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N1 1.5284 101.97 144.39 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 -96.0 117.06 1.3746 -IC C1' C2 *N1 C6 1.4896 117.06 -180.0 121.3 1.379 -IC C2 N1 C6 C5 1.379 121.3 0.0 122.8 1.338 -IC C6 N1 C2 N3 1.380 121.3 0.0 114.8 1.373 -IC N1 N3 *C2 O2 1.379 114.8 -180.0 122.0 1.218 -IC N1 C2 N3 C4 1.379 114.8 0.0 127.0 1.383 -IC C5 N3 *C4 O4 1.440 114.7 180.0 119.8 1.227 -IC C2 C4 *N3 H3 1.373 127.0 180.0 116.5 1.03 -IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI RNUS 0.00 ! C8H12N2O4 Ribonucleoside analogue with imidazole -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Imidazole -GROUP ! \ / \ / -ATOM C2' CG3C51 0.14 ! H42'--C4' C1'--H12' -ATOM H21' HGA1 0.09 ! | | -ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21' -ATOM H22' HGP1 0.42 ! / \ -GROUP ! O3' O2' -ATOM H31' HGA1 0.09 ! | | -ATOM C3' CG3C51 0.14 ! H32' H22' -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -ATOM CG CG2R51 -0.05 ! C1' HE1 -ATOM HG HGR52 0.09 ! \ / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / || -ATOM ND1 NG2R51 -0.04 ! HG-CG || -ATOM CE1 CG2R53 0.25 ! \\ || -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' O2' O2' H22' C3' H31' -BOND C4' H42' C5' H51' C5' H52' C5' O5' O5' H5T -BOND O3' H32' -BOND C1' ND1 -BOND ND1 CE1 NE2 CD2 CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -DOUBLE CG CD2 CE1 NE2 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC O2' C2' C3' C4' 0.0 0.0 204.06 0.0 0.0 -IC H22' O2' C2' C3' 0.0 0.0 -60.00 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 -93.14 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 -IC O4' C1' ND1 CE1 0.0 0.0 180.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI RNUA 0.00 ! C10H13N5O4 ribo-nucleoside with adenine -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Adenine -GROUP ! \ / \ / -ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12' -ATOM C2' CG3C51 0.14 ! | | -ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21' -ATOM H22' HGP1 0.42 ! / \ -! Adenine atoms ! O3' O2' -GROUP ! | | -ATOM C5 CG2RC0 0.28 ! H32' H22' -ATOM N7 NG2R50 -0.71 -ATOM C8 CG2R53 0.34 -ATOM H8 HGR52 0.12 -ATOM N9 NG2R51 -0.05 -ATOM N1 NG2R62 -0.74 -ATOM C2 CG2R64 0.50 -ATOM H2 HGR62 0.13 -ATOM N3 NG2R62 -0.75 -ATOM C4 CG2RC0 0.43 -ATOM C6 CG2R64 0.46 -ATOM N6 NG2S3 -0.77 -ATOM H61 HGP4 0.38 -ATOM H62 HGP4 0.38 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP ! C5' hydroxyl -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O2' H22' O3' H32' -BOND C1' N9 -BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 -DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0 -IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N9 1.5284 101.97 150.8 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 108.6 229.5 125.5 1.3783 !chi -IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI RNUG 0.00 ! C10H13N5O5 ribo-nucleoside with guanine -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Guanine -GROUP ! \ / \ / -ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12' -ATOM C2' CG3C51 0.14 ! | | -ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21' -ATOM H22' HGP1 0.42 ! / \ -! Guanine atoms ! O3' O2' -GROUP ! | | -ATOM N9 NG2R51 -0.02 ! H32' H22' -ATOM C4 CG2RC0 0.26 -ATOM N3 NG2R62 -0.74 -ATOM C2 CG2R64 0.75 -ATOM N1 NG2R61 -0.34 -ATOM H1 HGP1 0.26 -ATOM N2 NG2S3 -0.68 -ATOM H21 HGP4 0.32 -ATOM H22 HGP4 0.35 -ATOM C6 CG2R63 0.54 -ATOM O6 OG2D4 -0.51 -ATOM C5 CG2RC0 0.00 -ATOM N7 NG2R50 -0.60 -ATOM C8 CG2R53 0.25 -ATOM H8 HGR52 0.16 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP ! C5' hydroxyl -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O2' H22' O3' H32' -BOND C1' N9 -BOND N9 C4 N9 C8 C4 N3 C2 N2 C2 N1 N2 H21 -BOND N2 H22 N1 H1 N1 C6 C6 C5 C5 N7 C8 H8 -DOUBLE C2 N3 C4 C5 N7 C8 C6 O6 -IMPR C2 N1 N3 N2 -IMPR N2 H22 H21 C2 -IMPR C6 C5 N1 O6 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0 -IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C4 *N9 C8 1.4896 125.59 -179.99 106.0 1.374 -IC C4 N9 C8 N7 1.377 106.0 0.0 113.5 1.304 -IC C8 N9 C4 C5 1.374 106.0 0.0 105.6 1.377 -IC N9 C5 *C4 N3 1.377 105.6 180.0 128.4 1.355 -IC C5 C4 N3 C2 1.377 128.4 0.0 111.8 1.327 -IC C4 N3 C2 N1 1.355 111.8 0.0 124.0 1.375 -IC N1 N3 *C2 N2 1.375 124.0 180.0 119.7 1.341 -IC N3 C2 N2 H21 1.327 119.7 180.0 127.0 1.01 -IC H21 C2 *N2 H22 1.01 127.0 -180.0 116.5 1.01 -IC N3 C2 N1 C6 1.327 124.0 0.0 124.9 1.393 -IC C6 C2 *N1 H1 1.393 124.9 180.0 117.4 1.03 -IC C5 N1 *C6 O6 1.415 111.7 180.0 120.0 1.239 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI RNUC 0.00 ! C9H13N3O5 ribo-nucleoside with cytosine -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C4' CG3C51 0.11 ! / -ATOM H42' HGA1 0.09 ! H51' O5' -ATOM C1' CG3C51 0.11 ! \ | -ATOM H12' HGA1 0.09 !H52'--C5' O4' Cytosine -GROUP ! \ / \ / -ATOM H21' HGA1 0.09 ! H42'--C4' C1'--H12' -ATOM C2' CG3C51 0.14 ! | | -ATOM O2' OG311 -0.65 ! H31'--C3'--C2'--H21' -ATOM H22' HGP1 0.42 ! / \ -! Cytosine atoms ! O3' O2' -GROUP ! | | -ATOM N1 NG2R61 -0.13 ! H32' H22' -ATOM C6 CG2R62 0.05 -ATOM H6 HGR62 0.17 -ATOM C2 CG2R63 0.52 -ATOM O2 OG2D4 -0.49 -ATOM N3 NG2R62 -0.66 -ATOM C4 CG2R64 0.65 -ATOM N4 NG2S3 -0.75 -ATOM H41 HGP4 0.37 -ATOM H42 HGP4 0.33 -ATOM C5 CG2R62 -0.13 -ATOM H5 HGR62 0.07 -GROUP ! Hydroxyl group on C3' -ATOM H31' HGA1 0.09 -ATOM C3' CG3C51 0.14 -ATOM O3' OG311 -0.65 -ATOM H32' HGP1 0.42 -GROUP ! Methyl group on C4' -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM O5' OG311 -0.65 -ATOM H5T HGP1 0.42 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5' -BOND C3' O3' C1' H12' C2' H21' C2' O2' C3' H31' C4' H42' -BOND C5' H51' C5' H52' C5' O5' O5' H5T -BOND O2' H22' O3' H32' -BOND C1' N1 -BOND N1 C2 N1 C6 -BOND C2 N3 C4 N4 N4 H41 N4 H42 -BOND C4 C5 C5 H5 C6 H6 -DOUBLE C2 O2 C5 C6 N3 C4 -IMPR C4 C5 N3 N4 -IMPR C2 N1 N3 O2 -IMPR N4 H42 H41 C4 -! This IC table is only an initial guess: -IC C1' C2' C3' C4' 0.0 0.0 324.92 0.0 0.0 -IC C2' C3' C4' O4' 0.0 0.0 33.390 0.0 0.0 -IC H12' C1' C2' C3' 0.0 0.0 268.35 0.0 0.0 -IC H21' C2' C3' C4' 0.0 0.0 82.530 0.0 0.0 -IC O2' C2' C3' C4' 1.42 109.06 283.42 0.0 0.0 -IC H22' O2' C2' C3' 0.98 109.05 283.42 0.0 0.0 -IC O3' C3' C4' O4' 0.0 0.0 324.95 0.0 0.0 -IC H32' O3' C3' C2' 0.0 0.0 -60.00 0.0 0.0 -IC H31' C3' C4' O4' 0.0 0.0 147.80 0.0 0.0 -IC H41' C4' O4' C1' 0.0 0.0 132.30 0.0 0.0 -IC H42' C4' O4' C1' 0.0 0.0 220.70 0.0 0.0 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C2 *N1 C6 1.4896 117.79 -180.00 120.6 1.364 -IC C2 N1 C6 C5 1.399 120.6 0.0 121.0 1.337 -IC C6 N1 C2 N3 1.364 120.6 0.0 118.9 1.356 -IC N1 N3 *C2 O2 1.399 118.9 180.0 121.9 1.237 -IC N1 C2 N3 C4 1.399 118.9 0.0 120.0 1.334 -IC C5 N3 *C4 N4 1.426 121.8 180.00 118.9 1.337 -IC N3 C4 N4 H41 1.337 117.9 0.00 118.9 1.01 -IC H41 C4 *N4 H42 1.01 118.9 180.00 120.7 1.01 -IC C6 C4 *C5 H5 0.0 0.0 180.0 0.0 0.0 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C5' C4' O4' C1' 0.0 0.0 144.82 0.0 0.0 -IC H51' C5' C4' O4' 0.0 0.0 -179.98 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 59.66 0.0 0.0 -IC O5' C5' C4' O4' 0.0 0.0 -59.68 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI NUCL -1.00 ! C9H14N2O6P -!WARNING: - The charge distribution on the imidazole is identical -! to the charge distribution on the imidazole in THFI, which is -! different from the charge distribution on the equivalent moiety -! in adenine. -! - The charge distribution on the sugar is identical to what -! it is in the DNA. -! - The charge' on the 3' end of the "backbone" is identical to -! what it is in the DNA, except for the terminal methyl group for which -! there is no DNA equivalent. -! - The charges on the 5' extremity of the backbone is as in the -! 5TER patch used for the DNA. An alternative to that would be to use -! charges more similar to what is in non-terminal residues in DNA. -GROUP -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C51 0.11 -ATOM H12' HGA1 0.09 -ATOM C4' CG3C51 0.11 -ATOM H42' HGA1 0.09 -GROUP ! Imidazole: transferred from isolated imidazole (IMIA) -! The following atom types use the parameters specifically developed -! for the imidazole -! Atom types for aliphatic atoms based on nucleotide -ATOM CG CG2R51 -0.05 ! C1' HE1 -ATOM HG HGR52 0.09 ! \ / -ATOM CD2 CG2R51 0.22 ! ND1---CE1 -ATOM HD2 HGR52 0.10 ! / || -ATOM ND1 NG2R51 -0.04 ! HG-CG || -ATOM CE1 CG2R53 0.25 ! \\ || -ATOM HE1 HGR52 0.13 ! CD2---NE2 -ATOM NE2 NG2R50 -0.70 ! | - ! HD2 -GROUP -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 ! H5T -ATOM H22' HGA2 0.09 ! | -GROUP ! H52' O5' -ATOM C3' CG3C51 0.01 ! \ / -ATOM H31' HGA1 0.09 ! H51'-C5' O4' Imidazole -ATOM O3' OG303 -0.57 ! \ / \ / -ATOM P PG1 1.50 ! H42'--C4' C1'--H12' -ATOM O1P OG2P1 -0.78 ! | | -ATOM O2P OG2P1 -0.78 ! H31'--C3'--C2'--H21' -ATOM O3P OG303 -0.57 ! / \ -ATOM C3T CG331 -0.17 ! O3' H22' -ATOM H3T1 HGA3 0.09 ! | -ATOM H3T2 HGA3 0.09 ! O1P==P==O2P -ATOM H3T3 HGA3 0.09 ! | -GROUP ! O3P (-1) -ATOM C5' CG321 0.05 ! \ -ATOM H51' HGA2 0.09 ! C3T--H3T3 -ATOM H52' HGA2 0.09 ! / \ -ATOM H5T HGP1 0.42 ! H3T1 H3T2 -ATOM O5' OG311 -0.65 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND O3' P P O1P P O2P P O3P -BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 -BOND C4' C5' C5' H51' C5' H52' -BOND C5' O5' O5' H5T -BOND C1' ND1 -BOND ND1 CE1 NE2 CD2 CG ND1 -BOND CE1 HE1 CD2 HD2 CG HG -DOUBLE CG CD2 CE1 NE2 -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 -IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0 -IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0 -IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0 -IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0 -IC C4' O4' C1' ND1 0.0 0.0 256.98 0.0 0.0 -IC O4' C1' ND1 CE1 0.0 0.0 90.00 0.0 0.0 -IC C1' ND1 CE1 NE2 0.0 0.0 181.56 0.0 0.0 -IC ND1 CE1 NE2 CD2 0.0 0.0 0.34 0.0 0.0 -IC CE1 NE2 CD2 CG 0.0 0.0 0.00 0.0 0.0 -IC HE1 CE1 NE2 CD2 0.0 0.0 180.40 0.0 0.0 -IC CE1 NE2 CD2 HD2 0.0 0.0 179.83 0.0 0.0 -IC NE2 CD2 CG HG 0.0 0.0 178.45 0.0 0.0 -IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0 -IC H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI NADE -1.00 ! C11H15N5O6P -! NADE is a nucleotide analogue similar to NUCL, except that the imidazole -! has been replaced by an adenine -! - The charge distribution on the sugar is identical to what -! it is in the DNA. -! - The charge' on the 3' end of the "backbone" is identical to -! what it is in the DNA, except for the terminal methyl group for which -! there is no DNA equivalent. -! - The charges on the 5' extremity of the backbone is as in the -! 5TER patch used for the DNA. An alternative to that would be to use -! charges more similar to what is actuallly in non-terminal residues in the -! DNA. -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C1' CG3C51 0.11 ! | -ATOM H12' HGA1 0.09 ! H52' O5' -ATOM C4' CG3C51 0.11 ! \ / -ATOM H42' HGA1 0.09 ! H51'-C5' O4' Adenine -GROUP ! \ / \ / -ATOM C5 CG2RC0 0.30 ! H42'--C4' C1'--H12' -ATOM N7 NG2R50 -0.69 ! | | -ATOM C8 CG2R53 0.34 ! H31'--C3'--C2'--H21' -ATOM H8 HGR52 0.10 ! / \ -ATOM N9 NG2R51 -0.06 ! O3' H22' -ATOM N1 NG2R62 -0.74 ! | -ATOM C2 CG2R64 0.50 ! O1P==P==O2P -ATOM H2 HGR62 0.13 ! | -ATOM N3 NG2R62 -0.75 ! O3P (-1) -ATOM C4 CG2RC0 0.43 ! \ -ATOM C6 CG2R64 0.44 ! C3T--H3T3 -ATOM N6 NG2S3 -0.75 ! / \ -ATOM H61 HGP4 0.38 ! H3T1 H3T2 -ATOM H62 HGP4 0.37 -GROUP -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP -ATOM C3' CG3C51 0.01 -ATOM H31' HGA1 0.09 -ATOM O3' OG303 -0.57 -ATOM P PG1 1.50 -ATOM O1P OG2P1 -0.78 -ATOM O2P OG2P1 -0.78 -ATOM O3P OG303 -0.57 -ATOM C3T CG331 -0.17 -ATOM H3T1 HGA3 0.09 -ATOM H3T2 HGA3 0.09 -ATOM H3T3 HGA3 0.09 -GROUP -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM H5T HGP1 0.42 -ATOM O5' OG311 -0.65 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND O3' P P O1P P O2P P O3P -BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 -BOND C4' C5' C5' H51' C5' H52' -BOND C5' O5' O5' H5T -BOND C1' N9 -BOND N9 C4 N9 C8 C4 N3 C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 C8 H8 C2 H2 -DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 -IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0 -IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0 -IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0 -IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0 -IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 180.2 125.59 1.3783 !chi -IC C1' C4 *N9 C8 1.4896 125.97 -180.00 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0 -IC H5T O5' C5' C4' 0.0 0.0 180.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI NTHY -1.00 ! C11H16N2O8P -! NTHY is a nucleotide analogue similar to NUCL, except that the imidazole -! has been replaced by a thymine -! - The charge distribution on the sugar is identical to what -! it is in the DNA. -! - The charge' on the 3' end of the "backbone" is identical to -! what it is in the DNA, except for the terminal methyl group for which -! there is no DNA equivalent. -! - The charges on the 5' extremity of the backbone is as in the -! 5TER patch used for the DNA. An alternative to that would be to use -! charges more similar to what is actuallly in non-terminal residues in the -! DNA. -GROUP -ATOM O4' OG3C51 -0.40 ! H5T -ATOM C1' CG3C51 0.11 ! | -ATOM H12' HGA1 0.09 ! H52' O5' -ATOM C4' CG3C51 0.11 ! \ / -ATOM H42' HGA1 0.09 ! H51'-C5' O4' Thymine -GROUP ! \ / \ / -ATOM N1 NG2R61 -0.34 ! H42'--C4' C1'--H12' -ATOM C6 CG2R62 0.17 ! | | -ATOM H6 HGR62 0.17 ! H31'--C3'--C2'--H21' -ATOM C2 CG2R63 0.51 ! / \ -ATOM O2 OG2D4 -0.41 ! O3' H22' -ATOM N3 NG2R61 -0.46 ! | -ATOM H3 HGP1 0.36 ! O1P==P==O2P -ATOM C4 CG2R63 0.50 ! | -ATOM O4 OG2D4 -0.45 ! O3P (-1) -ATOM C5 CG2R62 -0.15 ! \ -ATOM C5M CG331 -0.11 ! C3T--H3T3 -ATOM H51 HGA3 0.07 ! / \ -ATOM H52 HGA3 0.07 ! H3T1 H3T2 -ATOM H53 HGA3 0.07 -GROUP -ATOM C2' CG3C52 -0.18 -ATOM H21' HGA2 0.09 -ATOM H22' HGA2 0.09 -GROUP -ATOM C3' CG3C51 0.01 -ATOM H31' HGA1 0.09 -ATOM O3' OG303 -0.57 -ATOM P PG1 1.50 -ATOM O1P OG2P1 -0.78 -ATOM O2P OG2P1 -0.78 -ATOM O3P OG303 -0.57 -ATOM C3T CG331 -0.17 -ATOM H3T1 HGA3 0.09 -ATOM H3T2 HGA3 0.09 -ATOM H3T3 HGA3 0.09 -GROUP -ATOM C5' CG321 0.05 -ATOM H51' HGA2 0.09 -ATOM H52' HGA2 0.09 -ATOM H5T HGP1 0.42 -ATOM O5' OG311 -0.65 -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C3' O3' -BOND C1' H12' C2' H21' C2' H22' C3' H31' C4' H42' -BOND O3' P P O1P P O2P P O3P -BOND O3P C3T C3T H3T1 C3T H3T2 C3T H3T3 -BOND C4' C5' C5' H51' C5' H52' -BOND C5' O5' O5' H5T -BOND C1' N1 -BOND N1 C2 N1 C6 C2 N3 N3 H3 N3 C4 C4 C5 -BOND C5 C5M C6 H6 C5M H51 C5M H52 C5M H53 -DOUBLE C2 O2 C4 O4 C5 C6 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 -IC C4' O4' C1' C2' 1.4055 108.09 23.45 106.18 1.5457 -IC O4' C1' C2' C3' 1.4127 106.18 3.96 103.11 1.5346 -IC C1' C2' C3' C4' 1.5457 103.11 -26.93 100.86 1.5211 -IC C2' C3' C4' O4' 1.5346 100.86 41.73 103.15 1.4055 -IC C3' C4' O4' C1' 1.5211 103.15 -41.62 108.09 1.4127 -IC H12' C1' C2' C3' 1.0818 113.32 -114.11 103.11 1.5346 -IC H21' C2' C3' C4' 1.0846 110.65 91.68 100.86 1.5211 -IC H22' C2' C3' C4' 1.0822 110.88 -148.45 100.86 1.5211 -IC H31' C3' C4' O4' 1.0806 113.53 162.89 103.15 1.4055 -IC C5' C4' O4' C1' 0.0000 000.00 77.76 108.09 1.4127 -IC H51' C5' C4' O4' 0.0 0.0 180.0 0.0 0.0 -IC H52' C5' C4' O4' 0.0 0.0 -60.0 0.0 0.0 -IC H42' C4' O4' C1' 1.0808 108.72 -162.12 108.09 1.4127 -IC O3' C3' C4' O4' 1.4028 110.98 -77.39 103.15 1.4055 -IC P O3' C3' C4' 0.0 0.0 180.00 0.0 0.0 -IC O1P P O3' C3' 0.0 0.0 -60.0 0.0 0.0 -IC O2P P O3' C3' 0.0 0.0 60.0 0.0 0.0 -IC O3P P O3' C3' 0.0 0.0 180.0 0.0 0.0 -IC C3T O3P P O3' 0.0 0.0 180.0 0.0 0.0 -IC H3T1 C3T O3P P 0.0 0.0 60.0 0.0 0.0 -IC H3T2 C3T O3P P 0.0 0.0 -60.0 0.0 0.0 -IC H3T3 C3T O3P P 0.0 0.0 180.0 0.0 0.0 -IC C3' C4' C5' O5' 0.0 0.0 60.0 0.0 0.0 -IC H5T O5' C5' C4' 0.0000 0.00 180.00 0.00 0.0000 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC C3' C2' C1' N1 1.5284 101.97 147.89 113.71 1.4896 -IC O4' C1' N1 C2 1.5251 113.71 180.0 125.59 1.3783 !chi -IC C1' C2 *N1 C6 1.4896 117.06 -179.96 122.08 1.3704 -IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 -IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 -IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 -IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 -IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 -IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 -IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -!toppar_all27_na_nad_ppi.str -RESI NIC 1.00 ! C6H7N2O oxidized nicotinamide (protonated), jjp1/adm jr. - ! checked for consistency with new NA params, adm jr., 9/98 - ! note that differences with respect to published results exist - ! due to new NA params - - ! H15 -GROUP ! \ -ATOM H1 HGP2 0.45 ! H16-N14 H8 -ATOM N2 NG2R61 -0.52 ! \ | -ATOM C3 CG2R62 0.16 ! C12 C7 -ATOM H4 HGR63 0.19 ! // \ / \\ -ATOM C5 CG2R62 -0.10 ! O13 C9 C5-H6 -ATOM H6 HGR63 0.16 ! || | -ATOM C7 CG2R62 -0.05 ! H11-C10 C3-H4 -ATOM H8 HGR63 0.16 ! \+ // -ATOM C9 CG2R62 0.05 ! N2 -ATOM C10 CG2R62 0.18 ! | -ATOM H11 HGR63 0.16 ! H1 -ATOM C12 CG2O1 0.68 -ATOM O13 OG2D1 -0.40 -ATOM N14 NG2S2 -0.82 -ATOM H15 HGP1 0.34 ! trans to O13 -ATOM H16 HGP1 0.36 ! cis to O13 -BOND N2 H1 C3 H4 C3 C5 C5 H6 -BOND C7 H8 C7 C9 N2 C10 -BOND C10 H11 C9 C12 C12 N14 N14 H15 N14 H16 -DOUBLE C12 O13 C9 C10 C5 C7 N2 C3 -IMPR C12 C9 N14 O13 -! ic table for analysis -IC N2 C3 C5 C7 0.0000 000.00 000.00 000.00 0.000 -IC C3 C5 C7 C9 0.0000 000.00 000.00 000.00 0.000 -IC C5 C7 C9 C10 0.0000 000.00 000.00 000.00 0.000 -IC C7 C9 C10 N2 0.0000 000.00 000.00 000.00 0.000 -IC C9 C10 N2 C3 0.0000 000.00 000.00 000.00 0.000 -IC C10 N2 C3 C5 0.0000 000.00 000.00 000.00 0.000 -IC C9 C10 N2 H1 0.0000 000.00 000.00 000.00 0.000 -IC C10 N2 C3 H4 0.0000 000.00 000.00 000.00 0.000 -IC N2 C3 C5 H6 0.0000 000.00 000.00 000.00 0.000 -IC C3 C5 C7 H8 0.0000 000.00 000.00 000.00 0.000 -IC C5 C7 C9 C12 0.0000 000.00 000.00 000.00 0.000 -IC N2 C10 C9 C12 0.0000 000.00 000.00 000.00 0.000 -IC C7 C9 C12 O13 0.0000 000.00 000.00 000.00 0.000 -IC C7 C9 C12 N14 0.0000 000.00 000.00 000.00 0.000 -IC O13 C12 N14 H15 0.0000 000.00 000.00 000.00 0.000 -IC O13 C12 N14 H16 0.0000 000.00 000.00 000.00 0.000 -PATCH FIRST NONE LAST NONE - -RESI NICH 0.00 ! C6H8N2O reduced nicotinamide, jjp1/adm jr. - ! checked for consistency with new NA params, adm jr., 9/98 - ! note that differences with respect to published results exist - ! due to new NA params - ! HN3 to HN6 atom type switch to maintain proper vdw params, 9/98 - - ! H15 -GROUP ! \ -ATOM H1 HGPAM1 0.42 ! H16-N14 H8 H17 -ATOM N2 NG311 -0.69 ! \ \ / -ATOM C3 CG2D1O -0.06 ! C12 C7 -ATOM H4 HGA4 0.17 ! / \ / \ -ATOM C5 CG2D1 -0.18 ! O13 C9 C5-H6 -ATOM H6 HGA4 0.14 ! || || -ATOM C7 CG321 -0.28 ! H11-C10 C3-H4 -ATOM H8 HGA2 0.09 ! \ / -ATOM H17 HGA2 0.09 ! N2 -ATOM C10 CG2D1O -0.10 ! | -ATOM H11 HGA4 0.14 ! H1 -ATOM C9 CG2DC1 0.36 -ATOM C12 CG2O1 0.55 -ATOM O13 OG2D1 -0.51 -ATOM N14 NG2S2 -0.72 -ATOM H15 HGP1 0.26 ! trans to O13 -ATOM H16 HGP1 0.32 ! cis to O13 - -BOND N2 H1 N2 C3 C3 H4 C5 H6 -BOND C5 C7 C7 H8 C7 H17 C7 C9 N2 C10 -BOND C10 H11 C9 C12 C12 N14 N14 H15 N14 H16 -DOUBLE C12 O13 C9 C10 C3 C5 -IMPR C3 C5 N2 H4 -IMPR C10 C9 N2 H11 -IMPR C12 C9 N14 O13 -! new IC table by kevo. Deliberately slightly distorted. -IC C10 C9 C7 C5 0.0000 0.00 10.00 0.00 0.0000 -IC C7 C9 C10 N2 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C7 *C9 C12 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 C5 C3 0.0000 0.00 -10.00 0.00 0.0000 -IC C10 C9 C12 N14 0.0000 0.00 180.00 0.00 0.0000 -IC C9 N14 *C12 O13 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C12 N14 H15 0.0000 0.00 0.00 0.00 0.0000 -IC C12 H15 *N14 H16 0.0000 0.00 180.00 0.00 0.0000 -IC C9 N2 *C10 H11 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C3 *N2 H1 0.0000 0.00 175.00 0.00 0.0000 -IC N2 C5 *C3 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C7 *C5 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C9 *C7 H8 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C9 *C7 H17 0.0000 0.00 -120.00 0.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI PPI1 -3.00 ! CH3O7P2 Inorganic phosphate, jjp1/adm jr. -GROUP -ATOM C1 CG331 -0.17 -ATOM O11 OG303 -0.62 -ATOM P1 PG1 1.50 ! H11 -ATOM O12 OG304 -0.74 ! | -ATOM O13 OG2P1 -0.82 ! H13--C1--H12 -ATOM O14 OG2P1 -0.82 ! | - ! O11 -ATOM P2 PG2 1.10 ! | -ATOM O22 OG2P1 -0.90 ! O14==P1==O13 (-) -ATOM O23 OG2P1 -0.90 ! | -ATOM O24 OG2P1 -0.90 ! O12 - ! | -ATOM H11 HGA3 0.09 ! (-) O24==P2==O23 (-) -ATOM H12 HGA3 0.09 ! || -ATOM H13 HGA3 0.09 ! O22 - -BOND P1 O11 P1 O12 P1 O13 P1 O14 O11 C1 -BOND C1 H11 C1 H12 C1 H13 -BOND O12 P2 P2 O22 P2 O23 P2 O24 -IC C1 O11 P1 O12 0.0000 000.00 180.0 000.00 0.0000 -IC O11 O12 *P1 O13 0.0000 000.00 120.0 000.00 0.0000 -IC O11 O12 *P1 O14 0.0000 000.00 -120.0 000.00 0.0000 -IC O11 P1 O12 P2 0.0000 000.00 180.0 000.00 0.0000 -IC P1 O12 P2 O22 0.0000 000.00 0.0 000.00 0.0000 -IC O12 O22 *P2 O23 0.0000 000.00 120.0 000.00 0.0000 -IC O12 O22 *P2 O24 0.0000 000.00 -120.0 000.00 0.0000 -IC P1 O11 C1 H11 0.0000 000.00 180.0 000.00 0.0000 -IC O11 H11 *C1 H12 0.0000 000.00 120.0 000.00 0.0000 -IC O11 H11 *C1 H13 0.0000 000.00 -120.0 000.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI PPI2 -2.00 ! CH4O7P2 Inorganic phosphate, protonated, adm jr. - ! terminal P charges based on neutral -GROUP ! methylphosphate -ATOM C1 CG331 -0.17 -ATOM O11 OG303 -0.62 -ATOM P1 PG1 1.46 ! H11 -ATOM O12 OG304 -0.63 ! | -ATOM O13 OG2P1 -0.83 ! H13--C1--H12 -ATOM O14 OG2P1 -0.83 ! | - ! O11 -ATOM P2 PG1 1.34 ! | -ATOM O22 OG311 -0.71 ! -0.60 , kevo O14==P1==O13 (-) -ATOM H22 HGP1 0.44 ! 0.33 , kevo | -ATOM O23 OG2P1 -0.86 ! | -ATOM O24 OG2P1 -0.86 ! O12 - ! | -ATOM H11 HGA3 0.09 ! O24==P2==O23 (-) -ATOM H12 HGA3 0.09 ! | -ATOM H13 HGA3 0.09 ! O22 - ! \ - ! H22 - -BOND P1 O11 P1 O12 P1 O13 P1 O14 O11 C1 -BOND C1 H11 C1 H12 C1 H13 -BOND O12 P2 P2 O22 P2 O23 P2 O24 O22 H22 -! IC Table -IC C1 O11 P1 O12 0.0000 000.00 180.0 000.00 0.0000 -IC O11 P1 O12 P2 0.0000 000.00 180.0 000.00 0.0000 -IC P1 O12 P2 O22 0.0000 000.00 180.0 000.00 0.0000 -IC C1 O11 P1 O13 0.0000 000.00 60.0 000.00 0.0000 -IC C1 O11 P1 O14 0.0000 000.00 -60.0 000.00 0.0000 -IC P1 O12 P2 O23 0.0000 000.00 60.0 000.00 0.0000 -IC P1 O12 P2 O24 0.0000 000.00 -60.0 000.00 0.0000 -IC P1 O11 C1 H11 0.0000 000.00 180.0 000.00 0.0000 -IC P1 O11 C1 H12 0.0000 000.00 60.0 000.00 0.0000 -IC P1 O11 C1 H13 0.0000 000.00 -60.0 000.00 0.0000 -IC O12 P2 O22 H22 0.0000 000.00 180.0 000.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI AMP -2.00 ! C10H12N5O7P adenosine monophosphate, jjp1/adm jr. - ! atom names correspond to pdb nomenclature -GROUP -ATOM C4' CG3C51 0.11 ! H61 H62 -ATOM H4' HGA1 0.09 ! \ / -ATOM O4' OG3C51 -0.40 ! N6 -ATOM C1' CG3C51 0.11 ! | -ATOM H1' HGA1 0.09 ! C6 -GROUP ! // \ -ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\ -ATOM N7 NG2R50 -0.71 ! | || C8-H8 -ATOM C8 CG2R53 0.34 ! C2 C4--N9/ -ATOM H8 HGR52 0.12 ! / \\ / \ -ATOM N9 NG2R51 -0.05 ! H2 N3 \ - ! \ -ATOM N1 NG2R62 -0.74 ! \ -ATOM C2 CG2R64 0.50 ! \ -ATOM H2 HGR62 0.13 ! O1A H5' H4' O4' \ -ATOM N3 NG2R62 -0.75 ! | | \ / \ \ -ATOM C4 CG2RC0 0.43 ! O3A=PA-O5'-C5'---C4' C1' -ATOM C6 CG2R64 0.46 ! | | \ / \ - ! O2A H5'' C3'--C2' H1' -ATOM N6 NG2S3 -0.77 ! / \ / \ -ATOM H61 HGP4 0.38 ! O3' H3' O2' H2'' -ATOM H62 HGP4 0.38 ! | | -GROUP ! H3T H2' -ATOM C2' CG3C51 0.14 -ATOM H2'' HGA1 0.09 -ATOM O2' OG311 -0.65 -ATOM H2' HGP1 0.42 -GROUP -ATOM C3' CG3C51 0.14 -ATOM H3' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H3T HGP1 0.42 -GROUP -ATOM C5' CG321 -0.18 -ATOM H5' HGA2 0.09 -ATOM H5'' HGA2 0.09 -GROUP -ATOM O5' OG303 -0.40 -ATOM PA PG2 1.10 -ATOM O1A OG2P1 -0.90 -ATOM O2A OG2P1 -0.90 -ATOM O3A OG2P1 -0.90 - -BOND PA O1A PA O2A PA O3A PA O5' O3' H3T -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 -BOND C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 -BOND C2' C3' C2' O2' O2' H2' C3' O3' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -DOUBLE N1 C6 N3 C2 C4 C5 N7 C8 -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 -DONO H61 N6 -DONO H62 N6 -DONO H2' O2' -ACCE N3 -ACCE N7 -ACCE N1 -ACCE O1A PA -ACCE O2A PA -ACCE O3A PA -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000 -IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000 -IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000 -!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum -IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000 -!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum -IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000 -IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right -IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0 -!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9 -IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0 -IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 -PATC FIRS NONE LAST NONE - - -RESI ADP -3.00 ! C10H12N5O10P2 adenosine diphosphate, jjp1/adm jr. - ! atom names correspond to pdb nomenclature -GROUP -ATOM C4' CG3C51 0.11 ! H61 H62 -ATOM H4' HGA1 0.09 ! \ / -ATOM O4' OG3C51 -0.40 ! N6 -ATOM C1' CG3C51 0.11 ! | -ATOM H1' HGA1 0.09 ! C6 -GROUP ! // \ -ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\ -ATOM N7 NG2R50 -0.71 ! | || C8-H8 -ATOM C8 CG2R53 0.34 ! C2 C4--N9/ -ATOM H8 HGR52 0.12 ! / \\ / \ -ATOM N9 NG2R51 -0.05 ! H2 N3 \ - ! \ -ATOM N1 NG2R62 -0.74 ! \ -ATOM C2 CG2R64 0.50 ! \ -ATOM H2 HGR62 0.13 ! O3B O1A H5' H4' O4' \ -ATOM N3 NG2R62 -0.75 ! | | | \ / \ \ -ATOM C4 CG2RC0 0.43 ! O1B=PB-O3A--PA-O5'-C5'---C4' C1' -ATOM C6 CG2R64 0.46 ! | | | \ / \ - ! O2B O2A H5'' C3'--C2' H1' -ATOM N6 NG2S3 -0.77 ! / \ / \ -ATOM H61 HGP4 0.38 ! O3' H3' O2' H2'' -ATOM H62 HGP4 0.38 ! | | -GROUP ! H3T H2' -ATOM C2' CG3C51 0.14 -ATOM H2'' HGA1 0.09 -ATOM O2' OG311 -0.65 -ATOM H2' HGP1 0.42 -GROUP -ATOM C3' CG3C51 0.14 -ATOM H3' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H3T HGP1 0.42 -GROUP -ATOM C5' CG321 -0.08 -ATOM H5' HGA2 0.09 -ATOM H5'' HGA2 0.09 -ATOM O5' OG303 -0.62 -ATOM PA PG1 1.50 -ATOM O1A OG2P1 -0.82 -ATOM O2A OG2P1 -0.82 -ATOM O3A OG304 -0.74 -ATOM PB PG2 1.10 -ATOM O1B OG2P1 -0.90 -ATOM O2B OG2P1 -0.90 -ATOM O3B OG2P1 -0.90 - -BOND PB O3A PB O1B PB O2B PB O3B O3A PA -BOND PA O1A PA O2A PA O5' O3' H3T -BOND O5' C5' C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 -BOND C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 -BOND C2' C3' C2' O2' O2' H2' C3' O3' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -DOUBLE N1 C6 N3 C2 C4 C5 N7 C8 -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 -DONO H61 N6 -DONO H62 N6 -DONO H2' O2' -ACCE N3 -ACCE N7 -ACCE N1 -ACCE O1A PA -ACCE O2A PA -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -ACCE O3A -ACCE O3B -ACCE O2B -ACCE O1B -IC PA O3A PB O3B 0.0000 000.00 180.0 000.00 0.0000 -IC PB O3A PA O5' 0.0000 000.00 120.0 000.00 0.0000 -IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000 -IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000 -IC O3A O3B *PB O1B 0.0000 000.00 120.0 000.00 0.0000 -IC O3A O3B *PB O2B 0.0000 000.00 -120.0 000.00 0.0000 -IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000 -!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum -IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000 -!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum -IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000 -IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right -IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0 -!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9 -IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0 -IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 -PATC FIRS NONE LAST NONE - -RESI ATP -4.00 ! C10H12N5O13P3 adenosine triphosphate , jjp1/adm jr. - !atom names correspond to pdb nomenclature - -GROUP -ATOM C4' CG3C51 0.11 ! H61 H62 -ATOM H4' HGA1 0.09 ! \ / -ATOM O4' OG3C51 -0.40 ! N6 -ATOM C1' CG3C51 0.11 ! | -ATOM H1' HGA1 0.09 ! C6 -GROUP ! // \ -ATOM C5 CG2RC0 0.28 ! N1 C5--N7\\ -ATOM N7 NG2R50 -0.71 ! | || C8-H8 -ATOM C8 CG2R53 0.34 ! C2 C4--N9/ -ATOM H8 HGR52 0.12 ! / \\ / \ -ATOM N9 NG2R51 -0.05 ! H2 N3 \ - ! \ -ATOM N1 NG2R62 -0.74 ! \ -ATOM C2 CG2R64 0.50 ! \ -ATOM H2 HGR62 0.13 ! (-)O3G O2B O1A H5' H4' O4' \ -ATOM N3 NG2R62 -0.75 ! | | | | \ / \ \ -ATOM C4 CG2RC0 0.43 !O1G=PG-O3B-PB-O3A-PA-O5'-C5'---C4' C1' -ATOM C6 CG2R64 0.46 ! | | | | \ / \ - ! (-)O2G (-)O1B (-)O2A H5'' C3'--C2' H1' -ATOM N6 NG2S3 -0.77 ! / \ / \ -ATOM H61 HGP4 0.38 ! O3' H3' O2' H2'' -ATOM H62 HGP4 0.38 ! | | -GROUP ! H3T H2' -ATOM C2' CG3C51 0.14 -ATOM H2'' HGA1 0.09 -ATOM O2' OG311 -0.65 -ATOM H2' HGP1 0.42 -GROUP -ATOM C3' CG3C51 0.14 -ATOM H3' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H3T HGP1 0.42 -GROUP -ATOM C5' CG321 -0.08 -ATOM H5' HGA2 0.09 -ATOM H5'' HGA2 0.09 -ATOM O5' OG303 -0.62 -ATOM PA PG1 1.50 -ATOM O1A OG2P1 -0.82 -ATOM O2A OG2P1 -0.82 -ATOM O3A OG304 -0.74 -ATOM PB PG1 1.50 -ATOM O1B OG2P1 -0.82 -ATOM O2B OG2P1 -0.82 -ATOM O3B OG304 -0.86 ! charge adjusted to yield total triP of -4.0 -ATOM PG PG2 1.10 -ATOM O1G OG2P1 -0.90 -ATOM O2G OG2P1 -0.90 -ATOM O3G OG2P1 -0.90 - -BOND O5' C5' O5' PA PA O1A PA O2A PA O3A -BOND O3A PB PB O1B PB O2B PB O3B O3B PG -BOND PG O1G PG O2G PG O3G -BOND C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 -BOND C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 -BOND C2' C3' C2' O2' O2' H2' C3' O3' O3' H3T -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -DOUBLE N1 C6 N3 C2 C4 C5 N7 C8 -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 -DONO H61 N6 -DONO H62 N6 -DONO H2' O2' -ACCE N3 -ACCE N7 -ACCE N1 -ACCE O1A PA -ACCE O2A PA -ACCE O2' -ACCE O3' -ACCE O4' -ACCE O5' -ACCE O3A -ACCE O2B -ACCE O1B -ACCE O3B -ACCE O3G -ACCE O1G -ACCE O2G -IC PA O3A PB O3B 0.0000 000.00 180.0 000.00 0.0000 -IC PB O3A PA O5' 0.0000 000.00 120.0 000.00 0.0000 -IC O5' O3A *PA O1A 0.0000 000.00 120.0 000.00 0.0000 -IC O5' O3A *PA O2A 0.0000 000.00 -120.0 000.00 0.0000 -IC O3A O3B *PB O1B 0.0000 000.00 120.0 000.00 0.0000 -IC O3A O3B *PB O2B 0.0000 000.00 -120.0 000.00 0.0000 -IC O3A PB O3B PG 0.0000 000.00 150.0 000.00 0.0000 -IC PB O3B PG O1G 0.0000 000.00 150.0 000.00 0.0000 -IC O3B O1G *PG O2G 0.0000 000.00 120.0 000.00 0.0000 -IC O3B O1G *PG O3G 0.0000 000.00 -120.0 000.00 0.0000 -IC O3A PA O5' C5' 0.0000 000.00 -30.0 000.00 0.0000 -!IC PA O5' C5' C4' 1.5996 119.00 -151.39 110.04 1.5160 !Not-so-stable minimum -IC PA O5' C5' C4' 0.0000 000.00 -110.0 000.00 0.0000 -!IC O5' C5' C4' C3' 1.4401 108.83 -179.85 116.10 1.5284 !Not-so-stable minimum -IC O5' C5' C4' C3' 0.0000 000.00 70.0 000.00 0.0000 -IC C5' C4' C3' O3' 1.5160 116.10 76.70 115.12 1.4212 -IC H3T O3' C3' C4' 0.9650 105.47 38.18 111.98 1.5386 -IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -IC C4' C3' C2' C1' 1.5284 100.16 39.58 102.04 1.5251 -!IC C3' C2' C1' N9 1.5284 101.97 144.39 113.71 1.4896 !144.39 can't be right -IC O4' C2' *C1' N9 0.0 0.0 120.0 0.0 0.0 -!IC O4' C1' N9 C4 1.5251 113.71 -96.00 125.97 1.3703 !clash after fixing N9 -IC O4' C1' N9 C4 0.0 0.0 -150.0 0.0 0.0 -IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5' 0.0 0.0 -115.0 0.0 0.0 -IC C4' O5' *C5' H5'' 0.0 0.0 115.0 0.0 0.0 -PATC FIRS NONE LAST NONE - - -RESI NAD -1.00 ! C21H26N7O14P2 oxidized nicotinamide adenine dinucleotide, jjp1/adm jr. - ! atom names correspond to pdb nomenclature - ! checked for consistency with new NA params, adm jr., 9/98 - ! note that differences with respect to published results exist - ! due to new NA params -GROUP -ATOM AC4' CG3C51 0.11 ! AH61 AH62 -ATOM AH4' HGA1 0.09 ! \ / -ATOM AO4' OG3C51 -0.40 ! AN6 -ATOM AC1' CG3C51 0.11 ! | -ATOM AH1' HGA1 0.09 ! AC6 -GROUP ! // \ -ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\ -ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8 -ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/ -ATOM AH8 HGR52 0.12 ! / \\ / \ -ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \ - ! \ -ATOM AN1 NG2R62 -0.74 ! \ -ATOM AC2 CG2R64 0.50 ! \ -ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \ -ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \ -ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' -ATOM AC6 CG2R64 0.46 ! \ | | | \ / \ - ! \ NO2 AO2 AH5' AC3'-AC2' AH1' -ATOM AN6 NG2S3 -0.77 ! \ / \ / \ -ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2' -ATOM AH62 HGP4 0.38 ! \ | | -GROUP ! \ AH3T AH2T -ATOM AC2' CG3C51 0.14 ! \ NH71 -ATOM AH2' HGA1 0.09 ! \ \ -ATOM AO2' OG311 -0.65 ! \ NH72-NN7 NH4 -ATOM AH2T HGP1 0.42 ! \ \ | -GROUP ! \ NC7 NC4 -ATOM AC3' CG3C51 0.14 ! \ // \ / \\ -ATOM AH3' HGA1 0.09 ! \ NO7 NC3 NC5-NH5 -ATOM AO3' OG311 -0.65 ! \ || | -ATOM AH3T HGP1 0.42 ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 -GROUP ! \ | \ / \ \+// -ATOM AC5' CG321 -0.08 ! NC5'--NC4' NC1'---------NN1 -ATOM AH5' HGA2 0.09 ! | \ / \ -ATOM AH5S HGA2 0.09 ! NH5' NC3'-NC2'NH1' -ATOM AP PG1 1.50 ! / \ / \ -ATOM AO1 OG2P1 -0.82 ! NO3' NH3'NO2'NH2' -ATOM AO2 OG2P1 -0.82 ! | | -ATOM AO5' OG303 -0.62 ! NH3T NH2T -ATOM O3 OG304 -0.68 -ATOM NP PG1 1.50 -ATOM NO1 OG2P1 -0.82 -ATOM NO2 OG2P1 -0.82 -ATOM NO5' OG303 -0.62 -ATOM NC5' CG321 -0.08 -ATOM NH5S HGA2 0.09 -ATOM NH5' HGA2 0.09 -GROUP -ATOM NC2' CG3C51 0.14 -ATOM NH2' HGA1 0.09 -ATOM NO2' OG311 -0.65 -ATOM NH2T HGP1 0.42 -GROUP -ATOM NC3' CG3C51 0.14 -ATOM NH3' HGA1 0.09 -ATOM NO3' OG311 -0.65 -ATOM NH3T HGP1 0.42 -GROUP -ATOM NC1' CG3C53 0.11 -ATOM NH1' HGA1 0.09 -ATOM NC4' CG3C51 0.11 -ATOM NH4' HGA1 0.09 -ATOM NO4' OG3C51 -0.40 -GROUP -ATOM NN1 NG2R61 -0.07 -ATOM NC6 CG2R62 0.16 -ATOM NH6 HGR63 0.19 -ATOM NC5 CG2R62 -0.10 -ATOM NH5 HGR63 0.16 -ATOM NC4 CG2R62 -0.05 -ATOM NH4 HGR63 0.16 -ATOM NC3 CG2R62 0.05 -ATOM NC2 CG2R62 0.18 -ATOM NH2 HGR63 0.16 -ATOM NC7 CG2O1 0.68 -ATOM NO7 OG2D1 -0.40 -ATOM NN7 NG2S2 -0.82 -ATOM NH71 HGP1 0.34 ! trans to amide O -ATOM NH72 HGP1 0.36 ! cis to amide O - -BOND AN1 AC2 AN3 AC4 AC5 AC6 -BOND AC6 AN6 AC5 AN7 AC8 AN9 -BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 -DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 -BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' -BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2' -BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' -BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 -BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 -BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' -BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' -BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 -BOND NC3 NC4 NC5 NC6 -BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 -BOND NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6 -DOUBLE NC2 NC3 NC4 NC5 NC6 NN1 -IMPR AC6 AC5 AN1 AN6 -IMPR AN6 AH62 AH61 AC6 -IMPR NC7 NC3 NN7 NO7 -DONO AH61 AN6 -DONO AH62 AN6 -DONO AH2T AO2' -DONO AH3T AO3' -ACCE AN1 -ACCE AN3 -ACCE AN7 -ACCE AO4' -ACCE AO2' -ACCE AO3' -ACCE AO5' -ACCE AO1 AP -ACCE AO2 AP -ACCE O3 -ACCE NO1 NP -ACCE NO2 NP -ACCE NO5' -ACCE NO4' -ACCE NO3' -ACCE NO2' -ACCE NO7 -DONO NH2T NO2' -DONO NH3T NO3' -DONO NH71 NN7 -DONO NH72 NN7 -IC AP O3 NP NO5' 1.4863 65.28 -169.00 98.59 1.5977 -IC AC5' AO5' AP O3 1.4232 127.31 -165.10 103.27 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.31 73.33 111.48 1.4836 -IC AH5S AC5' AC4' AC3' 0.9935 120.00 -58.20 111.58 1.6942 -IC AP O3 NP NO1 1.4863 65.28 78.51 108.97 1.4756 -IC AP O3 NP NO2 1.4863 65.28 -54.29 112.88 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.31 121.29 111.63 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.31 121.29 127.31 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.63 -58.20 111.58 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.58 128.42 114.19 1.4337 -IC AH3T AO3' AC3' AC4' 0.9671 98.77 147.40 114.19 1.6942 -IC AO4' AC3' *AC4 AC5' 1.8868 112.95 -118.10 111.58 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.22 -117.72 114.19 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.22 -12.93 117.82 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.82 135.56 115.01 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.44 -90.72 125.96 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.96 -176.52 105.34 1.3777 -IC AC4 AN9 AC8 AN7 1.4013 105.34 -0.07 114.01 1.3282 -IC AC8 AN9 AC4 AC5 1.3777 105.34 0.11 105.06 1.3782 -IC AC8 AN7 AC5 AC6 1.3282 103.21 -179.92 130.78 1.4146 -IC AN7 AC5 AC6 AN1 1.3814 130.78 -179.94 117.85 1.3482 -IC AC5 AC6 AN1 AC2 1.4146 117.85 -0.14 118.87 1.3300 -IC AN9 AC5 *AC4 AN3 1.4013 105.06 -179.67 126.14 1.3648 -IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419 -IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912 -IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 -IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419 -IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912 -IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 -IC AN9 AN7 *AC8 AH8 1.3777 114.01 -179.37 126.34 1.0962 -IC AN1 AN3 *AC2 AH2 1.3300 129.42 179.97 114.82 1.0928 -IC AC1' AC3' *AC2 AO2' 1.5415 117.82 -145.06 114.13 1.4294 -IC AH2' AO2' AC2' AC3' 2.0386 31.12 -93.63 114.13 1.5097 -IC AH2T AO2' AC2' AC3' 0.9953 99.36 -93.63 114.13 1.5097 -IC AO4' AC2' *AC1' AH1' 1.3646 120.77 -114.99 109.65 1.1105 -IC AC1' AC3' *AC2 AH2' 1.5415 117.82 108.23 86.44 1.0999 -IC AC2' AC4' *AC3' AH3' 1.5097 93.22 117.28 111.94 1.1110 -IC AC3' AO4' *AC4 AH4' 1.6942 112.95 -140.26 57.99 1.0000 -IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 -IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 -IC NC5' NO5' NP NO2 1.4451 128.40 -49.72 108.83 1.4636 -IC NH5S NC5' NO5' NP 1.1110 109.50 115.00 128.40 1.5977 -IC NH5' NC5' NO5' NP 1.1110 109.50 -115.00 128.40 1.5977 -IC NP NO5' NC5' NC4' 1.5977 128.40 0.00 110.10 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.10 0.00 108.50 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.50 0.00 111.00 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.00 0.00 105.50 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.50 0.00 105.00 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.00 0.00 117.86 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.10 180.00 105.00 1.4100 -IC NH2T NO2' NC2' NC1' 0.9600 106.00 180.00 110.10 1.5270 -IC NO4' NC2' *NC1' NH1' 1.4100 105.00 -115.00 110.10 1.1110 -IC NC1' NC3' *NC2 NH2' 1.5270 105.50 115.00 110.10 1.1110 -IC NC2' NC4' *NC3 NH3' 1.5160 111.00 115.00 110.10 1.1110 -IC NC3' NO4' *NC4 NH4' 1.5160 100.64 -115.00 107.24 1.1110 -IC NC4' NO5' *NC5 NH5' 1.5160 110.10 -115.00 109.50 1.1110 -IC NC4' NO5' *NC5 NH5S 1.5160 110.10 115.00 109.50 1.1110 -IC NC3' NC2' NC1' NN1 1.5160 105.50 0.00 113.70 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.10 180.00 105.50 1.5270 -IC NH3T NO3' NC3' NC2' 0.9600 106.00 180.00 110.10 1.5160 -IC NC2' NC1' NN1 NC2 1.5270 113.70 0.00 121.70 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.70 0.00 122.00 1.3500 -IC NN1 NC2 NC3 NC4 1.3150 122.00 0.00 118.00 1.3600 -IC NC2 NC3 NC4 NC5 1.3500 118.00 0.00 118.00 1.3600 -IC NC3 NC4 NC5 NC6 1.3600 118.00 0.00 118.00 1.3500 -IC NC4 NC5 NC6 NN1 1.3600 118.00 0.00 124.51 1.2199 -IC NC5 NC6 NN1 NC2 1.3500 124.51 0.00 119.49 1.3150 -IC NN1 NC2 NC3 NC7 1.3150 122.00 0.00 131.80 1.4800 -IC NC2 NC3 NC7 NO7 1.3500 131.80 0.00 118.50 1.2300 -IC NC2 NC3 NC7 NN7 1.3500 131.80 0.00 113.00 1.3600 -IC NO7 NC7 NN7 NH71 1.2300 120.00 180.00 120.00 1.0000 -IC NO7 NC7 NN7 NH72 1.2300 120.00 0.00 120.00 1.0000 -IC NC2 NC3 NC4 NH4 1.3500 118.00 0.00 121.00 1.0900 -IC NC3 NC4 NC5 NH5 1.3600 118.00 0.00 119.00 1.0900 -IC NC4 NC5 NC6 NH6 1.3600 118.00 0.00 120.50 1.0900 -IC NC6 NN1 NC2 NH2 1.2199 119.49 0.00 117.50 1.0900 -PATCH FIRST NONE LAST NONE - -RESI NADH -2.00 ! C21H27N7O14P2 reduced nicotinamide adenine dinucleotide, jjp1/adm jr. - ! atom names correspond to pdb nomenclature - ! checked for consistency with new NA params, adm jr., 9/98 - ! note that differences with respect to published results exist - ! due to new NA params - -GROUP -ATOM AC4' CG3C51 0.11 ! AH61 AH62 -ATOM AH4' HGA1 0.09 ! \ / -ATOM AO4' OG3C51 -0.40 ! AN6 -ATOM AC1' CG3C51 0.11 ! | -ATOM AH1' HGA1 0.09 ! AC6 -GROUP ! // \ -ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\ -ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8 -ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/ -ATOM AH8 HGR52 0.12 ! / \\ / \ -ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \ - ! \ -ATOM AN1 NG2R62 -0.74 ! \ -ATOM AC2 CG2R64 0.50 ! \ -ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \ -ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \ -ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' -ATOM AC6 CG2R64 0.46 ! \ | | | \ / \ - ! \ NO2 AO2 AH5' AC3'-AC2' AH1' -ATOM AN6 NG2S3 -0.77 ! \ / \ / \ -ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2' -ATOM AH62 HGP4 0.38 ! \ | | -GROUP ! \ AH3T AH2T -ATOM AC2' CG3C51 0.14 ! \ NH71 -ATOM AH2' HGA1 0.09 ! \ \ -ATOM AO2' OG311 -0.65 ! \ NH72-NN7 NH4 NH42 -ATOM AH2T HGP1 0.42 ! \ \ \ / -GROUP ! \ NC7 NC4 -ATOM AC3' CG3C51 0.14 ! \ / \ / \ -ATOM AH3' HGA1 0.09 ! \ NO7 NC3 NC5-NH5 -ATOM AO3' OG311 -0.65 ! \ || || -ATOM AH3T HGP1 0.42 ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 -GROUP ! \ | \ / \ \ / -ATOM AC5' CG321 -0.08 ! NC5'--NC4' NC1'---------NN1 -ATOM AH5' HGA2 0.09 ! | \ / \ -ATOM AH5S HGA2 0.09 ! NH5' NC3'-NC2'NH1' -ATOM AP PG1 1.50 ! / \ / \ -ATOM AO1 OG2P1 -0.82 ! NO3' NH3'NO2'NH2' -ATOM AO2 OG2P1 -0.82 ! | | -ATOM AO5' OG303 -0.62 ! NH3T NH2T -ATOM O3 OG304 -0.68 -ATOM NP PG1 1.50 -ATOM NO1 OG2P1 -0.82 -ATOM NO2 OG2P1 -0.82 -ATOM NO5' OG303 -0.62 -ATOM NC5' CG321 -0.08 -ATOM NH5S HGA2 0.09 -ATOM NH5' HGA2 0.09 -GROUP -ATOM NC2' CG3C51 0.14 -ATOM NH2' HGA1 0.09 -ATOM NO2' OG311 -0.65 -ATOM NH2T HGP1 0.42 -GROUP -ATOM NC3' CG3C51 0.14 -ATOM NH3' HGA1 0.09 -ATOM NO3' OG311 -0.65 -ATOM NH3T HGP1 0.42 -GROUP -ATOM NC1' CG3C51 0.11 -ATOM NH1' HGA1 0.09 -ATOM NC4' CG3C51 0.11 -ATOM NH4' HGA1 0.09 -ATOM NO4' OG3C51 -0.40 -GROUP -ATOM NN1 NG301 -0.27 !N2 -ATOM NC6 CG2D1O -0.06 !C3 -ATOM NH6 HGA4 0.17 !H4 -ATOM NC5 CG2D1 -0.18 !C5 -ATOM NH5 HGA4 0.14 !H6 -ATOM NC4 CG321 -0.28 !C7 -ATOM NH4 HGA2 0.09 !H8 -ATOM NH42 HGA2 0.09 !H17 -ATOM NC3 CG2DC1 0.36 !C9 -ATOM NC2 CG2D1O -0.10 !C10 -ATOM NH2 HGA4 0.14 !H11 -ATOM NC7 CG2O1 0.55 !C12 -ATOM NO7 OG2D1 -0.51 !O13 -ATOM NN7 NG2S2 -0.72 !N14 -ATOM NH71 HGP1 0.26 !H15 ! trans to amide O -ATOM NH72 HGP1 0.32 !H16 ! cis to amide O - -BOND AN1 AC2 AN3 AC4 AC5 AC6 -BOND AC6 AN6 AC5 AN7 AC8 AN9 -BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 -DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 -BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' -BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AH2T AC2' AH2' -BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' -BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 -BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 -BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' -BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' -BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 -BOND NC3 NC4 NC4 NC5 NC6 NN1 -BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 -BOND NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6 -DOUBLE NC2 NC3 NC5 NC6 -IMPR AC6 AC5 AN1 AN6 -IMPR AN6 AH62 AH61 AC6 -IMPR NC6 NC5 NN1 NH6 -IMPR NC2 NC3 NN1 NH2 -IMPR NC7 NC3 NN7 NO7 -DONO AH61 AN6 -DONO AH62 AN6 -DONO AH2T AO2' -DONO AH3T AO3' -ACCE AN1 -ACCE AN3 -ACCE AN7 -ACCE AO4' -ACCE AO2' -ACCE AO3' -ACCE AO5' -ACCE AO1 AP -ACCE AO2 AP -ACCE O3 -ACCE NO1 NP -ACCE NO2 NP -ACCE NO5' -ACCE NO4' -ACCE NO3' -ACCE NO2' -ACCE NO7 -DONO NH2T NO2' -DONO NH3T NO3' -DONO NH71 NN7 -DONO NH72 NN7 -! IC table was beyond repair ==> replaced (kevo) -IC AP O3 NP NO5' 1.6011 92.88 167.64 96.12 1.6600 -IC AP O3 NP NO1 1.6011 92.88 62.12 118.93 1.5360 -IC AP O3 NP NO2 1.6011 92.88 -85.34 112.47 1.5263 -IC NP O3 AP AO5' 1.6074 92.88 169.27 93.16 1.6636 -IC O3 AO5' *AP AO1 1.6011 93.16 -115.15 102.32 1.5255 -IC O3 AO5' *AP AO2 1.6011 93.16 120.82 100.53 1.5378 -IC O3 AP AO5' AC5' 1.6011 93.16 -65.25 117.89 1.4434 -IC AP AO5' AC5' AC4' 1.6636 117.89 -111.08 111.72 1.5437 -IC AC4' AO5' *AC5' AH5' 1.5437 111.72 121.91 113.03 1.1186 -IC AC4' AO5' *AC5' AH5S 1.5437 111.72 -120.24 108.95 1.1118 -IC AO5' AC5' AC4' AC3' 1.4434 111.72 32.23 115.30 1.5403 -IC AC5' AC4' AC3' AO3' 1.5437 115.30 82.44 113.07 1.4340 -IC AH3T AO3' AC3' AC4' 0.9956 102.19 -78.33 113.07 1.5403 -IC AO4' AC3' *AC4' AC5' 1.4436 105.34 -122.02 115.30 1.5437 -IC AC2' AC4' *AC3' AO3' 1.5312 103.02 -124.10 113.07 1.4340 -IC AC4' AC3' AC2' AC1' 1.5403 103.02 34.98 101.18 1.5414 -IC AC3' AC2' AC1' AN9 1.5312 101.18 88.32 111.78 1.4609 -IC AO4' AC1' AN9 AC4 1.4336 105.95 -149.10 127.35 1.3682 -IC AC1' AC4 *AN9 AC8 1.4609 127.35 179.89 106.85 1.3818 -IC AC4 AN9 AC8 AN7 1.3682 106.85 0.34 112.92 1.3338 -IC AC8 AN9 AC4 AC5 1.3818 106.85 -0.12 105.55 1.3970 -IC AC8 AN7 AC5 AC6 1.3338 103.64 -179.39 132.41 1.4083 -IC AN7 AC5 AC6 AN1 1.3924 132.41 179.90 118.87 1.3616 -IC AC5 AC6 AN1 AC2 1.4083 118.87 -0.29 119.53 1.3626 -IC AN9 AC5 *AC4 AN3 1.3682 105.55 -179.81 125.91 1.3450 -IC AC5 AN1 *AC6 AN6 1.4083 118.87 179.60 117.11 1.3448 -IC AN1 AC6 AN6 AH61 1.3616 117.11 -176.96 119.87 0.9980 -IC AH61 AC6 *AN6 AH62 0.9980 119.87 174.83 117.95 0.9930 -IC AN9 AN7 *AC8 AH8 1.3818 112.92 -179.84 125.33 1.0978 -IC AN1 AN3 *AC2 AH2 1.3626 125.37 -179.78 117.21 1.0932 -IC AO4' AC2' *AC1' AH1' 1.4336 107.49 -118.51 111.70 1.1012 -IC AC1' AC3' *AC2' AH2' 1.5414 101.18 120.60 111.56 1.0994 -IC AC2' AC4' *AC3' AH3' 1.5312 103.02 114.75 109.97 1.1020 -IC AC3' AO4' *AC4' AH4' 1.5403 105.34 -116.63 105.95 1.1009 -IC NC5' NO5' NP NO2 1.4353 125.45 -110.33 103.18 1.5263 -IC NP NO5' NC5' NC4' 1.6600 125.45 -100.01 114.36 1.5573 -IC NO5' NC5' NC4' NC3' 1.4353 114.36 42.03 115.36 1.5403 -IC NC5' NC4' NC3' NC2' 1.5573 115.36 -91.03 101.62 1.5376 -IC NC4' NC3' NC2' NC1' 1.5403 101.62 -39.21 100.72 1.5399 -IC NC3' NC2' NC1' NO4' 1.5376 100.72 35.40 105.65 1.4395 -IC NO2' NC2' NC1' NO4' 1.4392 115.62 158.69 105.65 1.4395 -IC NH2T NO2' NC2' NC1' 0.9686 102.30 157.15 115.62 1.5399 -IC NO4' NC2' *NC1' NH1' 1.4395 105.65 -114.11 109.56 1.1015 -IC NC1' NC3' *NC2 NH2' 2.4605 9.08 131.65 26.20 3.7695 -IC NC2' NC4' *NC3 NH3' 4.7247 22.53 -7.48 17.99 6.8615 -IC NC3' NO4' *NC4 NH4' 6.4634 19.31 -56.73 2.93 7.0769 -IC NC4' NO5' *NC5 NH5' 5.1412 29.29 35.30 14.10 6.2151 -IC NC4' NO5' *NC5 NH5S 5.1412 29.29 55.33 24.87 4.9161 -IC NC3' NC2' NC1' NN1 1.5376 100.72 153.61 113.06 1.4871 -IC NO3' NC3' NC2' NC1' 1.4390 111.69 79.56 100.72 1.5399 -IC NH3T NO3' NC3' NC2' 0.9633 102.31 55.04 111.69 1.5376 -IC NC2' NC1' NN1 NC2 1.5399 113.06 115.33 119.55 1.3595 -IC NC1' NN1 NC2 NC3 1.4871 119.55 179.60 123.83 1.3763 -IC NN1 NC2 NC3 NC4 1.3595 123.83 5.03 118.94 1.5428 -IC NC2 NC3 NC4 NC5 1.3763 118.94 -6.70 111.53 1.5189 -IC NC3 NC4 NC5 NC6 1.5428 111.53 5.08 122.32 1.3550 -IC NN1 NC2 NC3 NC7 1.3595 123.83 -158.70 118.33 1.5212 -IC NC2 NC3 NC7 NO7 1.3763 118.33 -160.59 120.47 1.2354 -IC NC2 NC3 NC7 NN7 1.3763 118.33 20.47 119.04 1.3683 -IC NO7 NC7 NN7 NH71 1.2354 120.48 -176.29 120.56 0.9982 -IC NO7 NC7 NN7 NH72 1.2354 120.48 0.52 116.91 0.9963 -IC NC2 NC3 NC4 NH4 1.3763 118.94 -136.51 113.66 1.1068 -IC NC2 NC3 NC4 NH42 1.3763 118.94 108.33 105.96 1.1115 -IC NC3 NC4 NC5 NH5 1.5428 111.53 -149.76 116.93 1.0907 -IC NC4 NC5 NC6 NH6 1.5189 122.32 179.97 119.29 1.0969 -IC NC6 NN1 NC2 NH2 1.3589 121.05 177.95 116.69 1.0900 -IC AC1' AC3' *AC2' AO2' 1.5414 101.18 -118.90 110.89 1.4319 -IC AC3' AC2' AO2' AH2T 1.5312 110.89 -28.83 100.98 0.9715 -PATCH FIRST NONE LAST NONE - -RESI NADP -2.00 ! C21H26N7O17P3 oxidized nicotinamide adenine dinucleotide, - ! NADP+, adm jr. - ! atom names correspond to pdb nomenclature - ! checked for consistency with new NA params, adm jr., 9/98 - ! note that differences with respect to published results exist - ! due to new NA params - -GROUP -ATOM AC4' CG3C51 0.11 ! AH61 AH62 -ATOM AH4' HGA1 0.09 ! \ / -ATOM AO4' OG3C51 -0.40 ! AN6 -ATOM AC1' CG3C51 0.11 ! | -ATOM AH1' HGA1 0.09 ! AC6 -GROUP ! // \ -ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\ -ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8 -ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/ -ATOM AH8 HGR52 0.12 ! / \\ / \ -ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \ - ! \ -ATOM AN1 NG2R62 -0.74 ! \ -ATOM AC2 CG2R64 0.50 ! \ -ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \ -ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \ -ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' -ATOM AC6 CG2R64 0.46 ! \ | | | \ / \ - ! \ NO2 AO2 AH5' AC3'-AC2' AH1' -ATOM AN6 NG2S3 -0.77 ! \ / \ / \ -ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2' -ATOM AH62 HGP4 0.38 ! \ | | -GROUP ! \ AH3T AO1P=AP2==AO2P (-) -ATOM AC2' CG3C51 0.01 ! \ | NH71 -ATOM AH2' HGA1 0.09 ! \ AH2T-AO2T / -ATOM AO2' OG303 -0.62 ! \ NH72-NN7 NH4 -ATOM AP2 PG1 1.50 ! \ \ | -ATOM AO1P OG2P1 -0.82 ! \ NC7 NC4 -ATOM AO2P OG2P1 -0.82 ! \ / \ / \\ -ATOM AO2T OG311 -0.67 ! \ NO7 NC3 NC5-NH5 -ATOM AH2T HGP1 0.33 ! \ || | -GROUP ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 -ATOM AC3' CG3C51 0.14 ! \ | \ / \ \+ // -ATOM AH3' HGA1 0.09 ! NC5'--NC4' NC1'---------NN1 -ATOM AO3' OG311 -0.65 ! | \ / \ -ATOM AH3T HGP1 0.42 ! NH5' NC3'-NC2'NH1' -GROUP ! / \ / \ -ATOM AC5' CG321 -0.08 ! NO3' NH3'NO2'NH2' -ATOM AH5' HGA2 0.09 ! | | -ATOM AH5S HGA2 0.09 ! NH3T NH2T -ATOM AP PG1 1.50 -ATOM AO1 OG2P1 -0.82 -ATOM AO2 OG2P1 -0.82 -ATOM AO5' OG303 -0.62 -ATOM O3 OG304 -0.68 -ATOM NP PG1 1.50 -ATOM NO1 OG2P1 -0.82 -ATOM NO2 OG2P1 -0.82 -ATOM NO5' OG303 -0.62 -ATOM NC5' CG321 -0.08 -ATOM NH5S HGA2 0.09 -ATOM NH5' HGA2 0.09 -GROUP -ATOM NC2' CG3C51 0.14 -ATOM NH2' HGA1 0.09 -ATOM NO2' OG311 -0.65 -ATOM NH2T HGP1 0.42 -GROUP -ATOM NC3' CG3C51 0.14 -ATOM NH3' HGA1 0.09 -ATOM NO3' OG311 -0.65 -ATOM NH3T HGP1 0.42 -GROUP -ATOM NC1' CG3C53 0.11 -ATOM NH1' HGA1 0.09 -ATOM NC4' CG3C51 0.11 -ATOM NH4' HGA1 0.09 -ATOM NO4' OG3C51 -0.40 -GROUP -ATOM NN1 NG2R61 -0.07 -ATOM NC6 CG2R62 0.16 -ATOM NH6 HGR63 0.19 -ATOM NC5 CG2R62 -0.10 -ATOM NH5 HGR63 0.16 -ATOM NC4 CG2R62 -0.05 -ATOM NH4 HGR63 0.16 -ATOM NC3 CG2R62 0.05 -ATOM NC2 CG2R62 0.18 -ATOM NH2 HGR63 0.16 -ATOM NC7 CG2O1 0.68 -ATOM NO7 OG2D1 -0.40 -ATOM NN7 NG2S2 -0.82 -ATOM NH71 HGP1 0.34 ! trans to amide O -ATOM NH72 HGP1 0.36 ! cis to amide O - -BOND AN1 AC2 AN3 AC4 AC5 AC6 -BOND AC6 AN6 AC5 AN7 AC8 AN9 -BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 -DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 -BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' -BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AP2 AC2' AH2' -BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' -BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 -BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 -BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' -BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' -BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 -BOND NC3 NC4 NC5 NC6 -BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 -BOND NN7 NH72 NC4 NH4 NC5 NH5 NC6 NH6 -BOND AP2 AO1P AP2 AO2P AP2 AO2T AO2T AH2T -DOUBLE NC2 NC3 NC4 NC5 NC6 NN1 -IMPR AC6 AC5 AN1 AN6 -IMPR AN6 AH62 AH61 AC6 -IMPR NC7 NC3 NN7 NO7 -DONO AH61 AN6 -DONO AH62 AN6 -DONO AH3T AO3' -ACCE AN1 -ACCE AN3 -ACCE AN7 -ACCE AO4' -ACCE AO2' -ACCE AO3' -ACCE AO5' -ACCE AO1 AP -ACCE AO2 AP -ACCE O3 -ACCE NO1 NP -ACCE NO2 NP -ACCE NO5' -ACCE NO4' -ACCE NO3' -ACCE NO2' -ACCE NO7 -DONO NH2T NO2' -DONO NH3T NO3' -DONO NH71 NN7 -DONO NH72 NN7 -DONO AH2T AO2T -ACCE AO2T -ACCE AO1P -ACCE AO2P -ACCE AO2' -IC AP O3 NP NO5' 1.4863 65.28 -169.00 98.59 1.5977 -IC AC5' AO5' AP O3 1.4232 127.31 -165.10 103.27 1.4863 -IC AC5' AO5' AP AO2 1.4232 127.31 73.33 111.48 1.4836 -IC AH5S AC5' AC4' AC3' 0.9935 120.00 -58.20 111.58 1.6942 -IC AP O3 NP NO1 1.4863 65.28 78.51 108.97 1.4756 -IC AP O3 NP NO2 1.4863 65.28 -54.29 112.88 1.4636 -IC AP AO5' AC5' AC4' 1.5901 127.31 121.29 111.63 1.5491 -IC AO1 AP AO5' AC5' 1.5901 127.31 121.29 127.31 1.4232 -IC AO5' AC5' AC4' AC3' 1.4232 111.63 -58.20 111.58 1.6942 -IC AC5' AC4' AC3' AO3' 1.5491 111.58 128.42 114.19 1.4337 -IC AH3T AO3' AC3' AC4' 0.9671 98.77 147.40 114.19 1.6942 -IC AO4' AC3' *AC4 AC5' 1.8868 112.95 -118.10 111.58 1.5491 -IC AC2' AC4' *AC3' AO3' 1.5097 93.22 -117.72 114.19 1.4337 -IC AC4' AC3' AC2' AC1' 1.6942 93.22 -12.93 117.82 1.5415 -IC AC3' AC2' AC1' AN9 1.5097 117.82 135.56 115.01 1.4847 -IC AO4' AC1' AN9 AC4 1.3646 95.44 -90.72 125.96 1.4013 -IC AC1' AC4 *AN9 AC8 1.4847 125.96 -176.52 105.34 1.3777 -IC AC4 AN9 AC8 AN7 1.4013 105.34 -0.07 114.01 1.3282 -IC AC8 AN9 AC4 AC5 1.3777 105.34 0.11 105.06 1.3782 -IC AC8 AN7 AC5 AC6 1.3282 103.21 -179.92 130.78 1.4146 -IC AN7 AC5 AC6 AN1 1.3814 130.78 -179.94 117.85 1.3482 -IC AC5 AC6 AN1 AC2 1.4146 117.85 -0.14 118.87 1.3300 -IC AN9 AC5 *AC4 AN3 1.4013 105.06 -179.67 126.14 1.3648 -IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419 -IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912 -IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 -IC AC5 AN1 *AC6 AN6 1.4146 117.85 179.89 119.69 1.3419 -IC AN1 AC6 AN6 AH61 1.3482 119.69 -0.39 116.60 0.9912 -IC AH61 AC6 *AN6 AH62 0.9912 116.60 -179.02 116.94 0.9978 -IC AN9 AN7 *AC8 AH8 1.3777 114.01 -179.37 126.34 1.0962 -IC AN1 AN3 *AC2 AH2 1.3300 129.42 179.97 114.82 1.0928 -IC AC1' AC3' *AC2 AO2' 1.5415 117.82 -145.06 114.13 1.4294 -IC AH2' AO2' AC2' AC3' 2.0386 31.12 -93.63 114.13 1.5097 -!IC AH2T AO2' AC2' AC3' 0.9953 99.36 -93.63 114.13 1.5097 -IC AO4' AC2' *AC1' AH1' 1.3646 120.77 -114.99 109.65 1.1105 -IC AC1' AC3' *AC2 AH2' 1.5415 117.82 108.23 86.44 1.0999 -IC AC2' AC4' *AC3' AH3' 1.5097 93.22 117.28 111.94 1.1110 -IC AC3' AO4' *AC4 AH4' 1.6942 112.95 -140.26 57.99 1.0000 -IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 -IC AC4' AO5' *AC5 AH5' 1.5491 111.63 -123.75 111.23 1.1111 -IC NC5' NO5' NP NO2 1.4451 128.40 -49.72 108.83 1.4636 -IC NH5S NC5' NO5' NP 1.1110 109.50 115.00 128.40 1.5977 -IC NH5' NC5' NO5' NP 1.1110 109.50 -115.00 128.40 1.5977 -IC NP NO5' NC5' NC4' 1.5977 128.40 0.00 110.10 1.5160 -IC NO5' NC5' NC4' NC3' 1.4451 110.10 0.00 108.50 1.5160 -IC NC5' NC4' NC3' NC2' 1.5160 108.50 0.00 111.00 1.5160 -IC NC4' NC3' NC2' NC1' 1.5160 111.00 0.00 105.50 1.5270 -IC NC3' NC2' NC1' NO4' 1.5160 105.50 0.00 105.00 1.4100 -IC NC2' NC1' NO4' NC4' 1.5270 105.00 0.00 117.86 1.4712 -IC NO2' NC2' NC1' NO4' 1.4200 110.10 180.00 105.00 1.4100 -IC NH2T NO2' NC2' NC1' 0.9600 106.00 180.00 110.10 1.5270 -IC NO4' NC2' *NC1' NH1' 1.4100 105.00 -115.00 110.10 1.1110 -IC NC1' NC3' *NC2 NH2' 1.5270 105.50 115.00 110.10 1.1110 -IC NC2' NC4' *NC3 NH3' 1.5160 111.00 115.00 110.10 1.1110 -IC NC3' NO4' *NC4 NH4' 1.5160 100.64 -115.00 107.24 1.1110 -IC NC4' NO5' *NC5 NH5' 1.5160 110.10 -115.00 109.50 1.1110 -IC NC4' NO5' *NC5 NH5S 1.5160 110.10 115.00 109.50 1.1110 -IC NC3' NC2' NC1' NN1 1.5160 105.50 0.00 113.70 1.4800 -IC NO3' NC3' NC2' NC1' 1.4200 110.10 180.00 105.50 1.5270 -IC NH3T NO3' NC3' NC2' 0.9600 106.00 180.00 110.10 1.5160 -IC NC2' NC1' NN1 NC2 1.5270 113.70 0.00 121.70 1.3150 -IC NC1' NN1 NC2 NC3 1.4800 121.70 0.00 122.00 1.3500 -IC NN1 NC2 NC3 NC4 1.3150 122.00 0.00 118.00 1.3600 -IC NC2 NC3 NC4 NC5 1.3500 118.00 0.00 118.00 1.3600 -IC NC3 NC4 NC5 NC6 1.3600 118.00 0.00 118.00 1.3500 -IC NC4 NC5 NC6 NN1 1.3600 118.00 0.00 124.51 1.2199 -IC NC5 NC6 NN1 NC2 1.3500 124.51 0.00 119.49 1.3150 -IC NN1 NC2 NC3 NC7 1.3150 122.00 0.00 131.80 1.4800 -IC NC2 NC3 NC7 NO7 1.3500 131.80 0.00 118.50 1.2300 -IC NC2 NC3 NC7 NN7 1.3500 131.80 0.00 113.00 1.3600 -IC NO7 NC7 NN7 NH71 1.2300 0.00 180.00 120.00 1.0000 -IC NO7 NC7 NN7 NH72 1.2300 0.00 0.00 120.00 1.0000 -IC NC2 NC3 NC4 NH4 1.3500 118.00 0.00 121.00 1.0900 -IC NC3 NC4 NC5 NH5 1.3600 118.00 0.00 119.00 1.0900 -IC NC4 NC5 NC6 NH6 1.3600 118.00 0.00 120.50 1.0900 -IC NC6 NN1 NC2 NH2 1.2199 119.49 0.00 117.50 1.0900 -IC AC3' AC2' AO2' AP2 0.0000 000.00 180.00 000.00 0.0000 -IC AC2' AO2' AP2 AO2T 0.0000 000.00 -39.52 000.00 0.0000 -IC AO2T AO2' *AP2 AO1P 0.0000 000.00 -115.82 000.00 0.0000 -IC AO2T AO2' *AP2 AO2P 0.0000 000.00 115.90 000.00 0.0000 -IC AH2T AO2T AP2 AO2' 0.0000 000.00 180.00 000.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI NDPH -3.00 ! C21H27N7O17P3 reduced nicotinamide adenine dinucleotide - ! NADPH, VARNAI/adm jr. - ! from RESI NADH and 3PHO - ! checked for consistency with new NA params, adm jr., 9/98 - ! note that differences with respect to published results exist - ! due to new NA params - -GROUP -ATOM AC4' CG3C51 0.11 ! AH61 AH62 -ATOM AH4' HGA1 0.09 ! \ / -ATOM AO4' OG3C51 -0.40 ! AN6 -ATOM AC1' CG3C51 0.11 ! | -ATOM AH1' HGA1 0.09 ! AC6 -GROUP ! // \ -ATOM AC5 CG2RC0 0.28 ! AN1 AC5--AN7\\ -ATOM AN7 NG2R50 -0.71 ! | || AC8-AH8 -ATOM AC8 CG2R53 0.34 ! AC2 AC4--AN9/ -ATOM AH8 HGR52 0.12 ! / \\ / \ -ATOM AN9 NG2R51 -0.05 ! AH2 AN3 \ - ! \ -ATOM AN1 NG2R62 -0.74 ! \ -ATOM AC2 CG2R64 0.50 ! \ -ATOM AH2 HGR62 0.13 ! NO1 AO1 AH5sAH4' AO4' \ -ATOM AN3 NG2R62 -0.75 ! | | | \ / \ \ -ATOM AC4 CG2RC0 0.43 ! NO5'NP-O3--AP-AO5'-AC5'-AC4' AC1' -ATOM AC6 CG2R64 0.46 ! \ | | | \ / \ - ! \ NO2 AO2 AH5' AC3'-AC2' AH1' -ATOM AN6 NG2S3 -0.77 ! \ / \ / \ -ATOM AH61 HGP4 0.38 ! \ AO3' AH3'AO2'AH2' -ATOM AH62 HGP4 0.38 ! \ | | -GROUP ! \ AH3T AO1P=AP2==AO2P (-) -ATOM AC2' CG3C51 0.01 ! \ | NH71 -ATOM AH2' HGA1 0.09 ! \ AH2T-AO2T / -ATOM AO2' OG303 -0.62 ! \ NH72-NN7 NH4 NH42 -ATOM AP2 PG1 1.50 ! \ \ \ / -ATOM AO1P OG2P1 -0.82 ! \ NC7 NC4 -ATOM AO2P OG2P1 -0.82 ! \ / \ / \ -ATOM AO2T OG311 -0.67 ! \ NO7 NC3 NC5-NH5 -ATOM AH2T HGP1 0.33 ! \ || || -GROUP ! \ NH5s NH4'NO4' NH2-NC2 NC6-NH6 -ATOM AC3' CG3C51 0.14 ! \ | \ / \ \ / -ATOM AH3' HGA1 0.09 ! NC5'--NC4' NC1'---------NN1 -ATOM AO3' OG311 -0.65 ! | \ / \ -ATOM AH3T HGP1 0.42 ! NH5' NC3'-NC2'NH1' -GROUP ! / \ / \ -ATOM AC5' CG321 -0.08 ! NO3' NH3'NO2'NH2' -ATOM AH5' HGA2 0.09 ! | | -ATOM AH5S HGA2 0.09 ! NH3T NH2T -ATOM AP PG1 1.50 -ATOM AO1 OG2P1 -0.82 -ATOM AO2 OG2P1 -0.82 -ATOM AO5' OG303 -0.62 -ATOM O3 OG304 -0.68 -ATOM NP PG1 1.50 -ATOM NO1 OG2P1 -0.82 -ATOM NO2 OG2P1 -0.82 -ATOM NO5' OG303 -0.62 -ATOM NC5' CG321 -0.08 -ATOM NH5S HGA2 0.09 -ATOM NH5' HGA2 0.09 -GROUP -ATOM NC2' CG3C51 0.14 -ATOM NH2' HGA1 0.09 -ATOM NO2' OG311 -0.65 -ATOM NH2T HGP1 0.42 -GROUP -ATOM NC3' CG3C51 0.14 -ATOM NH3' HGA1 0.09 -ATOM NO3' OG311 -0.65 -ATOM NH3T HGP1 0.42 -GROUP -ATOM NC1' CG3C51 0.11 -ATOM NH1' HGA1 0.09 -ATOM NC4' CG3C51 0.11 -ATOM NH4' HGA1 0.09 -ATOM NO4' OG3C51 -0.40 -GROUP -ATOM NN1 NG301 -0.27 !N2 -ATOM NC6 CG2D1O -0.06 !C3 -ATOM NH6 HGA4 0.17 !H4 -ATOM NC5 CG2D1 -0.18 !C5 -ATOM NH5 HGA4 0.14 !H6 -ATOM NC4 CG321 -0.28 !C7 -ATOM NH4 HGA2 0.09 !H8 -ATOM NH42 HGA2 0.09 !H17 -ATOM NC3 CG2DC1 0.36 !C9 -ATOM NC2 CG2D1O -0.10 !C10 -ATOM NH2 HGA4 0.14 !H11 -ATOM NC7 CG2O1 0.55 !C12 -ATOM NO7 OG2D1 -0.51 !O13 -ATOM NN7 NG2S2 -0.72 !N14 -ATOM NH71 HGP1 0.26 !H15 ! trans to amide O -ATOM NH72 HGP1 0.32 !H16 ! cis to amide O -BOND AN1 AC2 AN3 AC4 AC5 AC6 -BOND AC6 AN6 AC5 AN7 AC8 AN9 -BOND AN9 AC4 AC2 AH2 AN6 AH61 AN6 AH62 AC8 AH8 -DOUBLE AC6 AN1 AC2 AN3 AC4 AC5 AN7 AC8 -BOND AN9 AC1' AC1' AC2' AC2' AC3' AC3' AC4' AC4' AO4' -BOND AO4' AC1' AC1' AH1' AC2' AO2' AO2' AP2 AC2' AH2' -BOND AC3' AH3' AC3' AO3' AO3' AH3T AC4' AH4' AC4' AC5' -BOND AC5' AH5S AC5' AH5' AC5' AO5' AO5' AP AP AO1 -BOND AP AO2 AP O3 O3 NP NP NO1 NP NO2 -BOND NP NO5' NO5' NC5' NC5' NH5S NC5' NH5' NC5' NC4' -BOND NC4' NO4' NO4' NC1' NC1' NC2' NC2' NC3' NC3' NC4' -BOND NC1' NH1' NC2' NH2' NC2' NO2' NO2' NH2T NC3' NH3' -BOND NC3' NO3' NO3' NH3T NC4' NH4' NC1' NN1 NN1 NC2 -BOND NC3 NC4 NC4 NC5 NC6 NN1 -BOND NC2 NH2 NC3 NC7 NC7 NO7 NC7 NN7 NN7 NH71 -BOND NN7 NH72 NC4 NH4 NC4 NH42 NC5 NH5 NC6 NH6 -BOND AP2 AO1P AP2 AO2P AP2 AO2T AO2T AH2T -DOUBLE NC2 NC3 NC5 NC6 -IMPR AC6 AC5 AN1 AN6 -IMPR AN6 AH62 AH61 AC6 -IMPR NC6 NC5 NN1 NH6 -IMPR NC2 NC3 NN1 NH2 -IMPR NC7 NC3 NN7 NO7 -DONO AH61 AN6 -DONO AH62 AN6 -DONO AH3T AO3' -ACCE AN1 -ACCE AN3 -ACCE AN7 -ACCE AO4' -ACCE AO3' -ACCE AO5' -ACCE AO1 AP -ACCE AO2 AP -ACCE O3 -ACCE NO1 NP -ACCE NO2 NP -ACCE NO5' -ACCE NO4' -ACCE NO3' -ACCE NO2' -ACCE NO7 -DONO NH2T NO2' -DONO NH3T NO3' -DONO NH71 NN7 -DONO NH72 NN7 -DONO AH2T AO2T -ACCE AO2T -ACCE AO1P -ACCE AO2P -ACCE AO2' -! IC table was beyond repair ==> replaced (kevo) -IC AP O3 NP NO5' 1.5954 101.60 146.76 97.71 1.6612 -IC AP O3 NP NO1 1.5954 101.60 37.78 120.83 1.5331 -IC AP O3 NP NO2 1.5954 101.60 -103.74 108.35 1.5264 -IC NP O3 AP AO5' 1.6061 101.60 164.74 96.46 1.6655 -IC O3 AO5' *AP AO1 1.5954 96.46 -112.08 103.67 1.5327 -IC O3 AO5' *AP AO2 1.5954 96.46 120.37 104.32 1.5300 -IC O3 AP AO5' AC5' 1.5954 96.46 -55.54 115.61 1.4409 -IC AP AO5' AC5' AC4' 1.6655 115.61 -176.43 112.56 1.5479 -IC AC4' AO5' *AC5' AH5' 1.5479 112.56 120.22 110.27 1.1161 -IC AC4' AO5' *AC5' AH5S 1.5479 112.56 -120.20 110.70 1.1158 -IC AO5' AC5' AC4' AC3' 1.4409 112.56 51.86 114.73 1.5409 -IC AC5' AC4' AC3' AO3' 1.5479 114.73 138.72 111.81 1.4297 -IC AH3T AO3' AC3' AC4' 0.9769 98.08 131.19 111.81 1.5409 -IC AO4' AC3' *AC4' AC5' 1.4383 107.54 -123.87 114.73 1.5479 -IC AC2' AC4' *AC3' AO3' 1.5457 105.32 -117.01 111.81 1.4297 -IC AC4' AC3' AC2' AC1' 1.5409 105.32 -20.11 102.83 1.5465 -IC AC3' AC2' AC1' AN9 1.5457 102.83 133.28 112.16 1.4587 -IC AO4' AC1' AN9 AC4 1.4312 106.95 -116.73 127.46 1.3677 -IC AC1' AC4 *AN9 AC8 1.4587 127.46 -179.84 106.79 1.3782 -IC AC4 AN9 AC8 AN7 1.3677 106.79 0.68 113.34 1.3348 -IC AC8 AN9 AC4 AC5 1.3782 106.79 -0.37 105.46 1.3976 -IC AC8 AN7 AC5 AC6 1.3348 103.19 179.17 132.19 1.4074 -IC AN7 AC5 AC6 AN1 1.3939 132.19 -179.58 119.12 1.3630 -IC AC5 AC6 AN1 AC2 1.4074 119.12 -0.76 119.15 1.3635 -IC AN9 AC5 *AC4 AN3 1.3677 105.46 179.47 125.74 1.3491 -IC AC5 AN1 *AC6 AN6 1.4074 119.12 -178.70 117.19 1.3459 -IC AN1 AC6 AN6 AH61 1.3630 117.19 175.38 119.41 0.9983 -IC AH61 AC6 *AN6 AH62 0.9983 119.41 -173.82 118.04 0.9911 -IC AN9 AN7 *AC8 AH8 1.3782 113.34 -179.89 124.72 1.0924 -IC AN1 AN3 *AC2 AH2 1.3635 125.66 -177.12 116.89 1.0924 -IC AO4' AC2' *AC1' AH1' 1.4312 109.65 -115.54 110.14 1.1011 -IC AC1' AC3' *AC2' AH2' 1.5465 102.83 118.17 107.40 1.1056 -IC AC2' AC4' *AC3' AH3' 1.5457 105.32 120.87 111.10 1.0996 -IC AC3' AO4' *AC4' AH4' 1.5409 107.54 -117.93 106.34 1.1019 -IC NC5' NO5' NP NO2 1.4347 124.65 -95.76 105.77 1.5264 -IC NP NO5' NC5' NC4' 1.6612 124.65 -102.77 115.34 1.5645 -IC NO5' NC5' NC4' NC3' 1.4347 115.34 72.35 114.08 1.5406 -IC NC5' NC4' NC3' NC2' 1.5645 114.08 -96.03 100.78 1.5383 -IC NC4' NC3' NC2' NC1' 1.5406 100.78 -41.51 100.30 1.5383 -IC NC3' NC2' NC1' NO4' 1.5383 100.30 39.58 104.62 1.4444 -IC NO2' NC2' NC1' NO4' 1.4360 117.19 163.91 104.62 1.4444 -IC NH2T NO2' NC2' NC1' 0.9842 100.86 159.27 117.19 1.5383 -IC NO4' NC2' *NC1' NH1' 1.4444 104.62 -113.82 109.33 1.1012 -IC NC1' NC3' *NC2 NH2' 2.4561 9.02 118.36 26.48 3.8155 -IC NC2' NC4' *NC3 NH3' 4.7358 22.19 -3.45 17.84 6.8914 -IC NC3' NO4' *NC4 NH4' 6.4975 19.19 -28.86 1.80 7.1052 -IC NC4' NO5' *NC5 NH5' 5.2257 29.02 -4.03 10.68 6.4109 -IC NC4' NO5' *NC5 NH5S 5.2257 29.02 51.20 19.04 5.7156 -IC NC3' NC2' NC1' NN1 1.5383 100.30 157.86 113.54 1.4868 -IC NO3' NC3' NC2' NC1' 1.4402 112.92 77.43 100.30 1.5383 -IC NH3T NO3' NC3' NC2' 0.9765 102.62 77.94 112.92 1.5383 -IC NC2' NC1' NN1 NC2 1.5383 113.54 116.11 119.27 1.3589 -IC NC1' NN1 NC2 NC3 1.4868 119.27 179.46 123.90 1.3767 -IC NN1 NC2 NC3 NC4 1.3589 123.90 5.63 118.97 1.5415 -IC NC2 NC3 NC4 NC5 1.3767 118.97 -6.62 111.44 1.5185 -IC NC3 NC4 NC5 NC6 1.5415 111.44 4.92 122.41 1.3553 -IC NN1 NC2 NC3 NC7 1.3589 123.90 -157.15 117.98 1.5220 -IC NC2 NC3 NC7 NO7 1.3767 117.98 -162.23 120.57 1.2364 -IC NC2 NC3 NC7 NN7 1.3767 117.98 18.92 119.12 1.3682 -IC NO7 NC7 NN7 NH71 1.2364 120.30 -176.87 120.26 0.9992 -IC NO7 NC7 NN7 NH72 1.2364 120.30 1.04 117.08 0.9956 -IC NC2 NC3 NC4 NH4 1.3767 118.97 -136.44 113.82 1.1070 -IC NC2 NC3 NC4 NH42 1.3767 118.97 108.13 105.93 1.1113 -IC NC3 NC4 NC5 NH5 1.5415 111.44 -151.27 117.50 1.0907 -IC NC4 NC5 NC6 NH6 1.5185 122.41 178.77 119.10 1.0963 -IC NC6 NN1 NC2 NH2 1.3587 120.94 176.28 116.55 1.0900 -IC AC1' AC3' *AC2' AO2' 1.5465 102.83 -119.62 111.15 1.4465 -IC AC3' AC2' AO2' AP2 1.5457 111.15 -174.33 121.36 1.5853 -IC AC2' AO2' AP2 AO2T 1.4465 121.36 -92.28 103.37 1.5606 -IC AO2T AO2' *AP2 AO1P 1.5606 103.37 -113.56 111.24 1.4737 -IC AO2T AO2' *AP2 AO2P 1.5606 103.37 109.47 111.16 1.4708 -IC AO2' AP2 AO2T AH2T 1.5853 103.37 81.16 108.83 0.9674 -PATCH FIRST NONE LAST NONE - -!toppar_amines.str - -RESI AMM1 0.00 ! NH3 Ammonia -GROUP -ATOM N1 NG331 -1.125 -ATOM H11 HGPAM3 0.375 -ATOM H12 HGPAM3 0.375 -ATOM H13 HGPAM3 0.375 -BOND N1 H11 N1 H12 N1 H13 -IC H11 H12 *N1 H13 0.0 0.0 120. 0.0 0.0 -IC H13 H11 *N1 H12 0.0 0.0 120. 0.0 0.0 !redundant definition needed to enable seeding. - -RESI MAM1 0.00 ! CH5N methylamine -GROUP -ATOM N1 NG321 -0.99 -ATOM C1 CG3AM2 -0.06 ! HC1 HN1 -ATOM HN1 HGPAM2 0.39 ! \ / -ATOM HN2 HGPAM2 0.39 ! HC2-C1---N1 -ATOM HC1 HGAAM2 0.09 ! / \ -ATOM HC2 HGAAM2 0.09 ! HC3 HN2 -ATOM HC3 HGAAM2 0.09 -BOND N1 C1 N1 HN1 N1 HN2 -BOND C1 HC1 C1 HC2 C1 HC3 -IC N1 HC1 *C1 HC2 0.00 0.00 120.0 0.0 0.0 -IC N1 HC1 *C1 HC3 0.00 0.00 -120.0 0.0 0.0 -IC HC1 C1 N1 HN1 0.00 0.00 180.0 0.0 0.0 -IC C1 HN1 *N1 HN2 0.00 0.00 120.0 0.0 0.0 - -RESI DMAM 0.00 ! C2H7N dimethylamine -GROUP -ATOM N1 NG311 -0.82 -ATOM HN1 HGPAM1 0.40 -ATOM C1 CG3AM1 -0.06 ! H11 HN1 -ATOM C2 CG3AM1 -0.06 ! \ / -ATOM H11 HGAAM1 0.09 ! H12-C1---N1 -ATOM H12 HGAAM1 0.09 ! / \ -ATOM H13 HGAAM1 0.09 ! H13 C2-H23 -ATOM H21 HGAAM1 0.09 ! / \ -ATOM H22 HGAAM1 0.09 ! H21 H22 -ATOM H23 HGAAM1 0.09 -BOND N1 HN1 N1 C1 N1 C2 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -IC C1 N1 C2 H21 0.00 0.00 180.0 0.0 0.0 -IC N1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 -IC N1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 -IC C1 C2 *N1 HN1 0.00 0.00 120.0 0.0 0.0 -IC C2 N1 C1 H11 0.00 0.00 180.0 0.0 0.0 -IC N1 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 -IC N1 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 - -RESI TMAM 0.00 ! C3H9N trimethylamine, adm jr. -GROUP ! H31 H32 -ATOM N1 NG301 -0.63 ! \ / -ATOM C1 CG3AM0 -0.06 ! H11 C3-H33 -ATOM C2 CG3AM0 -0.06 ! \ / -ATOM C3 CG3AM0 -0.06 ! H12-C1---N1 -ATOM H11 HGAAM0 0.09 ! / \ -ATOM H12 HGAAM0 0.09 ! H13 C2-H23 -ATOM H13 HGAAM0 0.09 ! / \ -ATOM H21 HGAAM0 0.09 ! H21 H22 -ATOM H22 HGAAM0 0.09 -ATOM H23 HGAAM0 0.09 -ATOM H31 HGAAM0 0.09 -ATOM H32 HGAAM0 0.09 -ATOM H33 HGAAM0 0.09 -BOND N1 C1 N1 C2 N1 C3 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -IC C1 C2 *N1 C3 0.00 0.00 120.0 0.0 0.0 -IC C2 N1 C1 H11 0.00 0.00 180.0 0.0 0.0 -IC N1 H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 -IC N1 H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 -IC C1 N1 C2 H21 0.00 0.00 180.0 0.0 0.0 -IC N1 H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 -IC N1 H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 -IC C1 N1 C3 H31 0.00 0.00 180.0 0.0 0.0 -IC N1 H31 *C3 H32 0.00 0.00 120.0 0.0 0.0 -IC N1 H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0 - -!toppar_prot_na_all.str -RESI PPH1 -1.00 ! C6H6O4P phenol phosphate residue -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 ! CD1--CE1 -ATOM HD1 HGR61 0.115 ! // \\ -GROUP ! HG--CG CZ--OH O2-H2 -ATOM CD2 CG2R61 -0.115 ! \ __ / \ / -ATOM HD2 HGR61 0.115 ! CD2--CE2 P1 (-) -GROUP ! | | // \\ -ATOM CE1 CG2R61 -0.21 ! HD2 HE2 O4 O3 -ATOM HE1 HGR61 0.21 -GROUP -ATOM CE2 CG2R61 -0.21 -ATOM HE2 HGR61 0.21 -GROUP -ATOM CZ CG2R61 -0.16 -ATOM OH OG303 -0.36 -ATOM P1 PG1 1.40 -ATOM O2 OG311 -0.75 -ATOM H2 HGP1 0.39 -ATOM O3 OG2P1 -0.76 -ATOM O4 OG2P1 -0.76 - -BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 -BOND CE1 CZ CE2 CZ CZ OH -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 -BOND P1 OH P1 O2 P1 O3 P1 O4 -BOND O2 H2 - -! IC table -IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750 -IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750 -IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750 -IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800 -IC CE2 CE1 *CZ OH 1.3750 120.00 180.00 120.00 1.3800 -IC CE1 CZ OH P1 1.3750 120.00 90.00 120.00 1.6100 -IC CZ OH P1 O2 1.3800 120.00 300.00 108.00 1.5800 -IC O2 OH *P1 O3 1.5800 108.00 120.00 103.00 1.4800 -IC O2 OH *P1 O4 1.5800 108.00 -120.00 103.00 1.4800 -IC OH P1 O2 H2 1.6100 108.00 180.00 115.00 0.9600 - -RESI BMPH -1.00 ! C7H8O3P Benzylphosphonate -GROUP -ATOM CG CG2R61 -0.115 ! HD1 HE1 -ATOM HG HGR61 0.115 ! | | -GROUP ! CD1--CE1 HH1 O2-H2 -ATOM CD1 CG2R61 -0.115 ! // \\ \ / -ATOM HD1 HGR61 0.115 ! HG--CG CZ---CH---P1 (-) -GROUP ! \ __ / / //\\ -ATOM CD2 CG2R61 -0.115 ! CD2--CE2 HH2 O4 O3 -ATOM HD2 HGR61 0.115 ! | | -GROUP ! HD2 HE2 -ATOM CE1 CG2R61 -0.21 -ATOM HE1 HGR61 0.24 -ATOM CE2 CG2R61 -0.21 -ATOM HE2 HGR61 0.24 -ATOM CZ CG2R61 -0.44 -ATOM CH CG321 -0.18 -ATOM HH1 HGA2 0.09 -ATOM HH2 HGA2 0.09 -ATOM P1 PG1 1.53 -ATOM O2 OG311 -0.79 -ATOM H2 HGP1 0.36 -ATOM O3 OG2P1 -0.86 -ATOM O4 OG2P1 -0.86 - ! NA ATOM TYPE -BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 -BOND CE1 CZ CE2 CZ CZ CH -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 -BOND CH HH1 CH HH2 CH P1 P1 O2 P1 O3 -BOND P1 O4 O2 H2 -! IC table -IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750 -IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750 -IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750 -IC CE2 CE1 *CZ CH 1.3750 120.00 180.00 122.30 1.4900 -IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800 -IC CE1 CZ CH P1 1.3750 122.30 270.00 111.00 1.8800 -IC P1 CZ *CH HH1 1.8800 111.00 120.00 107.50 1.1110 -IC HH1 CZ *CH HH2 1.1110 107.50 -120.00 107.50 1.1110 -IC CZ CH P1 O2 1.4900 111.00 180.00 93.00 1.5800 -IC O2 CH *P1 O3 1.5800 93.00 120.00 103.00 1.4800 -IC O2 CH *P1 O4 1.5800 93.00 -120.00 103.00 1.4800 -IC CH P1 O2 H2 1.8800 93.00 120.00 115.00 0.9600 - -RESI BMPD -2.00 ! C7H7O3P Benzylphosphonate dianionic -GROUP -ATOM CG CG2R61 -0.115 ! HD1 HE1 -ATOM HG HGR61 0.115 ! | | -GROUP ! CD1--CE1 HH1 O2 -ATOM CD1 CG2R61 -0.115 ! // \\ \ / -ATOM HD1 HGR61 0.115 ! HG--CG CZ---CH---P1 (-2) -GROUP ! \ __ / / //\\ -ATOM CD2 CG2R61 -0.115 ! CD2--CE2 HH2 O4 O3 -ATOM HD2 HGR61 0.115 ! | | -GROUP HD2 HE2 -ATOM CE1 CG2R61 -0.24 -ATOM HE1 HGR61 0.26 -ATOM CE2 CG2R61 -0.24 -ATOM HE2 HGR61 0.26 -ATOM CZ CG2R61 -0.45 -ATOM CH CG321 -0.28 -ATOM HH1 HGA2 0.09 -ATOM HH2 HGA2 0.09 -ATOM P1 PG2 1.90 -ATOM O2 OG2P1 -1.13 -ATOM O3 OG2P1 -1.13 -ATOM O4 OG2P1 -1.13 -BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 -BOND CE1 CZ CE2 CZ CZ CH -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 -BOND CH HH1 CH HH2 CH P1 P1 O2 P1 O3 -BOND P1 O4 -! IC table - -IC CE1 CZ CH P1 0.0000 000.00 90.00 000.00 0.0000 -IC CZ CH P1 O2 0.0000 000.00 180.00 000.00 0.0000 -IC O2 CH *P1 O3 0.0000 000.00 -115.82 000.00 0.0000 -IC O2 CH *P1 O3 0.0000 000.00 -115.82 000.00 0.0000 -IC O2 CH *P1 O4 0.0000 000.00 115.90 000.00 0.0000 -IC CD1 CE1 CZ CH 0.0000 000.00 180.00 000.00 0.0000 -IC HD1 CD1 CG CD2 0.0000 000.00 180.00 000.00 0.0000 -IC CG CD1 CE1 CZ 0.0000 000.00 0.00 000.00 0.0000 -IC HG CG CD1 CE1 0.0000 000.00 180.00 000.00 0.0000 -IC CD2 CG CD1 CE1 0.0000 000.00 0.00 000.00 0.0000 -IC HD2 CD2 CG HG 0.0000 000.00 0.00 000.00 0.0000 -IC CE2 CD2 CG CD1 0.0000 000.00 0.00 000.00 0.0000 -IC HH1 CH P1 O3 0.0000 000.00 180.00 000.00 0.0000 -IC HH2 CH P1 O3 0.0000 000.00 0.00 000.00 0.0000 -IC HE1 CE1 CD1 HD1 0.0000 000.00 0.00 000.00 0.0000 -IC HE2 CE2 CD2 HD2 0.0000 000.00 0.00 000.00 0.0000 - -RESI BDFP -1.00 ! C7H6F2O3P Difuorobenzylphosphonate -GROUP -ATOM CG CG2R61 -0.115 ! HD1 HE1 -ATOM HG HGR61 0.115 ! | | -GROUP CD1--CE1 F1 O2-H2 -ATOM CD1 CG2R61 -0.115 ! // \\ \ / -ATOM HD1 HGR61 0.115 ! HG--CG CZ---CF---P1 (-) -GROUP \ __ / / //\\ -ATOM CD2 CG2R61 -0.115 ! CD2--CE2 F2 O4 O3 -ATOM HD2 HGR61 0.115 ! | | -GROUP HD2 HE2 -ATOM CE1 CG2R61 -0.21 -ATOM HE1 HGR61 0.24 -ATOM CE2 CG2R61 -0.21 -ATOM HE2 HGR61 0.24 -ATOM CZ CG2R61 -0.40 -ATOM CF CG312 0.21 -ATOM F1 FGA2 -0.17 -ATOM F2 FGA2 -0.17 -ATOM P1 PG1 1.43 -ATOM O2 OG311 -0.72 -ATOM H2 HGP1 0.36 -ATOM O3 OG2P1 -0.80 -ATOM O4 OG2P1 -0.80 - -BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 -BOND CE1 CZ CE2 CZ CZ CF -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 -BOND CF F1 CF F2 CF P1 P1 O2 P1 O3 -BOND P1 O4 O2 H2 -! IC table -IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750 -IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750 -IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750 -IC CE2 CE1 *CZ CF 1.3750 120.00 180.00 120.00 1.4500 -IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800 -IC CE1 CZ CF P1 1.3750 120.00 270.00 115.00 1.8800 -IC P1 CZ *CF F1 1.8800 115.00 120.00 118.00 1.3530 -IC F1 CZ *CF F2 1.3530 118.00 -120.00 118.00 1.3530 -IC CZ CF P1 O2 1.4500 115.00 180.00 86.00 1.5800 -IC O2 CF *P1 O3 1.5800 86.00 120.00 95.00 1.4800 -IC O2 CF *P1 O4 1.5800 86.00 -120.00 95.00 1.4800 -IC CF P1 O2 H2 1.8800 86.00 180.00 115.00 0.9600 - -RESI BDFD -2.00 ! C7H5F2O3P Difuorobenzylphosphonate dianionic, chris -GROUP -ATOM CG CG2R61 -0.115 ! HD1 HE1 -ATOM HG HGR61 0.115 ! | | -GROUP CD1--CE1 F1 O2 -ATOM CD1 CG2R61 -0.115 ! // \\ \ / -ATOM HD1 HGR61 0.115 ! HG--CG CZ---CF---P1 (-2) -GROUP \ __ / / //\\ -ATOM CD2 CG2R61 -0.115 ! CD2--CE2 F2 O4 O3 -ATOM HD2 HGR61 0.115 ! | | -GROUP HD2 HE2 -ATOM CE1 CG2R61 -0.24 -ATOM HE1 HGR61 0.26 -ATOM CE2 CG2R61 -0.24 -ATOM HE2 HGR61 0.26 -ATOM CZ CG2R61 -0.36 -ATOM CF CG312 0.24 -ATOM F1 FGA2 -0.28 -ATOM F2 FGA2 -0.28 -ATOM P1 PG2 2.00 -ATOM O2 OG2P1 -1.12 -ATOM O3 OG2P1 -1.12 -ATOM O4 OG2P1 -1.12 - -BOND CG CD1 CG CD2 CD1 CE1 CD2 CE2 -BOND CE1 CZ CE2 CZ CZ CF -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 -BOND CF F1 CF F2 CF P1 P1 O2 P1 O3 -BOND P1 O4 - -! IC table -IC CD2 CG CD1 CE1 1.3750 120.00 0.00 120.00 1.3750 -IC CD1 CG CD2 CE2 1.3750 120.00 0.00 120.00 1.3750 -IC CG CD1 CE1 CZ 1.3750 120.00 0.00 120.00 1.3750 -IC CE2 CE1 *CZ CF 1.3750 120.00 180.00 120.00 1.4500 -IC CD1 CD2 *CG HG 1.3750 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.3750 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.3750 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.3750 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.3750 120.00 180.00 120.00 1.0800 -IC CE1 CZ CF P1 1.3750 120.00 90.00 115.00 1.8800 -IC P1 CZ *CF F1 1.8800 115.00 120.00 118.00 1.3530 -IC F1 CZ *CF F2 1.3530 118.00 -120.00 118.00 1.3530 -IC CZ CF P1 O2 1.4500 115.00 180.00 95.00 1.4800 -IC O2 CF *P1 O3 1.4800 95.00 120.00 95.00 1.4800 -IC O2 CF *P1 O4 1.4800 95.00 -120.00 95.00 1.4800 - -RESI EP_2 -2.00 ! C2H5O4P Ethylphosphate, dianionic -!test CT3-CT2-ON2-P dihedral without complications from phosphate proton -GROUP ! H21 -ATOM P1 PG2 1.10 ! | -ATOM O1 OG303 -0.40 ! H23--C2--H22 -ATOM O2 OG2P1 -0.90 ! | -ATOM O3 OG2P1 -0.90 ! H11--C1--H12 -ATOM O4 OG2P1 -0.90 ! | -GROUP ! O1 -ATOM C1 CG321 -0.18 ! | -ATOM H11 HGA2 0.09 ! (-) O4==P1==O3 (-) -ATOM H12 HGA2 0.09 ! || -GROUP ! O2 -ATOM C2 CG331 -0.27 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 - -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 -BOND C1 H11 C1 H12 C1 C2 -BOND C2 H21 C2 H22 C2 H23 - -IC C1 O1 P1 O2 0.0000 0.00 180.00 0.00 0.0000 -IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 -IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 -IC O2 P1 O1 C1 0.0000 0.00 180.00 0.00 0.0000 -IC P1 O1 C1 C2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 - -RESI IP_2 -2.00 ! C3H7O4P isopropylphosphate, dianionic -!test CT3-CT1-ON2-P dihedral without complications from phosphate proton -GROUP ! H21 -ATOM P1 PG2 1.10 ! | -ATOM O1 OG303 -0.40 ! H23--C2--H22 H31 -ATOM O2 OG2P1 -0.90 ! | / -ATOM O3 OG2P1 -0.90 ! H11--C1----C3--H32 -ATOM O4 OG2P1 -0.90 ! | \ -GROUP ! O1 H33 -ATOM C1 CG311 -0.09 ! | -ATOM H11 HGA1 0.09 ! (-) O4==P1==O3 (-) -! || -GROUP ! O2 -ATOM C2 CG331 -0.27 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 -GROUP -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND P1 O1 P1 O2 P1 O3 P1 O4 O1 C1 -BOND C1 H11 C1 C2 C1 C3 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 - -IC C1 O1 P1 O2 0.0000 0.00 60.00 0.00 0.0000 -IC O2 O1 *P1 O3 0.0000 0.00 120.00 0.00 0.0000 -IC O2 O1 *P1 O4 0.0000 0.00 -120.00 0.00 0.0000 -IC O2 P1 O1 C1 0.0000 0.00 60.00 0.00 0.0000 -IC P1 O1 C1 C2 0.0000 0.00 220.00 0.00 0.0000 -IC C2 O1 *C1 C3 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 O1 *C1 H11 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 C1 C2 H21 0.0000 0.00 -60.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 C1 C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC H31 C1 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC H31 C1 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 - -RESI SAH 0.00 ! C14H20N6O5S S-adenosyl-homocysteine -GROUP -ATOM N NG3P3 -0.30 -ATOM HT1 HGP2 0.33 ! (2) HT1 -ATOM HT2 HGP2 0.33 ! | / -ATOM HT3 HGP2 0.33 !(1)--CA--N--HT2 (+) -ATOM CA CG314 0.21 ! | \ -ATOM HA HGA1 0.10 ! HA HT3 -GROUP -ATOM CB CG321 -0.18 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 ! HB1 HG1 H5' H4' O4' Adenine -GROUP ! | | | \ / \ / -ATOM CG CG321 -0.13 ! (1)--CB--CG--SD--C5'----C4' C1'-H1' -ATOM HG1 HGA2 0.09 ! | | | | | -ATOM HG2 HGA2 0.09 ! HB2 HG2 H5'' H3'-C3'--C2'-H21' -ATOM SD SG311 -0.10 ! kevo: symmetrized | | -ATOM C5' CG321 -0.13 ! H3T--O3' O2'-H2' -ATOM H5' HGA2 0.09 -ATOM H5'' HGA2 0.09 ! OT2(-) -GROUP ! / -ATOM C CG2O3 0.34 !(2)-C -ATOM OT1 OG2D2 -0.67 ! \\ -ATOM OT2 OG2D2 -0.67 ! OT1 -GROUP -ATOM C4' CG3C51 0.16 -ATOM H4' HGA1 0.09 -ATOM O4' OG3C51 -0.50 -ATOM C1' CG3C51 0.16 -ATOM H1' HGA1 0.09 -GROUP -ATOM N9 NG2R51 -0.05 -ATOM C5 CG2RC0 0.28 -ATOM N7 NG2R50 -0.71 -ATOM C8 CG2R53 0.34 -ATOM H8 HGR52 0.12 -ATOM N1 NG2R62 -0.74 -ATOM C2 CG2R64 0.50 -ATOM H2 HGR62 0.13 -ATOM N3 NG2R62 -0.75 -ATOM C4 CG2RC0 0.43 -ATOM C6 CG2R64 0.46 -ATOM N6 NG2S3 -0.77 -ATOM H61 HGP4 0.38 -ATOM H62 HGP4 0.38 -GROUP -ATOM C2' CG3C51 0.14 -ATOM H2'' HGA1 0.09 -ATOM O2' OG311 -0.65 -ATOM H2' HGP1 0.42 -GROUP -ATOM C3' CG3C51 0.14 -ATOM H3' HGA1 0.09 -ATOM O3' OG311 -0.65 -ATOM H3T HGP1 0.42 - -BOND C5' C4' C4' O4' C4' C3' O4' C1' -BOND C1' N9 C1' C2' N9 C4 N9 C8 C4 N3 -BOND C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 -BOND C2' C3' C2' O2' O2' H2' C3' O3' -BOND C1' H1' C2' H2'' C3' H3' C4' H4' C5' H5' -BOND C5' H5'' C8 H8 C2 H2 -BOND N CA O3' H3T -BOND CB CA CG CB SD CG C5' SD C CA -BOND CA HA CB HB1 CB HB2 CG HG1 CG HG2 -BOND HT1 N HT2 N HT3 N OT2 C -DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 -DOUBLE C OT1 -IMPR N6 C6 H61 H62 C6 N1 C5 N6 -IMPR OT1 CA OT2 C - -IC C5' C4' C3' O3' 1.5160 116.10 140.00 115.12 1.4212 !delta -IC O4' C3' *C4' C5' 1.4572 104.06 -120.04 116.10 1.5160 -IC C2' C4' *C3' O3' 1.5284 100.16 -124.08 115.12 1.4212 -IC C4' C3' C2' C1' 1.5284 100.16 -30.00 102.04 1.5251 !puck -IC C3' C2' C1' N9 1.5284 101.97 147.80 113.71 1.4896 -IC O4' C1' N9 C4 1.5251 113.71 -97.2 125.59 1.3783 !chi -IC C1' C4 *N9 C8 1.4896 125.97 -179.94 106.0 1.367 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 -IC C1' C3' *C2' O2' 1.5284 102.04 -114.67 110.81 1.4212 -IC H2' O2' C2' C3' 0.9600 114.97 148.63 111.92 1.5284 -IC O4' C2' *C1' H1' 0.0 0.0 -115.0 0.0 0.0 -IC C1' C3' *C2' H2'' 0.0 0.0 115.0 0.0 0.0 -IC C2' C4' *C3' H3' 0.0 0.0 115.0 0.0 0.0 -IC C3' O4' *C4' H4' 0.0 0.0 -115.0 0.0 0.0 -IC N CA CB CG 1.4863 111.52 -68.05 114.80 1.5438 -IC CA CB CG SD 1.5495 114.80 -169.85 111.97 1.8249 -IC HT1 CA *N HT2 1.0633 98.00 113.14 109.99 1.0338 -IC HT1 CA *N HT3 1.0633 98.00 -117.28 113.48 1.0305 -IC HT1 N CA CB 1.0633 98.00 -136.27 111.52 1.5495 -IC CB N *CA C 1.5495 111.52 123.39 106.34 1.5395 -IC CB N *CA HA 1.5495 111.52 -122.64 109.49 1.0806 -IC CG CA *CB HB1 1.5438 114.80 125.78 110.22 1.1112 -IC CG CA *CB HB2 1.5438 114.80 -119.31 106.97 1.1179 -IC SD CB *CG HG1 1.8249 111.97 120.25 107.22 1.1112 -IC SD CB *CG HG2 1.8249 111.97 -122.78 110.68 1.1101 -IC CB CG SD C5' 1.5438 111.97 149.65 104.32 1.8303 -IC CG SD C5' C4' 1.8249 104.32 -59.34 117.91 1.5403 -IC C4' SD *C5' H5' 1.5403 117.91 122.31 108.22 1.1127 -IC C4' SD *C5' H5'' 1.5403 117.91 -122.71 108.62 1.1118 -IC N CA C OT1 1.4863 106.34 -166.34 117.88 1.2492 -IC OT1 CA *C OT2 1.2492 117.88 -178.37 117.42 1.2654 -IC SD C5' C4' O4' 1.8303 117.91 169.12 108.69 1.4591 -IC O4' C5' *C4' C3' 1.4591 108.69 118.83 122.55 1.5499 -IC O4' C5' *C4' H4' 1.4591 108.69 -116.07 109.38 1.1099 -IC C5' C4' O4' C1' 1.5403 108.69 133.30 108.22 1.4240 -IC C4' O4' C1' N9 1.4591 108.22 -159.13 111.15 1.4614 -IC N9 O4' *C1' C2' 1.4614 111.15 124.24 102.39 1.5135 -IC N9 O4' *C1' H1' 1.4614 111.15 -119.53 107.46 1.1156 -IC C4 C1' *N9 C8 1.3837 126.86 175.00 127.05 1.3697 -IC C1' N9 C4 C5 1.4614 126.86 176.84 105.37 1.3831 -IC C5 N9 *C4 N3 1.3831 105.37 179.25 128.02 1.3472 -IC N9 C4 C5 C6 1.3837 105.37 179.94 116.97 1.4115 -IC C6 C4 *C5 N7 1.4115 116.97 179.52 110.80 1.3914 -IC N7 N9 *C8 H8 1.3073 113.91 -179.74 121.60 1.0918 -IC C4 C5 C6 N1 1.3831 116.97 -0.21 118.01 1.3524 -IC N1 C5 *C6 N6 1.3524 118.01 -179.35 123.62 1.3438 -IC N3 N1 *C2 H2 1.3403 129.44 -179.97 115.20 1.0945 -IC C5 C6 N6 H61 1.4115 123.62 179.97 117.15 0.9949 -IC C3' C1' *C2' O2' 1.5132 95.49 115.41 113.17 1.4151 -IC C3' C1' *C2' H2'' 1.5132 95.49 -116.10 112.79 1.1120 -IC C1' C2' O2' H2' 1.5135 113.17 177.31 109.89 0.9633 -IC C4' C3' O3' H3T 1.5499 116.35 167.44 110.25 0.9629 - -RESI INDO 0.00 ! C8H7N indole, adm jr., atm -GROUP -ATOM HG HGR51 0.14 ! HE3 -ATOM CG CG2R51 -0.17 ! | -ATOM CD2 CG2RC0 0.11 ! HG CE3 -ATOM CD1 CG2R51 -0.15 ! \ / \\ -ATOM HD1 HGR52 0.22 ! CG-----CD2 CZ3-HZ3 -ATOM NE1 NG2R51 -0.51 ! || || | -ATOM HE1 HGP1 0.37 ! CD1 CE2 CH2-HH2 -ATOM CE2 CG2RC0 0.24 ! / \ / \ // -ATOM CE3 CG2R61 -0.25 ! HD1 NE1 CZ2 -ATOM HE3 HGR61 0.17 ! | | -ATOM CZ2 CG2R61 -0.27 ! HE1 HZ2 -ATOM HZ2 HGR61 0.16 -ATOM CZ3 CG2R61 -0.20 -ATOM HZ3 HGR61 0.14 -ATOM CH2 CG2R61 -0.14 -ATOM HH2 HGR61 0.14 -BOND CG HG CD2 CG NE1 CD1 -BOND CZ2 CE2 -BOND CZ3 CH2 CD2 CE3 NE1 CE2 -BOND CD1 HD1 NE1 HE1 CE3 HE3 -BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2 -DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 -DONOR HE1 NE1 -IC CG CD1 NE1 CE2 1.3650 110.50 0.00 112.00 1.3700 -IC CD1 CG CD2 CE2 1.3650 106.40 0.00 108.00 1.3850 -IC CD2 CG CD1 NE1 1.4300 106.40 0.00 110.50 1.3700 -IC CE2 CG *CD2 CE3 1.3850 108.00 180.00 133.50 1.3600 -IC CE2 CD2 CE3 CZ3 1.3850 110.00 0.00 113.20 1.3750 -IC CD2 CE3 CZ3 CH2 1.3600 113.20 0.00 120.00 1.3750 -IC CE3 CZ3 CH2 CZ2 1.3750 120.00 0.00 120.00 1.3750 -IC CZ3 CD2 *CE3 HE3 1.3750 113.20 180.00 122.00 1.0800 -IC CH2 CE3 *CZ3 HZ3 1.3750 120.00 180.00 120.00 1.0800 -IC CZ2 CZ3 *CH2 HH2 1.3750 120.00 180.00 120.00 1.0800 -IC CE2 CH2 *CZ2 HZ2 1.3600 113.20 180.00 120.00 1.0800 -IC CD1 CE2 *NE1 HE1 1.3700 112.00 180.00 126.00 0.9760 -IC CG NE1 *CD1 HD1 1.3650 110.50 180.00 125.00 1.0800 -IC CD1 CD2 *CG HG 1.3650 106.40 180.00 126.40 1.0800 -PATCH FIRST NONE LAST NONE - -RESI MIND 0.00 ! C9H9N 3-methylindole, adm jr., atm -GROUP -ATOM CB CG331 -0.27 -ATOM HB1 HGA3 0.09 -ATOM HB2 HGA3 0.09 -ATOM HB3 HGA3 0.09 -GROUP -ATOM CG CG2R51 -0.03 -ATOM CD2 CG2RC0 0.11 -ATOM CD1 CG2R51 -0.15 -ATOM HD1 HGR52 0.22 -ATOM NE1 NG2R51 -0.51 -ATOM HE1 HGP1 0.37 -ATOM CE2 CG2RC0 0.24 -ATOM CE3 CG2R61 -0.25 -ATOM HE3 HGR61 0.17 -ATOM CZ2 CG2R61 -0.27 -ATOM HZ2 HGR61 0.16 -ATOM CZ3 CG2R61 -0.20 -ATOM HZ3 HGR61 0.14 -ATOM CH2 CG2R61 -0.14 -ATOM HH2 HGR61 0.14 -BOND CB HB1 CB HB2 CB HB3 -BOND CG CB CD2 CG NE1 CD1 -BOND CZ2 CE2 -BOND CZ3 CH2 CD2 CE3 NE1 CE2 -BOND CD1 HD1 NE1 HE1 CE3 HE3 -BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2 -DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 -DONOR HE1 NE1 -IC CB CG CD1 NE1 1.4920 127.00 180.00 110.50 1.3700 -IC CG CD1 NE1 CE2 1.3650 110.50 0.00 112.00 1.3700 -IC CD1 CG CD2 CE2 1.3650 106.40 0.00 108.00 1.3850 -IC CD2 CB *CG CD1 1.4300 126.70 180.00 127.00 1.3650 -IC HB1 CB CG CD1 1.1110 109.50 0.00 127.00 1.3650 -IC HB2 CB CG CD1 1.1110 109.50 120.00 127.00 1.3650 -IC HB3 CB CG CD1 1.1110 109.50 240.00 127.00 1.3650 -IC CD2 CG CD1 NE1 1.4300 106.40 0.00 110.50 1.3700 -IC CE2 CG *CD2 CE3 1.3850 108.00 180.00 133.50 1.3600 -IC CE2 CD2 CE3 CZ3 1.3850 110.00 0.00 113.20 1.3750 -IC CD2 CE3 CZ3 CH2 1.3600 113.20 0.00 120.00 1.3750 -IC CE3 CZ3 CH2 CZ2 1.3750 120.00 0.00 120.00 1.3750 -IC CZ3 CD2 *CE3 HE3 1.3750 113.20 180.00 122.00 1.0800 -IC CH2 CE3 *CZ3 HZ3 1.3750 120.00 180.00 120.00 1.0800 -IC CZ2 CZ3 *CH2 HH2 1.3750 120.00 180.00 120.00 1.0800 -IC CE2 CH2 *CZ2 HZ2 1.3600 113.20 180.00 120.00 1.0800 -IC CD1 CE2 *NE1 HE1 1.3700 112.00 180.00 126.00 0.9760 -IC CG NE1 *CD1 HD1 1.3650 110.50 180.00 125.00 1.0800 - - -RESI EIND 0.00 ! C10H11N ethylindole, adm jr., atm -GROUP -ATOM CA CG331 -0.27 ! HA2 -ATOM HA1 HGA3 0.09 ! | -ATOM HA2 HGA3 0.09 ! HA1-CA-HA3 HE3 -ATOM HA3 HGA3 0.09 ! | | -GROUP ! HB1-CB-HB2 CE3 -ATOM CB CG321 -0.18 ! \ / \\ -ATOM HB1 HGA2 0.09 ! CG-----CD2 CZ3-HZ3 -ATOM HB2 HGA2 0.09 ! || || | -GROUP ! CD1 CE2 CH2-HH2 -ATOM CG CG2R51 -0.03 ! / \ / \ // -ATOM CD2 CG2RC0 0.11 ! HD1 NE1 CZ2 -ATOM CD1 CG2R51 -0.15 ! | | -ATOM HD1 HGR52 0.22 ! HE1 HZ2 -ATOM NE1 NG2R51 -0.51 -ATOM HE1 HGP1 0.37 -ATOM CE2 CG2RC0 0.24 -ATOM CE3 CG2R61 -0.25 -ATOM HE3 HGR61 0.17 -ATOM CZ2 CG2R61 -0.27 -ATOM HZ2 HGR61 0.16 -ATOM CZ3 CG2R61 -0.20 -ATOM HZ3 HGR61 0.14 -ATOM CH2 CG2R61 -0.14 -ATOM HH2 HGR61 0.14 -BOND CA HA1 CA HA2 CA HA3 -BOND CA CB CB HB1 CB HB2 -BOND CG CB CD2 CG NE1 CD1 -BOND CZ2 CE2 -BOND CZ3 CH2 CD2 CE3 NE1 CE2 -BOND CD1 HD1 NE1 HE1 CE3 HE3 -BOND CZ3 HZ3 CH2 HH2 CZ2 HZ2 -DOUBLE CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 -DONOR HE1 NE1 -IC CA CB CG CD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CB CG CD1 NE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CG CB CA HA1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC HA1 CB *CA HA2 0.0000 0.0000 120.0000 0.0000 0.0000 -IC HA1 CB *CA HA3 0.0000 0.0000 240.0000 0.0000 0.0000 -IC CA CG *CB HB1 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CA CG *CB HB2 0.0000 0.0000 240.0000 0.0000 0.0000 -IC CG CD1 NE1 CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD2 CB *CG CD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD1 CG CD2 CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD2 CG CD1 NE1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE2 CG *CD2 CE3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CD2 CE3 CZ3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD2 CE3 CZ3 CH2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE3 CZ3 CH2 CZ2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CZ3 CD2 *CE3 HE3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CH2 CE3 *CZ3 HZ3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ2 CZ3 *CH2 HH2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CH2 *CZ2 HZ2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CD1 CE2 *NE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CG NE1 *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -!IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -!reset default patches -DEFA FIRS NONE LAST NONE - -RESI BFL 0.00 ! C12H10 biphenyl, peml. -GROUP -ATOM CG1 CG2R67 0.000 -ATOM CG2 CG2R67 0.000 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 ! HE1 HD1 HD3 HE3 -ATOM CE2 CG2R61 -0.115 ! \ / \ / -ATOM HE2 HGR61 0.115 ! CE1--CD1 CD3--CE3 -ATOM CZ1 CG2R61 -0.115 ! / \ / \ -ATOM HZ1 HGR61 0.115 ! HZ1--CZ1 CG1---CG2 CZ2--HZ2 -ATOM CD3 CG2R61 -0.115 ! \ / \ / -ATOM HD3 HGR61 0.115 ! CE2--CD2 CD4--CE4 -ATOM CD4 CG2R61 -0.115 ! / \ / \ -ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4 -ATOM CE3 CG2R61 -0.115 -ATOM HE3 HGR61 0.115 -ATOM CE4 CG2R61 -0.115 -ATOM HE4 HGR61 0.115 -ATOM CZ2 CG2R61 -0.115 -ATOM HZ2 HGR61 0.115 - -BOND CD1 CG1 CG1 CD2 CG1 CG2 -BOND CD2 CE2 CE2 CZ1 CZ1 CE1 -BOND CE1 CD1 CG2 CD3 CD3 CE3 -BOND CE3 CZ2 CZ2 CE4 CE4 CD4 -BOND CD4 CG2 -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CD3 HD3 -BOND CD4 HD4 CE3 HE3 CE4 HE4 -BOND CZ1 HZ1 CZ2 HZ2 - -IC CG2 CG1 CD1 CE1 0.0000 0.00 180.00 0.00 0.0000 -IC CD1 CG2 *CG1 CD2 0.0000 0.00 180.00 0.00 0.0000 -IC CG2 CG1 CD1 CE1 0.0000 0.00 180.00 0.00 0.0000 -IC CE1 CG1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 -IC CG2 CG1 CD2 CE2 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CG1 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 -IC CG1 CD1 CE1 CZ1 0.0000 0.00 180.00 0.00 0.0000 -IC CZ1 CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 -IC CZ1 CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CE1 *CZ1 HZ1 0.0000 0.00 180.00 0.00 0.0000 -IC CD1 CG1 CG2 CD4 0.0000 0.00 180.00 0.00 0.0000 -IC CD4 CG1 *CG2 CD3 0.0000 0.00 180.00 0.00 0.0000 -IC CG1 CG2 CD3 CE3 0.0000 0.00 180.00 0.00 0.0000 -IC CE3 CG2 *CD3 HD3 0.0000 0.00 180.00 0.00 0.0000 -IC CG1 CG2 CD4 CE4 0.0000 0.00 180.00 0.00 0.0000 -IC CE4 CG2 *CD4 HD4 0.0000 0.00 180.00 0.00 0.0000 -IC CG2 CD3 CE3 CZ2 0.0000 0.00 180.00 0.00 0.0000 -IC CZ2 CD3 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000 -IC CZ2 CD4 *CE4 HE4 0.0000 0.00 180.00 0.00 0.0000 -IC CE4 CE3 *CZ2 HZ2 0.0000 0.00 180.00 0.00 0.0000 - -RESI BF6 -2.00 ! C16H12O6 biphenyl analog, peml. -!KEVO: charges adjusted to reflect updated acetone L-J. -!Resulting charges are unlikey to be good ==> re-optimize? -GROUP -ATOM CG1 CG2R67 0.000 -ATOM CG2 CG2R67 0.000 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 ! HE1 HD1 HD3 HE3 -ATOM HE1 HGR61 0.115 ! \ / \ / -ATOM CE2 CG2R61 -0.115 ! CE1--CD1 CD3--CE3 -ATOM HE2 HGR61 0.115 ! / \ / \ -ATOM CZ1 CG2R61 0.000 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS -ATOM CD3 CG2R61 -0.115 ! \ / \ / -ATOM HD3 HGR61 0.115 ! CE2--CD2 CD4--CE4 -ATOM CD4 CG2R61 -0.115 ! / \ / \ -ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4 -ATOM CE3 CG2R61 -0.115 -ATOM HE3 HGR61 0.115 -ATOM CE4 CG2R61 -0.115 -ATOM HE4 HGR61 0.115 -ATOM CZ2 CG2R61 0.000 - -GROUP -ATOM C1 CG2O5 0.38 -ATOM O1 OG2D3 -0.48 ! O1 -ATOM C2 CG311 0.17 ! // -ATOM H2 HGA1 0.09 !Ring--C1 H2 -ATOM O2A OG311 -0.60 ! \ / -ATOM H2A HGP1 0.32 ! C2--O2A--H2A -ATOM O2B OG312 -0.88 ! \ - ! O2B (-) -GROUP -ATOM C3 CG2O5 0.38 -ATOM O3 OG2D3 -0.48 -ATOM C4 CG311 0.17 -ATOM H4 HGA1 0.09 -ATOM O4A OG311 -0.60 -ATOM H4A HGP1 0.32 -ATOM O4B OG312 -0.88 - -BOND CD1 CG1 CG1 CD2 CG1 CG2 -BOND CD2 CE2 CE2 CZ1 CZ1 CE1 -BOND CE1 CD1 CG2 CD3 CD3 CE3 -BOND CE3 CZ2 CZ2 CE4 CE4 CD4 -BOND CD4 CG2 - -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CD3 HD3 -BOND CD4 HD4 CE3 HE3 CE4 HE4 - -BOND CZ1 C1 C1 O1 C1 C2 -BOND C2 H2 C2 O2A O2A H2A -BOND C2 O2B -BOND CZ2 C3 C3 O3 C3 C4 -BOND C4 H4 C4 O4A O4A H4A -BOND C4 O4B - -IMPR C1 CZ1 C2 O1 -IMPR C3 CZ2 C4 O3 - -IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 -IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000 -IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 -IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 -IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 -IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000 -IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 -IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000 -IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000 -IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 -IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 -IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 -IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000 -IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000 -IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000 -IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000 -IC O2A C1 *C2 H2 1.4000 110.00 -120.00 110.00 1.1000 -IC C1 C2 O2A H2A 1.4000 110.00 180.00 110.00 0.9000 -IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900 -IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000 -IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000 -IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000 -IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000 -IC O4A C3 *C4 H4 1.4000 110.00 -120.00 110.00 1.1000 -IC C3 C4 O4A H4A 1.4000 110.00 180.00 110.00 0.9000 - -RESI BF7 -2.00 ! C16H8O6 biphenyl analog, peml. -!KEVO: charges adjusted to reflect updated acetone L-J. -!Resulting charges are probably not that bad. -GROUP -ATOM CG1 CG2R67 0.00 -ATOM CG2 CG2R67 0.00 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 ! HE1 HD1 HD3 HE3 -GROUP ! \ / \ / -ATOM CZ1 CG2R61 0.000 ! CE1--CD1 CD3--CE3 -GROUP ! / \ / \ -ATOM CD3 CG2R61 -0.115 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS -ATOM HD3 HGR61 0.115 ! \ / \ / -GROUP ! CE2--CD2 CD4--CE4 -ATOM CD4 CG2R61 -0.115 ! / \ / \ -ATOM HD4 HGR61 0.115 ! HE2 HD2 HD4 HE4 -GROUP -ATOM CE3 CG2R61 -0.115 -ATOM HE3 HGR61 0.115 -GROUP -ATOM CE4 CG2R61 -0.115 -ATOM HE4 HGR61 0.115 -GROUP -ATOM CZ2 CG2R61 0.000 -GROUP -ATOM C1 CG2O5 0.38 ! O -ATOM O1 OG2D3 -0.48 ! // -ATOM C2 CG2O3 0.62 ! Ring-C -ATOM O2A OG2D2 -0.76 ! \ -ATOM O2B OG2D2 -0.76 ! C==O -GROUP ! | -ATOM C3 CG2O5 0.38 ! O (-) -ATOM O3 OG2D3 -0.48 -ATOM C4 CG2O3 0.62 -ATOM O4A OG2D2 -0.76 -ATOM O4B OG2D2 -0.76 - -BOND CD1 CG1 CG1 CD2 CG1 CG2 -BOND CD2 CE2 CE2 CZ1 CZ1 CE1 -BOND CE1 CD1 CG2 CD3 CD3 CE3 -BOND CE3 CZ2 CZ2 CE4 CE4 CD4 -BOND CD4 CG2 -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CD3 HD3 -BOND CD4 HD4 CE3 HE3 CE4 HE4 -BOND CZ1 C1 CZ2 C3 -BOND C1 O1 C1 C2 C2 O2A -BOND C2 O2B -BOND C3 O3 C3 C4 C4 O4A -BOND C4 O4B -IMPR C1 C2 CZ1 O1 -IMPR C2 O2B O2A C1 -IMPR C3 C4 CZ2 O3 -IMPR C4 O4B O4A C3 - -IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 -IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000 -IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 -IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 -IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 -IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000 -IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 -IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000 -IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000 -IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 -IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 -IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 -IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000 -IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000 -IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000 -IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000 -IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900 -IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000 -IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000 -IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000 -IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000 - -RESI BCA -2.00 ! C14H8O4 biphenyl analog, peml., acid analog -GROUP -ATOM CG1 CG2R67 0.000 -ATOM CG2 CG2R67 0.000 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP ! HE1 HD1 HD3 HE3 -ATOM CE1 CG2R61 -0.115 ! \ / \ / -ATOM HE1 HGR61 0.115 ! CE1--CD1 CD3--CE3 -GROUP ! / \ / \ -ATOM CE2 CG2R61 -0.115 ! SUBS--CZ1 CG1---CG2 CZ2--SUBS -ATOM HE2 HGR61 0.115 ! \ / \ / -GROUP ! CE2--CD2 CD4--CE4 -ATOM CD3 CG2R61 -0.115 ! / \ / \ -ATOM HD3 HGR61 0.115 ! HE2 HD2 HD4 HE4 -GROUP -ATOM CD4 CG2R61 -0.115 -ATOM HD4 HGR61 0.115 -GROUP -ATOM CE3 CG2R61 -0.115 -ATOM HE3 HGR61 0.115 -GROUP -ATOM CE4 CG2R61 -0.115 -ATOM HE4 HGR61 0.115 -GROUP -ATOM CZ1 CG2R61 -0.10 ! O -ATOM C1 CG2O3 0.62 ! // -ATOM O1A OG2D2 -0.76 ! Ring-C (-) -ATOM O1B OG2D2 -0.76 ! \ -GROUP ! O -ATOM CZ2 CG2R61 -0.10 -ATOM C2 CG2O3 0.62 -ATOM O2A OG2D2 -0.76 -ATOM O2B OG2D2 -0.76 - -BOND CD1 CG1 CG1 CD2 CG1 CG2 -BOND CD2 CE2 CE2 CZ1 CZ1 CE1 -BOND CE1 CD1 CG2 CD3 CD3 CE3 -BOND CE3 CZ2 CZ2 CE4 CE4 CD4 -BOND CD4 CG2 -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CD3 HD3 -BOND CD4 HD4 CE3 HE3 CE4 HE4 -BOND CZ1 C1 C1 O1A C1 O1B -BOND CZ2 C2 C2 O2A C2 O2B -IMPR C1 O1B O1A CZ1 -IMPR C2 O2B O2A CZ2 - -IC CD1 CG2 *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 -IC CG2 CG1 CD1 CE1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CG1 CD2 CE2 1.4000 120.00 180.00 120.00 1.4000 -IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 -IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 -IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 -IC CD1 CG1 CG2 CD4 1.4000 120.00 180.00 120.00 1.4000 -IC CD4 CG1 *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 -IC CG1 CG2 CD3 CE3 1.4000 120.00 180.00 120.00 1.4000 -IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CG2 CD4 CE4 1.4000 120.00 180.00 120.00 1.4000 -IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 -IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 -IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 -IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CZ1 C1 O1A 1.4000 120.00 180.00 120.00 1.4000 -IC O1A CZ1 *C1 O1B 1.4000 120.00 180.00 120.00 1.4000 -IC CE4 CE3 *CZ2 C2 1.4000 120.00 180.00 120.00 1.4000 -IC CE3 CZ2 C2 O2A 1.4000 120.00 180.00 120.00 1.4000 -IC O2A CZ2 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000 - - -RESI C36 -2.00 ! C16H12O7 biphenyl with bridging O analog, peml. -!KEVO: charges adjusted to reflect updated acetone L-J. -!Resulting charges are unlikey to be good ==> re-optimize? -GROUP ! hydrated aldehyde analog (ionized) -ATOM CG1 CG2R61 0.215 -ATOM O OG301 -0.430 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 ! HE3 -ATOM CD2 CG2R61 -0.115 ! \ / -ATOM HD2 HGR61 0.115 ! CD3--CE3 -ATOM CE1 CG2R61 -0.115 ! / \ -ATOM HE1 HGR61 0.115 ! HD1 O ---CG2 CZ2--SUBS -ATOM CE2 CG2R61 -0.115 ! \ / \ / -ATOM HE2 HGR61 0.115 ! CD1--CG1 CD4--CE4 -ATOM CZ1 CG2R61 0.000 ! / \ / \ -ATOM CG2 CG2R61 0.215 ! HE1--CE1 CD2--HD2 HD4 HE4 -ATOM CD3 CG2R61 -0.115 ! \ / -ATOM HD3 HGR61 0.115 ! CZ1--CE2 -ATOM CD4 CG2R61 -0.115 ! / \ -ATOM HD4 HGR61 0.115 ! SUBS HE2 -ATOM CE3 CG2R61 -0.115 -ATOM HE3 HGR61 0.115 -ATOM CE4 CG2R61 -0.115 -ATOM HE4 HGR61 0.115 -ATOM CZ2 CG2R61 0.000 -GROUP -ATOM C1 CG2O5 0.38 ! O1 -ATOM O1 OG2D3 -0.48 ! // -ATOM C2 CG311 0.17 !Ring--C1 H2 -ATOM H2 HGA1 0.09 ! \ / -ATOM O2A OG311 -0.60 ! C2--OH -ATOM H2A HGP1 0.32 ! \ -ATOM O2B OG312 -0.88 ! O (-) -GROUP -ATOM C3 CG2O5 0.38 -ATOM O3 OG2D3 -0.48 -ATOM C4 CG311 0.17 -ATOM H4 HGA1 0.09 -ATOM O4A OG311 -0.60 -ATOM H4A HGP1 0.32 -ATOM O4B OG312 -0.88 - -BOND CD1 CG1 CG1 CD2 CG1 O -BOND CD2 CE2 CE2 CZ1 CZ1 CE1 -BOND CE1 CD1 CG2 CD3 CD3 CE3 -BOND CE3 CZ2 CZ2 CE4 CE4 CD4 -BOND CD4 CG2 CG2 O -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CD3 HD3 -BOND CD4 HD4 CE3 HE3 CE4 HE4 -BOND CZ1 C1 C1 O1 C1 C2 -BOND C2 H2 C2 O2A O2A H2A -BOND C2 O2B -BOND CZ2 C3 C3 O3 C3 C4 -BOND C4 H4 C4 O4A O4A H4A -BOND C4 O4B - -IMPR C1 CZ1 C2 O1 -IMPR C3 CZ2 C4 O3 - -IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 -IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000 -IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 -IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000 -IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 -IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 -IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 -IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820 -IC CG1 O CG2 CD4 1.3820 120.00 40.00 120.00 1.4000 -IC CD4 O *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 -IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000 -IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 -IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000 -IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 -IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 -IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 -IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000 -IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000 -IC CZ1 C1 C2 O2A 1.4000 120.00 -60.00 110.00 1.4000 -IC O2A C1 *C2 O2B 1.4000 110.00 120.00 110.00 1.4000 -IC O2A C1 *C2 H2 1.4000 110.00 -120.00 110.00 1.1000 -IC C1 C2 O2A H2A 1.4000 110.00 180.00 110.00 0.9000 -IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900 -IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000 -IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000 -IC CZ2 C3 C4 O4A 1.4000 120.00 -60.00 110.00 1.4000 -IC O4A C3 *C4 O4B 1.4000 110.00 120.00 110.00 1.4000 -IC O4A C3 *C4 H4 1.4000 110.00 -120.00 110.00 1.1000 -IC C3 C4 O4A H4A 1.4000 110.00 180.00 110.00 0.9000 - -RESI C37 -2.00 ! C16H8O7 biphenyl analog, peml. -!KEVO: charges adjusted to reflect updated acetone L-J. -!Resulting charges are probably not that bad. -GROUP -ATOM CG1 CG2R61 0.215 -ATOM O OG301 -0.430 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 ! HE3 -ATOM CD2 CG2R61 -0.115 ! \ / -ATOM HD2 HGR61 0.115 ! CD3--CE3 -ATOM CE1 CG2R61 -0.115 ! / \ -ATOM HE1 HGR61 0.115 ! HD1 O ---CG2 CZ2--SUBS -ATOM CE2 CG2R61 -0.115 ! \ / \ / -ATOM HE2 HGR61 0.115 ! CD1--CG1 CD4--CE4 -ATOM CZ1 CG2R61 0.000 ! / \ / \ -ATOM CG2 CG2R61 0.215 ! HE1--CE1 CD2--HD2 HD4 HE4 -ATOM CD3 CG2R61 -0.115 ! \ / -ATOM HD3 HGR61 0.115 ! CZ1--CE2 -ATOM CD4 CG2R61 -0.115 ! / \ -ATOM HD4 HGR61 0.115 ! SUBS HE2 -ATOM CE3 CG2R61 -0.115 -ATOM HE3 HGR61 0.115 -ATOM CE4 CG2R61 -0.115 -ATOM HE4 HGR61 0.115 -ATOM CZ2 CG2R61 0.000 -GROUP -ATOM C1 CG2O5 0.38 -ATOM O1 OG2D3 -0.48 ! O -ATOM C2 CG2O3 0.62 ! // -ATOM O2A OG2D2 -0.76 ! Ring--C -ATOM O2B OG2D2 -0.76 ! \ -GROUP ! C--O (-) -ATOM C3 CG2O5 0.38 ! // -ATOM O3 OG2D3 -0.48 ! O -ATOM C4 CG2O3 0.62 -ATOM O4A OG2D2 -0.76 -ATOM O4B OG2D2 -0.76 - -BOND CD1 CG1 CG1 CD2 CG1 O -BOND CD2 CE2 CE2 CZ1 CZ1 CE1 -BOND CE1 CD1 CG2 CD3 CD3 CE3 -BOND CE3 CZ2 CZ2 CE4 CE4 CD4 -BOND CD4 CG2 CG2 O -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CD3 HD3 -BOND CD4 HD4 CE3 HE3 CE4 HE4 -BOND CZ1 C1 C1 O1 C1 C2 -BOND C2 O2A -BOND C2 O2B -BOND CZ2 C3 C3 O3 C3 C4 -BOND C4 O4A -BOND C4 O4B -IMPR C1 C2 CZ1 O1 -IMPR C2 O2B O2A C1 -IMPR C3 C4 CZ2 O3 -IMPR C4 O4B O4A C3 - -IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 -IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000 -IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 -IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000 -IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 -IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 -IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 -IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820 -IC CG1 O CG2 CD4 1.3820 120.00 40.00 120.00 1.4000 -IC CD4 O *CG2 CD3 1.4000 120.00 180.00 120.00 1.4000 -IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000 -IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 -IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000 -IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 -IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 -IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 -IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CZ1 C1 C2 1.4000 120.00 180.00 120.00 1.4000 -IC C2 CZ1 *C1 O1 1.4000 120.00 180.00 120.00 1.2000 -IC CZ1 C1 C2 O2A 1.4000 120.00 180.00 120.00 1.4000 -IC O2A C1 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000 -IC CE4 CE3 *CZ2 C3 1.4000 120.00 180.00 120.00 1.0900 -IC CE3 CZ2 C3 C4 1.4000 120.00 180.00 120.00 1.4000 -IC C4 CZ2 *C3 O3 1.4000 120.00 180.00 120.00 1.2000 -IC CZ2 C3 C4 O4A 1.4000 120.00 180.00 120.00 1.4000 -IC O4A C3 *C4 O4B 1.4000 120.00 180.00 120.00 1.4000 - -RESI C3C -2.00 ! C14H8O5 -GROUP -ATOM CG1 CG2R61 0.215 -ATOM O OG301 -0.430 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 ! HE3 -ATOM HD2 HGR61 0.115 ! \ / -ATOM CE1 CG2R61 -0.115 ! CD3--CE3 -ATOM HE1 HGR61 0.115 ! / \ -ATOM CE2 CG2R61 -0.115 ! HD1 O ---CG2 CZ2--SUBS -ATOM HE2 HGR61 0.115 ! \ / \ / -ATOM CZ1 CG2R61 -0.100 ! CD1--CG1 CD4--CE4 -ATOM CG2 CG2R61 0.215 ! / \ / \ -ATOM CD3 CG2R61 -0.115 ! HE1--CE1 CD2--HD2 HD4 HE4 -ATOM HD3 HGR61 0.115 ! \ / -ATOM CD4 CG2R61 -0.115 ! CZ1--CE2 -ATOM HD4 HGR61 0.115 ! / \ -ATOM CE3 CG2R61 -0.115 ! SUBS HE2 -ATOM HE3 HGR61 0.115 -ATOM CE4 CG2R61 -0.115 -ATOM HE4 HGR61 0.115 -ATOM CZ2 CG2R61 -0.100 -GROUP -ATOM C1 CG2O3 0.62 -ATOM O1A OG2D2 -0.76 ! O -ATOM O1B OG2D2 -0.76 ! // -GROUP ! Ring-C (-) -ATOM C2 CG2O3 0.62 ! \ -ATOM O2A OG2D2 -0.76 ! O -ATOM O2B OG2D2 -0.76 - -BOND CD1 CG1 CG1 CD2 CG1 O -BOND CD2 CE2 CE2 CZ1 CZ1 CE1 -BOND CE1 CD1 CG2 CD3 CD3 CE3 -BOND CE3 CZ2 CZ2 CE4 CE4 CD4 -BOND CD4 CG2 CG2 O -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CD3 HD3 -BOND CD4 HD4 CE3 HE3 CE4 HE4 -BOND CZ1 C1 C1 O1A C1 O1B -BOND CZ2 C2 C2 O2A C2 O2B - -IMPR C1 O1B O1A CZ1 -IMPR C2 O2B O2A CZ2 - -IC CD1 O *CG1 CD2 1.4000 120.00 180.00 120.00 1.4000 -IC O CG1 CD1 CE1 1.3820 120.00 180.00 120.00 1.4000 -IC CE1 CG1 *CD1 HD1 1.4000 120.00 180.00 120.00 1.0900 -IC O CG1 CD2 CE2 1.3820 120.00 180.00 120.00 1.4000 -IC CE2 CG1 *CD2 HD2 1.4000 120.00 180.00 120.00 1.0900 -IC CG1 CD1 CE1 CZ1 1.4000 120.00 0.00 120.00 1.4000 -IC CZ1 CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0900 -IC CZ1 CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0900 -IC CD1 CG1 O CG2 1.4000 120.00 -144.00 120.00 1.3820 -IC CG1 O CG2 CD3 1.3820 120.00 0.00 120.00 1.4000 -IC CD3 O *CG2 CD4 1.4000 120.00 180.00 120.00 1.4000 -IC O CG2 CD3 CE3 1.3820 120.00 180.00 120.00 1.4000 -IC CE3 CG2 *CD3 HD3 1.4000 120.00 180.00 120.00 1.0900 -IC O CG2 CD4 CE4 1.3820 120.00 180.00 120.00 1.4000 -IC CE4 CG2 *CD4 HD4 1.4000 120.00 180.00 120.00 1.0900 -IC CG2 CD3 CE3 CZ2 1.4000 120.00 0.00 120.00 1.4000 -IC CZ2 CD3 *CE3 HE3 1.4000 120.00 180.00 120.00 1.0900 -IC CZ2 CD4 *CE4 HE4 1.4000 120.00 180.00 120.00 1.0900 -IC CE2 CE1 *CZ1 C1 1.4000 120.00 180.00 120.00 1.4000 -IC CE1 CZ1 C1 O1A 1.4000 120.00 180.00 120.00 1.4000 -IC O1A CZ1 *C1 O1B 1.4000 120.00 180.00 120.00 1.4000 -IC CE4 CE3 *CZ2 C2 1.4000 120.00 180.00 120.00 1.4000 -IC CE3 CZ2 C2 O2A 1.4000 120.00 180.00 120.00 1.4000 -IC O2A CZ2 *C2 O2B 1.4000 120.00 180.00 120.00 1.4000 -PATCHING FIRST NONE LAST NONE - -!toppar_retinol_2.str -RESI HEX3 0.00 ! C6H8 1,3,5-hexatriene - -GROUP -ATOM C1 CG2DC3 -0.42 -ATOM H11 HGA5 0.21 ! H11 H21 -ATOM H12 HGA5 0.21 ! \ / -ATOM C2 CG2DC2 -0.15 ! C1=C2 H41 -ATOM H21 HGA4 0.15 ! / \ / -GROUP ! H12 C3=C4 H61 -ATOM C3 CG2DC1 -0.15 ! / \ / -ATOM H31 HGA4 0.15 ! H31 C5=C6 -ATOM C4 CG2DC1 -0.15 ! / \ -ATOM H41 HGA4 0.15 ! H51 H62 -GROUP -ATOM C5 CG2DC2 -0.15 -ATOM H51 HGA4 0.15 -GROUP -ATOM C6 CG2DC3 -0.42 -ATOM H61 HGA5 0.21 -ATOM H62 HGA5 0.21 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C1 H11 C1 H12 C2 H21 C3 H31 -BOND C4 H41 C5 H51 C6 H61 C6 H62 - -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 -IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI 13DB 0.00 ! C4H6 1,3-dibutene - -GROUP -ATOM C1 CG2DC3 -0.42 ! H11 H21 -ATOM H11 HGA5 0.21 ! \ / -ATOM H12 HGA5 0.21 ! C1=C2 H41 -GROUP ! / \ / -ATOM C2 CG2DC2 -0.15 ! H12 C3=C4 -ATOM H21 HGA4 0.15 ! / \ -ATOM C3 CG2DC1 -0.15 ! H31 H42 -ATOM H31 HGA4 0.15 -GROUP -ATOM C4 CG2DC3 -0.42 -ATOM H41 HGA5 0.21 -ATOM H42 HGA5 0.21 - -BOND C1 C2 C2 C3 C3 C4 -BOND C1 H11 C1 H12 C2 H21 C3 H31 -BOND C4 H41 C4 H42 - -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC C2 C3 C4 H41 0.00 0.00 180.0 0.00 0.00 -IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 -IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 -IC C3 H41 *C4 H42 0.00 0.00 180.0 0.00 0.00 -IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 -PATCH FIRST NONE LAST NONE - -RESI 13DP 0.00 ! C5H8 1,3-dipentene - -GROUP -ATOM C1 CG2DC3 -0.42 -ATOM H11 HGA5 0.21 ! H11 H21 -ATOM H12 HGA5 0.21 ! \ / -ATOM C2 CG2DC2 -0.15 ! C1=C2 H41 -ATOM H21 HGA4 0.15 ! / \ / -GROUP ! H12 C3=C4 H51 -ATOM C3 CG2DC1 -0.15 ! / \ / -ATOM H31 HGA4 0.15 ! H31 C5-H52 -ATOM C4 CG2DC1 -0.15 ! \ -ATOM H41 HGA4 0.15 ! H53 -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C1 H11 C1 H12 C2 H21 C3 H31 -BOND C4 H41 C5 H51 C5 H52 C5 H53 - -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 -IC C3 C4 C5 H51 0.00 0.00 0.0 0.00 0.00 -IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 -IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 -IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 -IC C3 C5 *C4 H41 0.00 0.00 180.0 0.00 0.00 -IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00 -IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00 -PATCH FIRST NONE LAST NONE - -RESI DMB1 0.00 ! C5H8 2-methyl-1,3-butadiene - -GROUP -ATOM C1 CG2DC3 -0.42 -ATOM H11 HGA5 0.21 ! H2M1 H2M2 -ATOM H12 HGA5 0.21 ! \ / -GROUP ! H11 C2M-H2M3 -ATOM C2 CG2DC2 0.00 ! \ / -ATOM C2M CG331 -0.27 ! C1=C2 H41 -ATOM H2M1 HGA3 0.09 ! / \ / -ATOM H2M2 HGA3 0.09 ! H12 C3=C4 -ATOM H2M3 HGA3 0.09 ! / \ -GROUP ! H31 H42 -ATOM C3 CG2DC1 -0.15 -ATOM H31 HGA4 0.15 -GROUP -ATOM C4 CG2DC3 -0.42 -ATOM H41 HGA5 0.21 -ATOM H42 HGA5 0.21 - -BOND C1 C2 C2 C3 C3 C4 C2 C2M -BOND C1 H11 C1 H12 C3 H31 C4 H41 C4 H42 -BOND C2M H2M1 C2M H2M2 C2M H2M3 - -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC C2 C3 C4 H41 0.00 0.00 180.0 0.00 0.00 -IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 -IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 -IC C1 C3 *C2 C2M 0.00 0.00 180.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 -IC C3 H41 *C4 H42 0.00 0.00 180.0 0.00 0.00 -IC C1 C2 C2M H2M1 0.00 0.00 180.0 0.00 0.00 -IC C2 H2M1 *C2M H2M2 0.00 0.00 120.0 0.00 0.00 -IC C2 H2M1 *C2M H2M3 0.00 0.00 -120.0 0.00 0.00 -PATCH FIRST NONE LAST NONE - -RESI DMP1 0.00 ! C6H10 4-methyl-1,3-pentadiene - -GROUP -ATOM C1 CG2DC3 -0.42 -ATOM H11 HGA5 0.21 ! H11 H21 H4M1 H4M2 -ATOM H12 HGA5 0.21 ! \ / \ / -GROUP ! C1=C2 C4M-H4M3 -ATOM C2 CG2DC2 -0.15 ! / \ / -ATOM H21 HGA4 0.15 ! H12 C3=C4 H51 -ATOM C3 CG2DC1 -0.15 ! / \ / -ATOM H31 HGA4 0.15 ! H31 C5-H52 -GROUP ! \ -ATOM C4 CG2DC1 0.00 ! H53 -ATOM C4M CG331 -0.27 -ATOM H4M1 HGA3 0.09 -ATOM H4M2 HGA3 0.09 -ATOM H4M3 HGA3 0.09 -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C4 C4M -BOND C1 H11 C1 H12 C2 H21 C3 H31 -BOND C4M H4M1 C4M H4M2 C4M H4M3 -BOND C5 H51 C5 H52 C5 H53 - -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 -IC C3 C4 C5 H51 0.00 0.00 180.0 0.00 0.00 -IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 -IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 -IC C1 C3 *C2 H21 0.00 0.00 180.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 -IC C3 C5 *C4 C4M 0.00 0.00 180.0 0.00 0.00 -IC C3 C4 C4M H4M1 0.00 0.00 180.0 0.00 0.00 -IC C4 H4M1 *C4M H4M2 0.00 0.00 120.0 0.00 0.00 -IC C4 H4M1 *C4M H4M3 0.00 0.00 -120.0 0.00 0.00 -IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00 -IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00 -PATCH FIRST NONE LAST NONE - - -RESI DMP2 0.00 ! C6H10 2-methyl-1,3-pentadiene - -GROUP ! H2M1 H2M2 -ATOM C1 CG2DC3 -0.42 ! \ / -ATOM H11 HGA5 0.21 ! H11 C2M-H2M3 -ATOM H12 HGA5 0.21 ! \ / -GROUP ! C1=C2 H41 -ATOM C2 CG2DC2 0.00 ! / \ / -ATOM C2M CG331 -0.27 ! H12 C3=C4 H51 -ATOM H2M1 HGA3 0.09 ! / \ / -ATOM H2M2 HGA3 0.09 ! H31 C5-H52 -ATOM H2M3 HGA3 0.09 ! \ -ATOM C3 CG2DC1 -0.15 ! H53 -ATOM H31 HGA4 0.15 -GROUP -ATOM C4 CG2DC1 -0.15 -ATOM H41 HGA4 0.15 -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C2 C2M -BOND C1 H11 C1 H12 C3 H31 C4 H41 -BOND C2M H2M1 C2M H2M2 C2M H2M3 -BOND C5 H51 C5 H52 C5 H53 - -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 -IC C3 C4 C5 H51 0.00 0.00 180.0 0.00 0.00 -IC C3 C2 C1 H11 0.00 0.00 180.0 0.00 0.00 -IC C2 H11 *C1 H12 0.00 0.00 180.0 0.00 0.00 -IC C1 C3 *C2 C2M 0.00 0.00 180.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 180.0 0.00 0.00 -IC C3 C5 *C4 H41 0.00 0.00 180.0 0.00 0.00 -IC C1 C2 C2M H2M1 0.00 0.00 180.0 0.00 0.00 -IC C2 H2M1 *C2M H2M2 0.00 0.00 120.0 0.00 0.00 -IC C2 H2M1 *C2M H2M3 0.00 0.00 -120.0 0.00 0.00 -IC C4 H51 *C5 H52 0.00 0.00 120.0 0.00 0.00 -IC C4 H51 *C5 H53 0.00 0.00 -120.0 0.00 0.00 -PATCH FIRST NONE LAST NONE - -RESI CROT 0.00 ! C6H11NO N,3-dimethyl-2-buteneamide, (N,3-dimethylcrotonamide) - ! numbering as in fennretinide -! note different atom types for N21 and C15: this is consistent -! with differences in NMA and acetamide -GROUP -ATOM C12 CG331 -0.27 -ATOM H121 HGA3 0.09 ! H202 H203 -ATOM H122 HGA3 0.09 ! \ / -ATOM H123 HGA3 0.09 ! H201-C20 -GROUP ! | -ATOM C13 CG2DC2 0.00 !H121-C12--C13 O29 -ATOM C14 CG2DC2 -0.15 ! / | \\ || -ATOM H141 HGA4 0.15 !H122 H123 C14--C15 -GROUP ! / \ -ATOM C15 CG2O1 0.51 ! H141 N21-H211 (cis) -ATOM O29 OG2D1 -0.51 ! | -GROUP ! H132-C16-H131 -ATOM N21 NG2S1 -0.47 ! | -ATOM H211 HGP1 0.28 ! H133 -ATOM C16 CG331 -0.08 -ATOM H131 HGA3 0.09 -ATOM H132 HGA3 0.09 -ATOM H133 HGA3 0.09 -GROUP -ATOM C20 CG331 -0.27 -ATOM H201 HGA3 0.09 -ATOM H202 HGA3 0.09 -ATOM H203 HGA3 0.09 - -BOND C12 C13 C13 C14 C14 C15 C15 N21 N21 C16 -BOND C13 C20 C15 O29 C14 H141 N21 H211 -BOND C16 H131 C16 H132 C16 H133 -BOND C12 H121 C12 H122 C12 H123 -BOND C20 H201 C20 H202 C20 H203 -IMPR C15 C14 N21 O29 - -IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C15 N21 C16 0.0000 0.00 180.00 0.00 0.0000 -IC H121 C13 *C12 H122 0.0000 0.00 120.00 0.00 0.0000 -IC H121 C13 *C12 H123 0.0000 0.00 -120.00 0.00 0.0000 -IC H121 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 -IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 -IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000 -IC C16 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000 -IC C15 N21 C16 H131 0.0000 0.00 180.00 0.00 0.0000 -IC H131 N21 *C16 H132 0.0000 0.00 120.00 0.00 0.0000 -IC H131 N21 *C16 H133 0.0000 0.00 -120.00 0.00 0.0000 -IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 -IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 -IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI PACP 0.00 ! C8H9NO2 p-acetamide-phenol - ! numbering as in fennretinide - -ATOM C14 CG331 -0.27 ! H142 -ATOM H141 HGA3 0.09 ! | -ATOM H142 HGA3 0.09 ! H141-C14-H143 -ATOM H143 HGA3 0.09 ! | -GROUP ! C15=O29 -ATOM C15 CG2O1 0.52 ! | -ATOM O29 OG2D1 -0.52 ! N21-H211 -GROUP ! | -ATOM N21 NG2S1 -0.47 ! C22 -ATOM H211 HGP1 0.33 ! // \ -ATOM C22 CG2R61 0.14 ! H231-C23 C27-H271 -GROUP ! | || -ATOM C23 CG2R61 -0.115 ! H241-C24 C26-H261 -ATOM H231 HGR61 0.115 ! \\ / -GROUP ! C25 -ATOM C24 CG2R61 -0.115 ! | -ATOM H241 HGR61 0.115 ! O28 -GROUP ! \ -ATOM C26 CG2R61 -0.115 ! H281 -ATOM H261 HGR61 0.115 -GROUP -ATOM C27 CG2R61 -0.115 -ATOM H271 HGR61 0.115 -GROUP -ATOM C25 CG2R61 0.11 -ATOM O28 OG311 -0.53 -ATOM H281 HGP1 0.42 - -BOND C14 C15 C15 N21 N21 C22 C22 C23 C15 O29 -BOND C23 C24 C24 C25 C25 C26 C26 C27 C27 C22 -BOND C25 O28 O28 H281 N21 H211 -BOND C14 H141 C14 H142 C14 H143 -BOND C23 H231 C24 H241 C26 H261 C27 H271 -IMPR C15 C14 N21 O29 - -IC C14 C15 N21 C22 0.0000 0.00 180.00 0.00 0.0000 -IC C15 N21 C22 C27 0.0000 0.00 0.00 0.00 0.0000 -IC N21 C22 C23 C24 0.0000 0.00 180.00 0.00 0.0000 -IC C22 C23 C24 C25 0.0000 0.00 0.00 0.00 0.0000 -IC C23 C24 C25 O28 0.0000 0.00 180.00 0.00 0.0000 -IC H141 C15 *C14 H142 0.0000 0.00 120.00 0.00 0.0000 -IC H141 C15 *C14 H143 0.0000 0.00 -120.00 0.00 0.0000 -IC H141 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000 -IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000 -IC C22 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000 -IC C27 N21 *C22 C23 0.0000 0.00 180.00 0.00 0.0000 -IC C24 C22 *C23 H231 0.0000 0.00 180.00 0.00 0.0000 -IC C25 C23 *C24 H241 0.0000 0.00 180.00 0.00 0.0000 -IC O28 C24 *C25 C26 0.0000 0.00 180.00 0.00 0.0000 -IC C27 C25 *C26 H261 0.0000 0.00 180.00 0.00 0.0000 -IC C26 C22 *C27 H271 0.0000 0.00 180.00 0.00 0.0000 -IC C24 C25 O28 H281 0.0000 0.00 180.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI MECH 0.00 ! C11H18 1,6,6-trimethyl-2-ethenyl-cyclohexene - ! using retinol numbering -GROUP -ATOM C1 CG301 0.00 !H162 H163 H171 H172 -ATOM C2 CG321 -0.18 ! \ | | / -ATOM H21 HGA2 0.09 !H161-C16 C17-H173 H81 -ATOM H22 HGA2 0.09 ! \ / | -ATOM C3 CG321 -0.18 ! H21 C1 C8-H82 -ATOM H31 HGA2 0.09 ! \ / \ // -ATOM H32 HGA2 0.09 ! H22-C2 C6------C7 -ATOM C4 CG321 -0.18 ! | || \ -ATOM H41 HGA2 0.09 ! H31-C3 C5 H181 H71 -ATOM H42 HGA2 0.09 ! / \ / \ / -ATOM C5 CG2DC2 0.00 ! H32 C4 C18-H18 -ATOM C6 CG2DC2 0.00 ! / \ \ -GROUP ! H41 H42 H183 -ATOM C7 CG2DC1 -0.15 -ATOM H71 HGA4 0.15 -ATOM C8 CG2DC3 -0.42 -ATOM H81 HGA5 0.21 -ATOM H82 HGA5 0.21 -GROUP -ATOM C16 CG331 -0.27 -ATOM H161 HGA3 0.09 -ATOM H162 HGA3 0.09 -ATOM H163 HGA3 0.09 -GROUP -ATOM C17 CG331 -0.27 -ATOM H171 HGA3 0.09 -ATOM H172 HGA3 0.09 -ATOM H173 HGA3 0.09 -GROUP -ATOM C18 CG331 -0.27 -ATOM H181 HGA3 0.09 -ATOM H182 HGA3 0.09 -ATOM H183 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C6 C7 C7 C8 C1 C16 C1 C17 C5 C18 -BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 -BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 -BOND C7 H71 C8 H81 C8 H82 C18 H181 C18 H182 C18 H183 - -!initial ring geometry is planar -IC C1 C2 C3 C4 0.00 0.00 63.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 -46.0 0.00 0.00 -IC C3 C4 C5 C6 0.00 0.00 15.0 0.00 0.00 -IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 -IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 -IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00 -IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 -IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00 -IC C1 C5 *C6 C7 0.00 0.00 180.0 0.00 0.00 -IC C5 C6 C7 C8 0.00 0.00 60.0 0.00 0.00 -IC C6 C8 *C7 H71 0.00 0.00 180.0 0.00 0.00 -IC C6 C7 C8 H81 0.00 0.00 180.0 0.00 0.00 -IC C7 H81 *C8 H82 0.00 0.00 180.0 0.00 0.00 -IC C6 C2 *C1 C16 0.00 0.00 120.0 0.00 0.00 -IC C6 C2 *C1 C17 0.00 0.00 -120.0 0.00 0.00 -IC C2 C1 C16 H161 0.00 0.00 180.0 0.00 0.00 -IC C1 H161 *C16 H162 0.00 0.00 120.0 0.00 0.00 -IC C1 H161 *C16 H163 0.00 0.00 -120.0 0.00 0.00 -IC C2 C1 C17 H171 0.00 0.00 180.0 0.00 0.00 -IC C1 H171 *C17 H172 0.00 0.00 120.0 0.00 0.00 -IC C1 H171 *C17 H173 0.00 0.00 -120.0 0.00 0.00 -IC C4 C6 *C5 C18 0.00 0.00 180.0 0.00 0.00 -IC C4 C5 C18 H181 0.00 0.00 180.0 0.00 0.00 -IC C5 H181 *C18 H182 0.00 0.00 120.0 0.00 0.00 -IC C5 H181 *C18 H183 0.00 0.00 -120.0 0.00 0.00 -PATCH FIRST NONE LAST NONE - -RESI TMCH 0.00 ! C10H18 1,2,6,6-tetramethylcyclohexene - ! using retinol numbering -GROUP -ATOM C1 CG301 0.00 !H162 H163 H171 H172 -ATOM C2 CG321 -0.18 ! \ | | / -ATOM H21 HGA2 0.09 !H161-C16 C17-H173 -ATOM H22 HGA2 0.09 ! \ / -ATOM C3 CG321 -0.18 ! H21 C1 H71 H72 -ATOM H31 HGA2 0.09 ! \ / \ | / -ATOM H32 HGA2 0.09 ! H22-C2 C6------C7-H73 -ATOM C4 CG321 -0.18 ! | || -ATOM H41 HGA2 0.09 ! H31-C3 C5 H181 -ATOM H42 HGA2 0.09 ! / \ / \ / -ATOM C5 CG2D1 0.00 ! H32 C4 C18-H18 -ATOM C6 CG2D1 0.00 ! / \ \ -GROUP ! H41 H42 H183 -ATOM C7 CG331 -0.27 -ATOM H71 HGA3 0.09 -ATOM H72 HGA3 0.09 -ATOM H73 HGA3 0.09 -GROUP -ATOM C16 CG331 -0.27 -ATOM H161 HGA3 0.09 -ATOM H162 HGA3 0.09 -ATOM H163 HGA3 0.09 -GROUP -ATOM C17 CG331 -0.27 -ATOM H171 HGA3 0.09 -ATOM H172 HGA3 0.09 -ATOM H173 HGA3 0.09 -GROUP -ATOM C18 CG331 -0.27 -ATOM H181 HGA3 0.09 -ATOM H182 HGA3 0.09 -ATOM H183 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C6 C7 C1 C16 C1 C17 C5 C18 -BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 -BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 -BOND C7 H71 C7 H72 C7 H73 C18 H181 C18 H182 C18 H183 - -!initial geometry is planar -IC C1 C2 C3 C4 0.00 0.00 -63.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 46.0 0.00 0.00 -IC C3 C4 C5 C6 0.00 0.00 -13.0 0.00 0.00 -IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 -IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 -IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00 -IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 -IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00 -IC C1 C5 *C6 C7 0.00 0.00 180.0 0.00 0.00 -IC C5 C6 C7 H71 0.00 0.00 180.0 0.00 0.00 -IC C6 H71 *C7 H72 0.00 0.00 120.0 0.00 0.00 -IC C6 H71 *C7 H73 0.00 0.00 -120.0 0.00 0.00 -IC C6 C2 *C1 C16 0.00 0.00 120.0 0.00 0.00 -IC C6 C2 *C1 C17 0.00 0.00 -120.0 0.00 0.00 -IC C2 C1 C16 H161 0.00 0.00 180.0 0.00 0.00 -IC C1 H161 *C16 H162 0.00 0.00 120.0 0.00 0.00 -IC C1 H161 *C16 H163 0.00 0.00 -120.0 0.00 0.00 -IC C2 C1 C17 H171 0.00 0.00 180.0 0.00 0.00 -IC C1 H171 *C17 H172 0.00 0.00 120.0 0.00 0.00 -IC C1 H171 *C17 H173 0.00 0.00 -120.0 0.00 0.00 -IC C4 C6 *C5 C18 0.00 0.00 180.0 0.00 0.00 -IC C4 C5 C18 H181 0.00 0.00 180.0 0.00 0.00 -IC C5 H181 *C18 H182 0.00 0.00 120.0 0.00 0.00 -IC C5 H181 *C18 H183 0.00 0.00 -120.0 0.00 0.00 -PATCH FIRST NONE LAST NONE - -RESI FRET 0.00 ! C26H33NO2 fennretinide, nomenclature consistent with retinol -GROUP -ATOM C1 CG301 0.00 -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -ATOM C5 CG2DC2 0.00 -ATOM C6 CG2DC2 0.00 -GROUP -ATOM C7 CG2DC1 -0.15 -ATOM H71 HGA4 0.15 -ATOM C8 CG2DC1 -0.15 -ATOM H81 HGA4 0.15 -ATOM C9 CG2DC2 0.00 -ATOM C10 CG2DC2 -0.15 -ATOM H101 HGA4 0.15 -GROUP -ATOM C11 CG2DC1 -0.15 !H162 H163 H171 H172 -ATOM H111 HGA4 0.15 ! \ | | / -ATOM C12 CG2DC1 -0.15 !H161-C16 C17-H173 H191 H192 -ATOM H121 HGA4 0.15 ! \ / \ / -ATOM C13 CG2DC2 0.00 ! H21 C1 H71 H81 C19 -ATOM C14 CG2DC2 -0.15 ! \ / \ | | / \ -ATOM H141 HGA4 0.15 ! H22-C2 C6------C7=====C8----C9 H193 -GROUP ! | || || -ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101 -ATOM H161 HGA3 0.09 ! / \ / \ / | -ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111 -ATOM H163 HGA3 0.09 ! / \ \ || -GROUP ! H41 H42 H183 C12-H121 H201 -ATOM C17 CG331 -0.27 ! | / -ATOM H171 HGA3 0.09 ! C13---C20-H202 -ATOM H172 HGA3 0.09 ! || \ -ATOM H173 HGA3 0.09 ! C14-H141 H203 -GROUP ! | -ATOM C18 CG331 -0.27 ! C15=O29 -ATOM H181 HGA3 0.09 ! | -ATOM H182 HGA3 0.09 ! N21-H211 -ATOM H183 HGA3 0.09 ! | -GROUP ! C22 -ATOM C19 CG331 -0.27 ! // \ -ATOM H191 HGA3 0.09 ! H231-C23 C27-H271 -ATOM H192 HGA3 0.09 ! | || -ATOM H193 HGA3 0.09 ! H241-C24 C26-H261 -GROUP ! \\ / -ATOM C20 CG331 -0.27 ! C25 -ATOM H201 HGA3 0.09 ! | -ATOM H202 HGA3 0.09 ! O28 -ATOM H203 HGA3 0.09 ! \ -GROUP ! H281 -ATOM C15 CG2O1 0.51 ! charges from CROT -ATOM O29 OG2D1 -0.51 -GROUP -ATOM N21 NG2S1 -0.47 -ATOM H211 HGP1 0.33 ! charges from PACP -ATOM C22 CG2R61 0.14 -GROUP -ATOM C23 CG2R61 -0.115 -ATOM H231 HGR61 0.115 -GROUP -ATOM C24 CG2R61 -0.115 -ATOM H241 HGR61 0.115 -GROUP -ATOM C26 CG2R61 -0.115 -ATOM H261 HGR61 0.115 -GROUP -ATOM C27 CG2R61 -0.115 -ATOM H271 HGR61 0.115 -GROUP -ATOM C25 CG2R61 0.11 -ATOM O28 OG311 -0.53 -ATOM H281 HGP1 0.42 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 -BOND C12 C13 C13 C14 C14 C15 C15 N21 N21 C22 C22 C23 -BOND C23 C24 C24 C25 C25 C26 C26 C27 C27 C22 -BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 C15 O29 -BOND C25 O28 O28 H281 N21 H211 -BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 -BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 -BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 -BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 -BOND C20 H201 C20 H202 C20 H203 -BOND C23 H231 C24 H241 C26 H261 C27 H271 -IMPR C15 C14 N21 O29 - -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 -IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000 -IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000 -IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000 -IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000 -IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000 -IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 -IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 -IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000 -IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000 -IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000 -IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 -IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 -IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 -IC C13 C14 C15 N21 0.0000 0.00 180.00 0.00 0.0000 -IC N21 C14 *C15 O29 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C15 N21 C22 0.0000 0.00 180.00 0.00 0.0000 -IC C22 C15 *N21 H211 0.0000 0.00 180.00 0.00 0.0000 -IC C15 N21 C22 C27 0.0000 0.00 180.00 0.00 0.0000 -IC C27 N21 *C22 C23 0.0000 0.00 180.00 0.00 0.0000 -IC N21 C22 C23 C24 0.0000 0.00 180.00 0.00 0.0000 -IC C24 C22 *C23 H231 0.0000 0.00 180.00 0.00 0.0000 -IC C22 C23 C24 C25 0.0000 0.00 0.00 0.00 0.0000 -IC C25 C23 *C24 H241 0.0000 0.00 180.00 0.00 0.0000 -IC C23 C24 C25 O28 0.0000 0.00 180.00 0.00 0.0000 -IC O28 C24 *C25 C26 0.0000 0.00 180.00 0.00 0.0000 -IC C27 C25 *C26 H261 0.0000 0.00 180.00 0.00 0.0000 -IC C26 C22 *C27 H271 0.0000 0.00 180.00 0.00 0.0000 -IC C24 C25 O28 H281 0.0000 0.00 180.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI RTOL 0.00 ! C20H30O retinol, nomenclature from PDB - -GROUP -ATOM C1 CG301 0.00 -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -GROUP -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -ATOM C5 CG2DC2 0.00 -ATOM C6 CG2DC2 0.00 -GROUP -ATOM C7 CG2DC1 -0.15 -ATOM H71 HGA4 0.15 -ATOM C8 CG2DC1 -0.15 -ATOM H81 HGA4 0.15 -GROUP -ATOM C9 CG2DC2 0.00 -ATOM C10 CG2DC2 -0.15 -ATOM H101 HGA4 0.15 -GROUP -ATOM C11 CG2DC1 -0.15 -ATOM H111 HGA4 0.15 -GROUP -ATOM C12 CG2DC1 -0.15 -ATOM H121 HGA4 0.15 -GROUP -ATOM C13 CG2DC2 0.00 -ATOM C14 CG2DC2 -0.15 -ATOM H141 HGA4 0.15 !H162 H163 H171 H172 -GROUP ! \ | | / -ATOM C15 CG321 0.05 !H161-C16 C17-H173 H191 H192 -ATOM H151 HGA2 0.09 ! \ / \ / -ATOM H152 HGA2 0.09 ! H21 C1 H71 H81 C19 -ATOM OR OG311 -0.65 ! \ / \ | | / \ -ATOM HR HGP1 0.42 ! H22-C2 C6------C7=====C8----C9 H193 -GROUP ! | || || -ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101 -ATOM H161 HGA3 0.09 ! / \ / \ / | -ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111 -ATOM H163 HGA3 0.09 ! / \ \ || -GROUP ! H41 H42 H183 C12-H121 H201 -ATOM C17 CG331 -0.27 ! | / -ATOM H171 HGA3 0.09 ! C13---C20-H202 -ATOM H172 HGA3 0.09 ! || \ -ATOM H173 HGA3 0.09 ! C14-H141 H203 -GROUP ! | -ATOM C18 CG331 -0.27 ! H151-C15-H152 -ATOM H181 HGA3 0.09 ! | -ATOM H182 HGA3 0.09 ! OR -ATOM H183 HGA3 0.09 ! \ -GROUP ! HR -ATOM C19 CG331 -0.27 -ATOM H191 HGA3 0.09 -ATOM H192 HGA3 0.09 -ATOM H193 HGA3 0.09 -GROUP -ATOM C20 CG331 -0.27 -ATOM H201 HGA3 0.09 -ATOM H202 HGA3 0.09 -ATOM H203 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 -BOND C12 C13 C13 C14 C14 C15 C15 OR -BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 -BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 -BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 -BOND C15 H151 C15 H152 OR HR -BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 -BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 -BOND C20 H201 C20 H202 C20 H203 - -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 -IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C14 C15 OR 0.0000 0.00 180.00 0.00 0.0000 -IC OR C14 *C15 H151 0.0000 0.00 120.00 0.00 0.0000 -IC OR C14 *C15 H152 0.0000 0.00 -120.00 0.00 0.0000 -IC C14 C15 OR HR 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000 -IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000 -IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000 -IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000 -IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000 -IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 -IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 -IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000 -IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000 -IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000 -IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 -IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 -IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI RTAL 0.00 ! C20H28O retinal, nomenclature from PDB based on retinol - -GROUP -ATOM C1 CG301 0.00 -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -ATOM C5 CG2DC2 0.00 -ATOM C6 CG2DC2 0.00 -GROUP -ATOM C7 CG2DC1 -0.15 -ATOM H71 HGA4 0.15 -ATOM C8 CG2DC1 -0.15 -ATOM H81 HGA4 0.15 -ATOM C9 CG2DC2 0.00 -ATOM C10 CG2DC2 -0.15 -ATOM H101 HGA4 0.15 -GROUP -ATOM C11 CG2DC1 -0.15 -ATOM H111 HGA4 0.15 -ATOM C12 CG2DC1 -0.15 -ATOM H121 HGA4 0.15 -ATOM C13 CG2DC2 0.00 !H162 H163 H171 H172 -GROUP ! \ | | / -ATOM C14 CG2DC2 -0.04 !H161-C16 C17-H173 H191 H192 -ATOM H141 HGA4 0.15 ! \ / \ / -ATOM C15 CG2O4 0.27 ! H21 C1 H71 H81 C19 -ATOM O15 OG2D1 -0.51 ! \ / \ | | / \ -ATOM H15 HGR52 0.13 ! H22-C2 C6------C7=====C8----C9 H193 -GROUP ! | || || -ATOM C16 CG331 -0.27 ! H31-C3 C5 H181 C10-H101 -ATOM H161 HGA3 0.09 ! / \ / \ / | -ATOM H162 HGA3 0.09 ! H32 C4 C18-H182 C11-H111 -ATOM H163 HGA3 0.09 ! / \ \ || -GROUP ! H41 H42 H183 C12-H121 H201 -ATOM C17 CG331 -0.27 ! | / -ATOM H171 HGA3 0.09 ! C13---C20-H202 -ATOM H172 HGA3 0.09 ! || \ -ATOM H173 HGA3 0.09 ! C14-H141 H203 -GROUP ! | -ATOM C18 CG331 -0.27 ! C15 -ATOM H181 HGA3 0.09 ! / \\ -ATOM H182 HGA3 0.09 ! H15 O15 -ATOM H183 HGA3 0.09 -GROUP -ATOM C19 CG331 -0.27 -ATOM H191 HGA3 0.09 -ATOM H192 HGA3 0.09 -ATOM H193 HGA3 0.09 -GROUP -ATOM C20 CG331 -0.27 -ATOM H201 HGA3 0.09 -ATOM H202 HGA3 0.09 -ATOM H203 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 -BOND C12 C13 C13 C14 C14 C15 C15 O15 C15 H15 -BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 -BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 -BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 -BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 -BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 -BOND C20 H201 C20 H202 C20 H203 -IMPR C15 C14 O15 H15 - -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 -IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C14 C15 O15 0.0000 0.00 180.00 0.00 0.0000 -IC O15 C14 *C15 H15 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000 -IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000 -IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000 -IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000 -IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000 -IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 -IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 -IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000 -IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000 -IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000 -IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 -IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 -IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI RTAC -1.00 ! C20H27O2 all-trans-retinoic acid, nomenclature from PDB - -GROUP -ATOM C1 CG301 0.00 -ATOM C16 CG331 -0.27 -ATOM H161 HGA3 0.09 -ATOM H162 HGA3 0.09 -ATOM H163 HGA3 0.09 -ATOM C17 CG331 -0.27 -ATOM H171 HGA3 0.09 -ATOM H172 HGA3 0.09 -ATOM H173 HGA3 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG2DC2 0.00 -ATOM C6 CG2DC2 0.00 -GROUP -ATOM C18 CG331 -0.27 -ATOM H181 HGA3 0.09 -ATOM H182 HGA3 0.09 -ATOM H183 HGA3 0.09 -GROUP -ATOM C7 CG2DC1 -0.15 -ATOM H71 HGA4 0.15 -ATOM C8 CG2DC1 -0.15 -ATOM H81 HGA4 0.15 -GROUP -ATOM C9 CG2DC2 0.00 -ATOM C19 CG331 -0.27 !H162 H163 H171 H172 -ATOM H191 HGA3 0.09 ! \ | | / -ATOM H192 HGA3 0.09 !H161-C16 C17-H173 H191 H192 -ATOM H193 HGA3 0.09 ! \ / \ / -ATOM C10 CG2DC2 -0.15 ! H21 C1 H71 H81 C19 -ATOM H101 HGA4 0.15 ! \ / \ | | / \ -GROUP ! H22-C2 C6------C7=====C8----C9 H193 -ATOM C11 CG2DC1 -0.15 ! | || || -ATOM H111 HGA4 0.15 ! H31-C3 C5 H181 C10-H101 -ATOM C12 CG2DC1 -0.15 ! / \ / \ / | -ATOM H121 HGA4 0.15 ! H32 C4 C18-H182 C11-H111 -GROUP ! / \ \ || -ATOM C13 CG2DC2 0.00 ! H41 H42 H183 C12-H121 H201 -ATOM C20 CG331 -0.27 ! | / -ATOM H201 HGA3 0.09 ! C13---C20-H202 -ATOM H202 HGA3 0.09 ! || \ -ATOM H203 HGA3 0.09 ! C14-H141 H203 -GROUP ! | -ATOM C14 CG2DC2 -0.25 ! C15=O29 -ATOM H141 HGA4 0.15 ! | (-) -ATOM C15 CG2O3 0.62 ! O29B -ATOM O29 OG2D2 -0.76 -ATOM O29B OG2D2 -0.76 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 C11 C12 -BOND C12 C13 C13 C14 C14 C15 C15 O29 C15 O29B -BOND C1 C16 C1 C17 C5 C18 C9 C19 C13 C20 -BOND C2 H21 C2 H22 C3 H31 C3 H32 C4 H41 C4 H42 -BOND C7 H71 C8 H81 C10 H101 C11 H111 C12 H121 C14 H141 -BOND C16 H161 C16 H162 C16 H163 C17 H171 C17 H172 C17 H173 -BOND C18 H181 C18 H182 C18 H183 C19 H191 C19 H192 C19 H193 -BOND C20 H201 C20 H202 C20 H203 -IMPR C15 O29B O29 C14 - -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C7 C8 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 C16 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C6 *C1 C17 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C1 C16 H161 0.0000 0.00 180.00 0.00 0.0000 -IC H161 C1 *C16 H162 0.0000 0.00 120.00 0.00 0.0000 -IC H161 C1 *C16 H163 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C1 C17 H171 0.0000 0.00 180.00 0.00 0.0000 -IC H171 C1 *C17 H172 0.0000 0.00 120.00 0.00 0.0000 -IC H171 C1 *C17 H173 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C4 *C5 C18 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C18 H181 0.0000 0.00 180.00 0.00 0.0000 -IC H181 C5 *C18 H182 0.0000 0.00 120.00 0.00 0.0000 -IC H181 C5 *C18 H183 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C1 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H71 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H81 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C8 *C9 C19 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C9 C19 H191 0.0000 0.00 180.00 0.00 0.0000 -IC H191 C9 *C19 H192 0.0000 0.00 120.00 0.00 0.0000 -IC H191 C9 *C19 H193 0.0000 0.00 -120.00 0.00 0.0000 -IC C8 C9 C10 C11 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C9 *C10 H101 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C10 C11 C12 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C10 *C11 H111 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C11 C12 C13 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C11 *C12 H121 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C12 C13 C14 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C12 *C13 C20 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C13 C20 H201 0.0000 0.00 180.00 0.00 0.0000 -IC H201 C13 *C20 H202 0.0000 0.00 120.00 0.00 0.0000 -IC H201 C13 *C20 H203 0.0000 0.00 -120.00 0.00 0.0000 -IC C12 C13 C14 C15 0.0000 0.00 180.00 0.00 0.0000 -IC C15 C13 *C14 H141 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C14 C15 O29 0.0000 0.00 180.00 0.00 0.0000 -IC O29 C14 *C15 O29B 0.0000 0.00 180.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI PRAC -1.00 ! C3H3O2 2-propenoic acid -GROUP -ATOM C1 CG2DC3 -0.42 -ATOM H11 HGA5 0.21 -ATOM H12 HGA5 0.21 ! H11 OD1 -GROUP ! \ || -ATOM C2 CG2DC1 -0.25 ! C1 CG -ATOM H21 HGA4 0.15 ! / \\ / \ -ATOM CG CG2O3 0.62 ! H12 C2 OD2 (-) -ATOM OD1 OG2D2 -0.76 ! | -ATOM OD2 OG2D2 -0.76 ! H21 - -BOND C1 H11 C1 H12 C1 C2 C2 H21 -BOND C2 CG CG OD1 CG OD2 -IMPR CG OD2 OD1 C2 - -IC C1 C2 CG OD1 0.0000 0.00 180.00 0.00 0.0000 -IC OD1 C2 *CG OD2 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C1 C2 CG 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 -IC CG C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI PROL 0.00 ! C3H6O 3-propenol (1-hydroxy-2-propene) - -GROUP -ATOM C1 CG2D2 -0.42 -ATOM H11 HGA5 0.21 ! H11 H31 -ATOM H12 HGA5 0.21 ! \ | -ATOM C2 CG2D1 -0.15 ! C1 C3-OR -ATOM H21 HGA4 0.15 ! / \\ / | \ -GROUP ! H12 C2 H32 HR -ATOM C3 CG321 0.05 ! | -ATOM H31 HGA2 0.09 ! H21 -ATOM H32 HGA2 0.09 -ATOM OR OG311 -0.65 -ATOM HR HGP1 0.42 -BOND C1 C2 C2 C3 C3 OR OR HR -BOND H11 C1 H12 C1 H21 C2 H31 C3 -BOND H32 C3 - -IC C1 C2 C3 OR 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 OR HR 0.0000 0.00 60.00 0.00 0.0000 -IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC OR C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC OR C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - -RESI PRAL 0.00 ! C3H4O 2-propenal (acrolein) -GROUP -ATOM C1 CG2DC3 -0.42 -ATOM H11 HGA5 0.21 ! H11 OD1 -ATOM H12 HGA5 0.21 ! \ || -ATOM C2 CG2DC1 -0.04 ! C1 CG -ATOM H21 HGA4 0.15 ! / \\ / \ -ATOM CG CG2O4 0.27 ! H12 C2 H -ATOM OD1 OG2D1 -0.51 ! | -ATOM H HGR52 0.13 ! H21 - -BOND C1 H11 C1 H12 C1 C2 C2 H21 -BOND C2 CG CG OD1 CG H -IMPR CG C2 OD1 H - -IC C1 C2 CG OD1 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C1 C2 CG 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 -IC CG C1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC OD1 C2 *CG H 0.0000 0.00 180.00 0.00 0.0000 - -RESI SCH1 0.00 ! C3H7N Schiff's base model compound 1, deprotonated -GROUP -ATOM C1 CG331 -0.05 ! H11 H31 -ATOM H11 HGA3 0.09 ! \ / -ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H41 -ATOM H13 HGA3 0.09 ! / \ / -ATOM N2 NG2D1 -0.60 ! H13 C4--H42 -ATOM C3 CG2D1 0.23 ! \ -ATOM H31 HGA4 0.15 ! H43 -GROUP -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 -BOND C1 N2 N2 C3 C3 H31 -BOND C3 C4 C4 H41 C4 H42 C4 H43 -IMPR C3 C4 N2 H31 - -IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC N2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC C3 N2 C1 H11 0.0000 0.00 0.00 0.00 0.0000 -IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 - -RESI SCH2 1.00 ! C3H8N Schiff's base model compound 2, protonated -GROUP -ATOM C1 CG334 0.18 ! H11 H21 H31 -ATOM H11 HGA3 0.09 ! \ | / -ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H41 -ATOM H13 HGA3 0.09 ! / (+) \ / -ATOM N2 NG2P1 -0.40 ! H13 C4--H42 -ATOM H21 HGP2 0.38 ! \ -ATOM C3 CG2D1 0.37 ! H43 -ATOM H31 HGR52 0.20 ! hydrogen with intermediate VDW radius -GROUP -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 -BOND C1 N2 N2 H21 N2 C3 C3 H31 -BOND C3 C4 C4 H41 C4 H42 C4 H43 -IMPR C3 C4 N2 H31 - -IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC N2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *N2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C3 N2 C1 H11 0.0000 0.00 0.00 0.00 0.0000 -IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 - -RESI SCH3 1.00 ! C4H8N Schiff's base model compound 3, protonated -GROUP -ATOM C1 CG334 0.18 ! H11 H21 H31 -ATOM H11 HGA3 0.09 ! \ | / -ATOM H12 HGA3 0.09 ! H12--C1-N2=C3 H51 -ATOM H13 HGA3 0.09 ! / (+) \ / -ATOM N2 NG2P1 -0.40 ! H13 C4=C5 -ATOM H21 HGP2 0.38 ! / \ -ATOM C3 CG2DC1 0.37 ! H41 H52 -ATOM H31 HGR52 0.20 ! hydrogen with intermediate VDW radius -GROUP -ATOM C4 CG2DC2 -0.15 -ATOM H41 HGA4 0.15 -ATOM C5 CG2DC3 -0.42 -ATOM H51 HGA5 0.21 -ATOM H52 HGA5 0.21 - -BOND C1 H11 C1 H12 C1 H13 -BOND C1 N2 N2 H21 N2 C3 C3 H31 -BOND C3 C4 C4 H41 -BOND C4 C5 C5 H51 C5 H52 -IMPR C3 C4 N2 H31 - -IC C1 N2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC N2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C1 N2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *N2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C4 N2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC H51 C4 *C5 H52 0.0000 0.00 180.00 0.00 0.0000 - -!/home/alex/param/general/Cyprus/toppar -!toppar_all22_flavopyridol_apr05.str -!piperidine models only - -RESI PIP1 1.00 ! C6H14N N-methyl piperidinium - !methyl axial to ring - !Note that PIP1 and 2 only differ by the configuration about the N -GROUP -ATOM C1 CG334 0.15 -ATOM H1A HGA3 0.09 -ATOM H1B HGA3 0.09 ! C15--C16 -ATOM H1C HGA3 0.09 ! / \ -ATOM N1 NG3P1 -0.40 ! C14 (+) N1--C1 -ATOM HNA HGP2 0.32 ! \ / -ATOM C12 CG324 0.15 ! C13--C12 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -ATOM C16 CG324 0.15 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C13 CG321 -0.18 -ATOM H13A HGA2 0.09 -ATOM H13B HGA2 0.09 -GROUP -ATOM C14 CG321 -0.18 -ATOM H14A HGA2 0.09 -ATOM H14B HGA2 0.09 -GROUP -ATOM C15 CG321 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -BOND C1 H1A C1 H1B C1 H1C C1 N1 -BOND N1 HNA -BOND N1 C16 N1 C12 C12 H12A C12 H12B -BOND C12 C13 C13 H13A C13 H13B -BOND C13 C14 C14 H14A C14 H14B C14 C15 -BOND C15 H15A C15 H15B C15 C16 C16 H16A -BOND C16 H16B - -IC C16 N1 C12 C13 0.0000 0.00 -60.00 0.00 0.0000 -IC N1 C12 C13 C14 0.0000 0.00 60.00 0.00 0.0000 -IC C12 C13 C14 C15 0.0000 0.00 -60.00 0.00 0.0000 -IC C13 C14 C15 C16 0.0000 0.00 60.00 0.00 0.0000 -IC C12 C16 *N1 C1 0.0000 0.00 -120.00 0.00 0.0000 -IC H1A N1 *C1 H1B 0.0000 0.00 120.00 0.00 0.0000 -IC H1A N1 *C1 H1C 0.0000 0.00 -120.00 0.00 0.0000 -IC H1A C1 N1 C16 0.0000 0.00 180.00 0.00 0.0000 -IC C16 C1 *N1 C12 0.0000 0.00 -120.00 0.00 0.0000 -IC C12 C1 *N1 HNA 0.0000 0.00 -120.00 0.00 0.0000 -IC C13 N1 *C12 H12A 0.0000 0.00 120.00 0.00 0.0000 -IC H12A N1 *C12 H12B 0.0000 0.00 120.00 0.00 0.0000 -IC C15 N1 *C16 H16A 0.0000 0.00 120.00 0.00 0.0000 -IC C15 N1 *C16 H16B 0.0000 0.00 -120.00 0.00 0.0000 -IC C14 C12 *C13 H13A 0.0000 0.00 120.00 0.00 0.0000 -IC H13A C12 *C13 H13B 0.0000 0.00 120.00 0.00 0.0000 -IC C15 C13 *C14 H14A 0.0000 0.00 -120.00 0.00 0.0000 -IC H14A C13 *C14 H14B 0.0000 0.00 -120.00 0.00 0.0000 -IC C14 C16 *C15 H15A 0.0000 0.00 120.00 0.00 0.0000 -IC C14 C16 *C15 H15B 0.0000 0.00 -120.00 0.00 0.0000 - -PATCH FIRST NONE LAST NONE - - -RESI PIP2 1.00 ! C6H14N N-methyl piperidinium - !methyl equitorial to ring -GROUP -ATOM C1 CG334 0.15 -ATOM H1A HGA3 0.09 -ATOM H1B HGA3 0.09 ! C15--C16 -ATOM H1C HGA3 0.09 ! / \ -ATOM N1 NG3P1 -0.40 ! C14 (+) N1--C1 -ATOM HNA HGP2 0.32 ! \ / -ATOM C12 CG324 0.15 ! C13--C12 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -ATOM C16 CG324 0.15 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C13 CG321 -0.18 -ATOM H13A HGA2 0.09 -ATOM H13B HGA2 0.09 -GROUP -ATOM C14 CG321 -0.18 -ATOM H14A HGA2 0.09 -ATOM H14B HGA2 0.09 -GROUP -ATOM C15 CG321 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -BOND C1 H1A C1 H1B C1 H1C C1 N1 -BOND N1 HNA -BOND N1 C16 N1 C12 C12 H12A C12 H12B -BOND C12 C13 C13 H13A C13 H13B -BOND C13 C14 C14 H14A C14 H14B C14 C15 -BOND C15 H15A C15 H15B C15 C16 C16 H16A -BOND C16 H16B - -IC C16 N1 C12 C13 0.0000 0.00 -60.00 0.00 0.0000 -IC N1 C12 C13 C14 0.0000 0.00 60.00 0.00 0.0000 -IC C12 C13 C14 C15 0.0000 0.00 -60.00 0.00 0.0000 -IC C13 C14 C15 C16 0.0000 0.00 60.00 0.00 0.0000 -IC C12 C16 *N1 C1 0.0000 0.00 120.00 0.00 0.0000 -IC H1A N1 *C1 H1B 0.0000 0.00 120.00 0.00 0.0000 -IC H1A N1 *C1 H1C 0.0000 0.00 -120.00 0.00 0.0000 -IC H1A C1 N1 C16 0.0000 0.00 180.00 0.00 0.0000 -IC C16 C1 *N1 C12 0.0000 0.00 -120.00 0.00 0.0000 -IC C12 C1 *N1 HNA 0.0000 0.00 120.00 0.00 0.0000 -IC C13 N1 *C12 H12A 0.0000 0.00 120.00 0.00 0.0000 -IC H12A N1 *C12 H12B 0.0000 0.00 120.00 0.00 0.0000 -IC C15 N1 *C16 H16A 0.0000 0.00 120.00 0.00 0.0000 -IC C15 N1 *C16 H16B 0.0000 0.00 -120.00 0.00 0.0000 -IC C14 C12 *C13 H13A 0.0000 0.00 120.00 0.00 0.0000 -IC H13A C12 *C13 H13B 0.0000 0.00 120.00 0.00 0.0000 -IC C15 C13 *C14 H14A 0.0000 0.00 -120.00 0.00 0.0000 -IC H14A C13 *C14 H14B 0.0000 0.00 -120.00 0.00 0.0000 -IC C14 C16 *C15 H15A 0.0000 0.00 120.00 0.00 0.0000 -IC C14 C16 *C15 H15B 0.0000 0.00 -120.00 0.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI PIP3 1.00 ! C6H14NO 3-hydroxy-N-methyl piperidinium -GROUP -ATOM C1 CG334 0.15 ! group charge should be 1.0 -ATOM H1A HGA3 0.09 -ATOM H1B HGA3 0.09 ! C15--C16 -ATOM H1C HGA3 0.09 ! / \ -ATOM N1 NG3P1 -0.40 ! ----C14 (+) N1--C1 -ATOM HNA HGP2 0.32 ! \ / -ATOM C12 CG324 0.15 ! C13--C12 -ATOM H12A HGA2 0.09 ! / -ATOM H12B HGA2 0.09 ! H-O3 -ATOM C16 CG324 0.15 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C13 CG311 0.14 -ATOM H13 HGA1 0.09 -ATOM O3 OG311 -0.65 -ATOM HO3 HGP1 0.42 -GROUP -ATOM C14 CG321 -0.18 -ATOM H14A HGA2 0.09 -ATOM H14B HGA2 0.09 -GROUP -ATOM C15 CG321 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -BOND C1 H1A C1 H1B C1 H1C C1 N1 -BOND N1 HNA -BOND N1 C16 N1 C12 C12 H12A C12 H12B -BOND C12 C13 C13 H13 C13 O3 O3 HO3 -BOND C13 C14 C14 H14A C14 H14B C14 C15 -BOND C15 H15A C15 H15B C15 C16 C16 H16A -BOND C16 H16B -IC C14 C15 C16 N1 .0000 .00 -60.00 .00 .0000 -IC C15 C16 N1 C12 .0000 .00 60.00 .00 .0000 -IC C16 N1 C12 C13 .0000 .00 -60.00 .00 .0000 -IC N1 C12 C13 C14 .0000 .00 60.00 .00 .0000 -IC C12 C16 *N1 C1 .0000 .00 120.00 .00 .0000 -IC C12 C16 *N1 HNA .0000 .00 -120.00 .00 .0000 -IC C16 N1 C1 H1A .0000 .00 120.00 .00 .0000 -IC H1A N1 *C1 H1B .0000 .00 120.00 .00 .0000 -IC H1A N1 *C1 H1C .0000 .00 -120.00 .00 .0000 -IC C13 N1 *C12 H12A .0000 .00 120.00 .00 .0000 -IC C13 N1 *C12 H12B .0000 .00 -120.00 .00 .0000 -IC C15 N1 *C16 H16A .0000 .00 120.00 .00 .0000 -IC C15 N1 *C16 H16B .0000 .00 -120.00 .00 .0000 -IC C12 C14 *C13 O3 .0000 .00 120.00 .00 .0000 -IC C12 C14 *C13 H13 .0000 .00 -120.00 .00 .0000 -IC C12 C13 O3 HO3 .0000 .00 60.00 .00 .0000 -IC C15 C13 *C14 H14A .0000 .00 120.00 .00 .0000 -IC C15 C13 *C14 H14B .0000 .00 -120.00 .00 .0000 -IC C14 C16 *C15 H15A .0000 .00 120.00 .00 .0000 -IC C14 C16 *C15 H15B .0000 .00 -120.00 .00 .0000 -PATCH FIRST NONE LAST NONE - - -!RESI DUM 0.00 ! DUMMY ATOM -!GROUP -!ATOM DUM DUM 0.00 -!PATCHING FIRST NONE LAST NONE - -!RESI HE 0.00 ! helium -!GROUP -!ATOM HE HE 0.00 -!PATCHING FIRST NONE LAST NONE - -!RESI NE 0.00 ! neon -!GROUP -!ATOM NE NE 0.00 -!PATCHING FIRST NONE LAST NONE - -!adm jr(?), july2006 -RESI ALF4 -1.00 ! AlF4 Aluminum tetraflouride, tetrahedral geometry -GROUP -ATOM AL1 ALG1 1.16 -ATOM F1 FGP1 -0.54 -ATOM F2 FGP1 -0.54 -ATOM F3 FGP1 -0.54 -ATOM F4 FGP1 -0.54 - -BOND AL1 F1 AL1 F2 AL1 F3 AL1 F4 - -IC F2 F1 *AL1 F3 0.0000 0.00 120.00 0.00 0.0000 -IC F2 F1 *AL1 F4 0.0000 0.00 -120.00 0.00 0.0000 - -RESI FLUB 0.00 ! C6H5F fluorobenzene, adm jr. -GROUP ! atom numbering based on difluorotoluene -ATOM C1 CG2R61 -0.10 -ATOM H1 HGR62 0.15 ! H5 H4 -ATOM C2 CG2R61 -0.115 ! \ ___ / -ATOM H2 HGR61 0.115 ! C5---C4 -ATOM C3 CG2R61 -0.115 ! / \ -ATOM H3 HGR61 0.115 ! F6--C6 C3--H3 -ATOM C4 CG2R61 -0.115 ! \\ // -ATOM H4 HGR61 0.115 ! C1---C2 -ATOM C5 CG2R61 -0.10 ! / \ -ATOM H5 HGR62 0.15 ! H1 H2 -ATOM C6 CG2R66 0.11 -ATOM F6 FGR1 -0.21 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 -BOND C6 C1 C6 F6 -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C1 *C6 F6 0.0000 0.00 180.00 0.00 0.0000 - -RESI BROB 0.000 ! C6H5Br bromobenzene -GROUP -ATOM C1 CG2R61 -0.06 -ATOM H1 HGR62 0.15 ! H5 H4 -ATOM C2 CG2R61 -0.115 ! \ ___ / -ATOM H2 HGR61 0.115 ! C5---C4 -ATOM C3 CG2R61 -0.115 ! / \ -ATOM H3 HGR61 0.115 ! BR--C6 C3--H3 -ATOM C4 CG2R61 -0.115 ! \\ // -ATOM H4 HGR61 0.115 ! C1---C2 -ATOM C5 CG2R61 -0.06 ! / \ -ATOM H5 HGR62 0.15 ! H1 H2 -ATOM C6 CG2R61 -0.08 -ATOM BR BRGR1 -0.10 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 -BOND C6 C1 C6 BR -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C1 *C6 BR 0.0000 0.00 180.00 0.00 0.0000 - -RESI CHLB 0.000 ! C6H5Cl compound # : chlorobenzene -GROUP -ATOM C1 CG2R61 -0.10 -ATOM H1 HGR62 0.15 ! H5 H4 -ATOM C2 CG2R61 -0.115 ! \ ___ / -ATOM H2 HGR61 0.115 ! C5---C4 -ATOM C3 CG2R61 -0.115 ! / \ -ATOM H3 HGR61 0.115 ! CL--C6 C3--H3 -ATOM C4 CG2R61 -0.115 ! \\ // -ATOM H4 HGR61 0.115 ! C1---C2 -ATOM C5 CG2R61 -0.10 ! / \ -ATOM H5 HGR62 0.15 ! H1 H2 -ATOM C6 CG2R61 0.03 -ATOM CL CLGR1 -0.13 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 -BOND C6 C1 C6 CL -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C1 *C6 CL 0.0000 0.00 180.00 0.00 0.0000 - -RESI IODB 0.000 ! C6H5I iodobenzene -GROUP -ATOM C1 CG2R61 -0.06 -ATOM H1 HGR62 0.14 ! H5 H4 -ATOM C2 CG2R61 -0.115 ! \ ___ / -ATOM H2 HGR61 0.115 ! C5---C4 -ATOM C3 CG2R61 -0.115 ! / \ -ATOM H3 HGR61 0.115 ! I--C6 C3--H3 -ATOM C4 CG2R61 -0.115 ! \\ // -ATOM H4 HGR61 0.115 ! C1---C2 -ATOM C5 CG2R61 -0.06 ! / \ -ATOM H5 HGR62 0.14 ! H1 H2 -ATOM C6 CG2R61 -0.08 -ATOM I6 IGR1 -0.08 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 -BOND C6 C1 C6 I6 -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C1 *C6 I6 0.0000 0.00 180.00 0.00 0.0000 - -RESI UREA 0.00 ! CH4N2O Urea, adm -GROUP -ATOM N1 NG2S2 -0.69 -ATOM H11 HGP1 0.34 -ATOM H12 HGP1 0.34 -ATOM C2 CG2O6 0.60 -ATOM O2 OG2D1 -0.58 -ATOM N3 NG2S2 -0.69 -ATOM H31 HGP1 0.34 -ATOM H32 HGP1 0.34 - -BOND C2 O2 C2 N1 C2 N3 -BOND N1 H11 N1 H12 -BOND N3 H31 N3 H32 -IMPR C2 N1 N3 O2 - -IC O2 C2 N1 H11 0.0000 0.00 0.00 0.00 0.0000 -IC H11 C2 *N1 H12 0.0000 0.00 180.00 0.00 0.0000 -IC H11 N1 C2 N3 0.0000 0.00 180.00 0.00 0.0000 -IC N3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C2 N3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC H31 C2 *N3 H32 0.0000 0.00 180.00 0.00 0.0000 - -RESI PY01 0.000 ! C5H6O 4H-Pyran, maybridge list, adm -GROUP -ATOM O1 OG3R60 -0.32 ! new atom type!! -ATOM C2 CG2D1O -0.04 ! new atom type!! -ATOM H21 HGA4 0.20 ! O1 -ATOM C3 CG2D1 -0.15 ! / \ -ATOM H31 HGA4 0.15 ! H21-C2 C6-H61 -ATOM C4 CG321 -0.18 ! || || -ATOM H41 HGA2 0.09 ! H31-C3 C5-H51 -ATOM H42 HGA2 0.09 ! \ / -ATOM C5 CG2D1 -0.15 ! C4 -ATOM H51 HGA4 0.15 ! / \ -ATOM C6 CG2D1O -0.04 ! H41 H42 -ATOM H61 HGA4 0.20 - -BOND O1 C2 C2 H21 C2 C3 C3 H31 -BOND C3 C4 C4 H41 C4 H42 C4 C5 C5 H51 -BOND C5 C6 C6 H61 C6 O1 - -IC C6 O1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 O1 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC C5 O1 *C6 H61 0.0000 0.00 180.00 0.00 0.0000 - -RESI PY02 0.000 ! C5H6O 2H-Pyran, maybridge list, adm -GROUP ! Note use of conjugated C types -ATOM O1 OG3R60 -0.37 -ATOM C2 CG321 0.00 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 ! H21 O1 -ATOM C3 CG2DC2 -0.15 ! \ / \ -ATOM H31 HGA4 0.15 ! H22-C2 C6-H61 -ATOM C4 CG2DC2 -0.15 ! | || -ATOM H41 HGA4 0.15 ! H31-C3 C5-H51 -ATOM C5 CG2DC1 -0.15 ! \\ / -ATOM H51 HGA4 0.15 ! C4 -ATOM C6 CG2D1O 0.00 ! | -ATOM H61 HGA4 0.19 ! H41 - -BOND O1 C2 C2 H21 C2 H22 C2 C3 C3 H31 -BOND C3 C4 C4 H41 C4 C5 C5 H51 -BOND C5 C6 C6 H61 C6 O1 - -!mp2/6-31g* ring -IC C6 O1 C2 C3 0.0000 0.00 51.00 0.00 0.0000 -IC O1 C2 C3 C4 0.0000 0.00 -42.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 8.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 18.00 0.00 0.0000 -IC C4 C5 C6 O1 0.0000 0.00 -8.00 0.00 0.0000 -IC C5 C6 O1 C2 0.0000 0.00 -27.00 0.00 0.0000 -IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 O1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC C5 O1 *C6 H61 0.0000 0.00 180.00 0.00 0.0000 - -RESI NITB 0.000 ! C6H5NO2 nitrobenzene -GROUP -ATOM C1 CG2R61 -0.18 -ATOM H1 HGR61 0.16 ! H5 H4 -ATOM C2 CG2R61 -0.115 ! \ ___ / -ATOM H2 HGR61 0.115 ! O6A C5---C4 -ATOM C3 CG2R61 -0.115 ! \ + / \ -ATOM H3 HGR61 0.115 ! - N6--C6 C3--H3 -ATOM C4 CG2R61 -0.115 ! / \\ // -ATOM H4 HGR61 0.115 ! O6B C1---C2 -ATOM C5 CG2R61 -0.18 ! / \ -ATOM H5 HGR61 0.16 ! H1 H2 -ATOM C6 CG2R61 0.32 -ATOM N6 NG2O1 0.40 -ATOM O6A OG2N1 -0.34 -ATOM O6B OG2N1 -0.34 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 -BOND C6 C1 C6 N6 N6 O6A N6 O6B -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C1 *C6 N6 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C6 N6 O6A 0.0000 0.00 180.00 0.00 0.0000 -IC O6A C6 *N6 O6B 0.0000 0.00 180.00 0.00 0.0000 - -RESI PYRL 0.000 ! C4H5N pyrrole -GROUP ! H2 H1 -ATOM C1 CG2R51 -0.04 ! \ ____ / -ATOM H1 HGR52 0.14 ! C2----C1 -ATOM C2 CG2R51 -0.25 ! | \ -ATOM H2 HGR51 0.15 ! | N5--H5 -ATOM C3 CG2R51 -0.25 ! |____ / -ATOM H3 HGR51 0.15 ! C3----C4 -ATOM C4 CG2R51 -0.04 ! / \ -ATOM H4 HGR52 0.14 ! H3 H4 -ATOM N5 NG2R51 -0.35 -ATOM H5 HGP1 0.35 -BOND C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 -BOND C3 C4 C4 H4 C4 N5 N5 H5 N5 C1 -IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC N5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000 - -RESI FURA 0.00 ! C4H4O furan -GROUP ! H2 H1 -ATOM C1 CG2R51 0.10 ! \ ____ / -ATOM H1 HGR52 0.14 ! C2----C1 -ATOM C2 CG2R51 -0.25 ! | \ -ATOM H2 HGR51 0.15 ! | O5 -ATOM C3 CG2R51 -0.25 ! |____ / -ATOM H3 HGR51 0.15 ! C3----C4 -ATOM C4 CG2R51 0.10 ! / \ -ATOM H4 HGR52 0.14 ! H3 H4 -ATOM O5 OG2R50 -0.28 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 H3 C3 C4 C4 H4 C4 O5 O5 C1 -IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC O5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC O5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 - -RESI THIP 0.000 ! C4H4S thiophene -GROUP -ATOM C1 CG2R51 -0.06 ! H2 H1 -ATOM H1 HGR52 0.18 ! \ ____ / -ATOM C2 CG2R51 -0.24 ! C2----C1 -ATOM H2 HGR51 0.17 ! | \ -ATOM C3 CG2R51 -0.24 ! | S5 -ATOM H3 HGR51 0.17 ! |____ / -ATOM C4 CG2R51 -0.06 ! C3----C4 -ATOM H4 HGR52 0.18 ! / \ -ATOM S5 SG2R50 -0.10 ! H3 H4 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 H3 C3 C4 C4 H4 C4 S5 S5 C1 -IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC S5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC S5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 - -RESI OXAZ 0.000 ! C3H3NO oxazole -GROUP ! H2 H1 -ATOM C1 CG2R51 0.11 ! \ ____ / -ATOM H1 HGR52 0.12 ! C2----C1 -ATOM C2 CG2R51 0.15 ! | \ -ATOM H2 HGR52 0.11 ! | O5 -ATOM N3 NG2R50 -0.61 ! |____ / -ATOM C4 CG2R53 0.22 ! N3----C4 -ATOM H4 HGR52 0.19 ! \ -ATOM O5 OG2R50 -0.29 ! H4 -BOND C1 H1 C1 C2 C2 H2 C2 N3 -BOND N3 C4 C4 H4 C4 O5 O5 C1 -IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC O5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 -IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC O5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 - -RESI ISOX 0.000 ! C3H3NO isoxazole -GROUP ! H2 H1 -ATOM C1 CG2R51 0.28 ! \ ____ / -ATOM H1 HGR52 0.13 ! C2----C1 -ATOM C2 CG2R51 -0.43 ! | \ -ATOM H2 HGR51 0.18 ! | O5 -ATOM C3 CG2R52 0.35 ! |____ / -ATOM H3 HGR52 0.11 ! C3----N4 -ATOM N4 NG2R50 -0.45 ! / -ATOM O5 OG2R50 -0.17 ! H3 - -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 N4 C3 H3 N4 O5 O5 C1 -IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC O5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 - -RESI THAZ 0.000 ! C3H3NS thiazole -GROUP ! H2 H1 -ATOM C1 CG2R51 -0.30 ! \ ____ / -ATOM H1 HGR52 0.21 ! C2----C1 -ATOM C2 CG2R51 0.20 ! | \ -ATOM H2 HGR52 0.13 ! | S5 -ATOM N3 NG2R50 -0.61 ! |____ / -ATOM C4 CG2R53 0.22 ! N3----C4 -ATOM H4 HGR52 0.14 ! \ -ATOM S5 SG2R50 0.01 ! H4 -BOND C1 H1 C1 C2 C2 H2 C2 N3 -BOND N3 C4 C4 H4 C4 S5 S5 C1 -IC C1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC S5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 -IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC S5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 - -RESI ISOT 0.000 ! C3H3NS isothiazole -GROUP ! H2 H1 -ATOM C1 CG2R51 -0.04 ! \ ____ / -ATOM H1 HGR52 0.16 ! C2----C1 -ATOM C2 CG2R51 -0.20 ! | \ -ATOM H2 HGR51 0.13 ! | S5 -ATOM C3 CG2R52 0.23 ! |____ / -ATOM H3 HGR52 0.11 ! C3----N4 -ATOM N4 NG2R50 -0.53 ! / -ATOM S5 SG2R50 0.14 ! H3 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 N4 C3 H3 N4 S5 S5 C1 -IC S5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 S5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 - -RESI PYRZ 0.000 ! C3H4N2 pyrazole -GROUP -ATOM C1 CG2R51 -0.03 ! H2 H1 -ATOM H1 HGR52 0.15 ! \ ____ / -ATOM C2 CG2R51 -0.24 ! C2----C1 -ATOM H2 HGR51 0.14 ! | \ -ATOM C3 CG2R52 0.14 ! | N5--H5 -ATOM H3 HGR52 0.13 ! |____ / -ATOM N4 NG2R50 -0.57 ! C3----N4 -ATOM N5 NG2R51 -0.05 ! / -ATOM H5 HGP1 0.33 ! H3 -BOND C1 H1 C1 C2 C2 H2 C2 C3 -BOND C3 H3 C3 N4 N4 N5 N5 H5 N5 C1 -IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC N5 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000 - -RESI OXAD 0.000 ! C2H2N2O oxadiazole123 -GROUP ! H2 H1 -ATOM C1 CG2R51 0.17 ! \ ____ / -ATOM H1 HGR52 0.14 ! C2----C1 -ATOM C2 CG2R51 0.19 ! | \ -ATOM H2 HGR52 0.10 ! | O5 -ATOM N3 NG2R50 -0.32 ! |____ / -ATOM N4 NG2R50 -0.10 ! N3----N4 -ATOM O5 OG2R50 -0.18 -BOND C1 H1 C1 C2 C2 H2 C2 N3 -BOND N3 N4 N4 O5 O5 C1 -IC C1 C2 N3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N3 N4 O5 0.0000 0.00 0.00 0.00 0.0000 -IC N3 N4 O5 C1 0.0000 0.00 0.00 0.00 0.0000 -IC O5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 -IC C2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 - -RESI TRZ3 0.000 ! C2H3N3 triazole123 -GROUP ! H2 H1 -ATOM C1 CG2R51 -0.35 ! \ ____ / -ATOM H1 HGR52 0.20 ! C2----C1 -ATOM C2 CG2R51 0.25 ! | \ -ATOM H2 HGR52 0.11 ! | N5--H5 -ATOM N3 NG2R50 -0.41 ! |____ / -ATOM N4 NG2R50 -0.37 ! N3----N4 -ATOM N5 NG2R51 0.28 -ATOM H5 HGP1 0.29 -BOND C1 H1 C1 C2 C2 H2 C2 N3 -BOND N3 N4 N4 N5 N5 H5 N5 C1 -IC C2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N5 C1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 -IC N3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 N3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000 - -RESI PYRD 0.000 ! C4H4N2 pyridazine -GROUP -ATOM N1 NG2R62 -0.44 -ATOM N2 NG2R62 -0.44 ! H5 H6 -ATOM C3 CG2R61 0.31 ! \ / -ATOM H3 HGR62 0.11 ! C5----C6 -ATOM C4 CG2R61 -0.16 ! / \ -ATOM H4 HGR61 0.18 ! H4--C4 N1 -ATOM C5 CG2R61 -0.16 ! \\ // -ATOM H5 HGR61 0.18 ! C3----N2 -ATOM C6 CG2R61 0.31 ! / -ATOM H6 HGR62 0.11 ! H3 - -BOND N1 N2 N2 C3 C3 C4 C4 C5 C5 C6 C6 N1 -BOND C3 H3 C4 H4 C5 H5 C6 H6 - -IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC N2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C6 N1 N2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 - - -RESI PYZN 0.000 ! C4H4N2 pyrazine -GROUP -ATOM N1 NG2R60 -0.56 ! H5 H6 -ATOM C2 CG2R61 0.18 ! \ ____ / -ATOM H2 HGR62 0.10 ! C5----C6 -ATOM C3 CG2R61 0.18 ! / \ -ATOM H3 HGR62 0.10 ! N4 N1 -ATOM N4 NG2R60 -0.56 ! \\ // -ATOM C5 CG2R61 0.18 ! C3----C2 -ATOM H5 HGR62 0.10 ! / \ -ATOM C6 CG2R61 0.18 ! H3 H2 -ATOM H6 HGR62 0.10 -BOND C6 H6 C6 C5 C5 H5 C5 N4 N4 C3 -BOND C3 H3 C3 C2 C2 H2 C2 N1 N1 C6 -IC N1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 N4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N1 C6 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C6 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 - - -RESI PYRM 0.00 ! C4H4N2 pyrimidine -GROUP -ATOM N1 NG2R62 -0.73 ! H5 H6 -ATOM C2 CG2R64 0.50 ! \ ___ / -ATOM H2 HGR62 0.14 ! C5---C6 -ATOM N3 NG2R62 -0.73 ! / \ -ATOM C4 CG2R61 0.29 ! H4--C4 N1 -ATOM H4 HGR62 0.12 ! \\ // -ATOM C5 CG2R61 -0.115 ! N3---C2 -ATOM H5 HGR61 0.115 ! \ -ATOM C6 CG2R61 0.29 ! H2 -ATOM H6 HGR62 0.12 - -BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 -BOND C2 H2 C4 H4 C5 H5 C6 H6 - -IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC N3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 -IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 - -RESI TRIA 0.00 ! C3H3N3 1,3,5-triazine -GROUP -ATOM N1 NG2R62 -0.88 ! H6 -ATOM C2 CG2R64 0.78 ! ___ / -ATOM H2 HGR62 0.10 ! N5---C6 -ATOM N3 NG2R62 -0.88 ! / \ -ATOM C4 CG2R64 0.78 ! H4--C4 N1 -ATOM H4 HGR62 0.10 ! \\ // -ATOM N5 NG2R62 -0.88 ! N3---C2 -ATOM C6 CG2R64 0.78 ! \ -ATOM H6 HGR62 0.10 ! H2 - -BOND C6 H6 C6 N5 N5 C4 C4 H4 C4 N3 -BOND N3 C2 C2 H2 C2 N1 N1 C6 - -IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N3 C4 N5 0.0000 0.00 0.00 0.00 0.0000 -IC N3 C4 N5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 -IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N5 N3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC N5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 - -RESI TRIB 0.00 ! C3H3N3 1,2,4-triazine -GROUP -ATOM N1 NG2R62 -0.41 ! H5 H6 -ATOM N2 NG2R62 -0.53 ! \ ___ / -ATOM C3 CG2R64 0.72 ! C5---C6 -ATOM H3 HGR62 0.09 ! / \ -ATOM N4 NG2R62 -0.75 ! N4 N1 -ATOM C5 CG2R61 0.36 ! \\ // -ATOM H5 HGR62 0.09 ! C3---N2 -ATOM C6 CG2R61 0.36 ! / -ATOM H6 HGR62 0.07 ! H3 - - -BOND N1 N2 N2 C3 C3 N4 N4 C5 C5 C6 C6 N1 -BOND C3 H3 C5 H5 C6 H6 - -IC C6 N1 N2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC N2 C3 N4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC N4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 - -RESI THP 0.00 ! C5H10O tetrahydropyran sng -GROUP -ATOM O1 OG3C61 -0.40 -ATOM C2 CG321 0.02 ! O1 -ATOM H21 HGA2 0.09 ! / \ -ATOM H22 HGA2 0.09 ! C6 C2 -ATOM C6 CG321 0.02 ! | | -ATOM H61 HGA2 0.09 ! C5 C3 -ATOM H62 HGA2 0.09 ! \ / -GROUP ! C4 -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -ATOM C5 CG321 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -IC C6 O1 C2 C3 0.0000 0.00 -60.00 0.00 0.0000 -IC O1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000 -IC C2 O1 C6 C5 0.0000 0.00 60.00 0.00 0.0000 -IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 - -BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 O1 -BOND C2 H21 C2 H22 -BOND C3 H31 C3 H32 -BOND C4 H41 C4 H42 -BOND C5 H51 C5 H52 -BOND C6 H61 C6 H62 - -PATC FIRS NONE LAST NONE - -RESI DIOX 0.00 ! C4H8O2 dioxane14 -GROUP -ATOM O1 OG3C61 -0.40 -ATOM C2 CG321 0.02 -ATOM H21 HGA2 0.09 ! H52 H61 H62 -ATOM H22 HGA2 0.09 ! \ \ / -ATOM C3 CG321 0.02 ! H51--C5---C6 -ATOM H31 HGA2 0.09 ! / \ -ATOM H32 HGA2 0.09 ! O4 O1 -ATOM O4 OG3C61 -0.40 ! \ / -ATOM C5 CG321 0.02 ! H31--C3---C2 -ATOM H51 HGA2 0.09 ! / / \ -ATOM H52 HGA2 0.09 ! H32 H21 H22 -ATOM C6 CG321 0.02 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 - -BOND O1 C2 C2 C3 C3 O4 O4 C5 C5 C6 C6 O1 -BOND C2 H21 C2 H22 C3 H31 C3 H32 -BOND C6 H61 C6 H62 C5 H51 C5 H52 - -IC O1 C2 C3 O4 0.0000 0.00 60.00 0.00 0.0000 -IC C2 C3 O4 C5 0.0000 0.00 -60.00 0.00 0.0000 -IC C3 O4 C5 C6 0.0000 0.00 60.00 0.00 0.0000 -IC O4 C5 C6 O1 0.0000 0.00 -60.00 0.00 0.0000 -IC O1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 O4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 O4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC O4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC O4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 - -RESI DIXB 0.00 ! C4H8O2 1,3-dioxane -GROUP -ATOM O1 OG3C61 -0.40 -ATOM C2 CG321 0.22 -ATOM H21 HGA2 0.09 ! H52 H61 H62 -ATOM H22 HGA2 0.09 ! \ \ / -ATOM O3 OG3C61 -0.40 ! H51--C5---C6 -ATOM C4 CG321 0.02 ! / \ -ATOM H41 HGA2 0.09 ! H42-C4 O1 -ATOM H42 HGA2 0.09 ! / \ / -ATOM C5 CG321 -0.18 ! H41 O3---C2 -ATOM H51 HGA2 0.09 ! / \ -ATOM H52 HGA2 0.09 ! H21 H22 -ATOM C6 CG321 0.02 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 - -BOND O1 C2 C2 O3 O3 C4 C4 C5 C5 C6 C6 O1 -BOND C2 H21 C2 H22 C4 H41 C4 H42 -BOND C6 H61 C6 H62 C5 H51 C5 H52 - -IC C6 O1 C2 O3 0.0000 0.00 -60.00 0.00 0.0000 -IC O1 C2 O3 C4 0.0000 0.00 60.00 0.00 0.0000 -IC C2 O3 C4 C5 0.0000 0.00 60.00 0.00 0.0000 -IC O3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 O3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 O3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C6 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 - -RESI PIP 1.00 ! C5H12N piperidine -GROUP -ATOM N1 NG3P2 -0.40 -ATOM H11 HGP2 0.32 -ATOM H12 HGP2 0.32 ! C5---C6 H11 -ATOM C2 CG324 0.20 ! / \ / -ATOM H21 HGA2 0.09 ! C4 (+) N1 -ATOM H22 HGA2 0.09 ! \ / \ -ATOM C6 CG324 0.20 ! C3---C2 H12 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 -GROUP -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG321 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 N1 -BOND N1 H11 N1 H12 -BOND C2 H21 C2 H22 -BOND C3 H31 C3 H32 -BOND C4 H41 C4 H42 -BOND C5 H51 C5 H52 -BOND C6 H61 C6 H62 - -IC C6 N1 C2 C3 0.0000 0.00 -60.00 0.00 0.0000 -IC N1 C2 C3 C4 0.0000 0.00 60.00 0.00 0.0000 -IC C2 N1 C6 C5 0.0000 0.00 60.00 0.00 0.0000 -IC C2 C6 *N1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C6 *N1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 N1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 N1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 N1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 - -RESI THPS 0.00 ! C5H10S tetrahydro-thiopyran (thiane) -GROUP -ATOM S1 SG311 -0.24 ! from ethylmethylsulfide (-0.09) -ATOM C2 CG321 -0.06 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG321 -0.18 ! H52 H61 H62 -ATOM H31 HGA2 0.09 ! \ \ / -ATOM H32 HGA2 0.09 ! H51--C5---C6 -ATOM C4 CG321 -0.18 ! H41 / \ -ATOM H41 HGA2 0.09 ! \ / \ -ATOM H42 HGA2 0.09 ! C4 S1 -ATOM C5 CG321 -0.18 ! / \ / -ATOM H51 HGA2 0.09 ! H42 \ / -ATOM H52 HGA2 0.09 ! H31--C3---C2 -ATOM C6 CG321 -0.06 ! / / \ -ATOM H61 HGA2 0.09 ! H32 H21 H22 -ATOM H62 HGA2 0.09 - -BOND S1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 S1 -BOND C2 H21 C2 H22 C3 H31 C3 H32 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND C6 H61 C6 H62 - -IC S1 C2 C3 C4 0.0000 0.00 -60.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 60.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 -60.00 0.00 0.0000 -IC C6 S1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 -IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C6 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 - -RESI DITH 0.00 ! C4H8S2 1,4-dithiane -GROUP -ATOM S1 SG311 -0.22 ! from ethylmethylsulfide (-0.09) -ATOM C2 CG321 -0.07 -ATOM H21 HGA2 0.09 ! H52 H61 H62 -ATOM H22 HGA2 0.09 ! \ \ / -ATOM C3 CG321 -0.07 ! H51--C5---C6 -ATOM H31 HGA2 0.09 ! / \ -ATOM H32 HGA2 0.09 ! / \ -ATOM S4 SG311 -0.22 ! S4 S1 -ATOM C5 CG321 -0.07 ! \ / -ATOM H51 HGA2 0.09 ! \ / -ATOM H52 HGA2 0.09 ! H31--C3---C2 -ATOM C6 CG321 -0.07 ! / / \ -ATOM H61 HGA2 0.09 ! H32 H21 H22 -ATOM H62 HGA2 0.09 - -BOND S1 C2 C2 C3 C3 S4 S4 C5 C5 C6 C6 S1 -BOND C2 H21 C2 H22 C3 H31 C3 H32 -BOND C5 H51 C5 H52 -BOND C6 H61 C6 H62 - -IC S1 C2 C3 S4 0.0000 0.00 -60.00 0.00 0.0000 -IC C2 C3 S4 C5 0.0000 0.00 60.00 0.00 0.0000 -IC C3 S4 C5 C6 0.0000 0.00 -60.00 0.00 0.0000 -IC C6 S1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 -IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC S4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC S4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 S4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C6 S4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 - -RESI TRIT 0.00 ! C3H6S3 trithiane135 -GROUP -ATOM S1 SG311 -0.18 -ATOM C2 CG321 0.00 ! H61 H62 -ATOM H21 HGA2 0.09 ! \ / -ATOM H22 HGA2 0.09 ! H41 S5---C6 -ATOM S3 SG311 -0.18 ! \ / \ -ATOM C4 CG321 0.00 ! C4 S1 -ATOM H41 HGA2 0.09 ! / \ / -ATOM H42 HGA2 0.09 ! H42 S3---C2 -ATOM S5 SG311 -0.18 ! / \ -ATOM C6 CG321 0.00 ! H21 H22 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 - -BOND S1 C2 C2 S3 S3 C4 C4 S5 S5 C6 C6 S1 -BOND C2 H21 C2 H22 C4 H41 C4 H42 -BOND C6 H61 C6 H62 - -IC S1 C2 S3 C4 0.0000 0.00 60.00 0.00 0.0000 -IC C2 S3 C4 S5 0.0000 0.00 -60.00 0.00 0.0000 -IC S3 C4 S5 C6 0.0000 0.00 60.00 0.00 0.0000 -IC C6 S1 C2 S3 0.0000 0.00 -60.00 0.00 0.0000 -IC S3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC S3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC S5 S3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC S5 S3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC S5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC S5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 - -RESI MORP 1.00 ! C4H10NO morpholine -ATOM O1 OG3C61 -0.28 -ATOM C2 CG321 -0.04 -ATOM H21 HGA2 0.09 ! H52 H61 H62 -ATOM H22 HGA2 0.09 ! \ \ / -ATOM C3 CG324 0.20 ! H51--C5---C6 -ATOM H31 HGA2 0.09 !H41 / \ -ATOM H32 HGA2 0.09 ! \ / \ -ATOM N4 NG3P2 -0.46 ! N4 (+) O1 -ATOM H41 HGP2 0.35 ! / \ / -ATOM H42 HGP2 0.35 !H42 \ / -ATOM C5 CG324 0.20 ! H31--C3---C2 -ATOM H51 HGA2 0.09 ! / / \ -ATOM H52 HGA2 0.09 ! H32 H21 H22 -ATOM C6 CG321 -0.04 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 - -BOND O1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 O1 -BOND C2 H21 C2 H22 C3 H31 C3 H32 -BOND N4 H41 N4 H42 -BOND C5 H51 C5 H52 C6 H61 C6 H62 - -IC O1 C2 C3 N4 0.0000 0.00 60.00 0.00 0.0000 -IC C2 C3 N4 C5 0.0000 0.00 -30.00 0.00 0.0000 -IC C3 N4 C5 C6 0.0000 0.00 -30.00 0.00 0.0000 -IC C6 O1 C2 C3 0.0000 0.00 -30.00 0.00 0.0000 -IC C3 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC N4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC N4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *N4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *N4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 N4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C6 N4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 O1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 O1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 - -RESI TMOR 1.00 ! C4H10NS thiomorpholine -ATOM S1 SG311 -0.12 -ATOM C2 CG321 -0.12 -ATOM H21 HGA2 0.09 ! H52 H61 H62 -ATOM H22 HGA2 0.09 ! \ \ / -ATOM C3 CG324 0.20 ! H51--C5---C6 -ATOM H31 HGA2 0.09 !H41 / \ -ATOM H32 HGA2 0.09 ! \ / \ -ATOM N4 NG3P2 -0.40 ! N4 (+) S1 -ATOM H41 HGP2 0.32 ! / \ / -ATOM H42 HGP2 0.32 !H42 \ / -ATOM C5 CG324 0.20 ! H31--C3---C2 -ATOM H51 HGA2 0.09 ! / / \ -ATOM H52 HGA2 0.09 ! H32 H21 H22 -ATOM C6 CG321 -0.12 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 - -BOND S1 C2 C2 C3 C3 N4 N4 C5 C5 C6 C6 S1 -BOND C2 H21 C2 H22 C3 H31 C3 H32 -BOND N4 H41 N4 H42 -BOND C5 H51 C5 H52 C6 H61 C6 H62 - -IC S1 C2 C3 N4 0.0000 0.00 60.00 0.00 0.0000 -IC C2 C3 N4 C5 0.0000 0.00 -60.00 0.00 0.0000 -IC C3 N4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C6 S1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 S1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 S1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC N4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC N4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *N4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *N4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 N4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C6 N4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 S1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 S1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 - -RESI MGU1 0.00 ! C2H7N3 deprotonated methyl-guanidinium -GROUP ! Ne deprotonated -ATOM C CG2N1 0.66 ! H11 H12 -ATOM N1 NG321 -0.60 ! \ / -ATOM H11 HGPAM2 0.29 ! N1 -ATOM H12 HGPAM2 0.29 ! | -ATOM N2 NG321 -0.60 ! C H41 -ATOM H21 HGPAM2 0.29 ! / \\ / -ATOM H22 HGPAM2 0.29 ! H21-N2 N3--C4-H42 -ATOM N3 NG2D1 -0.86 ! | \ -ATOM C4 CG331 -0.03 ! H22 H43 !extra charge on C4 to neutralize -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 -BOND C N1 C N2 C N3 N3 C4 -BOND N1 H11 N1 H12 N2 H21 N2 H22 -BOND C4 H41 C4 H42 C4 H43 -IMPR C N1 N2 N3 - -IC N3 C N1 H11 0.0000 0.00 150.00 0.00 0.0000 -IC H11 C *N1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 N3 *C N2 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C N2 H21 0.0000 0.00 150.00 0.00 0.0000 -IC H21 C *N2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C N3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C N3 C4 H41 0.0000 0.00 -170.00 0.00 0.0000 -IC H41 N3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 N3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI MGU2 0.00 ! C2H7N3 deprotonated methyl-guanidinium -GROUP ! NH1-H12 (outer) deprotonated -ATOM C CG2N1 0.59 -ATOM N1 NG2D1 -0.91 ! H11 -ATOM H11 HGP1 0.37 ! \ -ATOM N2 NG321 -0.60 ! N1 -ATOM H21 HGPAM2 0.33 ! || -ATOM H22 HGPAM2 0.33 ! C H41 -ATOM N3 NG311 -0.54 ! / \ / -ATOM H31 HGPAM1 0.36 ! H21-N2 N3--C4-H42 -ATOM C4 CG331 -0.20 ! | | \ !carbon charge to neutralize -ATOM H41 HGA3 0.09 ! H22 H31 H43 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 -BOND C N1 C N2 C N3 N3 C4 -BOND N1 H11 N2 H21 N2 H22 N3 H31 -BOND C4 H41 C4 H42 C4 H43 -IMPR C N1 N3 N2 - -IC N3 C N1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC N1 N3 *C N2 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C N2 H21 0.0000 0.00 150.00 0.00 0.0000 -IC H21 C *N2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C N3 C4 0.0000 0.00 -120.00 0.00 0.0000 -IC C C4 *N3 H31 0.0000 0.00 -120.00 0.00 0.0000 -IC C N3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC H41 N3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 N3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -!end adm jr(?), jul2006 - -!start adm jr(?), dec2006 -RESI HDZ1 0.00 ! C4H8N2O Hydrazone model compound -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 ! C1 H3 -ATOM H12 HGA3 0.09 ! \ | -ATOM H13 HGA3 0.09 ! C2--N3 H5 -GROUP ! // \ / -ATOM C2 CG2O1 0.58 ! O2 N4=C5 -ATOM O2 OG2D1 -0.49 ! \ -ATOM N3 NG2S1 -0.34 ! C6 -ATOM H3 HGP1 0.31 -ATOM N4 NG2D1 -0.31 -ATOM C5 CG2D1 -0.24 -ATOM H5 HGA4 0.24 -ATOM C6 CG331 -0.02 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 C2 N3 N3 H3 -BOND N3 N4 C5 H5 C5 C6 C6 H61 C6 H62 C6 H63 -BOND N4 C5 -IMPR C2 C1 N3 O2 -IMPR C5 C6 N4 H5 - -IC C1 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H11 C1 C2 N3 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC N3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 -IC H61 C5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 -IC H61 C5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 - - -RESI HDZ2 0.00 ! C16H13N3O2 Hydrazone containing drug-like molecule -GROUP -ATOM HG HGR51 0.14 ! HE3 -ATOM CG CG2R51 -0.17 ! | -ATOM CD2 CG2RC0 0.11 ! HG CE3 -ATOM CD1 CG2R51 -0.15 ! \ / \\ -ATOM HD1 HGR52 0.22 ! CG-----CD2 CZ3-HZ3 -ATOM NE1 NG2R51 -0.51 ! || || | -ATOM HE1 HGP1 0.37 ! CD1 CE2 CH2-HH2 -ATOM CE2 CG2RC0 0.24 ! / \ / \ // -ATOM CE3 CG2R61 -0.25 ! HD1 NE1 CZ2 -ATOM HE3 HGR61 0.17 ! | / -ATOM CZ2 CG2R61 -0.11 ! HE1 / -ATOM CZ3 CG2R61 -0.20 ! / -ATOM HZ3 HGR61 0.14 ! / -ATOM CH2 CG2R61 -0.14 ! / -ATOM HH2 HGR61 0.14 ! ___________/ -GROUP ! \ -ATOM C2 CG2O1 0.58 ! \ H3 -ATOM O2 OG2D1 -0.49 ! \ | -ATOM N3 NG2S1 -0.34 ! C2--N3 H5 -ATOM H3 HGP1 0.31 ! // \ / -ATOM N4 NG2D1 -0.31 ! O2 N4=C5 -ATOM C5 CG2DC1 -0.24 ! \ -ATOM H5 HGA4 0.24 ! ________________\ -! | -!Phenol moiety: P added to atom names to avoid conflicts with indole -! | -ATOM CPG CG2R61 0.25 ! | HPD1 HPE1 -GROUP ! | | | -ATOM CPD1 CG2R61 -0.115 ! | CPD1--CPE1 -ATOM HPD1 HGR61 0.115 ! | // \\ -GROUP ! |--CPG CPZ--OPH -ATOM CPD2 CG2R61 -0.115 ! \ / \ -ATOM HPD2 HGR61 0.115 ! CPD2==CPE2 HPH -GROUP ! | | -ATOM CPE1 CG2R61 -0.115 ! HPD2 HPE2 -ATOM HPE1 HGR61 0.115 -GROUP -ATOM CPE2 CG2R61 -0.115 -ATOM HPE2 HGR61 0.115 -GROUP -ATOM CPZ CG2R61 0.11 -ATOM OPH OG311 -0.53 -ATOM HPH HGP1 0.42 - -!indole section -BOND CG HG CD2 CG NE1 CD1 CZ2 CE2 -BOND CZ3 CH2 CD2 CE3 NE1 CE2 -BOND CD1 HD1 NE1 HE1 CE3 HE3 -BOND CZ3 HZ3 CH2 HH2 -BOND CD1 CG CE2 CD2 CH2 CZ2 CZ3 CE3 -BOND CZ2 C2 -BOND C2 O2 C2 N3 N3 H3 N3 N4 C5 H5 -BOND N4 C5 C5 CPG -BOND CPD2 CPG CPE1 CPD1 CPZ CPE2 -BOND CPD1 HPD1 CPD2 HPD2 CPE1 HPE1 -BOND CPE2 HPE2 CPZ OPH OPH HPH -BOND CPD1 CPG CPE2 CPD2 CPZ CPE1 -IMPR C2 CZ2 N3 O2 -IMPR C5 CPG N4 H5 - -IC CG CD1 NE1 CE2 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0 -IC CD2 HG *CG CD1 0.0000 0.00 180.00 0.00 0.0000 -IC HG CG CD1 NE1 0.0000 0.00 180.00 0.00 0.0000 -IC NE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CD1 *NE1 HE1 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CG *CD2 CE3 0.0000 0.00 180.00 0.00 0.0000 -IC CG CD2 CE3 CZ3 0.0000 0.00 180.00 0.00 0.0000 -IC CZ3 CD2 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000 -IC CD2 NE1 *CE2 CZ2 0.0000 0.00 180.00 0.00 0.0000 -IC CD2 CE3 CZ3 CH2 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0 -IC CH2 CE3 *CZ3 HZ3 0.0000 0.00 180.00 0.00 0.0000 -IC CZ2 CZ3 *CH2 HH2 0.0000 0.00 180.00 0.00 0.0000 -IC CH2 CE2 *CZ2 C2 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CZ2 C2 N3 0.0000 0.00 180.00 0.00 0.0000 -IC N3 CZ2 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC CZ2 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC N3 N4 C5 CPG 0.0000 0.00 180.00 0.00 0.0000 -IC CPG N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C5 CPG CPD1 0.0000 0.00 180.00 0.00 0.0000 -IC CPD1 C5 *CPG CPD2 0.0000 0.00 180.00 0.00 0.0000 -IC C5 CPG CPD1 CPE1 0.0000 0.00 180.00 0.00 0.0000 -IC CPE1 CPG *CPD1 HPD1 0.0000 0.00 180.00 0.00 0.0000 -IC C5 CPG CPD2 CPE2 0.0000 0.00 180.00 0.00 0.0000 -IC CPE2 CPG *CPD2 HPD2 0.0000 0.00 180.00 0.00 0.0000 -IC CPG CPD1 CPE1 CPZ 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0 -IC CPZ CPD1 *CPE1 HPE1 0.0000 0.00 180.00 0.00 0.0000 -IC CPZ CPD2 *CPE2 HPE2 0.0000 0.00 180.00 0.00 0.0000 -IC CPE2 CPE1 *CPZ OPH 0.0000 0.00 180.00 0.00 0.0000 -IC CPE1 CPZ OPH HPH 0.0000 0.00 180.00 0.00 0.0000 -!end adm jr(?), dec2006 - -!Continuation of Maybridge list, kevo, dec2006 -RESI INDZ 0.00 ! C8H7N indolizine, kevo -GROUP -ATOM C1 CG2R51 -0.28 ! H5 -ATOM H1 HGR51 0.23 ! | -ATOM C2 CG2R51 -0.23 ! H3 C5 -ATOM H2 HGR51 0.19 ! \ / \\ -ATOM C3 CG2R51 0.07 ! C3----N4 C6-H6 -ATOM H3 HGR52 0.14 ! || | | -ATOM N4 NG2RC0 -0.28 ! C2 C9 C7-H7 -ATOM C5 CG2R61 -0.10 ! / \ // \ // -ATOM H5 HGR62 0.24 ! H2 C1 C8 -ATOM C6 CG2R61 -0.14 ! | | -ATOM H6 HGR61 0.17 ! H1 H8 -ATOM C7 CG2R61 -0.15 -ATOM H7 HGR61 0.18 -ATOM C8 CG2R61 -0.22 -ATOM H8 HGR61 0.24 -ATOM C9 CG2RC0 -0.06 - -BOND C1 C2 C2 C3 C3 N4 N4 C9 C9 C1 -BOND N4 C5 C5 C6 C6 C7 C7 C8 C8 C9 -BOND C1 H1 C2 H2 C3 H3 -BOND C5 H5 C6 H6 C7 H7 C8 H8 - -IC C9 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC C3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C9 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C3 *N4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C6 N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI ISOI 0.00 ! C8H7N isoindole, kevo -GROUP -ATOM HG HGR52 0.15 ! HE3 -ATOM CG CG2R51 -0.16 ! | -ATOM CD2 CG2RC0 0.17 ! HG CE3 -ATOM ND1 NG2R51 -0.29 ! \ _____ / \\ -ATOM HD1 HGP1 0.35 ! CG-----CD2 CZ3-HZ3 -ATOM CE1 CG2R51 -0.16 ! | | | -ATOM HE1 HGR52 0.15 ! ND1 CE2 CH2-HH2 -ATOM CE2 CG2RC0 0.17 ! / \ // \ // -ATOM CE3 CG2R61 -0.36 ! HD1 CE1 CZ2 -ATOM HE3 HGR61 0.23 ! | | -ATOM CZ2 CG2R61 -0.36 ! HE1 HZ2 -ATOM HZ2 HGR61 0.23 -ATOM CZ3 CG2R61 -0.30 -ATOM HZ3 HGR61 0.24 -ATOM CH2 CG2R61 -0.30 -ATOM HH2 HGR61 0.24 - -BOND CD2 CE2 -BOND CE1 ND1 ND1 CG -BOND CD2 CE3 CZ3 CH2 CZ2 CE2 -BOND CE1 HE1 ND1 HD1 CG HG -BOND CE3 HE3 CZ3 HZ3 CH2 HH2 CZ2 HZ2 -DOUBLE CE2 CE1 CG CD2 CE3 CZ3 CH2 CZ2 -DONOR HD1 ND1 - -IC CG ND1 CE1 CE2 0.0000 0.00 0.00 0.00 0.0000 -IC ND1 CG CD2 CE2 0.0000 0.00 0.00 0.00 0.0000 -IC CD2 CG ND1 CE1 0.0000 0.00 0.00 0.00 0.0000 -IC CE2 CG *CD2 CE3 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CD2 CE3 CZ3 0.0000 0.00 0.00 0.00 0.0000 -IC CD2 CE3 CZ3 CH2 0.0000 0.00 0.00 0.00 0.0000 -IC CE3 CZ3 CH2 CZ2 0.0000 0.00 0.00 0.00 0.0000 -IC CZ3 CD2 *CE3 HE3 0.0000 0.00 180.00 0.00 0.0000 -IC CH2 CE3 *CZ3 HZ3 0.0000 0.00 180.00 0.00 0.0000 -IC CZ2 CZ3 *CH2 HH2 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CH2 *CZ2 HZ2 0.0000 0.00 180.00 0.00 0.0000 -IC ND1 CE2 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 -IC CG CE1 *ND1 HD1 0.0000 0.00 180.00 0.00 0.0000 -IC ND1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI INDA 0.00 ! C7H6N2 1H-indazole, kevo -GROUP -ATOM N1 NG2R51 -0.05 ! H5 -ATOM H1 HGP1 0.28 ! | -ATOM N2 NG2R50 -0.60 ! H3 C5 -ATOM C3 CG2R52 0.28 ! \ / \\ -ATOM H3 HGR52 0.09 ! C3-----C4 C6 -H6 -ATOM C4 CG2RC0 -0.11 ! || || | -ATOM C5 CG2R61 -0.43 ! N2 C9 C7 -H7 -ATOM H5 HGR61 0.30 ! \ / \ // -ATOM C6 CG2R61 -0.38 ! N1 C8 -ATOM H6 HGR61 0.28 ! | | -ATOM C7 CG2R61 -0.26 ! H1 H8 -ATOM H7 HGR61 0.24 -ATOM C8 CG2R61 -0.20 -ATOM H8 HGR61 0.15 -ATOM C9 CG2RC0 0.41 - -BOND C3 H3 C4 C3 N1 N2 -BOND C8 C9 -BOND C6 C7 C4 C5 N1 C9 -BOND N1 H1 C5 H5 C6 H6 -BOND C7 H7 C8 H8 -DOUBLE N2 C3 C9 C4 C7 C8 C6 C5 -DONOR H1 N1 -IC C3 N2 N1 C9 0.0000 0.00 0.00 0.00 0.0000 -IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC N2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC N2 C9 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI ZIMI 0.00 ! C7H6N2 benzimidazole, kevo -GROUP -ATOM N1 NG2R51 -0.28 ! H5 -ATOM H1 HGP1 0.31 ! | -ATOM C2 CG2R53 0.24 ! C5 -ATOM H2 HGR52 0.14 ! / \\ -ATOM N3 NG2R50 -0.72 ! N3----C4 C6 -H6 -ATOM C4 CG2RC0 0.45 ! || || | -ATOM C5 CG2R61 -0.35 ! C2 C9 C7 -H7 -ATOM H5 HGR61 0.23 ! / \ / \ // -ATOM C6 CG2R61 -0.19 ! H2 N1 C8 -ATOM H6 HGR61 0.20 ! | | -ATOM C7 CG2R61 -0.34 ! H1 H8 -ATOM H7 HGR61 0.24 -ATOM C8 CG2R61 -0.32 -ATOM H8 HGR61 0.22 -ATOM C9 CG2RC0 0.17 - -BOND N1 H1 C2 H2 -BOND C5 H5 C6 H6 C7 H7 C8 H8 -BOND C9 N1 N1 C2 N3 C4 -BOND C4 C5 C6 C7 C8 C9 -DOUBLE C2 N3 C4 C9 C5 C6 C7 C8 -DONOR H1 N1 -IC N3 C2 N1 C9 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C9 N3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C9 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI 2HPR 0.000 ! C4H5N 2H-pyrrole, kevo -GROUP -ATOM N1 NG2R50 -0.72 ! H5 -ATOM C2 CG3C52 0.45 ! \ ____ -ATOM H21 HGA2 0.09 ! C5----N1 H21 -ATOM H22 HGA2 0.09 ! | \ / -ATOM C3 CG2R51 -0.75 ! | C2 -ATOM H3 HGR51 0.33 ! |____ / \ -ATOM C4 CG2R51 0.05 ! C4----C3 H22 -ATOM H4 HGR51 0.15 ! / \ -ATOM C5 CG2R52 0.20 ! H4 H3 -ATOM H5 HGR52 0.11 - -BOND C2 H21 C2 H22 C3 H3 C4 H4 C5 H5 -BOND N1 C2 C2 C3 C4 C5 -DOUBLE C3 C4 C5 N1 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000 -IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 - -RESI 2PRL 0.000 ! C4H7N 2-pyrroline, kevo -GROUP -ATOM N1 NG3C51 -0.60 -ATOM H1 HGP1 0.32 ! H3 H41 H42 -ATOM C2 CG2R51 -0.01 ! \ | / -ATOM H2 HGR52 0.17 ! C3----C4 -ATOM C3 CG2R51 -0.36 ! || | -ATOM H3 HGR51 0.20 ! C2 C5--H51 -ATOM C4 CG3C52 -0.10 ! / \ / \ -ATOM H41 HGA2 0.09 ! H2 N1 H52 -ATOM H42 HGA2 0.09 ! | -ATOM C5 CG3C52 0.02 ! H1 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND N1 H1 C2 H2 C3 H3 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 C2 C3 C4 C4 C5 C5 N1 -DOUBLE C2 C3 -IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 - -RESI 2PRZ 0.000 ! C3H6N2 2-pyrazoline, kevo -GROUP -ATOM N1 NG3C51 -0.46 -ATOM H1 HGP1 0.34 ! H3 H41 H42 -ATOM N2 NG2R50 -0.49 ! \ | / -ATOM C3 CG2R52 0.32 ! C3----C4 -ATOM H3 HGR52 0.06 ! || | -ATOM C4 CG3C52 -0.15 ! N2 C5--H51 -ATOM H41 HGA2 0.09 ! \ / \ -ATOM H42 HGA2 0.09 ! N1 H52 -ATOM C5 CG3C52 0.02 ! | -ATOM H51 HGA2 0.09 ! H1 -ATOM H52 HGA2 0.09 -!H[45][12] constrained at +0.09, pre1g - -BOND N1 H1 C3 H3 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 N2 C3 C4 C4 C5 C5 N1 -DOUBLE N2 C3 -IC N1 N2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC N2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 -IC N2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC C4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 - -RESI 2IMI 0.000 ! C3H6N2 2-imidazoline, kevo -GROUP -ATOM N1 NG3C51 -0.68 -ATOM H1 HGP1 0.32 ! H41 H42 -ATOM C2 CG2R53 0.61 ! | / -ATOM H2 HGR52 0.06 ! N3----C4 -ATOM N3 NG2R50 -0.79 ! || | -ATOM C4 CG3C52 0.12 ! C2 C5--H51 -ATOM H41 HGA2 0.09 ! / \ / \ -ATOM H42 HGA2 0.09 ! H2 N1 H52 -ATOM C5 CG3C52 0.00 ! | -ATOM H51 HGA2 0.09 ! H1 -ATOM H52 HGA2 0.09 - -BOND N1 H1 C2 H2 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 C2 N3 C4 C4 C5 C5 N1 -DOUBLE C2 N3 -IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 N3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 -!end continuation of Maybridge list, kevo, dec2006 - -!Continuation of Maybridge list, kevo, may2007 -RESI PRLD 0.000 ! C4H9N pyrrolidine, kevo -GROUP -ATOM N1 NG3C51 -0.86 -ATOM H1 HGP1 0.36 -ATOM C2 CG3C52 0.10 ! H32 H42 -ATOM H21 HGA2 0.09 ! \ / -ATOM H22 HGA2 0.09 ! H31--C3----C4--H41 -ATOM C3 CG3C52 -0.21 ! | | -ATOM H31 HGA2 0.09 ! H21--C2 C5--H51 -ATOM H32 HGA2 0.09 ! / \ / \ -ATOM C4 CG3C52 -0.21 ! H22 N1 H52 -ATOM H41 HGA2 0.09 ! | -ATOM H42 HGA2 0.09 ! H1 -ATOM C5 CG3C52 0.10 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 -BOND N1 H1 C2 H21 C2 H22 C3 H31 C3 H32 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -IC C2 C3 C4 C5 0.0000 0.00 10.00 0.00 0.0000 -IC C3 C4 C5 N1 0.0000 0.00 15.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 - -RESI 3PRL 0.000 ! C4H7N 3-pyrroline, kevo -GROUP -ATOM N1 NG3C51 -0.89 -ATOM H1 HGP1 0.37 ! H3 H4 -ATOM C2 CG3C52 0.17 ! \ ____ / -ATOM H21 HGA2 0.09 ! C3----C4 -ATOM H22 HGA2 0.09 ! | | -ATOM C3 CG2R51 -0.28 ! H21--C2 C5--H52 -ATOM H3 HGR51 0.19 ! / \ / \ -ATOM C4 CG2R51 -0.28 ! H22 N1 H51 -ATOM H4 HGR51 0.19 ! | -ATOM C5 CG3C52 0.17 ! H1 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND N1 H1 C2 H21 C2 H22 -BOND C3 H3 C4 H4 C5 H51 C5 H52 -BOND N1 C2 C2 C3 C4 C5 C5 N1 -DOUBLE C3 C4 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 N1 0.0000 0.00 20.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 - -RESI PRLP 1.000 ! C4H10N pyrrolidine protonated, kevo -GROUP -ATOM N1 NG3P2 -0.22 -ATOM H11 HGP2 0.34 -ATOM H12 HGP2 0.34 -ATOM C2 CG3C54 -0.35 ! H32 H42 -ATOM H21 HGA2 0.28 ! \ / -ATOM H22 HGA2 0.28 ! H31--C3----C4--H41 -ATOM C3 CG3C52 -0.12 ! | | -ATOM H31 HGA2 0.09 ! H21--C2 C5--H51 -ATOM H32 HGA2 0.09 ! / \ / \ -ATOM C4 CG3C52 -0.12 ! H22 N1(+) H52 -ATOM H41 HGA2 0.09 ! / \ -ATOM H42 HGA2 0.09 ! H11 H12 -ATOM C5 CG3C54 -0.35 -ATOM H51 HGA2 0.28 -ATOM H52 HGA2 0.28 - -BOND N1 H11 N1 H12 C2 H21 C2 H22 C3 H31 -BOND C3 H32 C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 -IC C2 C3 C4 C5 0.0000 0.00 40.00 0.00 0.0000 -IC C3 C4 C5 N1 0.0000 0.00 330.00 0.00 0.0000 -IC C2 C5 *N1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C5 *N1 H12 0.0000 0.00 240.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 240.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 - -RESI 3PRP 1.000 ! C4H8N 3-pyrroline protonated, kevo -GROUP -ATOM N1 NG3P2 -0.40 -ATOM H11 HGP2 0.39 -ATOM H12 HGP2 0.39 ! H3 H4 -ATOM C2 CG3C54 -0.17 ! \ ____ / -ATOM H21 HGA2 0.28 ! C3----C4 -ATOM H22 HGA2 0.28 ! | | -ATOM C3 CG2R51 -0.33 ! H21--C2 C5--H51 -ATOM H3 HGR51 0.25 ! / \ / \ -ATOM C4 CG2R51 -0.33 ! H22 N1(+) H52 -ATOM H4 HGR51 0.25 ! / \ -ATOM C5 CG3C54 -0.17 ! H11 H12 -ATOM H51 HGA2 0.28 -ATOM H52 HGA2 0.28 - -BOND N1 H11 N1 H12 C2 H21 C2 H22 -BOND C3 H3 C4 H4 C5 H51 C5 H52 -BOND N1 C2 C2 C3 C4 C5 C5 N1 -BOND C3 C4 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 N1 0.0000 0.00 20.00 0.00 0.0000 -IC C5 C2 *N1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C2 *N1 H12 0.0000 0.00 240.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C3 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 - -RESI 2PRP 1.000 ! C4H8N 2-pyrroline protonated, kevo -GROUP -ATOM N1 NG3P2 -0.13 -ATOM H11 HGP2 0.33 -ATOM H12 HGP2 0.33 ! H3 H41 H42 -ATOM C2 CG2R51 -0.18 ! \ | / -ATOM H2 HGR52 0.22 ! C3----C4 -ATOM C3 CG2R51 -0.06 ! || | -ATOM H3 HGR51 0.20 ! C2 C5--H51 -ATOM C4 CG3C52 -0.12 ! / \ / \ -ATOM H41 HGA2 0.09 ! H2 N1(+) H52 -ATOM H42 HGA2 0.09 ! / \ -ATOM C5 CG3C54 -0.33 ! H11 H12 -ATOM H51 HGA2 0.28 -ATOM H52 HGA2 0.28 - -BOND N1 H11 N1 H12 C2 H2 C3 H3 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 C2 C3 C4 C4 C5 C5 N1 -BOND C2 C3 -IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 -IC C2 C5 *N1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C5 *N1 H12 0.0000 0.00 240.00 0.00 0.0000 -IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 - -RESI 2IMP 1.000 ! C3H7N2 2-imidazoline protonated, kevo -GROUP -ATOM N1 NG2R52 -0.35 -ATOM H1 HGP2 0.38 -ATOM C2 CG2R53 0.52 ! H3 H41 H42 -ATOM H2 HGR53 0.12 ! \ | / -ATOM N3 NG2R52 -0.35 ! (+) N3----C4 -ATOM H3 HGP2 0.38 ! || | -ATOM C4 CG3C54 -0.41 ! C2 C5--H51 -ATOM H41 HGA2 0.28 ! / \ / \ -ATOM H42 HGA2 0.28 ! H2 N1 H52 -ATOM C5 CG3C54 -0.41 ! | -ATOM H51 HGA2 0.28 ! H1 -ATOM H52 HGA2 0.28 -!H[2-5][12] constrained, pre1g - -BOND N1 H1 C2 H2 N3 H3 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 C2 N3 C4 C4 C5 C5 N1 -DOUBLE C2 N3 -IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N3 C4 C5 0.0000 0.00 -12.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 N3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 - -RESI 2HPP 1.000 ! C4H6N 2H-pyrrole protonated, kevo -GROUP -ATOM N1 NG2R52 -0.27 -ATOM H1 HGP2 0.39 ! H5 H1 -ATOM C2 CG3C54 -0.19 ! \ ____ / -ATOM H21 HGA2 0.28 ! C5----N1 H21 -ATOM H22 HGA2 0.28 ! | (+) \ / -ATOM C3 CG2R51 -0.08 ! | C2 -ATOM H3 HGR51 0.25 ! |____ / \ -ATOM C4 CG2R51 -0.27 ! C4----C3 H22 -ATOM H4 HGR51 0.25 ! / \ -ATOM C5 CG2R52 0.07 ! H4 H3 -ATOM H5 HGR52 0.29 - -BOND N1 H1 C2 H21 C2 H22 C3 H3 C4 H4 C5 H5 -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -!End continuation of Maybridge list, kevo, may2007 - -!Bile acids and related compounds, chayan, jul2006 -RESI BAM1 0.00 ! C13H24 Bile Acid Model cmpd 1, cacha (to estimate dihedral rotational surface energy) - -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 ! C21 -ATOM H11B HGA2 0.09 ! | -GROUP ! C12 C18 C20--C22 -ATOM C9 CG321 -0.18 ! / \ | | -ATOM H9A HGA2 0.09 ! C11 C13--C17 -ATOM H9B HGA2 0.09 ! | | | -GROUP ! C9 C14 C16 -ATOM C8 CG321 -0.18 ! \ / \ / -ATOM H8A HGA2 0.09 ! C8 C15 -ATOM H8B HGA2 0.09 -GROUP ! Model Compound -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C18 CG331 -0.27 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG331 -0.27 -ATOM H22A HGA3 0.09 -ATOM H22B HGA3 0.09 -ATOM H22C HGA3 0.09 - - -BOND C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 C9 H9A C9 H9B -BOND C9 C8 C8 H8A C8 H8B -BOND C8 C14 C14 H14 C14 C13 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 C13 C12 -BOND C13 C18 C18 H18A C18 H18B C18 H18C -BOND C17 C20 C20 H20 -BOND C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B C22 H22C - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -IC C12 C11 C9 C8 1.5465 113.07 53.26 111.97 1.5369 -IC C11 C9 C8 C14 1.5370 111.97 -54.31 108.19 1.5301 -IC C9 C8 C14 C15 1.5369 108.19 179.63 117.07 1.5242 -IC C8 C14 C15 C16 1.5301 117.07 -157.35 103.25 1.5463 -IC C14 C15 C16 C17 1.5242 103.25 -1.62 106.76 1.5545 -IC C15 C16 C17 C13 1.5463 106.76 32.90 98.76 1.5707 -IC C16 C17 C13 C12 1.5545 98.76 -165.58 115.64 1.5392 -IC C8 C14 C13 C12 1.5301 113.89 -59.62 108.36 1.5392 -IC C8 C14 C13 C17 1.5301 113.89 -179.99 97.80 1.5707 -IC C14 C13 C12 C11 1.5400 108.36 54.13 111.30 1.5465 -IC C13 C8 *C14 C15 1.5400 113.89 120.29 117.07 1.5242 -IC C17 C14 *C13 C12 1.5707 97.80 120.38 108.36 1.5392 -IC C14 C9 *C8 H8A 1.5301 108.19 121.59 109.97 1.1090 -IC H8A C9 *C8 H8B 1.1090 109.97 118.57 109.82 1.1117 -IC C8 C11 *C9 H9A 1.5369 111.97 -119.77 108.41 1.1138 -IC H9A C11 *C9 H9B 1.1138 108.41 -117.69 109.98 1.1118 -IC C9 C12 *C11 H11A 1.5370 113.07 120.55 109.08 1.1127 -IC H11A C12 *C11 H11B 1.1127 109.08 117.14 109.30 1.1121 -IC C14 C13 C12 H12A 1.5400 108.36 174.66 111.17 1.1064 -IC H12A C13 *C12 H12B 1.1064 111.17 119.56 108.93 1.1115 -IC C13 C8 *C14 H14 1.5400 113.89 -118.75 106.87 1.1175 -IC C16 C14 *C15 H15A 1.5463 103.25 119.82 111.17 1.0999 -IC H15A C14 *C15 H15B 1.0999 111.17 119.44 111.12 1.0993 -IC C17 C15 *C16 H16A 1.5545 106.76 121.20 110.63 1.0991 -IC H16A C15 *C16 H16B 1.0991 110.63 117.46 111.19 1.0988 -IC C13 C16 *C17 H17 1.5707 98.76 -113.04 109.96 1.1005 -IC C12 C14 *C13 C18 1.5392 108.36 121.36 113.50 1.5528 -IC C14 C13 C18 H18A 1.5400 113.50 109.24 111.90 1.1059 -IC H18A C13 *C18 H18B 1.1059 111.90 119.52 110.40 1.1089 -IC H18A C13 *C18 H18C 1.1059 111.90 -120.42 111.60 1.1063 -IC C13 C16 *C17 C20 1.5707 98.76 126.23 112.96 1.5593 -IC C16 C17 C20 C22 1.5545 112.96 61.62 107.68 1.5428 -IC C22 C17 *C20 C21 1.5428 107.68 119.44 112.55 1.5383 -IC C21 C17 *C20 H20 1.5383 112.55 122.44 110.57 1.1109 -IC C17 C20 C21 H21A 1.5593 112.55 76.43 111.01 1.1069 -IC H21A C20 *C21 H21B 1.1069 111.01 -121.83 110.68 1.1100 -IC H21A C20 *C21 H21C 1.1069 111.01 118.41 110.01 1.1108 -IC C17 C20 C22 H22A 1.5593 107.68 177.17 110.13 1.1105 -IC H22A C20 *C22 H22B 1.1105 110.13 119.59 111.27 1.1091 -IC H22A C20 *C22 H22C 1.1105 110.13 -119.58 110.32 1.1103 - - -RESI CA -1.00 ! C24H39O5 Cholic Acid, cacha -GROUP -ATOM C3 CG311 0.14 -ATOM O3 OG311 -0.65 -ATOM H3' HGP1 0.42 -ATOM H3 HGA1 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H4A HGA2 0.09 -ATOM H4B HGA2 0.09 -GROUP -ATOM C5 CG311 -0.09 -ATOM H5 HGA1 0.09 -GROUP -ATOM C6 CG321 -0.18 -ATOM H6A HGA2 0.09 -ATOM H6B HGA2 0.09 ! OE1 -GROUP ! || -ATOM C7 CG311 0.14 ! OH Me21 C22 CD -ATOM O7 OG311 -0.65 ! | \ / \ / \ -ATOM H7' HGP1 0.42 ! C12 Me18 C20 CG OE2(-1) -ATOM H7 HGA1 0.09 ! / \ | / -GROUP ! C11 C13---C17 -ATOM C8 CG311 -0.09 ! Me19 | | | -ATOM H8 HGA1 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C14 CG3RC1 -0.09 ! C2 C10 C8 C15 -ATOM H14 HGA1 0.09 ! | | | -GROUP ! C3 C5 C7 -ATOM C15 CG3C52 -0.18 ! / \ / \ / \ -ATOM H15A HGA2 0.09 ! HO C4 C6 OH -ATOM H15B HGA2 0.09 -GROUP ! Cholic Acid (CA) -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 ! no hydrogen -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG311 0.14 -ATOM H12 HGA1 0.09 -ATOM O12 OG311 -0.65 -ATOM H12' HGP1 0.42 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 ! no hydrogen -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM CD CG2O3 0.52 -ATOM OE1 OG2D2 -0.76 -ATOM OE2 OG2D2 -0.76 - -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7 C7 O7 O7 H7' -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12 C12 O12 O12 H12' -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 CD CD OE1 CD OE2 -IMPR CD OE2 OE1 C23 - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -!ICs based on CHARMM optimized structure -IC C1 C2 C3 C4 1.5324 111.68 -49.58 111.85 1.5384 -IC C2 C3 C4 C5 1.5336 111.85 43.65 115.86 1.5602 -IC C3 C4 C5 C6 1.5384 115.86 -174.25 108.84 1.5528 -IC C4 C5 C6 C7 1.5602 108.84 86.42 115.04 1.5449 -IC C5 C6 C7 C8 1.5528 115.04 38.94 113.04 1.5297 -IC C7 C8 C9 C10 1.5297 113.41 59.71 109.57 1.5432 -IC C8 C9 C10 C1 1.5223 109.57 178.73 111.89 1.5560 -IC C9 C10 C1 C2 1.5432 111.89 63.50 113.76 1.5324 -IC O3 C3 C4 C5 1.4163 109.08 161.75 115.86 1.5602 -IC C4 C2 *C3 O3 1.5384 111.85 -119.36 106.95 1.4163 -IC C4 C2 *C3 H3 1.5384 111.85 121.41 109.41 1.1143 -IC C9 C5 *C10 C19 1.5432 109.52 -123.19 109.67 1.5560 -IC C2 C3 O3 H3' 1.5336 106.95 64.94 104.68 0.9611 -IC C5 C3 *C4 H4A 1.5602 115.86 122.86 108.65 1.1110 -IC H4A C3 *C4 H4B 1.1110 108.65 115.61 108.72 1.1114 -IC C10 C4 *C5 H5 1.5283 114.75 116.75 105.10 1.1173 -IC C7 C5 *C6 H6A 1.5449 115.04 -124.17 109.40 1.1112 -IC H6A C5 *C6 H6B 1.1112 109.40 -115.79 108.30 1.1112 -IC C2 C10 *C1 H1A 1.5324 113.76 119.42 107.87 1.1135 -IC C2 C10 *C1 H1B 1.5324 113.76 -124.15 110.13 1.1095 -IC C1 C3 *C2 H2A 1.5324 111.68 121.97 110.22 1.1118 -IC H2A C3 *C2 H2B 1.1118 110.22 117.25 108.75 1.1127 -!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config -!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config -!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config -!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config -!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config -!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config -IC C6 C7 C8 C14 1.5449 113.04 -167.24 109.07 1.5517 -IC C14 C7 *C8 C9 1.5517 109.07 119.23 113.41 1.5223 -IC C7 C8 C14 C13 1.5297 109.07 -171.16 112.73 1.5504 -IC C13 C8 *C14 C15 1.5504 112.73 117.19 114.03 1.5268 -IC C8 C14 C15 C16 1.5517 114.03 -155.98 103.48 1.5369 -IC C14 C15 C16 C17 1.5268 103.48 2.71 107.62 1.5513 -IC C17 C14 *C13 C12 1.5748 98.26 120.41 106.82 1.5557 -IC C14 C13 C12 C11 1.5504 106.82 50.62 112.18 1.5515 -!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config -!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config -!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config -!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config -!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config -!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config -!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config -!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config -!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config -!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config -!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config -!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config -!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config -IC C8 C6 *C7 O7 1.5297 113.04 -126.79 108.12 1.4213 -IC O7 C6 *C7 H7 1.4213 108.12 -113.65 106.95 1.1162 -IC C6 C7 O7 H7' 1.5449 108.12 170.74 104.84 0.9615 -IC C9 C7 *C8 H8 1.5223 113.41 122.31 106.89 1.1063 -IC C10 C8 *C9 H9 1.5432 109.57 -116.33 105.86 1.1163 -IC C9 C12 *C11 H11A 1.5553 117.58 122.21 106.83 1.1096 -IC H11A C12 *C11 H11B 1.1096 106.83 114.26 107.91 1.1115 -IC C14 C13 C12 O12 1.5504 106.82 -74.73 114.67 1.4228 -IC O12 C13 *C12 H12 1.4228 114.67 -118.14 108.61 1.1119 -IC C13 C12 O12 H12' 1.5557 114.67 -49.37 105.00 0.9629 -IC C13 C8 *C14 H14 1.5504 112.73 -119.72 109.55 1.1139 -IC C16 C14 *C15 H15A 1.5369 103.48 119.05 111.22 1.1006 -IC H15A C14 *C15 H15B 1.1006 111.22 119.83 112.45 1.0988 -IC C17 C15 *C16 H16A 1.5513 107.62 120.90 110.48 1.1007 -IC H16A C15 *C16 H16B 1.1007 110.48 117.28 111.71 1.1003 -IC C13 C16 *C17 H17 1.5748 100.22 -113.28 108.29 1.1013 -IC C12 C14 *C13 C18 1.5557 106.82 122.03 113.69 1.5568 -IC C14 C13 C18 H18A 1.5504 113.69 3.50 112.14 1.1055 -IC H18A C13 *C18 H18B 1.1055 112.14 119.59 111.31 1.1063 -IC H18A C13 *C18 H18C 1.1055 112.14 -120.84 110.78 1.1084 -IC C5 C10 C19 H19A 1.5283 109.67 9.75 111.22 1.1077 -IC H19A C10 *C19 H19B 1.1077 111.22 120.95 111.67 1.1070 -IC H19A C10 *C19 H19C 1.1077 111.22 -119.64 110.71 1.1092 -IC C13 C16 *C17 C20 1.5748 100.22 127.99 112.63 1.5616 -IC C16 C17 C20 C22 1.5513 112.63 71.02 108.94 1.5487 -IC C22 C17 *C20 C21 1.5487 108.94 122.52 113.13 1.5408 -IC C21 C17 *C20 H20 1.5408 113.13 121.15 109.02 1.1123 -IC C17 C20 C21 H21A 1.5616 113.13 67.60 111.00 1.1068 -IC H21A C20 *C21 H21B 1.1068 111.00 -122.83 111.01 1.1085 -IC H21A C20 *C21 H21C 1.1068 111.00 118.17 109.90 1.1107 -IC C17 C20 C22 C23 1.5616 108.94 -161.91 113.97 1.5494 -IC C23 C20 *C22 H22A 1.5494 113.97 119.29 109.76 1.1125 -IC H22A C20 *C22 H22B 1.1125 109.76 117.37 110.00 1.1113 -IC C20 C22 C23 CD 1.5487 113.97 176.94 113.05 1.5299 -IC CD C22 *C23 H23A 1.5299 113.05 119.90 111.01 1.1071 -IC CD C22 *C23 H23B 1.5299 113.05 -119.56 110.12 1.1084 -IC C22 C23 CD OE1 1.5494 113.05 -178.02 116.54 1.2584 -IC OE1 C23 *CD OE2 1.2584 116.54 175.48 119.00 1.2572 - - -RESI DCA -1.00 ! C24H39O4 deoxycholic acid(DCA), cacha -GROUP -ATOM C3 CG311 0.14 -ATOM O3 OG311 -0.65 -ATOM H3' HGP1 0.42 -ATOM H3 HGA1 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H4A HGA2 0.09 ! OE1 -ATOM H4B HGA2 0.09 ! || -GROUP ! OH Me21 C22 CD -ATOM C5 CG311 -0.09 ! | \ / \ / \ -ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1) -GROUP ! / \ | / -ATOM C6 CG321 -0.18 ! C11 C13---C17 -ATOM H6A HGA2 0.09 ! Me19 | | | -ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C7 CG321 -0.18 ! C2 C10 C8 C15 -ATOM H7A HGA2 0.09 ! | | | -ATOM H7B HGA2 0.09 ! C3 C5 C7 -GROUP ! / \ / \ / -ATOM C8 CG311 -0.09 ! OH C4 C6 -ATOM H8 HGA1 0.09 -GROUP -ATOM C14 CG3RC1 -0.09 ! Deoxycholic acid (DCA) -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 ! no hydrogen -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG311 0.14 -ATOM H12 HGA1 0.09 -ATOM O12 OG311 -0.65 -ATOM H12' HGP1 0.42 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 ! no hydrogen -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM CD CG2O3 0.52 -ATOM OE1 OG2D2 -0.76 -ATOM OE2 OG2D2 -0.76 - -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7A C7 H7B -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12 C12 O12 O12 H12' -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 CD CD OE1 CD OE2 -IMPR CD OE2 OE1 C23 - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -!ICs based on CHARMM optimized structure -IC C1 C2 C3 C4 1.5324 111.68 -49.58 111.85 1.5384 -IC C2 C3 C4 C5 1.5336 111.85 43.65 115.86 1.5602 -IC C3 C4 C5 C6 1.5384 115.86 -174.25 108.84 1.5528 -IC C4 C5 C6 C7 1.5602 108.84 86.42 115.04 1.5449 -IC C5 C6 C7 C8 1.5528 115.04 38.94 113.04 1.5297 -IC C7 C8 C9 C10 1.5297 113.41 59.71 109.57 1.5432 -IC C8 C9 C10 C1 1.5223 109.57 178.73 111.89 1.5560 -IC C9 C10 C1 C2 1.5432 111.89 63.50 113.76 1.5324 -IC O3 C3 C4 C5 1.4163 109.08 161.75 115.86 1.5602 -IC C4 C2 *C3 O3 1.5384 111.85 -119.36 106.95 1.4163 -IC C4 C2 *C3 H3 1.5384 111.85 121.41 109.41 1.1143 -IC C9 C5 *C10 C19 1.5432 109.52 -123.19 109.67 1.5560 -IC C2 C3 O3 H3' 1.5336 106.95 64.94 104.68 0.9611 -IC C5 C3 *C4 H4A 1.5602 115.86 122.86 108.65 1.1110 -IC H4A C3 *C4 H4B 1.1110 108.65 115.61 108.72 1.1114 -IC C10 C4 *C5 H5 1.5283 114.75 116.75 105.10 1.1173 -IC C7 C5 *C6 H6A 1.5449 115.04 -124.17 109.40 1.1112 -IC H6A C5 *C6 H6B 1.1112 109.40 -115.79 108.30 1.1112 -IC C2 C10 *C1 H1A 1.5324 113.76 119.42 107.87 1.1135 -IC C2 C10 *C1 H1B 1.5324 113.76 -124.15 110.13 1.1095 -IC C1 C3 *C2 H2A 1.5324 111.68 121.97 110.22 1.1118 -IC H2A C3 *C2 H2B 1.1118 110.22 117.25 108.75 1.1127 -!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config -!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config -!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config -!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config -!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config -!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config -IC C6 C7 C8 C14 1.5449 113.04 -167.24 109.07 1.5517 -IC C14 C7 *C8 C9 1.5517 109.07 119.23 113.41 1.5223 -IC C7 C8 C14 C13 1.5297 109.07 -171.16 112.73 1.5504 -IC C13 C8 *C14 C15 1.5504 112.73 117.19 114.03 1.5268 -IC C8 C14 C15 C16 1.5517 114.03 -155.98 103.48 1.5369 -IC C14 C15 C16 C17 1.5268 103.48 2.71 107.62 1.5513 -IC C17 C14 *C13 C12 1.5748 98.26 120.41 106.82 1.5557 -IC C14 C13 C12 C11 1.5504 106.82 50.62 112.18 1.5515 -!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config -!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config -!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config -!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config -!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config -!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config -!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config -!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config -!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config -!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config -!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config -!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config -!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config -IC C8 C6 *C7 H7A 1.5383 113.44 -126.79 109.41 1.1119 -IC H7A C6 *C7 H7B 1.1119 109.41 -113.65 109.70 1.1112 -IC C9 C7 *C8 H8 1.5223 113.41 122.31 106.89 1.1063 -IC C10 C8 *C9 H9 1.5432 109.57 -116.33 105.86 1.1163 -IC C9 C12 *C11 H11A 1.5553 117.58 122.21 106.83 1.1096 -IC H11A C12 *C11 H11B 1.1096 106.83 114.26 107.91 1.1115 -IC C14 C13 C12 O12 1.5504 106.82 -74.73 114.67 1.4228 -IC O12 C13 *C12 H12 1.4228 114.67 -118.14 108.61 1.1119 -IC C13 C12 O12 H12' 1.5557 114.67 -49.37 105.00 0.9629 -IC C13 C8 *C14 H14 1.5504 112.73 -119.72 109.55 1.1139 -IC C16 C14 *C15 H15A 1.5369 103.48 119.05 111.22 1.1006 -IC H15A C14 *C15 H15B 1.1006 111.22 119.83 112.45 1.0988 -IC C17 C15 *C16 H16A 1.5513 107.62 120.90 110.48 1.1007 -IC H16A C15 *C16 H16B 1.1007 110.48 117.28 111.71 1.1003 -IC C13 C16 *C17 H17 1.5748 100.22 -113.28 108.29 1.1013 -IC C12 C14 *C13 C18 1.5557 106.82 122.03 113.69 1.5568 -IC C14 C13 C18 H18A 1.5504 113.69 3.50 112.14 1.1055 -IC H18A C13 *C18 H18B 1.1055 112.14 119.59 111.31 1.1063 -IC H18A C13 *C18 H18C 1.1055 112.14 -120.84 110.78 1.1084 -IC C5 C10 C19 H19A 1.5283 109.67 9.75 111.22 1.1077 -IC H19A C10 *C19 H19B 1.1077 111.22 120.95 111.67 1.1070 -IC H19A C10 *C19 H19C 1.1077 111.22 -119.64 110.71 1.1092 -IC C13 C16 *C17 C20 1.5748 100.22 127.99 112.63 1.5616 -IC C16 C17 C20 C22 1.5513 112.63 71.02 108.94 1.5487 -IC C22 C17 *C20 C21 1.5487 108.94 122.52 113.13 1.5408 -IC C21 C17 *C20 H20 1.5408 113.13 121.15 109.02 1.1123 -IC C17 C20 C21 H21A 1.5616 113.13 67.60 111.00 1.1068 -IC H21A C20 *C21 H21B 1.1068 111.00 -122.83 111.01 1.1085 -IC H21A C20 *C21 H21C 1.1068 111.00 118.17 109.90 1.1107 -IC C17 C20 C22 C23 1.5616 108.94 -161.91 113.97 1.5494 -IC C23 C20 *C22 H22A 1.5494 113.97 119.29 109.76 1.1125 -IC H22A C20 *C22 H22B 1.1125 109.76 117.37 110.00 1.1113 -IC C20 C22 C23 CD 1.5487 113.97 176.94 113.05 1.5299 -IC CD C22 *C23 H23A 1.5299 113.05 119.90 111.01 1.1071 -IC CD C22 *C23 H23B 1.5299 113.05 -119.56 110.12 1.1084 -IC C22 C23 CD OE1 1.5494 113.05 -178.02 116.54 1.2584 -IC OE1 C23 *CD OE2 1.2584 116.54 175.48 119.00 1.2572 - - -RESI LCA -1.00 ! C24H39O3 LITHOCHOLIC ACID (LCA), cacha -GROUP -ATOM C3 CG311 0.14 -ATOM O3 OG311 -0.65 -ATOM H3' HGP1 0.42 -ATOM H3 HGA1 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H4A HGA2 0.09 ! OE1 -ATOM H4B HGA2 0.09 ! || -GROUP ! H Me21 C22 CD -ATOM C5 CG311 -0.09 ! | \ / \ / \ -ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1) -GROUP ! / \ | / -ATOM C6 CG321 -0.18 ! C11 C13---C17 -ATOM H6A HGA2 0.09 ! Me19 | | | -ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C7 CG321 -0.18 ! C2 C10 C8 C15 -ATOM H7A HGA2 0.09 ! | | | -ATOM H7B HGA2 0.09 ! C3 C5 C7 -GROUP ! / \ / \ / -ATOM C8 CG311 -0.09 ! OH C4 C6 -ATOM H8 HGA1 0.09 -GROUP ! Lithocholic acid (LCA) -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 ! no hydrogen -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 ! no hydrogen -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM CD CG2O3 0.52 -ATOM OE1 OG2D2 -0.76 -ATOM OE2 OG2D2 -0.76 - -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7A C7 H7B -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 CD CD OE1 CD OE2 -IMPR CD OE2 OE1 C23 - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -!ICs based on CHARMM optimized structure -IC C1 C2 C3 C4 1.5337 112.03 -49.25 111.84 1.5388 -IC C2 C3 C4 C5 1.5350 111.84 44.83 114.98 1.5580 -IC C3 C4 C5 C6 1.5388 114.98 -175.73 110.26 1.5462 -IC C4 C5 C6 C7 1.5580 110.26 75.60 112.05 1.5329 -IC C5 C6 C7 C8 1.5462 112.05 52.55 111.32 1.5462 -IC C7 C8 C9 C10 1.5462 111.19 57.34 111.05 1.5448 -IC C8 C9 C10 C1 1.5356 111.05 -177.00 112.40 1.5563 -IC C9 C10 C1 C2 1.5448 112.40 64.20 114.05 1.5337 -IC O3 C3 C4 C5 1.4166 109.16 163.09 114.98 1.5580 -IC C4 C2 *C3 O3 1.5388 111.84 -119.52 107.04 1.4166 -IC C4 C2 *C3 H3 1.5388 111.84 121.28 109.34 1.1145 -IC C9 C5 *C10 C19 1.5448 110.02 -122.97 109.85 1.5545 -IC C2 C3 O3 H3' 1.5350 107.04 60.89 105.08 0.9602 -IC C5 C3 *C4 H4A 1.5580 114.98 122.28 108.66 1.1112 -IC H4A C3 *C4 H4B 1.1112 108.66 116.01 108.59 1.1102 -IC C10 C4 *C5 H5 1.5336 114.85 117.05 105.40 1.1171 -IC C7 C5 *C6 H6A 1.5329 112.05 -122.19 109.68 1.1114 -IC H6A C5 *C6 H6B 1.1114 109.68 -117.56 109.38 1.1121 -IC C2 C10 *C1 H1A 1.5337 114.05 119.68 107.55 1.1136 -IC C2 C10 *C1 H1B 1.5337 114.05 -124.22 110.15 1.1090 -IC C1 C3 *C2 H2A 1.5337 112.03 122.06 110.32 1.1113 -IC H2A C3 *C2 H2B 1.1113 110.32 117.22 108.67 1.1129 -!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config -!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config -!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config -!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config -!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config -!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config -IC C6 C7 C8 C14 1.5329 111.32 -170.02 106.39 1.5454 -IC C14 C7 *C8 C9 1.5454 106.39 115.37 111.19 1.5356 -IC C7 C8 C14 C13 1.5462 106.39 -177.38 112.55 1.5432 -IC C13 C8 *C14 C15 1.5432 112.55 118.10 116.48 1.5277 -IC C8 C14 C15 C16 1.5454 116.48 -154.70 103.50 1.5439 -IC C14 C15 C16 C17 1.5277 103.50 -1.82 106.89 1.5535 -IC C17 C14 *C13 C12 1.5722 98.05 120.18 108.13 1.5348 -IC C14 C13 C12 C11 1.5432 108.13 53.76 111.21 1.5444 -!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config -!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config -!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config -!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config -!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config -!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config -!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config -!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config -!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config -!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config -!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config -!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config -!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config -IC C8 C6 *C7 H7A 1.5462 111.32 -120.76 109.56 1.1112 -IC H7A C6 *C7 H7B 1.1112 109.56 -117.60 109.24 1.1114 -IC C9 C7 *C8 H8 1.5356 111.19 124.30 109.39 1.1045 -IC C10 C8 *C9 H9 1.5448 111.05 -116.65 106.44 1.1137 -IC C9 C12 *C11 H11A 1.5521 113.16 121.96 109.10 1.1097 -IC H11A C12 *C11 H11B 1.1097 109.10 116.39 107.43 1.1100 -IC C14 C13 C12 H12A 1.5432 108.13 -66.12 108.72 1.1120 -IC H12A C13 *C12 H12B 1.1120 108.72 -119.32 111.59 1.1062 -IC C13 C8 *C14 H14 1.5432 112.55 -119.67 108.40 1.1145 -IC C16 C14 *C15 H15A 1.5439 103.50 119.46 111.24 1.0997 -IC H15A C14 *C15 H15B 1.0997 111.24 119.60 111.35 1.0990 -IC C17 C15 *C16 H16A 1.5535 106.89 121.34 110.90 1.0992 -IC H16A C15 *C16 H16B 1.0992 110.90 117.31 111.27 1.0993 -IC C13 C16 *C17 H17 1.5722 98.51 -112.99 110.29 1.1004 -IC C12 C14 *C13 C18 1.5348 108.13 121.73 113.93 1.5529 -IC C14 C13 C18 H18A 1.5432 113.93 -4.01 111.83 1.1058 -IC H18A C13 *C18 H18B 1.1058 111.83 120.17 111.33 1.1067 -IC H18A C13 *C18 H18C 1.1058 111.83 -120.74 110.60 1.1083 -IC C5 C10 C19 H19A 1.5336 109.85 -8.12 111.07 1.1083 -IC H19A C10 *C19 H19B 1.1083 111.07 120.82 111.82 1.1063 -IC H19A C10 *C19 H19C 1.1083 111.07 -119.70 110.58 1.1092 -IC C13 C16 *C17 C20 1.5722 98.51 127.11 111.95 1.5637 -IC C16 C17 C20 C22 1.5535 111.95 70.28 109.13 1.5506 -IC C22 C17 *C20 C21 1.5506 109.13 121.97 112.87 1.5401 -IC C21 C17 *C20 H20 1.5401 112.87 121.21 109.11 1.1116 -IC C17 C20 C21 H21A 1.5637 112.87 73.29 110.62 1.1071 -IC H21A C20 *C21 H21B 1.1071 110.62 -122.03 110.43 1.1097 -IC H21A C20 *C21 H21C 1.1071 110.62 118.43 110.33 1.1098 -IC C17 C20 C22 C23 1.5637 109.13 -161.00 114.04 1.5502 -IC C23 C20 *C22 H22A 1.5502 114.04 119.37 110.02 1.1115 -IC H22A C20 *C22 H22B 1.1115 110.02 117.32 109.74 1.1112 -IC C20 C22 C23 CD 1.5506 114.04 177.56 113.25 1.5303 -IC CD C22 *C23 H23A 1.5303 113.25 119.99 110.96 1.1070 -IC CD C22 *C23 H23B 1.5303 113.25 -119.65 110.01 1.1083 -IC C22 C23 CD OE1 1.5502 113.25 -178.85 116.56 1.2588 -IC OE1 C23 *CD OE2 1.2588 116.56 177.44 119.16 1.2573 - - -RESI CDCA -1.00 ! C24H39O4 CHENODEOXYCHOLIC ACID, cacha -GROUP -ATOM C3 CG311 0.14 -ATOM O3 OG311 -0.65 -ATOM H3' HGP1 0.42 -ATOM H3 HGA1 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H4A HGA2 0.09 ! OE1 -ATOM H4B HGA2 0.09 ! || -GROUP ! H Me21 C22 CD -ATOM C5 CG311 -0.09 ! | \ / \ / \ -ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1) -GROUP ! / \ | / -ATOM C6 CG321 -0.18 ! C11 C13---C17 -ATOM H6A HGA2 0.09 ! Me19 | | | -ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C7 CG311 0.14 ! C2 C10 C8 C15 -ATOM O7 OG311 -0.65 ! | | | -ATOM H7' HGP1 0.42 ! C3 C5 C7 -ATOM H7 HGA1 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM C8 CG311 -0.09 -ATOM H8 HGA1 0.09 ! Chenodeoxycholic acid (CDCA) -GROUP -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 ! no hydrogen -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 ! no hydrogen -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM CD CG2O3 0.52 -ATOM OE1 OG2D2 -0.76 -ATOM OE2 OG2D2 -0.76 - -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7 C7 O7 O7 H7' -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 CD CD OE1 CD OE2 -IMPR CD OE2 OE1 C23 - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -!ICs based on CHARMM optimized structure -IC C1 C2 C3 C4 1.5325 111.74 -49.21 111.88 1.5385 -IC C2 C3 C4 C5 1.5341 111.88 43.74 115.69 1.5597 -IC C3 C4 C5 C6 1.5385 115.69 -175.10 109.04 1.5520 -IC C4 C5 C6 C7 1.5597 109.04 85.37 114.98 1.5440 -IC C5 C6 C7 C8 1.5520 114.98 38.83 113.15 1.5290 -IC C7 C8 C9 C10 1.5290 114.20 57.90 109.53 1.5437 -IC C8 C9 C10 C1 1.5325 109.53 179.78 112.01 1.5562 -IC C9 C10 C1 C2 1.5437 112.01 63.19 113.83 1.5325 -IC O3 C3 C4 C5 1.4164 109.06 161.96 115.69 1.5597 -IC C4 C2 *C3 O3 1.5385 111.88 -119.42 107.04 1.4164 -IC C4 C2 *C3 H3 1.5385 111.88 121.34 109.37 1.1144 -IC C9 C5 *C10 C19 1.5437 109.64 -123.44 109.56 1.5561 -IC C2 C3 O3 H3' 1.5341 107.04 68.70 104.78 0.9606 -IC C5 C3 *C4 H4A 1.5597 115.69 122.74 108.67 1.1111 -IC H4A C3 *C4 H4B 1.1111 108.67 115.74 108.84 1.1112 -IC C10 C4 *C5 H5 1.5278 114.69 116.72 105.05 1.1175 -IC C7 C5 *C6 H6A 1.5440 114.98 -124.18 109.41 1.1112 -IC H6A C5 *C6 H6B 1.1112 109.41 -115.81 108.31 1.1113 -IC C2 C10 *C1 H1A 1.5325 113.83 119.45 107.75 1.1136 -IC C2 C10 *C1 H1B 1.5325 113.83 -124.31 110.15 1.1092 -IC C1 C3 *C2 H2A 1.5325 111.74 122.10 110.26 1.1113 -IC H2A C3 *C2 H2B 1.1113 110.26 117.21 108.67 1.1128 -!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config -!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config -!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config -!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config -!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config -!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config -IC C6 C7 C8 C14 1.5440 113.15 -166.48 108.55 1.5543 -IC C14 C7 *C8 C9 1.5543 108.55 119.88 114.20 1.5325 -IC C7 C8 C14 C13 1.5290 108.55 -174.00 113.09 1.5423 -IC C13 C8 *C14 C15 1.5423 113.09 118.54 116.41 1.5290 -IC C8 C14 C15 C16 1.5543 116.41 -154.98 103.52 1.5436 -IC C14 C15 C16 C17 1.5290 103.52 -2.21 106.91 1.5527 -IC C17 C14 *C13 C12 1.5726 98.14 119.76 107.63 1.5335 -IC C14 C13 C12 C11 1.5423 107.63 55.01 111.17 1.5432 -!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config -!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config -!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config -!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config -!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config -!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config -!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config -!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config -!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config -!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config -!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config -!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config -!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config -IC C8 C6 *C7 O7 1.5290 113.15 -126.97 108.08 1.4217 -IC O7 C6 *C7 H7 1.4217 108.08 -113.63 107.20 1.1165 -IC C6 C7 O7 H7' 1.5440 108.08 176.29 104.82 0.9615 -IC C9 C7 *C8 H8 1.5325 114.20 122.49 107.19 1.1068 -IC C10 C8 *C9 H9 1.5437 109.53 -117.14 106.58 1.1136 -IC C9 C12 *C11 H11A 1.5549 114.17 122.57 108.68 1.1092 -IC H11A C12 *C11 H11B 1.1092 108.68 115.77 107.30 1.1109 -IC C14 C13 C12 H12A 1.5423 107.63 -64.93 108.84 1.1122 -IC H12A C13 *C12 H12B 1.1122 108.84 -119.33 111.64 1.1063 -IC C13 C8 *C14 H14 1.5423 113.09 -118.19 108.50 1.1148 -IC C16 C14 *C15 H15A 1.5436 103.52 118.98 111.14 1.1003 -IC H15A C14 *C15 H15B 1.1003 111.14 119.93 112.23 1.0983 -IC C17 C15 *C16 H16A 1.5527 106.91 121.32 110.94 1.0995 -IC H16A C15 *C16 H16B 1.0995 110.94 117.27 111.30 1.0996 -IC C13 C16 *C17 H17 1.5726 98.49 -113.15 110.37 1.1004 -IC C12 C14 *C13 C18 1.5335 107.63 121.99 114.21 1.5526 -IC C14 C13 C18 H18A 1.5423 114.21 -3.87 111.99 1.1055 -IC H18A C13 *C18 H18B 1.1055 111.99 120.12 111.33 1.1067 -IC H18A C13 *C18 H18C 1.1055 111.99 -120.94 110.59 1.1084 -IC C5 C10 C19 H19A 1.5278 109.56 4.64 111.20 1.1078 -IC H19A C10 *C19 H19B 1.1078 111.20 121.08 112.01 1.1062 -IC H19A C10 *C19 H19C 1.1078 111.20 -119.52 110.63 1.1093 -IC C13 C16 *C17 C20 1.5726 98.49 127.01 111.91 1.5638 -IC C16 C17 C20 C22 1.5527 111.91 69.89 109.15 1.5504 -IC C22 C17 *C20 C21 1.5504 109.15 122.01 112.87 1.5400 -IC C21 C17 *C20 H20 1.5400 112.87 121.24 109.18 1.1115 -IC C17 C20 C21 H21A 1.5638 112.87 73.30 110.64 1.1072 -IC H21A C20 *C21 H21B 1.1072 110.64 -122.05 110.45 1.1097 -IC H21A C20 *C21 H21C 1.1072 110.64 118.42 110.32 1.1099 -IC C17 C20 C22 C23 1.5638 109.15 -160.90 114.01 1.5501 -IC C23 C20 *C22 H22A 1.5501 114.01 119.25 110.01 1.1115 -IC H22A C20 *C22 H22B 1.1115 110.01 117.37 109.82 1.1111 -IC C20 C22 C23 CD 1.5504 114.01 177.00 113.21 1.5306 -IC CD C22 *C23 H23A 1.5306 113.21 120.02 110.96 1.1069 -IC CD C22 *C23 H23B 1.5306 113.21 -119.58 110.04 1.1084 -IC C22 C23 CD OE1 1.5501 113.21 -177.88 116.45 1.2588 -IC OE1 C23 *CD OE2 1.2588 116.45 173.57 119.02 1.2574 - - -RESI UDCA -1.00 ! C24H39O4 URSODEOXYCHOLIC ACID (UDCA), cacha -GROUP -ATOM C3 CG311 0.14 -ATOM O3 OG311 -0.65 -ATOM H3' HGP1 0.42 -ATOM H3 HGA1 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H4A HGA2 0.09 ! OE1 -ATOM H4B HGA2 0.09 ! || -GROUP ! H Me21 C22 CD -ATOM C5 CG311 -0.09 ! | \ / \ / \ -ATOM H5 HGA1 0.09 ! C12 Me18 C20 CG OE2(-1) -GROUP ! / \ | / -ATOM C6 CG321 -0.18 ! C11 C13---C17 -ATOM H6A HGA2 0.09 ! Me19 | | | -ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C7 CG311 0.14 ! C2 C10 C8 C15 -ATOM O7 OG311 -0.65 ! | | | -ATOM H7' HGP1 0.42 ! C3 C5 C7 -ATOM H7 HGA1 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH (above the plane of the ring) -ATOM C8 CG311 -0.09 -ATOM H8 HGA1 0.09 ! Ursodeoxycholic acid (UDCA) -GROUP -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 ! no hydrogen -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 ! no hydrogen -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM CD CG2O3 0.52 -ATOM OE1 OG2D2 -0.76 -ATOM OE2 OG2D2 -0.76 - -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7 C7 O7 O7 H7' -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 CD CD OE1 CD OE2 -IMPR CD OE2 OE1 C23 - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -!ICs based on CHARMM optimized structure -IC C1 C2 C3 C4 1.5325 111.74 -49.21 111.88 1.5385 -IC C2 C3 C4 C5 1.5341 111.88 43.74 115.69 1.5597 -IC C3 C4 C5 C6 1.5385 115.69 -175.10 109.04 1.5520 -IC C4 C5 C6 C7 1.5597 109.04 85.37 114.98 1.5440 -IC C5 C6 C7 C8 1.5520 114.98 38.83 113.15 1.5290 -IC C7 C8 C9 C10 1.5290 114.20 57.90 109.53 1.5437 -IC C8 C9 C10 C1 1.5325 109.53 179.78 112.01 1.5562 -IC C9 C10 C1 C2 1.5437 112.01 63.19 113.83 1.5325 -IC O3 C3 C4 C5 1.4164 109.06 161.96 115.69 1.5597 -IC C4 C2 *C3 O3 1.5385 111.88 -119.42 107.04 1.4164 -IC C4 C2 *C3 H3 1.5385 111.88 121.34 109.37 1.1144 -IC C9 C5 *C10 C19 1.5437 109.64 -123.44 109.56 1.5561 -IC C2 C3 O3 H3' 1.5341 107.04 68.70 104.78 0.9606 -IC C5 C3 *C4 H4A 1.5597 115.69 122.74 108.67 1.1111 -IC H4A C3 *C4 H4B 1.1111 108.67 115.74 108.84 1.1112 -IC C10 C4 *C5 H5 1.5278 114.69 116.72 105.05 1.1175 -IC C7 C5 *C6 H6A 1.5440 114.98 -124.18 109.41 1.1112 -IC H6A C5 *C6 H6B 1.1112 109.41 -115.81 108.31 1.1113 -IC C2 C10 *C1 H1A 1.5325 113.83 119.45 107.75 1.1136 -IC C2 C10 *C1 H1B 1.5325 113.83 -124.31 110.15 1.1092 -IC C1 C3 *C2 H2A 1.5325 111.74 122.10 110.26 1.1113 -IC H2A C3 *C2 H2B 1.1113 110.26 117.21 108.67 1.1128 -!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config -!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config -!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config -!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config -!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config -!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config -IC C6 C7 C8 C14 1.5440 113.15 -166.48 108.55 1.5543 -IC C14 C7 *C8 C9 1.5543 108.55 119.88 114.20 1.5325 -IC C7 C8 C14 C13 1.5290 108.55 -174.00 113.09 1.5423 -IC C13 C8 *C14 C15 1.5423 113.09 118.54 116.41 1.5290 -IC C8 C14 C15 C16 1.5543 116.41 -154.98 103.52 1.5436 -IC C14 C15 C16 C17 1.5290 103.52 -2.21 106.91 1.5527 -IC C17 C14 *C13 C12 1.5726 98.14 119.76 107.63 1.5335 -IC C14 C13 C12 C11 1.5423 107.63 55.01 111.17 1.5432 -!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config -!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config -!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config -!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config -!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config -!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config -!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config -!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config -!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config -!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config -!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config -!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config -!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config -IC C8 C6 *C7 H7 1.5322 112.88 -121.61 108.52 1.1146 -IC H7 C6 *C7 O7 1.1146 108.52 -118.80 106.42 1.4215 -IC C6 C7 O7 H7' 1.5418 106.42 -178.10 104.63 0.9612 -IC C9 C7 *C8 H8 1.5325 114.20 122.49 107.19 1.1068 -IC C10 C8 *C9 H9 1.5437 109.53 -117.14 106.58 1.1136 -IC C9 C12 *C11 H11A 1.5549 114.17 122.57 108.68 1.1092 -IC H11A C12 *C11 H11B 1.1092 108.68 115.77 107.30 1.1109 -IC C14 C13 C12 H12A 1.5423 107.63 -64.93 108.84 1.1122 -IC H12A C13 *C12 H12B 1.1122 108.84 -119.33 111.64 1.1063 -IC C13 C8 *C14 H14 1.5423 113.09 -118.19 108.50 1.1148 -IC C16 C14 *C15 H15A 1.5436 103.52 118.98 111.14 1.1003 -IC H15A C14 *C15 H15B 1.1003 111.14 119.93 112.23 1.0983 -IC C17 C15 *C16 H16A 1.5527 106.91 121.32 110.94 1.0995 -IC H16A C15 *C16 H16B 1.0995 110.94 117.27 111.30 1.0996 -IC C13 C16 *C17 H17 1.5726 98.49 -113.15 110.37 1.1004 -IC C12 C14 *C13 C18 1.5335 107.63 121.99 114.21 1.5526 -IC C14 C13 C18 H18A 1.5423 114.21 -3.87 111.99 1.1055 -IC H18A C13 *C18 H18B 1.1055 111.99 120.12 111.33 1.1067 -IC H18A C13 *C18 H18C 1.1055 111.99 -120.94 110.59 1.1084 -IC C5 C10 C19 H19A 1.5278 109.56 4.64 111.20 1.1078 -IC H19A C10 *C19 H19B 1.1078 111.20 121.08 112.01 1.1062 -IC H19A C10 *C19 H19C 1.1078 111.20 -119.52 110.63 1.1093 -IC C13 C16 *C17 C20 1.5726 98.49 127.01 111.91 1.5638 -IC C16 C17 C20 C22 1.5527 111.91 69.89 109.15 1.5504 -IC C22 C17 *C20 C21 1.5504 109.15 122.01 112.87 1.5400 -IC C21 C17 *C20 H20 1.5400 112.87 121.24 109.18 1.1115 -IC C17 C20 C21 H21A 1.5638 112.87 73.30 110.64 1.1072 -IC H21A C20 *C21 H21B 1.1072 110.64 -122.05 110.45 1.1097 -IC H21A C20 *C21 H21C 1.1072 110.64 118.42 110.32 1.1099 -IC C17 C20 C22 C23 1.5638 109.15 -160.90 114.01 1.5501 -IC C23 C20 *C22 H22A 1.5501 114.01 119.25 110.01 1.1115 -IC H22A C20 *C22 H22B 1.1115 110.01 117.37 109.82 1.1111 -IC C20 C22 C23 CD 1.5504 114.01 177.00 113.21 1.5306 -IC CD C22 *C23 H23A 1.5306 113.21 120.02 110.96 1.1069 -IC CD C22 *C23 H23B 1.5306 113.21 -119.58 110.04 1.1084 -IC C22 C23 CD OE1 1.5501 113.21 -177.88 116.45 1.2588 -IC OE1 C23 *CD OE2 1.2588 116.45 173.57 119.02 1.2574 - - -PRES GYCO -1.00 ! C3H3NO3 previously PRES GLYC, cacha -! patch combination: -! core residue cholic acid (CA) >> glycocholic acid (GCA) -! core residue deoxycholic acid (DCA) >> glycodeoxycholic acid (GDCA) -! core residue lithocholic acid (LCA) >> glycolithocholic acid (GLCA) -! core residue chenodeoxycholic acid (CDCA) >> glycochenodeoxycholic acid (GCDCA) -! core residue ursodeoxycholic acid (UDCA) >> glycoursodeoxycholic acid (GUDCA) - - ! OEG1 - ! || - ! OE1 CDG--OEG2(-1) - ! || | -DELETE ATOM OE2 ! OH Me21 C22 CD CG -ATOM CD CG2O1 0.51 ! | \ / \ / \ / -ATOM OE1 OG2D1 -0.51 ! C12 Me18 C20 C23 NH -ATOM N NG2S1 -0.47 ! / \ | / -ATOM HN HGP1 0.47 ! C11 C13---C17 -ATOM CG CG321 -0.28 ! Me19 | | | -ATOM HG1 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HG2 HGA2 0.09 ! / \|/ \ / \ / -ATOM CDG CG2O3 0.62 ! C2 C10 C8 C15 -ATOM OEG1 OG2D2 -0.76 ! | | | -ATOM OEG2 OG2D2 -0.76 ! C3 C5 C7 - ! / \ / \ / \ - ! HO C4 C6 OH -BOND CD N N HN -BOND N CG CG HG1 CG HG2 ! Glycocholic acid (GCA) -BOND CG CDG CDG OEG1 CDG OEG2 -IMPR CD C23 N OE1 -IMPR CDG OEG1 OEG2 CG - -IC OE1 C23 *CD N 1.2267 119.93 177.01 116.52 1.3368 -IC C23 CD N CG 1.5039 116.52 -173.26 130.72 1.4497 -IC CG CD *N HN 1.4497 130.72 170.32 124.06 1.0161 -IC CD N CG CDG 1.3368 130.72 168.60 104.28 1.5483 -IC CDG N *CG HG1 1.5483 104.28 117.38 111.67 1.1092 -IC CDG N *CG HG2 1.5483 104.28 -117.58 112.23 1.1082 -IC N CG CDG OEG1 1.4497 104.28 148.60 116.21 1.2549 -IC OEG1 CG *CDG OEG2 1.2549 116.21 -149.85 112.75 1.2749 - -!end bile acid related compounds, chayan, jul2006 - -!bile acid related compounds, chayan, dec2006 -RESI GA -2.00 ! C29H45NO7 GLUTAMIC ACID CDCA AMIDE, cacha -GROUP -ATOM C3 CG311 0.14 -ATOM O3 OG311 -0.65 -ATOM H3' HGP1 0.42 -ATOM H3 HGA1 0.09 -GROUP ! OA2(-0.5) -ATOM C4 CG321 -0.18 ! | -ATOM H4A HGA2 0.09 ! O24 CA--OA1(-0.5) -ATOM H4B HGA2 0.09 ! || | -GROUP ! H Me21 C22 C24 CC1 CC3 OG1(-0.5) -ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ / \ / -ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CC2 CG -GROUP ! / \ | / \ -ATOM C6 CG321 -0.18 ! C11 C13---C17 OG2(-0.5) -ATOM H6A HGA2 0.09 ! Me19 | | | -ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C7 CG311 0.14 ! C2 C10 C8 C15 -ATOM O7 OG311 -0.65 ! | | | -ATOM H7' HGP1 0.42 ! C3 C5 C7 -ATOM H7 HGA1 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM C8 CG311 -0.09 -ATOM H8 HGA1 0.09 ! Glutamic Acid CDCA Amide (GA) -GROUP -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 ! no hydrogen -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 ! no hydrogen -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM C24 CG2O1 0.51 -ATOM O24 OG2D1 -0.51 -ATOM N NG2S1 -0.47 -ATOM HN HGP1 0.47 -GROUP -ATOM CC1 CG311 -0.19 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O3 0.62 -ATOM OA1 OG2D2 -0.76 -ATOM OA2 OG2D2 -0.76 -GROUP -ATOM CC2 CG321 -0.18 -ATOM HC2A HGA2 0.09 -ATOM HC2B HGA2 0.09 -GROUP -ATOM CC3 CG321 -0.28 -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 -ATOM CG CG2O3 0.62 -ATOM OG1 OG2D2 -0.76 -ATOM OG2 OG2D2 -0.76 - -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7 C7 O7 O7 H7' -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 C24 C24 O24 -BOND C24 N N HN -BOND N CC1 CC1 HC1 CC1 CA CA OA1 CA OA2 -BOND CC1 CC2 CC2 HC2A CC2 HC2B CC2 CC3 -BOND CC3 HC3A CC3 HC3B CC3 CG CG OG1 CG OG2 -IMPR C24 C23 N O24 -IMPR CA OA2 OA1 CC1 -IMPR CG OG2 OG1 CC3 - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -!ICs based on arbitrary CHARMM optimized structure -IC C1 C2 C3 C4 1.5325 111.83 -48.81 111.97 1.5386 -IC C2 C3 C4 C5 1.5343 111.97 43.31 115.75 1.5595 -IC C3 C4 C5 C6 1.5386 115.75 -175.01 109.03 1.5520 -IC C4 C5 C6 C7 1.5595 109.03 85.21 115.02 1.5438 -IC C5 C6 C7 C8 1.5520 115.02 38.61 113.11 1.5276 -IC C7 C8 C9 C10 1.5276 114.59 57.44 109.36 1.5436 -IC C8 C9 C10 C1 1.5364 109.36 -179.93 112.02 1.5561 -IC C9 C10 C1 C2 1.5436 112.02 62.99 113.75 1.5325 -IC O3 C3 C4 C5 1.4166 108.95 161.43 115.75 1.5595 -IC C4 C2 *C3 O3 1.5386 111.97 -119.29 106.97 1.4166 -IC C4 C2 *C3 H3 1.5386 111.97 121.36 109.36 1.1143 -IC C9 C5 *C10 C19 1.5436 109.73 -123.35 109.59 1.5558 -IC C2 C3 O3 H3' 1.5343 106.97 70.81 104.29 0.9610 -IC C5 C3 *C4 H4A 1.5595 115.75 122.78 108.78 1.1109 -IC H4A C3 *C4 H4B 1.1109 108.78 115.85 108.94 1.1114 -IC C10 C4 *C5 H5 1.5280 114.66 116.76 105.20 1.1172 -IC C7 C5 *C6 H6A 1.5438 115.02 -124.32 109.59 1.1107 -IC H6A C5 *C6 H6B 1.1107 109.59 -115.96 108.35 1.1117 -IC C2 C10 *C1 H1A 1.5325 113.75 119.62 107.69 1.1133 -IC C2 C10 *C1 H1B 1.5325 113.75 -124.21 109.99 1.1093 -IC C1 C3 *C2 H2A 1.5325 111.83 121.96 110.22 1.1114 -IC H2A C3 *C2 H2B 1.1114 110.22 117.27 108.72 1.1125 -!IC C1 C2 C3 C4 1.5383 110.44 -62.22 110.66 1.5367 ! for trans config -!IC C2 C3 C4 C5 1.5311 110.66 -52.17 111.70 1.5156 ! for trans config -!IC C3 C4 C5 C10 1.5367 111.70 -54.41 115.09 1.5304 ! for trans config -!IC C10 C4 *C5 C6 1.5304 115.09 -177.32 121.28 1.3432 ! for trans config -!IC C4 C5 C6 C7 1.5156 121.28 75.31 123.88 1.5018 ! for trans config -!IC C5 C6 C7 C8 1.3432 123.88 51.01 112.36 1.5506 ! for trans config -IC C6 C7 C8 C14 1.5438 113.11 -165.92 108.46 1.5523 -IC C14 C7 *C8 C9 1.5523 108.46 119.72 114.59 1.5364 -IC C7 C8 C14 C13 1.5276 108.46 -173.32 111.50 1.5366 -IC C13 C8 *C14 C15 1.5366 111.50 118.16 117.80 1.5346 -IC C8 C14 C15 C16 1.5523 117.80 -150.82 103.90 1.5511 -IC C14 C15 C16 C17 1.5346 103.90 -5.86 105.47 1.5512 -IC C17 C14 *C13 C12 1.5566 98.22 118.19 109.26 1.5283 -IC C14 C13 C12 C11 1.5366 109.26 55.66 110.30 1.5429 -!IC C2 C10 *C1 H1A 1.5383 114.55 122.42 109.26 1.1104 ! for trans config -!IC C2 C10 *C1 H1B 1.5383 114.55 -120.71 108.29 1.1134 ! for trans config -!IC C1 C3 *C2 H2A 1.5383 110.44 121.16 109.41 1.1119 ! for trans config -!IC H2A C3 *C2 H2B 1.1119 109.41 118.30 109.70 1.1112 ! for trans config -!IC C1 C2 C3 O3 1.1119 109.41 -175.00 109.70 1.1112 ! for trans config -!IC C4 C2 *C3 O3 1.5367 110.66 -120.28 109.14 1.4158 ! for trans config -!IC O3 C2 *C3 H3 1.4158 109.14 -118.92 109.40 1.1155 ! for trans config -!IC C2 C3 O3 H3' 1.5311 109.14 60.00 105.39 0.9593 ! for trans config -!IC C5 C3 *C4 H4A 1.5156 111.70 121.99 109.16 1.1099 ! for trans config -!IC H4A C3 *C4 H4B 1.1099 109.16 115.03 107.34 1.1142 ! for trans config -!IC C10 C4 *C5 H5 1.5000 111.00 -120.00 110.10 1.1110 ! for trans config -!IC C7 C5 *C6 H6A 1.5018 110.10 -120.00 110.10 1.1001 ! for trans config -!IC H6A C5 *C6 H6B 1.1110 110.10 -120.00 110.10 1.1110 ! for trans config -IC C8 C6 *C7 O7 1.5276 113.11 -126.99 108.31 1.4225 -IC O7 C6 *C7 H7 1.4225 108.31 -113.92 107.38 1.1176 -IC C6 C7 O7 H7' 1.5438 108.31 -176.31 103.73 0.9623 -IC C9 C7 *C8 H8 1.5364 114.59 122.91 107.14 1.1079 -IC C10 C8 *C9 H9 1.5436 109.36 -116.93 106.27 1.1129 -IC C9 C12 *C11 H11A 1.5599 114.19 122.19 108.67 1.1091 -IC H11A C12 *C11 H11B 1.1091 108.67 115.84 107.52 1.1100 -IC C14 C13 C12 H12A 1.5366 109.26 -63.53 108.77 1.1119 -IC H12A C13 *C12 H12B 1.1119 108.77 -118.49 110.35 1.1099 -IC C13 C8 *C14 H14 1.5366 111.50 -117.92 108.42 1.1139 -IC C16 C14 *C15 H15A 1.5511 103.90 118.25 111.42 1.1022 -IC H15A C14 *C15 H15B 1.1022 111.42 120.29 112.58 1.0964 -IC C17 C15 *C16 H16A 1.5512 105.47 121.54 108.43 1.1009 -IC H16A C15 *C16 H16B 1.1009 108.43 116.18 112.44 1.0973 -IC C13 C16 *C17 H17 1.5566 98.62 -112.31 108.27 1.1016 -IC C12 C14 *C13 C18 1.5283 109.26 123.58 114.19 1.5536 -IC C14 C13 C18 H18A 1.5366 114.19 4.73 112.02 1.1075 -IC H18A C13 *C18 H18B 1.1075 112.02 118.46 111.31 1.1080 -IC H18A C13 *C18 H18C 1.1075 112.02 -121.96 111.70 1.1059 -IC C5 C10 C19 H19A 1.5280 109.59 4.28 111.26 1.1078 -IC H19A C10 *C19 H19B 1.1078 111.26 120.71 111.90 1.1071 -IC H19A C10 *C19 H19C 1.1078 111.26 -119.86 110.79 1.1088 -IC C13 C16 *C17 C20 1.5566 98.62 124.35 118.99 1.5606 -IC C16 C17 C20 C22 1.5512 118.99 -1.33 112.57 1.5470 -IC C22 C17 *C20 C21 1.5470 112.57 123.04 107.65 1.5439 -IC C21 C17 *C20 H20 1.5439 107.65 117.51 109.34 1.1119 -IC C17 C20 C21 H21A 1.5606 107.65 56.27 110.43 1.1095 -IC H21A C20 *C21 H21B 1.1095 110.43 -120.25 109.86 1.1109 -IC H21A C20 *C21 H21C 1.1095 110.43 120.00 110.54 1.1093 -IC C17 C20 C22 C23 1.5606 112.57 -177.70 114.81 1.5506 -IC C23 C20 *C22 H22A 1.5506 114.81 119.77 108.00 1.1166 -IC H22A C20 *C22 H22B 1.1166 108.00 116.45 108.68 1.1124 -IC C20 C22 C23 C24 1.5470 114.81 166.35 110.40 1.4987 -IC C24 C22 *C23 H23A 1.4987 110.40 121.19 111.13 1.1081 -IC C24 C22 *C23 H23B 1.4987 110.40 -118.13 109.46 1.1111 -IC C22 C23 C24 N 1.5506 110.40 46.22 115.40 1.3366 -IC N C23 *C24 O24 1.3366 115.40 -179.81 120.30 1.2285 -IC C23 C24 N CC1 1.4987 115.40 -163.64 129.84 1.4417 -IC CC1 C24 *N HN 1.4417 129.84 178.15 124.42 1.0052 -IC C24 N CC1 CA 1.3366 129.84 -156.03 104.17 1.5535 -IC CA N *CC1 HC1 1.5535 104.17 116.15 110.25 1.1093 -IC HC1 N *CC1 CC2 1.1093 110.25 122.36 109.79 1.5587 -IC N CC1 CA OA1 1.4417 104.17 160.24 120.14 1.2563 -IC OA1 CC1 *CA OA2 1.2563 120.14 -176.18 115.58 1.2715 -IC N CC1 CC2 CC3 1.4417 109.79 58.95 114.87 1.5576 -IC CC3 CC1 *CC2 HC2A 1.5576 114.87 122.98 109.65 1.1108 -IC HC2A CC1 *CC2 HC2B 1.1108 109.65 116.68 107.14 1.1137 -IC CC1 CC2 CC3 CG 1.5587 114.87 -160.82 114.28 1.5329 -IC CG CC2 *CC3 HC3A 1.5329 114.28 119.62 110.64 1.1056 -IC HC3A CC2 *CC3 HC3B 1.1056 110.64 118.51 109.05 1.1085 -IC CC2 CC3 CG OG1 1.5576 114.28 -112.88 118.59 1.2602 -IC OG1 CC3 *CG OG2 1.2602 118.59 -177.02 117.98 1.2616 - -PRES AMGA 0.00 ! C3H4O2 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Alpha-Methyl Glu Acid CDCA Amide - - ! OA1 - ! || - ! O24 CA--OA2--CH3(M) - ! || | - ! OH Me21 C22 C24 CC1 CC3 OG1(-0.5) -ATOM CC1 CG311 0.17 ! | \ / \ / \ / \ / \ / -ATOM HC1 HGA1 0.09 ! C12 Me18 C20 C23 NH CC2 CG -ATOM CA CG2O2 0.90 ! / \ | / \ -ATOM OA1 OG2D1 -0.63 ! C11 C13---C17 OG2(-0.5) -ATOM OA2 OG302 -0.49 ! Me19 | | | -ATOM CM CG331 -0.31 ! C1 | C9 C14 C16 -ATOM HM1 HGA3 0.09 ! / \|/ \ / \ / -ATOM HM2 HGA3 0.09 ! C2 C10 C8 C15 -ATOM HM3 HGA3 0.09 ! | | | - ! C3 C5 C7 - ! / \ / \ / \ - ! HO C4 C6 OH - - ! Alpha-Methyl Glutamic Acid CDCA Amide - -BOND OA2 CM -BOND CM HM1 CM HM2 CM HM3 -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CM 1.5285 111.09 -178.91 115.08 1.4371 -IC HM1 CM OA2 CA 1.1113 109.28 179.56 115.08 1.3429 -IC HM2 CM OA2 CA 1.1136 110.99 60.48 115.08 1.3429 -IC HM3 CM OA2 CA 1.1135 110.99 -61.17 115.08 1.3429 - - -PRES GMGA 0.00 ! C3H5O2 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Gamma-Methyl Glu Acid CDCA Amide - - ! OA1(-0.5) - ! | - ! O24 CA--OA2(-0.5) - ! || | - ! OH Me21 C22 C24 CC1 CC3 OG1 - ! | \ / \ / \ / \ / \ // -ATOM CC3 CG321 0.08 ! C12 Me18 C20 C23 NH CC2 CG -ATOM HC3A HGA2 0.09 ! / \ | / \ -ATOM HC3B HGA2 0.09 ! C11 C13---C17 OG2--CM3(M) -ATOM CG CG2O2 0.90 ! Me19 | | | -ATOM OG1 OG2D1 -0.63 ! C1 | C9 C14 C16 -ATOM OG2 OG302 -0.49 ! / \|/ \ / \ / -ATOM CM CG331 -0.31 ! C2 C10 C8 C15 -ATOM HM1 HGA3 0.09 ! | | | -ATOM HM2 HGA3 0.09 ! C3 C5 C7 -ATOM HM3 HGA3 0.09 ! / \ / \ / \ - ! HO C4 C6 OH - - ! Gamma-Methyl Glutamic Acid CDCA Amide - -BOND OG2 CM -BOND CM HM1 CM HM2 CM HM3 -DELETE IMPR CG OG2 OG1 CC3 -DELETE IMPR CG OG2 OG1 CC3 -IMPR CG CC3 OG1 OG2 - -IC CC3 CG OG2 CM 1.5001 109.42 178.80 114.93 1.4378 -IC HM1 CM OG2 CG 1.1114 109.43 179.48 114.93 1.3439 -IC HM2 CM OG2 CG 1.1140 110.99 60.32 114.93 1.3439 -IC HM3 CM OG2 CG 1.1136 111.06 -61.13 114.93 1.3439 - - -PRES DMGA 0.00 ! C6H9O4 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Alpha,Gamma-Dimethyl Glu Acid CDCA Amide - -ATOM CC1 CG311 0.17 ! OA1 -ATOM HC1 HGA1 0.09 ! || -ATOM CA CG2O2 0.90 ! O24 CA--OA2--CH3(M) -ATOM OA1 OG2D1 -0.63 ! || | -ATOM OA2 OG302 -0.49 ! OH Me21 C22 C24 CC1 CC3 OG1 -ATOM CM CG331 -0.31 ! | \ / \ / \ / \ / \ // -ATOM HM1 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG -ATOM HM2 HGA3 0.09 ! / \ | / \ -ATOM HM3 HGA3 0.09 ! C11 C13---C17 OG2--CM3(N) -ATOM CC3 CG321 0.08 ! Me19 | | | -ATOM HC3A HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HC3B HGA2 0.09 ! / \|/ \ / \ / -ATOM CG CG2O2 0.90 ! C2 C10 C8 C15 -ATOM OG1 OG2D1 -0.63 ! | | | -ATOM OG2 OG302 -0.49 ! C3 C5 C7 -ATOM CN CG331 -0.31 ! / \ / \ / \ -ATOM HN1 HGA3 0.09 ! HO C4 C6 OH -ATOM HN2 HGA3 0.09 -ATOM HN3 HGA3 0.09 ! Alpha,Gamma-Dimethyl Glutamic Acid CDCA Amide - -BOND OA2 CM -BOND CM HM1 CM HM2 CM HM3 -BOND OG2 CN -BOND CN HN1 CN HN2 CN HN3 -DELETE IMPR CA OA2 OA1 CC1 -DELETE IMPR CG OG2 OG1 CC3 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 OG1 OG2 - -IC CC1 CA OA2 CM 1.5215 109.43 -179.14 114.39 1.4397 -IC HM1 CM OA2 CA 1.1119 109.81 179.92 114.39 1.3481 -IC HM2 CM OA2 CA 1.1147 111.25 60.55 114.39 1.3481 -IC HM3 CM OA2 CA 1.1148 111.21 -60.74 114.39 1.3481 -IC CC3 CG OG2 CN 1.5036 109.18 178.54 114.99 1.4389 -IC HN1 CN OG2 CG 1.1119 109.57 179.75 114.99 1.3378 -IC HN2 CN OG2 CG 1.1144 111.15 60.57 114.99 1.3378 -IC HN3 CN OG2 CG 1.1141 111.21 -60.90 114.99 1.3378 - -PRES AMGT 0.00 ! C9H15O4 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Methyl, Gamma Tert.Butyl Glu Acid CDCA Amide - -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 ! OA1 -ATOM CA CG2O2 0.90 ! || -ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH3(M) -ATOM OA2 OG302 -0.49 ! || | -ATOM CM CG331 -0.31 ! OH Me21 C22 C24 CC1 CC3 OG1 -ATOM HM1 HGA3 0.09 ! | \ / \ / \ / \ / \ // -ATOM HM2 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG CB1 -ATOM HM3 HGA3 0.09 ! / \ | / \ | -ATOM CC3 CG321 0.08 ! C11 C13---C17 OG2--CT--CB2 -ATOM HC3A HGA2 0.09 ! Me19 | | | | -ATOM HC3B HGA2 0.09 ! C1 | C9 C14 C16 CB3 -ATOM CG CG2O2 0.90 ! / \|/ \ / \ / -ATOM OG1 OG2D1 -0.63 ! C2 C10 C8 C15 -ATOM OG2 OG302 -0.49 ! | | | -ATOM CT CG301 -0.04 ! C3 C5 C7 -ATOM CB1 CG331 -0.27 ! / \ / \ / \ -ATOM HB11 HGA3 0.09 ! HO C4 C6 OH -ATOM HB12 HGA3 0.09 -ATOM HB13 HGA3 0.09 ! Alpha Methyl,Gamma Tert.Butyl Glutamic Acid CDCA Amide -ATOM CB2 CG331 -0.27 -ATOM HB21 HGA3 0.09 -ATOM HB22 HGA3 0.09 -ATOM HB23 HGA3 0.09 -ATOM CB3 CG331 -0.27 -ATOM HB31 HGA3 0.09 -ATOM HB32 HGA3 0.09 -ATOM HB33 HGA3 0.09 - -BOND OA2 CM -BOND CM HM1 CM HM2 CM HM3 -BOND OG2 CT -BOND CT CB1 CB1 HB11 CB1 HB12 CB1 HB13 -BOND CT CB2 CB2 HB21 CB2 HB22 CB2 HB23 -BOND CT CB3 CB3 HB31 CB3 HB32 CB3 HB33 -DELETE IMPR CA OA2 OA1 CC1 -DELETE IMPR CG OG2 OG1 CC3 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 OG1 OG2 - -IC CC1 CA OA2 CM 1.5216 109.43 -179.07 114.39 1.4397 -IC HM1 CM OA2 CA 1.1119 109.81 179.90 114.39 1.3481 -IC HM2 CM OA2 CA 1.1147 111.24 60.54 114.39 1.3481 -IC HM3 CM OA2 CA 1.1147 111.21 -60.74 114.39 1.3481 -IC CC3 CG OG2 CT 1.5056 108.23 179.34 121.50 1.4254 -IC CB1 CT OG2 CG 1.5308 105.14 179.25 121.50 1.3210 -IC CB2 CT OG2 CG 1.5354 111.04 62.01 121.50 1.3210 -IC CB3 CT OG2 CG 1.5354 110.89 -63.42 121.50 1.3210 -IC HB11 CB1 CT OG2 1.1097 110.37 -179.27 105.14 1.4254 -IC HB12 CB1 CT OG2 1.1088 110.29 60.60 105.14 1.4254 -IC HB13 CB1 CT OG2 1.1105 110.19 -59.24 105.14 1.4254 -IC HB21 CB2 CT OG2 1.1098 109.96 171.88 111.04 1.4254 -IC HB22 CB2 CT OG2 1.1099 110.24 52.17 111.04 1.4254 -IC HB23 CB2 CT OG2 1.1092 111.27 -68.59 111.04 1.4254 -IC HB31 CB3 CT OG2 1.1098 109.90 -171.74 110.89 1.4254 -IC HB32 CB3 CT OG2 1.1094 111.09 68.88 110.89 1.4254 -IC HB33 CB3 CT OG2 1.1092 110.31 -51.87 110.89 1.4254 - - - -PRES ATGM 0.00 ! C9H15O4 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Gamma Methyl, Alpha Tert.Butyl Glu Acid CDCA Amide - -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 ! OA1 CB1 CB2 -ATOM OA1 OG2D1 -0.63 ! || \ / -ATOM OA2 OG302 -0.49 ! O24 CA--OA2--CT--CB3 -ATOM CT CG301 -0.04 ! || | -ATOM CB1 CG331 -0.27 ! OH Me21 C22 C24 CC1 CC3 OG1 -ATOM HB11 HGA3 0.09 ! | \ / \ / \ / \ / \ // -ATOM HB12 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CG -ATOM HB13 HGA3 0.09 ! / \ | / \ -ATOM CB2 CG331 -0.27 ! C11 C13---C17 OG2--CH3(M) -ATOM HB21 HGA3 0.09 ! Me19 | | | -ATOM HB22 HGA3 0.09 ! C1 | C9 C14 C16 -ATOM HB23 HGA3 0.09 ! / \|/ \ / \ / -ATOM CB3 CG331 -0.27 ! C2 C10 C8 C15 -ATOM HB31 HGA3 0.09 ! | | | -ATOM HB32 HGA3 0.09 ! C3 C5 C7 -ATOM HB33 HGA3 0.09 ! / \ / \ / \ -ATOM CC3 CG321 0.08 ! HO C4 C6 OH -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 ! Gamma Methyl, Alpha Tert.Butyl Glutamic Acid CDCA Amide -ATOM CG CG2O2 0.90 -ATOM OG1 OG2D1 -0.63 -ATOM OG2 OG302 -0.49 -ATOM CM CG331 -0.31 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 - -BOND OA2 CT -BOND CT CB1 CB1 HB11 CB1 HB12 CB1 HB13 -BOND CT CB2 CB2 HB21 CB2 HB22 CB2 HB23 -BOND CT CB3 CB3 HB31 CB3 HB32 CB3 HB33 -BOND OG2 CM -BOND CM HM1 CM HM2 CM HM3 -DELETE IMPR CA OA2 OA1 CC1 -DELETE IMPR CG OG2 OG1 CC3 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 OG1 OG2 - -IC CC1 CA OA2 CT 1.5243 108.15 -178.31 121.38 1.4251 -IC CB1 CT OA2 CA 1.5313 105.10 179.75 121.38 1.3318 -IC CB2 CT OA2 CA 1.5354 111.03 62.52 121.38 1.3318 -IC CB3 CT OA2 CA 1.5351 111.02 -62.94 121.38 1.3318 -IC HB11 CB1 CT OA2 1.1105 110.10 -179.76 105.10 1.4251 -IC HB12 CB1 CT OA2 1.1099 110.43 60.50 105.10 1.4251 -IC HB13 CB1 CT OA2 1.1100 110.42 -60.01 105.10 1.4251 -IC HB21 CB2 CT OA2 1.1101 109.87 172.54 111.03 1.4251 -IC HB22 CB2 CT OA2 1.1093 110.56 52.80 111.03 1.4251 -IC HB23 CB2 CT OA2 1.1095 111.28 -68.22 111.03 1.4251 -IC HB31 CB3 CT OA2 1.1101 109.93 -172.01 111.02 1.4251 -IC HB32 CB3 CT OA2 1.1095 111.24 68.69 111.02 1.4251 -IC HB33 CB3 CT OA2 1.1095 110.50 -52.18 111.02 1.4251 -IC CC3 CG OG2 CM 1.5032 109.19 178.53 114.98 1.4389 -IC HM1 CM OG2 CG 1.1119 109.57 179.56 114.98 1.3378 -IC HM2 CM OG2 CG 1.1145 111.16 60.39 114.98 1.3378 -IC HM3 CM OG2 CG 1.1141 111.21 -61.08 114.98 1.3378 - -PRES ABGA 0.00 ! C9H8O2 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Alpha-Benzyl Glu Acid CDCA Amide -ATOM CC1 CG311 0.17 ! OA1 CD1--CE1 -ATOM HC1 HGA1 0.09 ! || // \\ -ATOM CA CG2O2 0.90 ! O24 CA--OA2--CB--CZ CP -ATOM OA1 OG2D1 -0.63 ! || | \ __ / -ATOM OA2 OG302 -0.49 ! OH Me21 C22 C24 CM1 CC3 CD2--CE2 -ATOM CB CG321 -0.22 ! | \ / \ / \ / \ / \ -ATOM HB1 HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CG--OG1(-0.5) -ATOM HB2 HGA2 0.09 ! / \ | / | -ATOM CZ CG2R61 0.00 ! C11 C13---C17 OG2(-0.5) -ATOM CD1 CG2R61 -0.115 ! Me19 | | | -ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 -ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ / -ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15 -ATOM CE1 CG2R61 -0.115 ! | | | -ATOM HE1 HGR61 0.115 ! C3 C5 C7 -ATOM CE2 CG2R61 -0.115 ! / \ / \ / \ -ATOM HE2 HGR61 0.115 ! HO C4 C6 OH -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 ! Alpha-Benzyl Glutamic Acid CDCA Amide - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5276 110.26 -175.22 115.99 1.4474 -IC HB1 CB OA2 CA 1.1152 110.81 49.30 115.99 1.3364 -IC HB2 CB OA2 CA 1.1140 109.30 -69.99 115.99 1.3364 -IC CZ CB OA2 CA 1.5060 114.53 168.41 115.99 1.3364 -IC CD2 CZ CB OA2 1.4042 119.63 -39.76 114.53 1.4474 -IC CD1 CZ CB OA2 1.4055 120.89 141.67 114.53 1.4474 -IC CD1 CD2 *CZ CB 1.4055 119.47 -178.59 119.63 1.5060 -IC CD2 CZ CB HB1 1.4042 119.63 82.33 105.44 1.1152 -IC CD2 CZ CB HB2 1.4042 119.63 -161.94 108.22 1.1140 -IC CB CZ CD1 CE1 1.5060 120.89 178.93 120.21 1.4022 -IC CB CZ CD2 CE2 1.5060 119.63 -178.66 120.33 1.4001 -IC CZ CD1 CE1 CP 1.4055 120.21 -0.33 119.99 1.4018 -IC CD1 CE1 CP CE2 1.4022 119.99 0.00 119.98 1.4008 -IC CE1 CP CE2 CD2 1.4018 119.98 0.28 120.02 1.4001 -IC CE1 CZ *CD1 HD1 1.4022 120.21 179.92 119.72 1.0791 -IC CE2 CZ *CD2 HD2 1.4001 120.33 -179.34 119.97 1.0825 -IC CP CD1 *CE1 HE1 1.4018 119.99 -179.96 120.00 1.0797 -IC CP CD2 *CE2 HE2 1.4008 120.02 -179.26 119.27 1.0807 -IC CE1 CE2 *CP HP 1.4018 119.98 -179.91 119.82 1.0797 - -PRES GBGA 0.00 ! C9H9O2 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Gamma-Benzyl Glu Acid CDCA Amide -ATOM CC3 CG321 0.08 ! OA1(-0.5) -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2(-0.5) -ATOM CG CG2O2 0.90 ! || | -ATOM OG1 OG2D1 -0.63 ! OH Me21 C22 C24 CC1 CC3 CD1--CE1 -ATOM OG2 OG302 -0.49 ! | \ / \ / \ / \ / \ // \\ -ATOM CB CG321 -0.22 ! C12 Me18 C20 C23 NH CC2 CG--OG2--CB--CZ CP -ATOM HB1 HGA2 0.09 ! / \ | / || \ __ / -ATOM HB2 HGA2 0.09 ! C11 C13---C17 OG1 CD2--CE2 -ATOM CZ CG2R61 0.00 ! Me19 | | | -ATOM CD1 CG2R61 -0.115 ! C1 | C9 C14 C16 -ATOM HD1 HGR61 0.115 ! / \|/ \ / \ / -ATOM CD2 CG2R61 -0.115 ! C2 C10 C8 C15 -ATOM HD2 HGR61 0.115 ! | | | -ATOM CE1 CG2R61 -0.115 ! C3 C5 C7 -ATOM HE1 HGR61 0.115 ! / \ / \ / \ -ATOM CE2 CG2R61 -0.115 ! HO C4 C6 OH -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 ! Gamma-Benzyl Glutamic Acid CDCA Amide -ATOM HP HGR61 0.115 - -BOND OG2 CB -BOND CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CG OG2 OG1 CC3 -IMPR CG CC3 OG1 OG2 - -IC CC3 CG OG2 CB 1.5019 110.25 -178.87 116.50 1.4500 -IC HB1 CB OG2 CG 1.1166 111.80 -40.89 116.50 1.3367 -IC HB2 CB OG2 CG 1.1126 107.85 -156.53 116.50 1.3367 -IC CZ CB OG2 CG 1.5090 115.77 84.56 116.50 1.3367 -IC CD2 CZ CB OG2 1.4043 120.63 -105.67 115.77 1.4500 -IC CD1 CZ CB OG2 1.4036 119.72 73.22 115.77 1.4500 -IC CD1 CD2 *CZ CB 1.4036 119.63 178.88 120.63 1.5090 -IC CD2 CZ CB HB1 1.4043 120.63 21.27 108.88 1.1166 -IC CD2 CZ CB HB2 1.4043 120.63 134.60 106.33 1.1126 -IC CB CZ CD1 CE1 1.5090 119.72 -179.56 120.22 1.4014 -IC CB CZ CD2 CE2 1.5090 120.63 179.55 120.19 1.4015 -IC CZ CD1 CE1 CP 1.4036 120.22 0.20 119.95 1.4016 -IC CD1 CE1 CP CE2 1.4014 119.95 0.28 120.04 1.4017 -IC CE1 CP CE2 CD2 1.4016 120.04 -0.28 119.96 1.4015 -IC CE1 CZ *CD1 HD1 1.4014 120.22 179.19 119.50 1.0802 -IC CE2 CZ *CD2 HD2 1.4015 120.19 -178.97 119.56 1.0802 -IC CP CD1 *CE1 HE1 1.4016 119.95 179.43 119.88 1.0801 -IC CP CD2 *CE2 HE2 1.4017 119.96 -179.44 119.89 1.0800 -IC CE1 CE2 *CP HP 1.4016 120.04 -179.29 120.00 1.0800 - -PRES DBGA 0.00 ! C18H17O4 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Alpha,Gamma-Dibenzyl Glu Acid CDCA Amide - -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 ! OA1 CJ1--CK1 -ATOM CA CG2O2 0.90 ! || // \\ -ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH2(B)--CY CQ -ATOM OA2 OG302 -0.49 ! || | \ __ / -ATOM CB CG321 -0.22 ! OH Me21 C22 C24 CC1 CC3 CJ2--CK2 CD1--CE1 -ATOM HB1 HGA2 0.09 ! | \ / \ / \ / \ / \ // \\ -ATOM HB2 HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CG--OG2--CH2(N)--CZ CP -ATOM CY CG2R61 0.00 ! / \ | / || \ __ / -ATOM CJ1 CG2R61 -0.115 ! C11 C13---C17 OG1 CD2--CE2 -ATOM HJ1 HGR61 0.115 ! Me19 | | | -ATOM CJ2 CG2R61 -0.115 ! C1 | C9 C14 C16 -ATOM HJ2 HGR61 0.115 ! / \|/ \ / \ / -ATOM CK1 CG2R61 -0.115 ! C2 C10 C8 C15 -ATOM HK1 HGR61 0.115 ! | | | -ATOM CK2 CG2R61 -0.115 ! C3 C5 C7 -ATOM HK2 HGR61 0.115 ! / \ / \ / \ -ATOM CQ CG2R61 -0.115 ! HO C4 C6 OH -ATOM HQ HGR61 0.115 -ATOM CC3 CG321 0.08 ! Alpha,Gamma-Dibenzyl Glutamic Acid CDCA Amide -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 -ATOM CG CG2O2 0.90 -ATOM OG1 OG2D1 -0.63 -ATOM OG2 OG302 -0.49 -ATOM CN CG321 -0.22 -ATOM HN1 HGA2 0.09 -ATOM HN2 HGA2 0.09 -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND OG2 CN -BOND CN HN1 CN HN2 CN CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -DELETE IMPR CG OG2 OG1 CC3 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 OG1 OG2 - -IC CC1 CA OA2 CB 1.5206 108.90 105.00 116.86 1.4507 -IC HB1 CB OA2 CA 1.1132 108.27 147.25 116.86 1.3434 -IC HB2 CB OA2 CA 1.1177 112.85 31.14 116.86 1.3434 -IC CY CB OA2 CA 1.5069 114.70 -93.16 116.86 1.3434 -IC CJ2 CY CB OA2 1.4050 120.48 -91.04 114.70 1.4507 -IC CJ1 CY CB OA2 1.4039 119.88 87.42 114.70 1.4507 -IC CJ1 CJ2 *CY CB 1.4039 119.62 178.47 120.48 1.5069 -IC CJ2 CY CB HB1 1.4050 120.48 29.17 107.16 1.1132 -IC CJ2 CY CB HB2 1.4050 120.48 142.14 108.03 1.1177 -IC CB CY CJ1 CK1 1.5069 119.88 -178.91 120.21 1.4011 -IC CB CY CJ2 CK2 1.5069 120.48 178.97 120.16 1.4016 -IC CY CJ1 CK1 CQ 1.4039 120.21 0.12 119.97 1.4012 -IC CJ1 CK1 CQ CK2 1.4011 119.97 0.13 120.06 1.4013 -IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.07 119.97 1.4016 -IC CK1 CY *CJ1 HJ1 1.4011 120.21 179.67 119.77 1.0809 -IC CK2 CY *CJ2 HJ2 1.4016 120.16 179.94 119.94 1.0795 -IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.94 119.95 1.0807 -IC CQ CJ2 *CK2 HK2 1.4013 119.97 179.97 120.09 1.0805 -IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.96 120.02 1.0806 -IC CC3 CG OG2 CN 1.5035 108.85 -165.00 116.75 1.4498 -IC HN1 CN OG2 CG 1.1127 108.18 -45.00 116.75 1.3348 -IC HN2 CN OG2 CG 1.1172 112.24 75.00 116.75 1.3348 -IC CZ CN OG2 CG 1.5070 115.12 -165.00 116.75 1.3348 -IC CD2 CZ CN OG2 1.4041 120.43 180.00 115.12 1.4498 -IC CD1 CZ CN OG2 1.4041 119.89 0.00 115.12 1.4498 -IC CD1 CD2 *CZ CN 1.4041 119.66 178.41 120.43 1.5070 -IC CD2 CZ CN HB1 1.4041 120.43 -88.94 130.32 7.6318 -IC CD2 CZ CN HB2 1.4041 120.43 -83.96 118.87 8.2110 -IC CN CZ CD1 CE1 1.5070 119.89 -179.11 120.18 1.4013 -IC CN CZ CD2 CE2 1.5070 120.43 179.10 120.17 1.4013 -IC CZ CD1 CE1 CP 1.4041 120.18 0.23 119.96 1.4014 -IC CD1 CE1 CP CE2 1.4013 119.96 0.23 120.06 1.4014 -IC CE1 CP CE2 CD2 1.4014 120.06 -0.23 119.97 1.4013 -IC CE1 CZ *CD1 HD1 1.4013 120.18 179.46 119.82 1.0792 -IC CE2 CZ *CD2 HD2 1.4013 120.17 -179.25 119.77 1.0805 -IC CP CD1 *CE1 HE1 1.4014 119.96 179.64 120.04 1.0805 -IC CP CD2 *CE2 HE2 1.4014 119.97 -179.65 119.97 1.0805 -IC CE1 CE2 *CP HP 1.4014 120.06 -179.54 119.96 1.0805 - -PRES AL 1.00 ! C3H9N cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Lysine CDCA Amide - - ! OA1(-0.5) - ! | - ! O24 CA--OA2(-0.5) -DELETE ATOM CG ! || | -DELETE ATOM OG1 ! OH Me21 C22 C24 CC1 CC3 CC5 -DELETE ATOM OG2 ! | \ / \ / \ / \ / \ / \ -ATOM CC3 CG321 -0.18 ! C12 Me18 C20 C23 NH CC2 CC4 NH3(+1) -ATOM HC3A HGA2 0.09 ! / \ | / -ATOM HC3B HGA2 0.09 ! C11 C13---C17 -ATOM CC4 CG321 -0.18 ! Me19 | | | -ATOM HC4A HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HC4B HGA2 0.09 ! / \|/ \ / \ / -ATOM CC5 CG324 0.13 ! C2 C10 C8 C15 -ATOM HC5A HGA2 0.09 ! | | | -ATOM HC5B HGA2 0.09 ! C3 C5 C7 -ATOM NL NG3P3 -0.30 ! / \ / \ / \ -ATOM HL1 HGP2 0.33 ! HO C4 C6 OH -ATOM HL2 HGP2 0.33 -ATOM HL3 HGP2 0.33 ! Alpha Lysine CDCA Amide - -BOND CC3 CC4 CC4 HC4A CC4 HC4B -BOND CC4 CC5 CC5 HC5A CC5 HC5B -BOND CC5 NL NL HL1 NL HL2 NL HL3 - -IC CC1 CC2 CC3 CC4 1.5561 114.54 179.98 116.18 1.5479 -IC CC2 CC3 CC4 CC5 1.5463 116.18 -57.56 115.63 1.5430 -IC CC5 CC3 *CC4 HC4A 1.5430 115.63 -123.18 108.29 1.1129 -IC HC4A CC3 *CC4 HC4B 1.1129 108.29 -115.77 107.94 1.1143 -IC CC3 CC4 CC5 NL 1.5479 115.63 -52.00 111.91 1.4822 -IC NL CC4 *CC5 HC5A 1.4822 111.91 119.56 110.77 1.1051 -IC NL CC4 *CC5 HC5B 1.4822 111.91 -121.02 110.60 1.1019 -IC HL1 NL CC5 CC4 1.0369 112.46 -11.49 111.91 1.5430 -IC HL2 NL CC5 CC4 1.0708 105.60 100.09 111.91 1.5430 -IC HL3 NL CC5 CC4 1.0308 115.27 -141.75 111.91 1.5430 - -PRES ALME 1.00 ! C6H13NO2 cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) >> Alpha Lysine Methyl Ester CDCA Amide - -DELETE ATOM CG -DELETE ATOM OG1 -DELETE ATOM OG2 -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 ! OA1 -ATOM CA CG2O2 0.90 ! || -ATOM OA1 OG2D1 -0.63 ! O24 CA--OA2--CH3(M) -ATOM OA2 OG302 -0.49 ! || | -ATOM CM CG331 -0.31 ! OH Me21 C22 C24 CC1 CC3 CC5 -ATOM HM1 HGA3 0.09 ! | \ / \ / \ / \ / \ / \ -ATOM HM2 HGA3 0.09 ! C12 Me18 C20 C23 NH CC2 CC4 NH3(+1) -ATOM HM3 HGA3 0.09 ! / \ | / -ATOM CC3 CG321 -0.18 ! C11 C13---C17 -ATOM HC3A HGA2 0.09 ! Me19 | | | -ATOM HC3B HGA2 0.09 ! C1 | C9 C14 C16 -ATOM CC4 CG321 -0.18 ! / \|/ \ / \ / -ATOM HC4A HGA2 0.09 ! C2 C10 C8 C15 -ATOM HC4B HGA2 0.09 ! | | | -ATOM CC5 CG324 0.13 ! C3 C5 C7 -ATOM HC5A HGA2 0.09 ! / \ / \ / \ -ATOM HC5B HGA2 0.09 ! HO C4 C6 OH -ATOM NL NG3P3 -0.30 -ATOM HL1 HGP2 0.33 ! Alpha Lysine Methyl Ester CDCA Amide -ATOM HL2 HGP2 0.33 -ATOM HL3 HGP2 0.33 - -BOND OA2 CM CM HM1 CM HM2 CM HM3 -BOND CC3 CC4 CC4 HC4A CC4 HC4B -BOND CC4 CC5 CC5 HC5A CC5 HC5B -BOND CC5 NL NL HL1 NL HL2 NL HL3 -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CM 1.5257 109.81 -179.93 115.57 1.4395 -IC HM1 CM OA2 CA 1.1130 109.51 -178.65 115.57 1.3318 -IC HM2 CM OA2 CA 1.1137 111.53 62.15 115.57 1.3318 -IC HM3 CM OA2 CA 1.1147 111.32 -60.00 115.57 1.3318 -IC CC1 CC2 CC3 CC4 1.5577 114.43 -162.39 114.31 1.5433 -IC CC2 CC3 CC4 CC5 1.5429 114.31 -58.57 113.71 1.5434 -IC CC5 CC3 *CC4 HC4A 1.5434 113.71 -122.33 108.53 1.1138 -IC HC4A CC3 *CC4 HC4B 1.1138 108.53 -116.24 108.97 1.1147 -IC CC3 CC4 CC5 NL 1.5433 113.71 -46.10 111.29 1.4903 -IC NL CC4 *CC5 HC5A 1.4903 111.29 119.98 110.79 1.1033 -IC NL CC4 *CC5 HC5B 1.4903 111.29 -120.90 110.69 1.1030 -IC HL1 NL CC5 CC4 1.0382 110.29 -57.73 111.29 1.5434 -IC HL2 NL CC5 CC4 1.0532 109.68 61.17 111.29 1.5434 -IC HL3 NL CC5 CC4 1.0388 111.18 -179.42 111.29 1.5434 - - -!end bile acids, chayan, dec2006 - -!Bile acids and related compounds, chayan, may2007 -RESI BAB1 -1.00 ! C29H47N2O6 Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha -GROUP -ATOM C3 CG311 0.14 ! OG -ATOM O3 OG311 -0.65 ! || -ATOM H3' HGP1 0.42 ! CG--NT--HT2 -ATOM H3 HGA1 0.09 ! / HT1 -GROUP ! CC3 -ATOM C4 CG321 -0.18 ! \ -ATOM H4A HGA2 0.09 ! O24 CC2 -ATOM H4B HGA2 0.09 ! || / -GROUP ! H Me21 C22 C24 CC1 -ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ -ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) -GROUP ! / \ | / | -ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5) -ATOM H6A HGA2 0.09 ! Me19 | | | -ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C7 CG311 0.14 ! C2 C10 C8 C15 -ATOM O7 OG311 -0.65 ! | | | -ATOM H7' HGP1 0.42 ! C3 C5 C7 -ATOM H7 HGA1 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM C8 CG311 -0.09 -ATOM H8 HGA1 0.09 ! BAB1 -GROUP -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM C24 CG2O1 0.51 -ATOM O24 OG2D1 -0.51 -ATOM N NG2S1 -0.47 -ATOM HN HGP1 0.47 -GROUP -ATOM CC1 CG311 -0.19 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O3 0.62 -ATOM OA1 OG2D2 -0.76 -ATOM OA2 OG2D2 -0.76 -GROUP -ATOM CC2 CG321 -0.18 -ATOM HC2A HGA2 0.09 -ATOM HC2B HGA2 0.09 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 -GROUP -ATOM CG CG2O1 0.55 -ATOM OG OG2D1 -0.55 -ATOM NT NG2S2 -0.62 -ATOM HT1 HGP1 0.32 -ATOM HT2 HGP1 0.30 - -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7 C7 O7 O7 H7' -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 C24 C24 O24 -BOND C24 N N HN -BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 -BOND CC2 HC2A CC2 HC2B CC2 CC3 -BOND CC3 HC3A CC3 HC3B CC3 CG -BOND CG OG CG NT NT HT1 NT HT2 -IMPR C24 C23 N O24 -IMPR CA OA2 OA1 CC1 -IMPR CG CC3 NT OG - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -!ICs based on arbitrary CHARMM optimized structure -IC C1 C2 C3 C4 1.5325 111.68 -49.45 111.84 1.5383 -IC C2 C3 C4 C5 1.5339 111.84 43.93 115.68 1.5598 -IC C3 C4 C5 C6 1.5383 115.68 -175.10 109.02 1.5521 -IC C4 C5 C6 C7 1.5598 109.02 85.47 114.98 1.5441 -IC C5 C6 C7 C8 1.5521 114.98 39.04 113.05 1.5290 -IC C7 C8 C9 C10 1.5290 114.08 58.26 109.48 1.5439 -IC C8 C9 C10 C1 1.5323 109.48 179.67 111.99 1.5563 -IC C9 C10 C1 C2 1.5439 111.99 63.33 113.83 1.5325 -IC O3 C3 C4 C5 1.4163 109.09 162.18 115.68 1.5598 -IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163 -IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144 -IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 -IC C2 C3 O3 H3' 1.5339 107.07 70.05 104.87 0.9608 -IC C5 C3 *C4 H4A 1.5598 115.68 122.75 108.69 1.1111 -IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113 -IC C10 C4 *C5 H5 1.5279 114.70 116.72 105.03 1.1175 -IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113 -IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112 -IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137 -IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091 -IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113 -IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128 -IC C6 C7 C8 C14 1.5441 113.05 -166.95 108.56 1.5542 -IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.08 1.5323 -IC C7 C8 C14 C13 1.5290 108.56 -174.20 113.13 1.5425 -IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285 -IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435 -IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5533 -IC C17 C14 *C13 C12 1.5731 98.18 119.81 107.46 1.5340 -IC C14 C13 C12 C11 1.5425 107.46 55.26 111.18 1.5432 -IC C8 C6 *C7 O7 1.5290 113.05 -126.94 107.98 1.4218 -IC O7 C6 *C7 H7 1.4218 107.98 -113.62 107.19 1.1164 -IC C6 C7 O7 H7' 1.5441 107.98 177.77 105.26 0.9614 -IC C9 C7 *C8 H8 1.5323 114.08 122.47 107.18 1.1067 -IC C10 C8 *C9 H9 1.5439 109.48 -117.10 106.56 1.1138 -IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090 -IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111 -IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.88 1.1059 -IC H12A C13 *C12 H12B 1.1059 111.88 119.47 108.82 1.1125 -IC C13 C8 *C14 H14 1.5425 113.13 -118.30 108.46 1.1150 -IC C16 C14 *C15 H15A 1.5435 103.56 119.15 111.17 1.1002 -IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988 -IC C17 C15 *C16 H16A 1.5533 106.91 121.49 110.78 1.0992 -IC H16A C15 *C16 H16B 1.0992 110.78 117.20 110.97 1.0999 -IC C13 C16 *C17 H17 1.5731 98.41 -112.89 110.39 1.1009 -IC C12 C14 *C13 C18 1.5340 107.46 121.97 114.21 1.5526 -IC C14 C13 C18 H18A 1.5425 114.21 116.84 111.38 1.1064 -IC H18A C13 *C18 H18B 1.1064 111.38 119.04 110.59 1.1085 -IC H18A C13 *C18 H18C 1.1064 111.38 -120.17 111.91 1.1058 -IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 -IC C5 C10 C19 H19A 1.5279 109.53 5.08 111.17 1.1079 -IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1061 -IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093 -IC C13 C16 *C17 C20 1.5731 98.41 127.01 111.83 1.5649 -IC C16 C17 C20 C22 1.5533 111.83 71.96 108.75 1.5519 -IC C22 C17 *C20 C21 1.5519 108.75 122.38 112.90 1.5396 -IC C21 C17 *C20 H20 1.5396 112.90 120.78 108.89 1.1119 -IC C17 C20 C21 H21A 1.5649 112.90 71.88 110.45 1.1079 -IC H21A C20 *C21 H21B 1.1079 110.45 -121.55 110.43 1.1103 -IC H21A C20 *C21 H21C 1.1079 110.45 118.45 110.89 1.1089 -IC C17 C20 C22 C23 1.5649 108.75 -163.10 113.67 1.5524 -IC C23 C20 *C22 H22A 1.5524 113.67 119.92 108.15 1.1127 -IC H22A C20 *C22 H22B 1.1127 108.15 116.44 108.31 1.1133 -IC C20 C22 C23 C24 1.5519 113.67 176.63 114.01 1.5029 -IC C24 C22 *C23 H23A 1.5029 114.01 120.77 110.50 1.1097 -IC H23A C22 *C23 H23B 1.1097 110.50 118.82 109.42 1.1112 -IC C22 C23 C24 N 1.5524 114.01 0.05 116.58 1.3364 -IC N C23 *C24 O24 1.3364 116.58 -179.90 119.94 1.2265 -IC C23 C24 N CC1 1.5029 116.58 178.79 130.40 1.4446 -IC CC1 C24 *N HN 1.4446 130.40 -174.70 123.77 1.0138 -IC C24 N CC1 CA 1.3364 130.40 -170.40 102.83 1.5482 -IC CA N *CC1 HC1 1.5482 102.83 114.75 109.50 1.1102 -IC HC1 N *CC1 CC2 1.1102 109.50 123.68 113.47 1.5536 -IC N CC1 CA OA1 1.4446 102.83 178.79 119.90 1.2534 -IC OA1 CC1 *CA OA2 1.2534 119.90 177.56 115.53 1.2691 -IC N CC1 CC2 CC3 1.4446 113.47 60.10 115.05 1.5552 -IC CC3 CC1 *CC2 HC2A 1.5552 115.05 126.07 109.17 1.1118 -IC HC2A CC1 *CC2 HC2B 1.1118 109.17 114.51 106.60 1.1142 -IC CC1 CC2 CC3 CG 1.5536 115.05 107.73 115.32 1.5034 -IC CG CC2 *CC3 HC3A 1.5034 115.32 119.05 108.25 1.1125 -IC HC3A CC2 *CC3 HC3B 1.1125 108.25 117.32 110.47 1.1095 -IC CC2 CC3 CG NT 1.5552 115.32 -46.42 118.71 1.3503 -IC NT CC3 *CG OG 1.3503 118.71 -179.05 119.96 1.2327 -IC CC3 CG NT HT2 1.5034 118.71 -177.78 118.60 0.9905 -IC HT2 CG *NT HT1 0.9905 118.60 177.52 119.35 1.0169 - -PRES G4MP 1.00 ! C7H14N2O (01OH03), cacha -! This compund has 4-methylamine piperidine at gamma-position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 ! OG CG2--CG3 HG41 -ATOM OG OG2D1 -0.51 ! || / \ / -ATOM NT NG2S1 -0.47 ! CG---NT--CGT--CG1 NG4 (+) -ATOM HT1 HGP1 0.47 ! / HT1 \ / \ -GROUP ! CC3 CG6--CG5 HG42 -ATOM CGT CG321 -0.18 ! \ -ATOM HGT1 HGA2 0.09 ! O24 CC2 -ATOM HGT2 HGA2 0.09 ! || / -GROUP ! H Me21 C22 C24 CC1 -ATOM CG1 CG311 -0.09 ! | \ / \ / \ / \ -ATOM HG1 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) -GROUP ! / \ | / | -ATOM CG2 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5) -ATOM HG21 HGA2 0.09 ! Me19 | | | -ATOM HG22 HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CG3 CG324 0.20 ! C2 C10 C8 C15 -ATOM HG31 HGA2 0.09 ! | | | -ATOM HG32 HGA2 0.09 ! C3 C5 C7 -ATOM NG4 NG3P2 -0.40 ! / \ / \ / \ -ATOM HG41 HGP2 0.32 ! HO C4 C6 OH -ATOM HG42 HGP2 0.32 -ATOM CG5 CG324 0.20 ! G4MP (01OH03) -ATOM HG51 HGA2 0.09 -ATOM HG52 HGA2 0.09 -GROUP -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 NG4 -BOND NG4 HG41 NG4 HG42 NG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 - -IC OG CG NT CGT 1.2271 121.41 13.20 121.99 1.4538 -IC CG NT CGT HGT1 1.3456 121.99 88.64 107.55 1.1142 -IC HGT1 NT *CGT HGT2 1.1142 107.55 -116.19 111.07 1.1174 -IC HGT1 NT *CGT CG1 1.1142 107.55 121.44 115.04 1.5450 -IC NT CGT CG1 HG1 1.4538 115.04 77.21 107.27 1.1164 -IC HG1 CGT *CG1 CG2 1.1164 107.27 -117.50 111.92 1.5436 -IC HG1 CGT *CG1 CG6 1.1164 107.27 118.24 109.86 1.5466 -IC CGT CG1 CG2 CG3 1.5450 111.92 -173.65 113.31 1.5201 -IC CG3 CG1 *CG2 HG21 1.5201 113.31 123.02 108.94 1.1140 -IC CG3 CG1 *CG2 HG22 1.5201 113.31 -119.66 109.16 1.1145 -IC CG1 CG2 CG3 NG4 1.5436 113.31 55.01 108.23 1.5017 -IC NG4 CG2 *CG3 HG31 1.5017 108.23 116.95 112.61 1.1038 -IC NG4 CG2 *CG3 HG32 1.5017 108.23 -117.23 113.22 1.1028 -IC CG2 CG3 NG4 CG5 1.5201 108.23 -61.48 112.36 1.5048 -IC CG5 CG3 *NG4 HG41 1.5048 112.36 118.67 107.00 1.0106 -IC CG5 CG3 *NG4 HG42 1.5048 112.36 -125.21 110.67 1.0050 -IC CG3 NG4 CG5 CG6 1.5017 112.36 62.10 109.26 1.5264 -IC CG6 NG4 *CG5 HG51 1.5264 109.26 121.78 105.74 1.1029 -IC CG6 NG4 *CG5 HG52 1.5264 109.26 -121.65 105.59 1.1034 -IC CG5 CG1 *CG6 HG61 1.5264 111.91 -121.76 108.69 1.1133 -IC CG5 CG1 *CG6 HG62 1.5264 111.91 121.65 108.91 1.1129 - - -PRES G4MPAB 1.00 ! C16H22N2O3 (010203D), cacha -! This compound has 4-methylamine piperidine at gamma position -! and benzyl at alpha position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 ! OG CG2--CG3 HG41 -ATOM NT NG2S1 -0.47 ! || / \ / -ATOM HT1 HGP1 0.47 ! CG---NT--CGT--CG1 NG4 (+) -GROUP ! / HT1 \ / \ -ATOM CGT CG321 -0.18 ! CC3 CG6--CG5 HG42 -ATOM HGT1 HGA2 0.09 ! \ -ATOM HGT2 HGA2 0.09 ! O24 CC2 -GROUP ! || / -ATOM CG1 CG311 -0.09 ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM HG1 HGA1 0.09 ! | \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CA--OA2--CB--CZ CP -ATOM CG2 CG321 -0.18 ! / \ | / || \ __ / -ATOM HG21 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2 -ATOM HG22 HGA2 0.09 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CG3 CG324 0.20 ! / \|/ \ / \ / -ATOM HG31 HGA2 0.09 ! C2 C10 C8 C15 -ATOM HG32 HGA2 0.09 ! | | | -ATOM NG4 NG3P2 -0.40 ! C3 C5 C7 -ATOM HG41 HGP2 0.32 ! / \ / \ / \ -ATOM HG42 HGP2 0.32 ! HO C4 C6 OH -ATOM CG5 CG324 0.20 -ATOM HG51 HGA2 0.09 ! G4MPAB (010203D) -ATOM HG52 HGA2 0.09 -GROUP -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 NG4 -BOND NG4 HG41 NG4 HG42 NG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -BOND OA2 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5235 109.54 -176.41 116.53 1.4472 -IC CA OA2 CB HB1 1.3360 116.53 -64.48 110.30 1.1156 -IC CA OA2 CB CZ 1.3360 116.53 176.13 113.68 1.5063 -IC CA OA2 CB HB2 1.3360 116.53 54.52 110.72 1.1160 -IC OA2 CB CZ CD2 1.4472 113.68 -117.39 121.22 1.4060 -IC OA2 CB CZ CD1 1.4472 113.68 62.45 119.30 1.4048 -IC CD1 CD2 *CZ CB 1.4048 119.48 179.84 121.22 1.5063 -IC CD2 CZ CB HB1 1.4060 121.22 121.02 106.39 1.1156 -IC CD2 CZ CB HB2 1.4060 121.22 5.79 107.87 1.1160 -IC CB CZ CD1 CE1 1.5063 119.30 179.52 120.29 1.4015 -IC CB CZ CD2 CE2 1.5063 121.22 -179.50 120.19 1.4018 -IC CZ CD1 CE1 CP 1.4048 120.29 0.00 119.94 1.4007 -IC CD1 CE1 CP CE2 1.4015 119.94 0.62 120.09 1.4005 -IC CE1 CP CE2 CD2 1.4007 120.09 -0.61 120.00 1.4018 -IC CE1 CZ *CD1 HD1 1.4015 120.29 -179.48 119.81 1.0800 -IC CE2 CZ *CD2 HD2 1.4018 120.19 179.40 120.20 1.0796 -IC CP CD1 *CE1 HE1 1.4007 119.94 -179.57 120.13 1.0809 -IC CP CD2 *CE2 HE2 1.4005 120.00 179.35 120.25 1.0815 -IC CE1 CE2 *CP HP 1.4007 120.09 -179.52 119.77 1.0816 -IC OG CG NT CGT 1.2237 121.80 2.70 123.40 1.4463 -IC CG NT CGT HGT1 1.3437 123.40 165.76 109.15 1.1140 -IC HGT1 NT *CGT HGT2 1.1140 109.15 -116.48 109.48 1.1169 -IC HGT1 NT *CGT CG1 1.1140 109.15 121.76 113.44 1.5425 -IC NT CGT CG1 HG1 1.4463 113.44 57.56 106.98 1.1180 -IC HG1 CGT *CG1 CG2 1.1180 106.98 -118.28 112.49 1.5449 -IC HG1 CGT *CG1 CG6 1.1180 106.98 116.87 111.08 1.5446 -IC CGT CG1 CG2 CG3 1.5425 112.49 179.28 110.63 1.5296 -IC CG3 CG1 *CG2 HG21 1.5296 110.63 122.32 109.32 1.1119 -IC CG3 CG1 *CG2 HG22 1.5296 110.63 -120.00 109.52 1.1129 -IC CG1 CG2 CG3 NG4 1.5449 110.63 55.35 110.03 1.5090 -IC NG4 CG2 *CG3 HG31 1.5090 110.03 117.95 113.07 1.1028 -IC NG4 CG2 *CG3 HG32 1.5090 110.03 -117.03 112.44 1.1041 -IC CG2 CG3 NG4 CG5 1.5296 110.03 -57.44 113.44 1.5087 -IC CG5 CG3 *NG4 HG41 1.5087 113.44 120.02 108.22 1.0087 -IC CG5 CG3 *NG4 HG42 1.5087 113.44 -123.98 110.17 1.0071 -IC CG3 NG4 CG5 CG6 1.5090 113.44 57.59 109.66 1.5282 -IC CG6 NG4 *CG5 HG51 1.5282 109.66 122.28 105.76 1.1029 -IC CG6 NG4 *CG5 HG52 1.5282 109.66 -121.41 105.40 1.1040 -IC CG5 CG1 *CG6 HG61 1.5282 110.78 -122.43 109.37 1.1120 -IC CG5 CG1 *CG6 HG62 1.5282 110.78 120.30 108.99 1.1138 - -PRES G4P 1.00 ! C6H12N2O (01OH02), cacha -! This compound has 4-amine piperidine at gamma position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 ! OG CG2--CG3 HG41 -ATOM OG OG2D1 -0.51 ! || / \ / -ATOM NT NG2S1 -0.47 ! CG--NT--CG1 NG4 -ATOM HT1 HGP1 0.47 ! / HT1 \ / \ -GROUP ! CC3 CG6--CG5 HG42 -ATOM CG1 CG311 -0.09 ! \ -ATOM HG1 HGA1 0.09 ! O24 CC2 -GROUP ! || / -ATOM CG2 CG321 -0.18 ! H Me21 C22 C24 CC1 -ATOM HG21 HGA2 0.09 ! | \ / \ / \ / \ -ATOM HG22 HGA2 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) -GROUP ! / \ | / | -ATOM CG3 CG324 0.20 ! C11 C13---C17 OA2 (-0.5) -ATOM HG31 HGA2 0.09 ! Me19 | | | -ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM NG4 NG3P2 -0.40 ! / \|/ \ / \ / -ATOM HG41 HGP2 0.32 ! C2 C10 C8 C15 -ATOM HG42 HGP2 0.32 ! | | | -ATOM CG5 CG324 0.20 ! C3 C5 C7 -ATOM HG51 HGA2 0.09 ! / \ / \ / \ -ATOM HG52 HGA2 0.09 ! HO C4 C6 OH -GROUP -ATOM CG6 CG321 -0.18 ! G4P (01OH02) -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 - -BOND NT CG1 CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 NG4 -BOND NG4 HG41 NG4 HG42 NG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 - -IC OG CG NT CG1 1.2252 121.32 5.10 125.38 1.4376 -IC CG NT CG1 HG1 1.3388 125.38 -51.92 107.87 1.1178 -IC HG1 NT *CG1 CG2 1.1178 107.87 -118.28 109.63 1.5451 -IC HG1 NT *CG1 CG6 1.1178 107.87 120.36 111.16 1.5418 -IC NT CG1 CG2 CG3 1.4376 109.63 -92.37 112.88 1.5415 -IC CG3 CG1 *CG2 HG21 1.5415 112.88 121.50 108.63 1.1130 -IC CG3 CG1 *CG2 HG22 1.5415 112.88 -121.67 109.79 1.1112 -IC CG1 CG2 CG3 NG4 1.5451 112.88 27.90 112.58 1.5035 -IC NG4 CG2 *CG3 HG31 1.5035 112.58 118.55 112.20 1.1031 -IC NG4 CG2 *CG3 HG32 1.5035 112.58 -117.34 112.10 1.1033 -IC CG2 CG3 NG4 CG5 1.5415 112.58 -56.71 115.17 1.5102 -IC CG5 CG3 *NG4 HG41 1.5102 115.17 117.55 107.51 1.0298 -IC CG5 CG3 *NG4 HG42 1.5102 115.17 -129.75 113.29 1.0008 -IC CG3 NG4 CG5 CG6 1.5035 115.17 21.27 111.60 1.5345 -IC CG6 NG4 *CG5 HG51 1.5345 111.60 121.58 104.25 1.1051 -IC CG6 NG4 *CG5 HG52 1.5345 111.60 -123.20 105.77 1.1005 -IC CG5 CG1 *CG6 HG61 1.5345 110.88 -120.54 109.69 1.1126 -IC CG5 CG1 *CG6 HG62 1.5345 110.88 122.25 109.27 1.1110 - -PRES G4PAB 1.00 ! C15H20N2O3 (010202D), cacha -! This compound has 4-amine piperidine at gamma position -! and benzyl at alpha position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 ! OG CG2--CG3 HG41 -ATOM NT NG2S1 -0.47 ! || / \ / -ATOM HT1 HGP1 0.47 ! CG--NT--CG1 NG4 (+) -GROUP ! / HT1 \ / \ -ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 HG42 -ATOM HG1 HGA1 0.09 ! \ -GROUP ! O24 CC2 -ATOM CG2 CG321 -0.18 ! || / -ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CA--OA2--CB--CZ CP -ATOM CG3 CG324 0.20 ! / \ | / || \ __ / -ATOM HG31 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2 -ATOM HG32 HGA2 0.09 ! Me19 | | | -ATOM NG4 NG3P2 -0.40 ! C1 | C9 C14 C16 -ATOM HG41 HGP2 0.32 ! / \|/ \ / \ / -ATOM HG42 HGP2 0.32 ! C2 C10 C8 C15 -ATOM CG5 CG324 0.20 ! | | | -ATOM HG51 HGA2 0.09 ! C3 C5 C7 -ATOM HG52 HGA2 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 ! G4PAB (010202D) -ATOM HG62 HGA2 0.09 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CG1 CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 NG4 -BOND NG4 HG41 NG4 HG42 NG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -BOND OA2 CB -BOND CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5231 109.59 -176.73 116.72 1.4465 -IC HB1 CB OA2 CA 1.1156 110.71 55.90 116.72 1.3350 -IC HB2 CB OA2 CA 1.1156 110.36 -63.25 116.72 1.3350 -IC CZ CB OA2 CA 1.5059 113.59 177.35 116.72 1.3350 -IC CD2 CZ CB OA2 1.4060 121.17 -112.96 113.59 1.4465 -IC CD1 CZ CB OA2 1.4048 119.33 66.62 113.59 1.4465 -IC CD1 CD2 *CZ CB 1.4048 119.49 179.58 121.17 1.5059 -IC CD2 CZ CB HB1 1.4060 121.17 10.10 107.80 1.1156 -IC CD2 CZ CB HB2 1.4060 121.17 125.42 106.41 1.1156 -IC CB CZ CD1 CE1 1.5059 119.33 179.62 120.28 1.4015 -IC CB CZ CD2 CE2 1.5059 121.17 -179.61 120.18 1.4018 -IC CZ CD1 CE1 CP 1.4048 120.28 0.06 119.94 1.4006 -IC CD1 CE1 CP CE2 1.4015 119.94 0.67 120.09 1.4005 -IC CE1 CP CE2 CD2 1.4006 120.09 -0.65 120.00 1.4018 -IC CE1 CZ *CD1 HD1 1.4015 120.28 -179.55 119.88 1.0800 -IC CE2 CZ *CD2 HD2 1.4018 120.18 179.50 120.27 1.0795 -IC CP CD1 *CE1 HE1 1.4006 119.94 -179.64 120.14 1.0810 -IC CP CD2 *CE2 HE2 1.4005 120.00 179.44 120.29 1.0816 -IC CE1 CE2 *CP HP 1.4006 120.09 -179.41 119.77 1.0817 -IC OG CG NT CG1 1.2229 121.22 -0.98 123.49 1.4328 -IC CG NT CG1 HG1 1.3417 123.49 42.04 108.39 1.1209 -IC HG1 NT *CG1 CG2 1.1209 108.39 -119.14 110.90 1.5409 -IC HG1 NT *CG1 CG6 1.1209 108.39 118.05 110.60 1.5391 -IC NT CG1 CG2 CG3 1.4328 110.90 179.86 110.81 1.5271 -IC CG3 CG1 *CG2 HG21 1.5271 110.81 122.78 109.51 1.1117 -IC CG3 CG1 *CG2 HG22 1.5271 110.81 -120.05 109.07 1.1144 -IC CG1 CG2 CG3 NG4 1.5409 110.81 56.29 109.54 1.5089 -IC NG4 CG2 *CG3 HG31 1.5089 109.54 117.78 113.14 1.1028 -IC NG4 CG2 *CG3 HG32 1.5089 109.54 -116.99 112.54 1.1039 -IC CG2 CG3 NG4 CG5 1.5271 109.54 -57.03 113.50 1.5096 -IC CG5 CG3 *NG4 HG41 1.5096 113.50 120.09 108.06 1.0087 -IC CG5 CG3 *NG4 HG42 1.5096 113.50 -124.10 110.07 1.0071 -IC CG3 NG4 CG5 CG6 1.5089 113.50 56.82 110.03 1.5304 -IC CG6 NG4 *CG5 HG51 1.5304 110.03 122.41 105.69 1.1028 -IC CG6 NG4 *CG5 HG52 1.5304 110.03 -121.42 105.25 1.1040 -IC CG5 CG1 *CG6 HG61 1.5304 110.58 -122.01 109.49 1.1127 -IC CG5 CG1 *CG6 HG62 1.5304 110.58 120.54 109.24 1.1133 - -PRES G3PR 1.00 ! C6H12N2O (01OH04(R)), cacha ! Check IC table -! This compound has 3-amine piperidine at gamma position -! core residue Bile Acid Basic moiety 1 (BAB1) -! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 ! HG31 -ATOM OG OG2D1 -0.51 ! | -ATOM NT NG2S1 -0.47 ! OG CG2--NG3(+1)--HG32 -ATOM HT1 HGP1 0.47 ! || / \ -GROUP ! CG--NT--CG1 CG4 -ATOM CG1 CG311 -0.09 ! / HT1 \ / -ATOM HG1 HGA1 0.09 ! CC3 CG6--CG5 -GROUP ! \ -ATOM CG2 CG324 0.20 ! O24 CC2 -ATOM HG21 HGA2 0.09 ! || / -ATOM HG22 HGA2 0.09 ! H Me21 C22 C24 CC1 -ATOM NG3 NG3P2 -0.40 ! | \ / \ / \ / \ -ATOM HG31 HGP2 0.32 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) -ATOM HG32 HGP2 0.32 ! / \ | / | -ATOM CG4 CG324 0.20 ! C11 C13---C17 OA2 (-0.5) -ATOM HG41 HGA2 0.09 ! Me19 | | | -ATOM HG42 HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CG5 CG321 -0.18 ! C2 C10 C8 C15 -ATOM HG51 HGA2 0.09 ! | | | -ATOM HG52 HGA2 0.09 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CG6 CG321 -0.18 ! HO C4 C6 OH -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 ! G3PR (01OH04(R)) - -BOND NT CG1 -BOND CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG3 -BOND NG3 HG31 NG3 HG32 NG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 - -IC CC3 CG NT CG1 1.5047 118.90 -176.48 124.61 1.4438 -IC CG NT CG1 HG1 1.3378 124.61 -36.75 108.87 1.1179 -IC HG1 NT *CG1 CG2 1.1179 108.87 119.19 110.98 1.5420 ! for R config -IC HG1 NT *CG1 CG6 1.1179 108.87 -118.11 109.81 1.5506 ! for R config -IC NT CG1 CG2 NG3 1.4438 110.98 74.30 110.11 1.5058 ! for R config -IC NG3 CG1 *CG2 HG21 1.5058 110.11 118.33 113.56 1.0998 -IC NG3 CG1 *CG2 HG22 1.5058 110.11 -116.73 111.83 1.1032 -IC CG1 CG2 NG3 CG4 1.5420 110.11 58.73 115.65 1.5046 -IC CG4 CG2 *NG3 HG31 1.5046 115.65 131.36 112.19 1.0010 -IC CG4 CG2 *NG3 HG32 1.5046 115.65 -117.57 105.76 1.0308 -IC CG2 NG3 CG4 CG5 1.5058 115.65 -9.08 111.13 1.5355 -IC CG5 NG3 *CG4 HG41 1.5355 111.13 123.33 105.76 1.1009 -IC CG5 NG3 *CG4 HG42 1.5355 111.13 -121.08 104.21 1.1056 -IC NG3 CG4 CG5 CG6 1.5046 111.13 -47.06 110.56 1.5411 -IC CG6 CG4 *CG5 HG51 1.5411 110.56 122.13 110.68 1.1119 -IC CG6 CG4 *CG5 HG52 1.5411 110.56 -120.28 109.02 1.1129 -IC CG5 CG1 *CG6 HG61 1.5411 113.66 -123.82 109.48 1.1121 -IC CG5 CG1 *CG6 HG62 1.5411 113.66 119.91 108.64 1.1155 - -PRES G3PS 1.00 ! C6H12N2O (01OH04(S)), cacha ! Check IC table -! This compound has 3-amine piperidine at gamma position -! core residue Bile Acid Basic moiety 1 (BAB1) -! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 ! HG31 -ATOM OG OG2D1 -0.51 ! | -ATOM NT NG2S1 -0.47 ! OG CG2--NG3(+1)--HG32 -ATOM HT1 HGP1 0.47 ! || / \ -GROUP ! CG--NT--CG1 CG4 -ATOM CG1 CG311 -0.09 ! / HT1 \ / -ATOM HG1 HGA1 0.09 ! CC3 CG6--CG5 -GROUP ! \ -ATOM CG2 CG324 0.20 ! O24 CC2 -ATOM HG21 HGA2 0.09 ! || / -ATOM HG22 HGA2 0.09 ! H Me21 C22 C24 CC1 -ATOM NG3 NG3P2 -0.40 ! | \ / \ / \ / \ -ATOM HG31 HGP2 0.32 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) -ATOM HG32 HGP2 0.32 ! / \ | / | -ATOM CG4 CG324 0.20 ! C11 C13---C17 OA2 (-0.5) -ATOM HG41 HGA2 0.09 ! Me19 | | | -ATOM HG42 HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CG5 CG321 -0.18 ! C2 C10 C8 C15 -ATOM HG51 HGA2 0.09 ! | | | -ATOM HG52 HGA2 0.09 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CG6 CG321 -0.18 ! HO C4 C6 OH -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 ! G3PS (01OH04(S)) - -BOND NT CG1 -BOND CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG3 -BOND NG3 HG31 NG3 HG32 NG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 - -IC CC3 CG NT CG1 1.5067 118.82 -168.68 125.46 1.4406 -IC CG NT CG1 HG1 1.3336 125.46 -54.62 108.34 1.1153 -IC HG1 NT *CG1 CG2 1.1153 108.34 -120.60 110.10 1.5378 ! for S config -IC HG1 NT *CG1 CG6 1.1153 108.34 119.57 110.63 1.5471 ! for S config -IC NT CG1 CG2 NG3 1.4406 110.10 -175.03 112.25 1.5062 ! for S config -IC NG3 CG1 *CG2 HG21 1.5062 112.25 116.92 111.42 1.1050 -IC NG3 CG1 *CG2 HG22 1.5062 112.25 -120.00 112.62 1.1009 -IC CG1 CG2 NG3 CG4 1.5378 112.25 58.60 112.03 1.5047 -IC CG4 CG2 *NG3 HG31 1.5047 112.03 122.85 109.11 1.0062 -IC CG4 CG2 *NG3 HG32 1.5047 112.03 -120.61 108.23 1.0067 -IC CG2 NG3 CG4 CG5 1.5062 112.03 -59.03 109.25 1.5284 -IC CG5 NG3 *CG4 HG41 1.5284 109.25 120.95 105.28 1.1051 -IC CG5 NG3 *CG4 HG42 1.5284 109.25 -122.37 105.83 1.1021 -IC NG3 CG4 CG5 CG6 1.5047 109.25 57.37 110.27 1.5380 -IC CG6 CG4 *CG5 HG51 1.5380 110.27 120.37 109.44 1.1129 -IC CG6 CG4 *CG5 HG52 1.5380 110.27 -121.28 110.59 1.1129 -IC CG5 CG1 *CG6 HG61 1.5380 112.70 -121.55 108.33 1.1151 -IC CG5 CG1 *CG6 HG62 1.5380 112.70 122.04 109.35 1.1123 - -PRES G3PABR 1.00 ! C15H20N2O3 (010204(R)D), cacha ! check IC table -! This compound has 3-amine piperidine at gamma position -! and benzyl at alpha position -! core residue Bile Acid Basic moiety 1 (BAB1) -! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 ! HG31 -ATOM HT1 HGP1 0.47 ! | -GROUP ! OG CG2--NG3(+1)--HG32 -ATOM CG1 CG311 -0.09 ! || / \ -ATOM HG1 HGA1 0.09 ! CG---NT--CG1 CG4 -GROUP ! / HT1 \ / -ATOM CG2 CG324 0.20 ! CC3 CG6--CG5 -ATOM HG21 HGA2 0.09 ! \ -ATOM HG22 HGA2 0.09 ! O24 CC2 -ATOM NG3 NG3P2 -0.40 ! || / -ATOM HG31 HGP2 0.32 ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM HG32 HGP2 0.32 ! | \ / \ / \ / \ // \\ -ATOM CG4 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP -ATOM HG41 HGA2 0.09 ! / \ | / || \ __ / -ATOM HG42 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2 -GROUP ! Me19 | | | -ATOM CG5 CG321 -0.18 ! C1 | C9 C14 C16 -ATOM HG51 HGA2 0.09 ! / \|/ \ / \ / -ATOM HG52 HGA2 0.09 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM CG6 CG321 -0.18 ! C3 C5 C7 -ATOM HG61 HGA2 0.09 ! / \ / \ / \ -ATOM HG62 HGA2 0.09 ! HO C4 C6 OH -GROUP -ATOM CC1 CG311 0.17 ! G3PABR (010204(R)D) -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CG1 CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG3 -BOND NG3 HG31 NG3 HG32 NG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -BOND OA2 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5247 109.30 -176.15 116.76 1.4477 -IC HB1 CB OA2 CA 1.1153 110.11 -68.10 116.76 1.3346 -IC HB2 CB OA2 CA 1.1158 110.89 51.00 116.76 1.3346 -IC CZ CB OA2 CA 1.5068 113.78 172.70 116.76 1.3346 -IC CD2 CZ CB OA2 1.4048 119.29 56.49 113.78 1.4477 -IC CD1 CZ CB OA2 1.4063 121.26 -123.70 113.78 1.4477 -IC CD1 CD2 *CZ CB 1.4063 119.45 179.81 119.29 1.5068 -IC CD2 CZ CB HB1 1.4048 119.29 -64.86 106.30 1.1153 -IC CD2 CZ CB HB2 1.4048 119.29 179.89 107.79 1.1158 -IC CB CZ CD1 CE1 1.5068 121.26 -179.38 120.20 1.4018 -IC CB CZ CD2 CE2 1.5068 119.29 179.41 120.31 1.4014 -IC CZ CD1 CE1 CP 1.4063 120.20 0.03 120.00 1.4005 -IC CD1 CE1 CP CE2 1.4018 120.00 -0.52 120.09 1.4006 -IC CE1 CP CE2 CD2 1.4005 120.09 0.55 119.94 1.4014 -IC CE1 CZ *CD1 HD1 1.4018 120.20 179.30 120.24 1.0794 -IC CE2 CZ *CD2 HD2 1.4014 120.31 -179.45 119.81 1.0801 -IC CP CD1 *CE1 HE1 1.4005 120.00 179.28 120.29 1.0816 -IC CP CD2 *CE2 HE2 1.4006 119.94 -179.51 120.12 1.0810 -IC CE1 CE2 *CP HP 1.4005 120.09 179.59 120.13 1.0815 -IC CC3 CG NT CG1 1.5011 116.88 179.73 129.61 1.4554 -IC CG NT CG1 HG1 1.3471 129.61 -155.34 103.59 1.1192 -IC HG1 NT *CG1 CG2 1.1192 103.59 116.28 117.90 1.5488 ! for R config -IC HG1 NT *CG1 CG6 1.1192 103.59 -114.20 112.24 1.5460 ! for R config -IC NT CG1 CG2 NG3 1.4554 117.90 78.28 110.69 1.5102 ! for R config -IC NG3 CG1 *CG2 HG21 1.5102 110.69 116.99 112.30 1.1021 -IC NG3 CG1 *CG2 HG22 1.5102 110.69 -118.04 112.47 1.1014 -IC CG1 CG2 NG3 CG4 1.5488 110.69 56.48 114.54 1.5050 -IC CG4 CG2 *NG3 HG31 1.5050 114.54 128.88 111.74 1.0037 -IC CG4 CG2 *NG3 HG32 1.5050 114.54 -116.54 104.32 1.0232 -IC CG2 NG3 CG4 CG5 1.5102 114.54 -57.39 109.28 1.5325 -IC CG5 NG3 *CG4 HG41 1.5325 109.28 121.77 105.46 1.1028 -IC CG5 NG3 *CG4 HG42 1.5325 109.28 -121.69 105.58 1.1031 -IC NG3 CG4 CG5 CG6 1.5050 109.28 55.18 111.03 1.5405 -IC CG6 CG4 *CG5 HG51 1.5405 111.03 121.20 109.59 1.1130 -IC CG6 CG4 *CG5 HG52 1.5405 111.03 -121.12 109.77 1.1134 -IC CG5 CG1 *CG6 HG61 1.5405 112.67 -120.64 108.98 1.1142 -IC CG5 CG1 *CG6 HG62 1.5405 112.67 122.50 109.46 1.1133 - -PRES G3PABS 1.00 ! C15H20N2O3 (010204(S)D), cacha ! check IC table -! This compound has 3-amine piperidine at gamma position -! and benzyl at alpha position -! core residue Bile Acid Basic moiety 1 (BAB1) -! Relative position of CG2 and CG6 wrt CG1 dictates (R/S) configuration -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 ! HG31 -ATOM HT1 HGP1 0.47 ! | -GROUP ! OG CG2--NG3(+1)--HG32 -ATOM CG1 CG311 -0.09 ! || / \ -ATOM HG1 HGA1 0.09 ! CG---NT--CG1 CG4 -GROUP ! / HT1 \ / -ATOM CG2 CG324 0.20 ! CC3 CG6--CG5 -ATOM HG21 HGA2 0.09 ! \ -ATOM HG22 HGA2 0.09 ! O24 CC2 -ATOM NG3 NG3P2 -0.40 ! || / -ATOM HG31 HGP2 0.32 ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM HG32 HGP2 0.32 ! | \ / \ / \ / \ // \\ -ATOM CG4 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP -ATOM HG41 HGA2 0.09 ! / \ | / || \ __ / -ATOM HG42 HGA2 0.09 ! C11 C13---C17 OA1 CD2--CE2 -GROUP ! Me19 | | | -ATOM CG5 CG321 -0.18 ! C1 | C9 C14 C16 -ATOM HG51 HGA2 0.09 ! / \|/ \ / \ / -ATOM HG52 HGA2 0.09 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM CG6 CG321 -0.18 ! C3 C5 C7 -ATOM HG61 HGA2 0.09 ! / \ / \ / \ -ATOM HG62 HGA2 0.09 ! HO C4 C6 OH -GROUP -ATOM CC1 CG311 0.17 ! G3PABS (010204(R)D) -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CG1 CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG3 -BOND NG3 HG31 NG3 HG32 NG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -BOND OA2 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5355 110.33 173.10 116.65 1.4498 -IC HB1 CB OA2 CA 1.1133 107.66 -159.94 116.65 1.3360 -IC HB2 CB OA2 CA 1.1172 110.84 -45.26 116.65 1.3360 -IC CZ CB OA2 CA 1.5124 117.67 81.14 116.65 1.3360 -IC CD2 CZ CB OA2 1.4046 119.99 -124.81 117.67 1.4498 -IC CD1 CZ CB OA2 1.4055 120.38 59.26 117.67 1.4498 -IC CD1 CD2 *CZ CB 1.4055 119.50 -175.97 119.99 1.5124 -IC CD2 CZ CB HB1 1.4046 119.99 115.14 105.50 1.1133 -IC CD2 CZ CB HB2 1.4046 119.99 2.48 109.03 1.1172 -IC CB CZ CD1 CE1 1.5124 120.38 174.84 120.09 1.4034 -IC CB CZ CD2 CE2 1.5124 119.99 -174.60 120.33 1.4000 -IC CZ CD1 CE1 CP 1.4055 120.09 0.17 120.04 1.4001 -IC CD1 CE1 CP CE2 1.4034 120.04 0.53 120.04 1.4004 -IC CE1 CP CE2 CD2 1.4001 120.04 -0.28 119.98 1.4000 -IC CE1 CZ *CD1 HD1 1.4034 120.09 -177.48 119.41 1.0806 -IC CE2 CZ *CD2 HD2 1.4000 120.33 177.84 119.72 1.0808 -IC CP CD1 *CE1 HE1 1.4001 120.04 -177.24 120.45 1.0791 -IC CP CD2 *CE2 HE2 1.4004 119.98 178.76 119.77 1.0812 -IC CE1 CE2 *CP HP 1.4001 120.04 178.32 119.79 1.0802 -IC CC3 CG NT CG1 1.4955 118.65 -174.99 125.29 1.4513 -IC CG NT CG1 HG1 1.3420 125.29 72.25 106.27 1.1180 -IC HG1 NT *CG1 CG2 1.1180 106.27 -120.59 116.06 1.5481 ! for S config -IC HG1 NT *CG1 CG6 1.1180 106.27 116.21 109.65 1.5438 ! for S config -IC NT CG1 CG2 NG3 1.4513 116.06 -178.87 111.82 1.5083 ! for S config -IC NG3 CG1 *CG2 HG21 1.5083 111.82 118.34 112.32 1.1010 -IC NG3 CG1 *CG2 HG22 1.5083 111.82 -117.38 113.04 1.1005 -IC CG1 CG2 NG3 CG4 1.5481 111.82 58.07 113.36 1.5025 -IC CG4 CG2 *NG3 HG31 1.5025 113.36 123.57 108.79 1.0183 -IC CG4 CG2 *NG3 HG32 1.5025 113.36 -121.13 108.70 1.0090 -IC CG2 NG3 CG4 CG5 1.5083 113.36 -55.74 109.81 1.5325 -IC CG5 NG3 *CG4 HG41 1.5325 109.81 121.56 105.19 1.1030 -IC CG5 NG3 *CG4 HG42 1.5325 109.81 -122.34 105.61 1.1031 -IC NG3 CG4 CG5 CG6 1.5025 109.81 53.37 112.00 1.5423 -IC CG6 CG4 *CG5 HG51 1.5423 112.00 121.73 109.45 1.1131 -IC CG6 CG4 *CG5 HG52 1.5423 112.00 -121.07 109.56 1.1110 -IC CG5 CG1 *CG6 HG61 1.5423 112.61 -121.49 109.20 1.1133 -IC CG5 CG1 *CG6 HG62 1.5423 112.61 121.00 109.29 1.1144 - -!end bile acids, chayan, may2007 - -!fatty acid binding protein inhibitors, chayan, may2007 -RESI FBIB -1.00 ! C12H15O3 Fatty acid Binding protein Inhibitor B, cacha -! This is a phenyl derivative having -! dimethyl at 2 and ethyl acetate at 4 position -GROUP -ATOM CG CG2R61 0.00 ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 ! (-0.5)OD1 HA1 HB1 CD1--CE1 -ATOM HD1 HGR61 0.115 ! \ | | // \\ -GROUP ! CD--CA--CB--CG CZ--OH -ATOM CD2 CG2R61 -0.115 ! / | | \ __ / \ -ATOM HD2 HGR61 0.115 ! (-0.5)OD2 HA2 HB2 CD2--CE2 HH -GROUP ! | | -ATOM CE1 CG2R61 -0.115 ! HD2 CC--C1(Me) -ATOM HE1 HGR61 0.115 ! | -GROUP ! C2(Me) -ATOM CE2 CG2R61 0.00 -GROUP ! COMPOUND "FBIB" -ATOM CC CG311 -0.09 -ATOM HC HGA1 0.09 -ATOM C1 CG331 -0.27 -ATOM H1A HGA3 0.09 -ATOM H1B HGA3 0.09 -ATOM H1C HGA3 0.09 -ATOM C2 CG331 -0.27 -ATOM H2A HGA3 0.09 -ATOM H2B HGA3 0.09 -ATOM H2C HGA3 0.09 -GROUP -ATOM CZ CG2R61 0.11 -ATOM OH OG311 -0.53 -ATOM HH HGP1 0.42 -GROUP -ATOM CB CG321 -0.18 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CA CG321 -0.28 -ATOM HA1 HGA2 0.09 -ATOM HA2 HGA2 0.09 -ATOM CD CG2O3 0.62 -ATOM OD1 OG2D2 -0.76 -ATOM OD2 OG2D2 -0.76 - -BOND CG CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CZ -BOND CG CD2 CD2 HD2 CD2 CE2 CE2 CC CE2 CZ -BOND CG CB CB HB1 CB HB2 CB CA -BOND CA HA1 CA HA2 CA CD CD OD1 CD OD2 -BOND CC HC CC C1 CC C2 -BOND C1 H1A C1 H1B C1 H1C -BOND C2 H2A C2 H2B C2 H2C -BOND CZ OH OH HH -IMPR CD OD2 OD1 CA - -IC CG CD1 CE1 CZ 1.4003 119.98 -0.26 120.25 1.3984 -IC CD1 CE1 CZ CE2 1.4003 120.25 -0.01 120.56 1.4166 -IC CE1 CZ CE2 CD2 1.3984 120.56 0.13 118.30 1.4085 -IC CD1 CD2 *CG CB 1.4003 119.77 -179.27 119.58 1.5048 -IC CE1 CG *CD1 HD1 1.4003 119.98 -179.56 119.47 1.0801 -IC CE2 CG *CD2 HD2 1.4085 121.14 179.42 118.28 1.0793 -IC CZ CD1 *CE1 HE1 1.3984 120.25 -179.58 119.97 1.0797 -IC CZ CD2 *CE2 CC 1.4166 118.30 179.70 119.43 1.5244 -IC CD2 CE2 CC C1 1.4085 119.43 -61.92 108.96 1.5426 -IC C1 CE2 *CC C2 1.5426 108.96 122.45 109.20 1.5429 -IC C1 CE2 *CC HC 1.5426 108.96 -118.75 112.03 1.1131 -IC CE2 CC C1 H1A 1.5244 108.96 -177.62 110.22 1.1101 -IC H1A CC *C1 H1B 1.1101 110.22 120.09 110.82 1.1111 -IC H1A CC *C1 H1C 1.1101 110.22 -119.54 111.08 1.1110 -IC CE2 CC C2 H2A 1.5244 109.20 177.34 110.11 1.1103 -IC H2A CC *C2 H2B 1.1103 110.11 119.41 111.04 1.1107 -IC H2A CC *C2 H2C 1.1103 110.11 -120.01 110.78 1.1110 -IC CE1 CE2 *CZ OH 1.3984 120.56 179.54 121.85 1.4123 -IC CE1 CZ OH HH 1.3984 117.60 176.63 106.54 0.9574 -IC CD2 CG CB HB1 1.4003 119.58 -159.98 109.56 1.1132 -IC CD2 CG CB HB2 1.4003 119.58 -41.93 108.74 1.1119 -IC CD2 CG CB CA 1.4003 119.58 79.08 109.99 1.5472 -IC CG CB CA HA1 1.5048 109.99 61.87 110.80 1.1089 -IC CG CB CA HA2 1.5048 109.99 -59.13 110.94 1.1090 -IC CG CB CA CD 1.5048 109.99 -179.13 111.18 1.5290 -IC CB CA CD OD1 1.5472 111.18 124.07 117.29 1.2587 -IC OD1 CA *CD OD2 1.2587 117.29 167.13 117.17 1.2586 - -PRES FBIA 0.00 ! CH3 Fatty acid Binding protein Inhibitor A, cacha -! This is a phenyl derivative having -! methyl at 2 and ethyl acetate at 4 position -! patch combination: -! core residue Compound "FBIB" >> Compound "FBIA" - -DELETE ATOM CC ! HD1 HE1 -DELETE ATOM HC ! | | -DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1 -DELETE ATOM H1A ! \ | | // \\ -DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH -DELETE ATOM H1C ! / | | \ __ / \ -DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 HH -DELETE ATOM H2A ! | | -DELETE ATOM H2B ! HD2 CM(Me) -DELETE ATOM H2C -GROUP ! COMPOUND "FBIA" -ATOM CM CG331 -0.27 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 - -BOND CE2 CM CM HM1 CM HM2 CM HM3 - -IC CZ CD2 *CE2 CM 1.4166 118.30 179.70 119.43 1.5244 -IC CD2 CE2 CM HM1 1.4085 119.43 -118.92 108.96 1.1426 -IC HM1 CE2 *CM HM2 1.1426 108.96 122.45 109.20 1.1429 -IC HM1 CE2 *CM HM3 1.1426 108.96 -118.75 112.03 1.1131 - -!PRES FBICR 0.00 ! Fatty acid Binding protein Inhibitor, R-isomer, cacha -PRES FBICS 0.00 ! C2H5 Fatty acid Binding protein Inhibitor, S-isomer, cacha -! This is a phenyl derivative having -! 2-methyl ethyl acetate at 4 position -! core residue "FBIB" >> Compound "FBICR" or Compound "FBICS" -! Orientation of the methyl group on ehtyl acetate dictates R/S configuration -! Specific configuration can be obtained by commenting/uncommenting corresponding IC values -! as described in the IC table -DELETE ATOM CB ! HD1 HE1 -DELETE ATOM HB1 ! | | -DELETE ATOM HB2 ! (-0.5)OD1 HA1 CM CD1--CE1 -DELETE ATOM CC ! \ | | // \\ -DELETE ATOM HC ! CD--CA--CBA--CG CZ--OH -DELETE ATOM C1 ! / | | \ __ / \ -DELETE ATOM H1A ! (-0.5)OD2 HA2 HBA CD2--CE2 HH -DELETE ATOM H1B ! | | -DELETE ATOM H1C ! HD2 HE2 -DELETE ATOM C2 -DELETE ATOM H2A ! COMPOUND "FBICR" OR "FBICS" -DELETE ATOM H2B -DELETE ATOM H2C -GROUP -ATOM HE2 HGR61 0.00 -GROUP -ATOM CBA CG311 -0.09 -ATOM HBA HGA1 0.09 -ATOM CM CG331 -0.27 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 - -BOND CE2 HE2 -BOND CG CBA CBA HBA CBA CM CM HM1 CM HM2 CM HM3 -BOND CBA CA - -IC CZ CD2 *CE2 HE2 1.4028 119.93 -179.94 119.66 1.0804 -IC CD1 CD2 *CG CBA 1.4029 119.56 179.52 120.59 1.4978 -!IC CD2 CG CBA CM 1.4036 120.59 178.00 110.88 1.1144 ! for r-isomer -!IC CD2 CG CBA HBA 1.4036 120.59 -60.83 109.72 1.5424 ! for r-isomer -IC CD2 CG CBA CM 1.4036 120.59 -60.83 109.72 1.5424 ! for s-isomer -IC CD2 CG CBA HBA 1.4036 120.59 178.00 110.88 1.1144 ! for s-isomer -IC CG CBA CM HM1 1.4978 109.72 65.78 111.17 1.1093 -IC HM1 CBA *CM HM2 1.1093 111.17 120.55 110.04 1.1140 -IC HM1 CBA *CM HM3 1.1093 111.17 -120.83 110.06 1.1096 -!End fatty acid binding protein inhibitors, chayan, may2007 - -RESI 2PDO 0.000 ! C4H7NO 2-pyrrolidinone, kevo -GROUP -ATOM N1 NG2R53 -0.58 -ATOM H1 HGP1 0.36 -ATOM C2 CG2R53 0.30 ! H32 H42 -ATOM O2 OG2D1 -0.49 ! \ / -ATOM C3 CG3C52 -0.01 ! H31--C3----C4--H41 -ATOM H31 HGA2 0.09 ! | | -ATOM H32 HGA2 0.09 ! C2 C5--H51 -ATOM C4 CG3C52 -0.19 ! // \ / \ -ATOM H41 HGA2 0.09 ! O2 N1 H52 -ATOM H42 HGA2 0.09 ! | -ATOM C5 CG3C52 0.07 ! H1 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND N1 H1 C2 O2 C3 H31 C3 H32 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 -IMPR C2 C3 N1 O2 -IC C5 N1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C2 C3 C4 0.0000 0.00 15.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 200.00 0.00 0.0000 -IC C3 N1 *C2 O2 0.0000 0.00 181.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 - -!Acyclic ethers from top_all27_carb_jul2o.inp -RESI DMEE 0.0000 ! C2H6O Dimethylether, viv 2006 -GROUP -ATOM C1 CG331 -0.10 ! H12 H32 -ATOM H11 HGA3 0.09 ! | | -ATOM H12 HGA3 0.09 ! H11--C1---O2---C3--H31 -ATOM H13 HGA3 0.09 ! | | -ATOM O2 OG301 -0.34 ! H13 H33 -ATOM C3 CG331 -0.10 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND C1 O2 O2 C3 -BOND C1 H11 C1 H12 C1 H13 -BOND C3 H31 C3 H32 C3 H33 -IC C1 O2 C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC H31 O2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC H31 O2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 - -RESI METE 0.0000 ! C3H8O Methyl ethyl ether, viv 2006 -GROUP -ATOM C1 CG331 -0.27 ! H12 H21 H42 -ATOM H11 HGA3 0.09 ! | | | -ATOM H12 HGA3 0.09 ! H11--C1---C2---O3---C4--H41 -ATOM H13 HGA3 0.09 ! | | | -GROUP ! H13 H22 H43 -ATOM C2 CG321 -0.01 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM O3 OG301 -0.34 -ATOM C4 CG331 -0.10 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 C2 C2 O3 O3 C4 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 -BOND C4 H41 C4 H42 C4 H43 -IC C4 O3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC H41 O3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 O3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 -IC O3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 - -RESI DETE 0.0000 ! C4H10O Diethylether, viv 2006 -GROUP -ATOM C1 CG331 -0.27 ! H11 H21 H41 H51 -ATOM H11 HGA3 0.09 ! | | | | -ATOM H12 HGA3 0.09 ! H13--C1---C2---O3---C4---C5--H53 -ATOM H13 HGA3 0.09 ! | | | | -GROUP ! H12 H22 H42 H52 -ATOM C2 CG321 -0.01 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM O3 OG301 -0.34 -ATOM C4 CG321 -0.01 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 - -BOND C1 C2 C2 O3 O3 C4 C4 C5 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 -BOND C4 H41 C4 H42 -BOND C5 H51 C5 H52 C5 H53 -IC C1 C2 O3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C2 O3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H11 C1 C2 O3 0.0000 0.00 180.00 0.00 0.0000 -IC O3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 O3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 O3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC O3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC H51 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 -IC H51 C4 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000 - -RESI DME 0.0000 ! C4H10O2 Dimethoxyethane, adm jr. -GROUP -ATOM C1 CG331 -0.10 ! H12 H11 -ATOM H11 HGA3 0.09 ! \ / -ATOM H12 HGA3 0.09 ! H13-C1 H31 H32 H61 H62 -ATOM H13 HGA3 0.09 ! \ \ / \ / -ATOM O2 OG301 -0.34 ! O2--C3 C6-H63 -ATOM C3 CG321 -0.01 ! \ / -ATOM H31 HGA2 0.09 ! H41-C4-O5 -ATOM H32 HGA2 0.09 ! | -GROUP ! H42 -ATOM C4 CG321 -0.01 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -ATOM O5 OG301 -0.34 -ATOM C6 CG331 -0.10 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 -BOND C1 O2 O2 C3 -BOND C3 H31 C3 H32 C3 C4 -BOND C4 H41 C4 H42 -BOND C4 O5 O5 C6 -BOND C6 H61 C6 H62 C6 H63 -IC C1 O2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H11 C1 O2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C4 O2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 O2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 !corrected by kevo -IC O2 C3 C4 O5 0.0000 0.00 180.00 0.00 0.0000 -IC O5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC O5 C3 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 !corrected by kevo -IC C3 C4 O5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C4 O5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 -IC H61 O5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 -IC H61 O5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 - -RESI MPRE 0.0000 ! C4H10O Methyl Propyl Ether, 9/29/06 viv -GROUP -ATOM C1 CG331 -0.10 ! H11 H31 H41 H51 -ATOM H11 HGA3 0.09 ! | | | | -ATOM H12 HGA3 0.09 ! H11 - C1 - O2 - C3 - C4 - C5 - H53 -ATOM H13 HGA3 0.09 ! | | | | -ATOM O2 OG301 -0.34 ! H12 H32 H42 H52 -ATOM C3 CG321 -0.01 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 C1 O2 -BOND O2 C3 C3 H31 C3 H32 C3 C4 -BOND C4 H41 C4 H42 C4 C5 -BOND C5 H51 C5 H52 C5 H53 -IC O2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C3 O2 C1 0.0000 0.00 180.00 0.00 0.0000 -IC O2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC O2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C4 C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC C4 H51 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 -IC C4 H51 *C5 H53 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 - -RESI MBUE 0.0000 ! C5H12O Methyl Butyl Ether, 9/30/06 viv -GROUP -ATOM C1 CG331 -0.10 ! H11 H31 H41 H51 H6A -ATOM H11 HGA3 0.09 ! | | | | | -ATOM H12 HGA3 0.09 ! H11 - C1 - O2 - C3 - C4 - C5 - C6 - H6C -ATOM H13 HGA3 0.09 ! | | | | | -ATOM O2 OG301 -0.34 ! H12 H32 H42 H52 H6B -ATOM C3 CG321 -0.01 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG321 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -GROUP -ATOM C6 CG331 -0.27 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 C1 O2 -BOND O2 C3 C3 H31 C3 H32 C3 C4 -BOND C4 H41 C4 H42 C4 C5 -BOND C5 H51 C5 H52 C5 C6 -BOND C6 H61 C6 H62 C6 H63 -IC O2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C3 O2 C1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC O2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC O2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 -IC C5 H61 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 -IC C5 H61 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 O2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 O2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 - -RESI EPRE 0.0000 ! C5H12O Ethyl propyl ether, viv 9/30/06 -GROUP -ATOM C1 CG331 -0.27 ! H11 H21 H41 H51 H61 -ATOM H11 HGA3 0.09 ! | | | | | -ATOM H12 HGA3 0.09 ! H13 - C1 - C2 - O3 - C4 - C5 - C6 - H63 -ATOM H13 HGA3 0.09 ! | | | | | -GROUP ! H12 H22 H42 H52 H62 -ATOM C2 CG321 -0.01 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM O3 OG301 -0.34 -ATOM C4 CG321 -0.01 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG321 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -GROUP -ATOM C6 CG331 -0.27 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND C1 C2 C2 O3 O3 C4 -BOND C4 C5 C5 C6 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 -BOND C4 H41 C4 H42 -BOND C5 H51 C5 H52 -BOND C6 H61 C6 H62 C6 H63 -IC C2 O3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C4 O3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 -IC O3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC O3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC O3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 -IC C5 H61 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 -IC C5 H61 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 -IC O3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 - -!<<<<<<<<<<<>>>>>>>>>>> -DECL -C2 -DECL -O1 -DECL +C1 -AUTOGENERATE ANGLE DIHE -DEFAULT FIRST HYD1 LAST HYD2 - -RESI PEGM 0.0000 ! C2H4O Peg monomer for polymer construction, viv Nov 2006 -GROUP -ATOM C1 CG321 -0.01 -ATOM H12 HGA2 0.09 ! H11 H21 -ATOM H11 HGA2 0.09 ! | | -ATOM O1 OG301 -0.34 ! (-C2) - C1 - O1 - C2 - -ATOM C2 CG321 -0.01 ! | | -ATOM H21 HGA2 0.09 ! H12 H22 -ATOM H22 HGA2 0.09 - -BOND C1 H11 C1 H12 C1 O1 -BOND O1 C2 C2 H21 C2 H22 -BOND C1 -C2 -IC -O1 -C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000 -IC -C2 C1 O1 C2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O1 C2 +C1 0.0000 0.00 180.00 0.00 0.0000 -IC -C2 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC -C2 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 +C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O1 +C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 - -PRES HYD1 0.1700 ! CH3 Complete terminal methyl group adjacent to OCE -ATOM H13 HGA3 0.09 -ATOM C1 CG331 -0.10 ! H13 - -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 - -BOND H13 C1 -IC C2 O1 C1 H13 0.0000 0.00 180.00 0.00 0.0000 -IC H13 O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC H13 O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 - -PRES HYD2 0.1700 ! CH3 Complete terminal methyl group adjacent to OCE -ATOM H23 HGA3 0.09 -ATOM C2 CG331 -0.10 ! H23 - -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 - -BOND H23 C2 -IC C1 O1 C2 H23 0.0000 0.00 180.00 0.00 0.0000 -IC O1 H23 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O1 H23 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 - -PRES MET1 0.0000 ! CH3 Append terminal methyl group adjacent to CH2 - ! HE2 -ATOM CE CG331 -0.27 ! | -ATOM HE1 HGA3 0.09 ! HE3 - CE - -ATOM HE2 HGA3 0.09 ! | -ATOM HE3 HGA3 0.09 ! HE1 - -BOND CE C1 CE HE1 CE HE2 CE HE3 -IC C2 O1 C1 CE 0.0000 0.00 180.00 0.00 0.0000 -IC CE O1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC CE O1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 C1 CE HE3 0.0000 0.00 180.00 0.00 0.0000 -IC HE3 C1 *CE HE1 0.0000 0.00 120.00 0.00 0.0000 -IC HE3 C1 *CE HE2 0.0000 0.00 -120.00 0.00 0.0000 - -PRES MET2 0.0000 ! CH3 Append terminal methyl group adjacent to CH2 - ! HA3 -ATOM CA CG331 -0.27 ! | -ATOM HA1 HGA3 0.09 ! HA2 - CA - -ATOM HA2 HGA3 0.09 ! | -ATOM HA3 HGA3 0.09 ! HA1 - -BOND CA C2 CA HA1 CA HA2 CA HA3 -IC C1 O1 C2 CA 0.0000 0.00 180.00 0.00 0.0000 -IC O1 CA *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O1 CA *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C2 CA HA3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 HA3 *CA HA1 0.0000 0.00 120.00 0.00 0.0000 -IC C2 HA3 *CA HA2 0.0000 0.00 -120.00 0.00 0.0000 - -DEFAULT FIRST NONE LAST NONE -!<<<<<<<<<<<>>>>>>>>>>> -!End acyclic ethers from top_all27_carb_jul2o.inp - -!New compounds from the sugar force field -RESI ACO 0.0000 ! C3H6O Acetone, adm, Oct 08 -GROUP -ATOM O1 OG2D3 -0.48 -ATOM C1 CG2O5 0.40 -ATOM C2 CG331 -0.23 ! O1 -ATOM C3 CG331 -0.23 ! || -ATOM H21 HGA3 0.09 ! C1 -ATOM H22 HGA3 0.09 ! / \ -ATOM H23 HGA3 0.09 ! H21--C2 C3--H31 -ATOM H31 HGA3 0.09 ! / | | \ -ATOM H32 HGA3 0.09 ! H22 H32 H33 H32 -ATOM H33 HGA3 0.09 - -BOND C1 C2 C1 C3 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -DOUBLE O1 C1 -IMPR C1 C2 C3 O1 -ACCE O1 -IC C2 C1 C3 H31 1.5366 110.58 135.22 109.51 1.1328 -IC O1 C1 C3 H31 1.2237 122.95 -42.47 109.51 1.1328 -IC O1 C1 C3 H32 1.2237 122.95 77.28 104.63 1.1325 -IC O1 C1 C3 H33 1.2237 122.95 -161.85 105.76 1.0732 -IC C3 C1 C2 H21 1.5233 110.58 -153.74 111.52 1.1204 -IC O1 C1 C2 H21 1.2237 126.42 23.85 111.52 1.1204 -IC O1 C1 C2 H22 1.2237 126.42 148.26 114.11 1.1296 -IC O1 C1 C2 H23 1.2237 126.42 -90.21 101.67 1.1375 - -RESI IPAA 0.00 ! C5H11NO og isopropyl acetamide, based on NMA -GROUP ! n.b.: CL, HL, CR, HR vdw params != c22 -ATOM CL CG331 -0.27 ! ??? this molecule needs optimization -ATOM HL1 HGA3 0.09 -ATOM HL2 HGA3 0.09 ! H211 H212 H213 -ATOM HL3 HGA3 0.09 ! \ | / -GROUP ! C21 -ATOM C CG2O1 0.51 ! HL1\ O / -ATOM O OG2D1 -0.51 ! HL2-- CL -- C -- N -- CR --HR -ATOM N NG2S1 -0.47 ! HL3/ H \ -ATOM H HGP1 0.31 ! C22 -ATOM CR CG311 0.07 ! / | \ -ATOM HR HGA1 0.09 ! H221 H222 H223 -GROUP -ATOM C21 CG331 -0.27 -ATOM H211 HGA3 0.09 -ATOM H212 HGA3 0.09 -ATOM H213 HGA3 0.09 -GROUP -ATOM C22 CG331 -0.27 -ATOM H221 HGA3 0.09 -ATOM H222 HGA3 0.09 -ATOM H223 HGA3 0.09 -BOND HL1 CL HL2 CL HL3 CL -BOND CL C C N N CR -BOND N H -BOND HR CR C21 CR C22 CR -BOND C21 H211 C21 H212 C21 H213 -BOND C22 H221 C22 H222 C22 H223 -DOUBLE C O -IMPR C CL N O -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -IC O C N H 1.2240 124.40 -180.00 118.74 0.9902 -IC H N C CL 0.9902 118.74 0.00 115.46 1.4817 -IC O C N CR 1.2240 124.40 0.00 125.23 1.4315 -IC N C CL HL1 1.3414 115.46 180.00 109.20 1.1119 -IC N C CL HL2 1.3414 115.46 60.56 110.24 1.1102 -IC N C CL HL3 1.3414 115.46 -60.56 110.24 1.1102 -IC C N CR HR 1.3414 125.23 180.00 105.39 1.1185 -IC C N CR C21 1.3414 125.23 64.21 112.40 1.5343 -IC C N CR C22 1.3414 125.23 -64.21 112.40 1.5343 -IC N CR C21 H211 1.4315 112.40 53.31 110.44 1.1098 -IC N CR C21 H212 1.4315 112.40 -66.48 110.16 1.1110 -IC N CR C21 H213 1.4315 112.40 173.88 110.46 1.1098 -IC N CR C22 H221 1.4315 112.40 66.48 110.16 1.1110 -IC N CR C22 H222 1.4315 112.40 -53.31 110.44 1.1098 -IC N CR C22 H223 1.4315 112.40 -173.88 110.46 1.1098 - -RESI AMOP -1.00 ! C4H7O3 alpha-methoxy-propionic acid, og -GROUP -ATOM C1 CG311 -0.02 ! CT1 HM1 HM2 HM3 -ATOM C2 CG2O3 0.62 ! CC \ | / -ATOM H1 HGA1 0.09 ! HA CM -ATOM OM OG301 -0.34 ! ethers | -ATOM CM CG331 -0.10 ! CT3 OM O1 (-) -ATOM HM1 HGA3 0.09 ! HA | / -ATOM HM2 HGA3 0.09 ! HA H1--C1--C2 -ATOM HM3 HGA3 0.09 ! HA | \\ -ATOM O1 OG2D2 -0.76 ! OC | O2 -ATOM O2 OG2D2 -0.76 ! OC H01--C0 -GROUP ! | \ -ATOM C0 CG331 -0.27 ! CT3 H02 H03 -ATOM H01 HGA3 0.09 ! HA -ATOM H02 HGA3 0.09 ! HA -ATOM H03 HGA3 0.09 ! HA -BOND C1 H1 C1 OM C1 C0 -BOND C1 C2 C2 O1 -BOND C0 H01 C0 H02 C0 H03 -BOND OM CM -BOND CM HM1 CM HM2 CM HM3 -DOUBLE C2 O2 -IMPR C2 O2 O1 C1 -IC C2 C1 OM CM 1.5370 107.76 -154.77 111.65 1.4194 -IC OM C2 *C1 C0 1.4224 107.76 123.63 111.13 1.5565 -IC OM C2 *C1 H1 1.4224 107.76 -117.54 106.67 1.1094 -IC C1 OM CM HM1 1.4224 111.65 60.37 109.96 1.1106 -IC HM1 OM *CM HM2 1.1106 109.96 -120.84 110.46 1.1094 -IC HM1 OM *CM HM3 1.1106 109.96 119.38 109.38 1.1097 -IC H1 C1 C2 O1 1.1094 106.67 177.14 118.57 1.2599 -IC O1 C1 *C2 O2 1.2599 118.57 -179.67 117.64 1.2609 -IC H1 C1 C0 H01 1.1094 109.13 -60.43 109.93 1.1106 -IC H01 C1 *C0 H02 1.1106 109.93 -118.90 109.59 1.1115 -IC H01 C1 *C0 H03 1.1106 109.93 120.54 111.13 1.1077 -PATC FIRS NONE LAST NONE -!End new compounds from the sugar force field - -!Special project, og, feb2008 -RESI CUME 0.0000 ! C9H12 Cumene (aka. isopropylbenzene), Olgun Guvench -GROUP -ATOM CA1 CG2R61 -0.115 ! HA1 -ATOM HA1 HGR61 0.115 ! | -GROUP ! CA1 -ATOM CA2 CG2R61 -0.115 ! // \ -ATOM HA2 HGR61 0.115 ! HA6--CA6 CA2--HA2 -GROUP ! | || -ATOM CA3 CG2R61 -0.115 ! | || -ATOM HA3 HGR61 0.115 ! HA5--CA5 CA3--HA3 -GROUP ! \\ / -ATOM CA4 CG2R61 0.0 ! CA4 -GROUP ! | -ATOM CA5 CG2R61 -0.115 ! | -ATOM HA5 HGR61 0.115 ! | -GROUP ! -------C4-------- -ATOM CA6 CG2R61 -0.115 ! | | | -ATOM HA6 HGR61 0.115 ! | H41 | -GROUP ! H52-C5-H51 H31-C3-H32 -ATOM C4 CG311 -0.09 ! | | -ATOM H41 HGA1 0.09 ! H53 H33 -GROUP -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 -BOND CA1 HA1 -BOND CA1 CA2 CA2 HA2 -BOND CA3 HA3 CA3 CA4 -BOND CA5 HA5 CA5 CA6 -BOND CA6 HA6 -DOUBLE CA6 CA1 CA4 CA5 CA2 CA3 -BOND C3 H31 C3 H32 C3 H33 -BOND CA4 C4 -BOND C3 C4 -BOND C4 H41 -BOND C4 C5 -BOND C5 H51 C5 H52 C5 H53 -IC CA6 HA1 *CA1 CA2 1.4195 121.85 177.84 121.53 1.4194 -IC HA1 CA1 CA2 CA3 1.0800 121.53 -178.93 121.60 1.3982 -IC CA3 CA1 *CA2 HA2 1.3982 121.60 -179.91 119.41 1.0825 -IC CA1 CA2 CA3 CA4 1.4194 121.60 0.43 120.92 1.4029 -IC CA4 CA2 *CA3 HA3 1.4029 120.92 179.85 119.25 1.0788 -IC HA1 CA1 CA6 CA5 1.0800 121.85 178.93 121.61 1.3985 -IC CA5 CA1 *CA6 HA6 1.3985 121.61 179.93 119.45 1.0824 -IC CA4 CA6 *CA5 HA5 1.4036 120.87 -179.85 119.09 1.0786 -IC CA5 CA3 *CA4 C4 1.4036 118.40 179.75 120.23 1.5147 -IC CA3 CA4 C4 C3 1.4029 120.23 0.00 109.64 1.5411 -IC C3 CA4 *C4 C5 1.5411 109.64 -124.08 109.66 1.5411 -IC C3 CA4 *C4 H41 1.5411 109.64 117.96 107.55 1.1143 -IC CA4 C4 C3 H31 1.5147 109.64 176.65 110.17 1.1098 -IC H31 C4 *C3 H32 1.1098 110.17 119.90 110.84 1.1103 -IC H31 C4 *C3 H33 1.1098 110.17 -119.93 110.47 1.1115 -IC CA4 C4 C5 H51 1.5147 109.66 -176.66 110.16 1.1098 -IC H51 C4 *C5 H52 1.1098 110.16 119.93 110.47 1.1114 -IC H51 C4 *C5 H53 1.1098 110.16 -119.89 110.84 1.1103 -PATCHING FIRST NONE LAST NONE - -RESI BSAT -1.0000 ! C6H5O3S Benzenesulfonate, Olgun Guvench -GROUP -ATOM S SG3O1 1.35 ! O1 -ATOM O1 OG2P1 -0.65 ! | -ATOM O2 OG2P1 -0.65 ! O2--S--O3 -ATOM O3 OG2P1 -0.65 ! | -ATOM CA1 CG2R61 -0.40 ! CA1 -GROUP ! // \ -ATOM CA2 CG2R61 -0.21 ! HA6--CA6 CA2--HA2 -ATOM HA2 HGR61 0.21 ! | || -GROUP ! | || -ATOM CA3 CG2R61 -0.115 ! HA5--CA5 CA3--HA3 -ATOM HA3 HGR61 0.115 ! \\ / -GROUP ! CA4 -ATOM CA4 CG2R61 -0.115 ! | -ATOM HA4 HGR61 0.115 ! HA4 -GROUP -ATOM CA5 CG2R61 -0.115 -ATOM HA5 HGR61 0.115 -GROUP -ATOM CA6 CG2R61 -0.21 -ATOM HA6 HGR61 0.21 -BOND S O1 S O2 S O3 -BOND S CA1 -BOND CA1 CA2 CA2 HA2 -BOND CA3 HA3 CA3 CA4 -BOND CA4 HA4 -BOND CA5 HA5 CA5 CA6 -BOND CA6 HA6 -DOUBLE CA6 CA1 CA4 CA5 CA2 CA3 -ACCEPTOR O1 S -ACCEPTOR O2 S -ACCEPTOR O3 S -IC O1 CA1 *S O2 1.4520 103.94 119.83 106.18 1.4544 -IC O1 CA1 *S O3 1.4520 103.94 -119.70 105.93 1.4543 -IC O1 S CA1 CA6 1.4520 103.94 -90.93 121.85 1.4195 -IC CA6 S *CA1 CA2 1.4195 121.85 177.84 121.53 1.4194 -IC S CA1 CA2 CA3 1.6322 121.53 -178.93 121.60 1.3982 -IC CA3 CA1 *CA2 HA2 1.3982 121.60 -179.91 119.41 1.0825 -IC CA1 CA2 CA3 CA4 1.4194 121.60 0.43 120.92 1.4029 -IC CA4 CA2 *CA3 HA3 1.4029 120.92 179.85 119.25 1.0788 -IC S CA1 CA6 CA5 1.6322 121.85 178.93 121.61 1.3985 -IC CA5 CA1 *CA6 HA6 1.3985 121.61 179.93 119.45 1.0824 -IC CA4 CA6 *CA5 HA5 1.4036 120.87 -179.85 119.09 1.0786 -IC CA5 CA3 *CA4 HA4 1.4036 118.40 179.75 120.23 1.0800 -PATCHING FIRST NONE LAST NONE -!End special project, og, feb2008 - -!Polli's bile acids, chayan, feb2008 -RESI 2MPA 1.00 ! C8H17N2O 2-Methyl Piperidine Amide -! Made in order to build Polli's compounds (Pablo) -GROUP -ATOM CG1 CG314 0.29 -ATOM HG1 HGA1 0.09 ! HG21 HG22 -ATOM NG2 NG3P2 -0.40 ! \ / -ATOM HG21 HGP2 0.32 ! OG HT (+1)NG2--CG3 -ATOM HG22 HGP2 0.32 ! || | / \ -ATOM CG3 CG324 0.20 ! CG---NT--CGT--CG1 CG4 -ATOM HG31 HGA2 0.09 ! / \ / -ATOM HG32 HGA2 0.09 ! HM1--CM--HM3 CG6--CG5 -GROUP ! | -ATOM CG4 CG321 -0.18 ! HM2 -ATOM HG41 HGA2 0.09 -ATOM HG42 HGA2 0.09 ! 2MPA -GROUP -ATOM CG5 CG321 -0.18 -ATOM HG51 HGA2 0.09 -ATOM HG52 HGA2 0.09 -GROUP -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 -GROUP -ATOM CM CG331 -0.27 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 -ATOM HT HGP1 0.47 -GROUP -ATOM CGT CG321 -0.18 -ATOM HGT1 HGA2 0.09 -ATOM HGT2 HGA2 0.09 - -BOND CM HM1 CM HM2 CM HM3 CM CG -BOND CG OG CG NT NT HT -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 NG2 -BOND NG2 HG21 NG2 HG22 NG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -IMPR CG CM NT OG - -IC CM CG NT CGT 1.4784 116.17 178.50 125.70 1.4627 -IC CG NT CGT HGT1 1.3412 125.70 -174.52 107.65 1.1160 -IC HGT1 NT *CGT HGT2 1.1160 107.65 114.70 109.82 1.1155 -IC HGT1 NT *CGT CG1 1.1160 107.65 -119.46 116.84 1.5494 -IC NT CG CM HM1 1.3412 116.17 -62.83 110.69 1.1111 -IC HM1 CG *CM HM2 1.1111 110.69 -119.06 109.32 1.1131 -IC HM1 CG *CM HM3 1.1111 110.69 121.66 110.83 1.1107 -IC CM NT *CG OG 1.4784 116.17 170.21 122.13 1.2240 -IC OG CG NT HT 1.2240 122.13 175.26 115.36 0.9985 -IC CG NT CGT CG1 1.3412 125.70 66.02 116.84 1.5494 -IC NT CGT CG1 HG1 1.4627 116.84 36.30 109.99 1.1056 -IC HG1 CGT *CG1 NG2 1.1056 109.99 -114.94 109.74 1.5010 -IC HG1 CGT *CG1 CG6 1.1056 109.99 124.49 113.69 1.5350 -IC CGT CG1 NG2 CG3 1.5494 109.74 176.09 115.30 1.5001 -IC CG3 CG1 *NG2 HG21 1.5001 115.30 122.39 107.69 1.0058 -IC CG3 CG1 *NG2 HG22 1.5001 115.30 -125.48 107.03 1.0184 -IC CG1 NG2 CG3 CG4 1.5010 115.30 59.26 108.63 1.5313 -IC CG4 NG2 *CG3 HG31 1.5313 108.63 122.04 105.77 1.1032 -IC CG4 NG2 *CG3 HG32 1.5313 108.63 -121.53 105.49 1.1034 -IC NG2 CG3 CG4 CG5 1.5001 108.63 -54.12 110.88 1.5394 -IC CG5 CG3 *CG4 HG41 1.5394 110.88 120.82 109.89 1.1138 -IC CG5 CG3 *CG4 HG42 1.5394 110.88 -121.31 109.72 1.1134 -IC CG3 CG4 CG5 CG6 1.5313 110.88 54.58 111.72 1.5411 -IC CG6 CG4 *CG5 HG51 1.5411 111.72 121.65 109.56 1.1147 -IC CG6 CG4 *CG5 HG52 1.5411 111.72 -121.21 109.32 1.1144 -IC CG5 CG1 *CG6 HG61 1.5411 110.92 -121.44 110.01 1.1127 -IC CG5 CG1 *CG6 HG62 1.5411 110.92 120.54 109.46 1.1130 - - - -!Pablo's Compounds -RESI BPIP 1.00 ! C12H18N Model compound for N-benzyl piperidine, cacha -GROUP -ATOM CB CG324 0.15 -ATOM HB1 HGA2 0.09 ! C3---C2 CD1--CE1 -ATOM HB2 HGA2 0.09 ! / \ // \\ -ATOM N1 NG3P1 -0.40 ! C4 N1--CB--CZ CP -ATOM H1 HGP2 0.32 ! \ / \ __ / -ATOM C2 CG324 0.15 ! C5---C6 CD2--CE2 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 ! BPIP -ATOM C6 CG324 0.15 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 -GROUP -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -GROUP -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 -GROUP -ATOM C5 CG321 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.090 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND N1 H1 N1 C2 C2 H21 C2 H22 -BOND C2 C3 C3 H31 C3 H32 -BOND C3 C4 C4 H41 C4 H42 -BOND C4 C5 C5 H51 C5 H52 -BOND C5 C6 C6 H61 C6 H62 C6 N1 -BOND N1 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 -BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 -BOND CE1 CP CP HP CP CE2 - -IC C6 N1 C2 C3 1.5157 110.13 -60.42 110.11 1.5319 -IC N1 C2 C3 C4 1.5157 110.11 57.37 110.44 1.5362 -IC C2 C3 C4 C5 1.5319 110.44 -54.84 111.24 1.5362 -IC C3 C4 C5 C6 1.5362 111.24 54.84 110.44 1.5319 -IC C2 C6 *N1 CB 1.5157 110.13 135.82 116.61 1.5015 -IC HB1 N1 *CB HB2 1.1028 107.08 -120.06 107.08 1.1028 -IC HB1 N1 *CB CZ 1.1028 107.08 119.97 107.59 1.4889 -IC HB1 CB N1 C6 1.1028 107.08 173.55 116.61 1.5157 -IC C6 CB *N1 C2 1.5157 116.61 132.96 116.61 1.5157 -IC C2 CB *N1 H1 1.5157 116.61 113.52 105.15 1.0496 -IC C3 N1 *C2 H21 1.5319 110.11 121.51 105.72 1.1025 -IC H21 N1 *C2 H22 1.1025 105.72 116.75 105.78 1.1018 -IC C5 N1 *C6 H61 1.5319 110.11 121.75 105.78 1.1018 -IC C5 N1 *C6 H62 1.5319 110.11 -121.51 105.72 1.1025 -IC C4 C2 *C3 H31 1.5362 110.44 120.70 109.65 1.1137 -IC H31 C2 *C3 H32 1.1137 109.65 118.12 110.23 1.1131 -IC C5 C3 *C4 H41 1.5362 111.24 -121.82 109.83 1.1145 -IC H41 C3 *C4 H42 1.1145 109.83 -117.39 109.30 1.1147 -IC C4 C6 *C5 H51 1.5362 110.44 121.18 110.23 1.1131 -IC C4 C6 *C5 H52 1.5362 110.44 -120.70 109.65 1.1137 -IC C2 N1 CB CZ 1.5157 116.61 66.48 107.59 1.4889 -IC N1 CB CZ CD2 1.5015 107.59 -92.75 120.51 1.4109 -IC N1 CB CZ CD1 1.5015 107.59 92.75 120.51 1.4109 -IC CD1 CD2 *CZ CB 1.4109 118.75 -174.60 120.51 1.4889 -IC CD2 CZ CB HB1 1.4109 120.51 24.38 111.50 1.1028 -IC CD2 CZ CB HB2 1.4109 120.51 150.12 111.50 1.1028 -IC CB CZ CD1 CE1 1.4889 120.51 177.83 120.52 1.4001 -IC CB CZ CD2 CE2 1.4889 120.51 -177.83 120.52 1.4001 -IC CZ CD1 CE1 CP 1.4109 120.52 -1.31 120.00 1.3993 -IC CD1 CE1 CP CE2 1.4001 120.00 -0.66 120.12 1.3993 -IC CE1 CP CE2 CD2 1.3993 120.12 0.66 120.00 1.4001 -IC CE1 CZ *CD1 HD1 1.4001 120.52 -179.79 120.55 1.0802 -IC CE2 CZ *CD2 HD2 1.4001 120.52 179.79 120.55 1.0802 -IC CP CD1 *CE1 HE1 1.3993 120.00 -179.18 120.30 1.0822 -IC CP CD2 *CE2 HE2 1.3993 120.00 179.18 120.30 1.0822 -IC CE1 CE2 *CP HP 1.3993 120.12 178.89 119.94 1.0821 - - -PRES BPAB 1.00 ! C22H26N2O3 Gamma N-benzyl piperidine, alpha benzyl CDCA amide (010201P), cacha -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP ! OG CG3--CG3 CJ1--CK1 -ATOM CG CG2O1 0.51 ! || / \ // \\ -ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ -ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ / -ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2 -GROUP ! \ -ATOM CG4 CG311 -0.09 ! O24 CC2 -ATOM HG4 HGA1 0.09 ! || / -GROUP ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \ // \\ -ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP -ATOM HG32 HGA2 0.09 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OA1 CD2--CE2 -ATOM CG2 CG324 0.15 ! Me19 | | | -ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HG22 HGA2 0.09 ! / \|/ \ / \ / -ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15 -ATOM HG1 HGP2 0.32 ! | | | -ATOM CBG CG324 0.15 ! C3 C5 C7 -ATOM HBG1 HGA2 0.09 ! / \ / \ / \ -ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH -ATOM CG6 CG324 0.15 -ATOM HG61 HGA2 0.09 ! BPAB (010201P) -ATOM HG62 HGA2 0.09 -GROUP -ATOM CG5 CG321 -0.18 -ATOM HG51 HGA2 0.09 -ATOM HG52 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.090 -GROUP -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -GROUP -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -GROUP -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -GROUP -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -GROUP -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CG4 CG4 HG4 CG4 CG3 -BOND CG3 HG31 CG3 HG32 CG3 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG1 -BOND NG1 HG1 NG1 CBG NG1 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG4 -BOND CBG HBG1 CBG HBG2 CBG CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND OA2 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5234 109.38 -153.04 116.99 1.4484 -IC HB1 CB OA2 CA 1.1167 112.82 -38.66 116.99 1.3347 -IC HB2 CB OA2 CA 1.1142 108.54 -155.51 116.99 1.3347 -IC CZ CB OA2 CA 1.5069 113.23 86.00 116.99 1.3347 -IC CD2 CZ CB OA2 1.4041 120.59 -99.33 113.23 1.4484 -IC CD1 CZ CB OA2 1.4045 119.58 76.21 113.23 1.4484 -IC CD1 CD2 *CZ CB 1.4045 119.68 175.54 120.59 1.5069 -IC CD2 CZ CB HB1 1.4041 120.59 27.27 109.20 1.1167 -IC CD2 CZ CB HB2 1.4041 120.59 141.22 106.86 1.1142 -IC CB CZ CD1 CE1 1.5069 119.58 -176.05 120.14 1.4008 -IC CB CZ CD2 CE2 1.5069 120.59 175.62 120.15 1.4011 -IC CZ CD1 CE1 CP 1.4045 120.14 0.56 119.98 1.4008 -IC CD1 CE1 CP CE2 1.4008 119.98 -0.25 120.07 1.4012 -IC CE1 CP CE2 CD2 1.4008 120.07 -0.13 119.97 1.4011 -IC CE1 CZ *CD1 HD1 1.4008 120.14 179.88 120.03 1.0802 -IC CE2 CZ *CD2 HD2 1.4011 120.15 -179.36 120.10 1.0785 -IC CP CD1 *CE1 HE1 1.4008 119.98 -179.84 120.09 1.0803 -IC CP CD2 *CE2 HE2 1.4012 119.97 179.92 120.22 1.0812 -IC CE1 CE2 *CP HP 1.4008 120.07 179.63 119.91 1.0813 -IC HT1 CG *NT CG4 1.0054 116.40 -172.83 124.61 1.4381 -IC CG NT CG4 CG3 1.3416 124.61 170.00 110.67 1.5378 -IC CG3 NT *CG4 HG4 1.5378 110.67 -117.93 107.34 1.1204 -IC CG3 NT *CG4 CG5 1.5378 110.67 122.73 112.97 1.5408 -IC NT CG4 CG3 CG2 1.4381 110.67 70.05 111.85 1.5352 -IC CG4 CG2 *CG3 HG31 1.5378 111.85 121.71 109.54 1.1122 -IC CG4 CG2 *CG3 HG32 1.5378 111.85 -120.95 109.60 1.1132 -IC CG4 CG3 CG2 NG1 1.5378 111.85 55.34 111.06 1.5202 -IC NG1 CG3 *CG2 HG21 1.5202 111.06 118.37 110.41 1.1001 -IC NG1 CG3 *CG2 HG22 1.5202 111.06 -118.11 113.59 1.1007 -IC CG3 CG2 NG1 CG6 1.5352 111.06 -56.33 110.73 1.5109 -IC CG6 CG2 *NG1 HG1 1.5109 110.73 112.39 104.22 1.0469 -IC CG6 CG2 *NG1 CBG 1.5109 110.73 -129.60 117.47 1.4972 -IC CG2 CG3 CG4 CG5 1.5352 111.85 -54.87 109.15 1.5408 -IC CG5 NG1 *CG6 HG61 1.5266 110.48 121.09 105.90 1.1028 -IC CG5 NG1 *CG6 HG62 1.5266 110.48 -122.70 105.64 1.1023 -IC CG6 CG4 *CG5 HG51 1.5266 111.10 121.26 109.77 1.1128 -IC CG6 CG4 *CG5 HG52 1.5266 111.10 -122.01 109.21 1.1123 -IC CG6 NG1 CBG HBG1 1.5109 111.45 -69.57 107.08 1.1032 -IC HBG1 NG1 *CBG HBG2 1.1032 107.08 121.43 107.67 1.1023 -IC CG2 NG1 CBG CY 1.5202 117.47 -60.45 105.98 1.4862 -IC NG1 CBG CY CJ2 1.4972 105.98 -74.47 120.62 1.4104 -IC NG1 CBG CY CJ1 1.4972 105.98 108.23 120.17 1.4090 -IC CBG CY CJ1 CK1 1.4862 120.17 179.26 120.32 1.4003 -IC CBG CY CJ2 CK2 1.4862 120.62 -179.21 120.29 1.4003 -IC CY CJ1 CK1 CQ 1.4090 120.32 -0.80 120.02 1.3998 -IC CJ1 CK1 CQ CK2 1.4003 120.02 -0.38 120.16 1.3998 -IC CK1 CQ CK2 CJ2 1.3998 120.16 0.42 120.02 1.4003 -IC CK1 CY *CJ1 HJ1 1.4003 120.32 179.90 120.54 1.0806 -IC CK2 CY *CJ2 HJ2 1.4003 120.29 179.62 120.62 1.0803 -IC CQ CJ1 *CK1 HK1 1.3998 120.02 -179.40 120.26 1.0821 -IC CQ CJ2 *CK2 HK2 1.3998 120.02 179.37 120.29 1.0822 -IC CK1 CK2 *CQ HQ 1.3998 120.16 179.20 119.92 1.0821 - - -PRES BPAT 1.00 ! C19H28N2O3 Gamma N-benzyl piperidine, alpha tert.butyl CDCA amide (010101P), cacha -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP ! OG CG3--CG3 CJ1--CK1 -ATOM CG CG2O1 0.51 ! || / \ // \\ -ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ -ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ / -ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2 -GROUP ! \ -ATOM CG4 CG311 -0.09 ! O24 CC2 -ATOM HG4 HGA1 0.09 ! || / -GROUP ! H Me21 C22 C24 CC1 CT1 -ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \ / -ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2---CT--CT2 -ATOM HG32 HGA2 0.09 ! / \ | / || \ -GROUP ! C11 C13---C17 OA1 CT3 -ATOM CG2 CG324 0.15 ! Me19 | | | -ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HG22 HGA2 0.09 ! / \|/ \ / \ / -ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15 -ATOM HG1 HGP2 0.32 ! | | | -ATOM CBG CG324 0.15 ! C3 C5 C7 -ATOM HBG1 HGA2 0.09 ! / \ / \ / \ -ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH -ATOM CG6 CG324 0.15 -ATOM HG61 HGA2 0.09 ! BPAT (010101P) -ATOM HG62 HGA2 0.09 -GROUP -ATOM CG5 CG321 -0.18 -ATOM HG51 HGA2 0.09 -ATOM HG52 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.090 -GROUP -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -GROUP -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -GROUP -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -GROUP -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -GROUP -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CT CG301 -0.04 -ATOM CT1 CG331 -0.27 -ATOM HT11 HGA3 0.09 -ATOM HT12 HGA3 0.09 -ATOM HT13 HGA3 0.09 -ATOM CT2 CG331 -0.27 -ATOM HT21 HGA3 0.09 -ATOM HT22 HGA3 0.09 -ATOM HT23 HGA3 0.09 -ATOM CT3 CG331 -0.27 -ATOM HT31 HGA3 0.09 -ATOM HT32 HGA3 0.09 -ATOM HT33 HGA3 0.09 - -BOND NT CG4 -BOND CG4 HG4 CG4 CG3 -BOND CG3 HG31 CG3 HG32 CG3 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG1 -BOND NG1 HG1 NG1 CBG NG1 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG4 -BOND CBG HBG1 CBG HBG2 CBG CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND OA2 CT -BOND CT CT1 CT1 HT11 CT1 HT12 CT1 HT13 -BOND CT CT2 CT2 HT21 CT2 HT22 CT2 HT23 -BOND CT CT3 CT3 HT31 CT3 HT32 CT3 HT33 -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CT 1.5234 109.10 -173.96 122.03 1.4239 -IC CT1 CT OA2 CA 1.5352 110.85 62.78 122.03 1.3222 -IC CT2 CT OA2 CA 1.5347 111.07 -62.73 122.03 1.3222 -IC CT3 CT OA2 CA 1.5307 105.00 179.91 122.03 1.3222 -IC HT11 CT1 CT OA2 1.1112 109.61 171.34 110.85 1.4239 -IC HT12 CT1 CT OA2 1.1067 111.59 -69.34 110.85 1.4239 -IC HT13 CT1 CT OA2 1.1101 110.52 52.23 110.85 1.4239 -IC HT21 CT2 CT OA2 1.1108 109.79 -171.93 111.07 1.4239 -IC HT22 CT2 CT OA2 1.1080 111.70 68.38 111.07 1.4239 -IC HT23 CT2 CT OA2 1.1104 110.28 -52.79 111.07 1.4239 -IC HT31 CT3 CT OA2 1.1107 110.25 179.66 105.00 1.4239 -IC HT32 CT3 CT OA2 1.1106 110.46 60.01 105.00 1.4239 -IC HT33 CT3 CT OA2 1.1099 110.69 -60.47 105.00 1.4239 -IC HT1 CG *NT CG4 1.0045 117.45 -173.12 124.06 1.4390 -IC CG NT CG4 CG3 1.3436 124.06 168.56 110.90 1.5381 -IC CG3 NT *CG4 HG4 1.5381 110.90 -117.89 107.42 1.1207 -IC CG3 NT *CG4 CG5 1.5381 110.90 122.85 112.85 1.5408 -IC NT CG4 CG3 CG2 1.4390 110.90 70.34 111.99 1.5350 -IC CG4 CG2 *CG3 HG31 1.5381 111.99 121.82 109.60 1.1121 -IC CG4 CG2 *CG3 HG32 1.5381 111.99 -120.93 109.55 1.1133 -IC CG4 CG3 CG2 NG1 1.5381 111.99 55.21 111.05 1.5200 -IC NG1 CG3 *CG2 HG21 1.5200 111.05 118.37 110.38 1.1001 -IC NG1 CG3 *CG2 HG22 1.5200 111.05 -118.12 113.66 1.1004 -IC CG3 CG2 NG1 CG6 1.5350 111.05 -56.35 110.70 1.5109 -IC CG6 CG2 *NG1 HG1 1.5109 110.70 112.41 104.22 1.0468 -IC CG6 CG2 *NG1 CBG 1.5109 110.70 -129.56 117.44 1.4972 -IC CG2 CG3 CG4 CG5 1.5350 111.99 -54.61 109.17 1.5408 -IC CG5 NG1 *CG6 HG61 1.5267 110.50 121.09 105.89 1.1029 -IC CG5 NG1 *CG6 HG62 1.5267 110.50 -122.70 105.62 1.1023 -IC CG6 CG4 *CG5 HG51 1.5267 111.14 121.28 109.72 1.1128 -IC CG6 CG4 *CG5 HG52 1.5267 111.14 -122.01 109.20 1.1124 -IC CG6 NG1 CBG HBG1 1.5109 111.46 -69.49 107.08 1.1032 -IC HBG1 NG1 *CBG HBG2 1.1032 107.08 121.42 107.67 1.1023 -IC CG2 NG1 CBG CY 1.5200 117.44 -60.42 105.99 1.4862 -IC NG1 CBG CY CJ2 1.4972 105.99 -74.52 120.62 1.4104 -IC NG1 CBG CY CJ1 1.4972 105.99 108.18 120.17 1.4090 -IC CBG CY CJ1 CK1 1.4862 120.17 179.26 120.32 1.4003 -IC CBG CY CJ2 CK2 1.4862 120.62 -179.21 120.29 1.4003 -IC CY CJ1 CK1 CQ 1.4090 120.32 -0.80 120.02 1.3998 -IC CJ1 CK1 CQ CK2 1.4003 120.02 -0.38 120.16 1.3998 -IC CK1 CQ CK2 CJ2 1.3998 120.16 0.42 120.02 1.4003 -IC CK1 CY *CJ1 HJ1 1.4003 120.32 179.88 120.54 1.0806 -IC CK2 CY *CJ2 HJ2 1.4003 120.29 179.63 120.62 1.0803 -IC CQ CJ1 *CK1 HK1 1.3998 120.02 -179.41 120.26 1.0821 -IC CQ CJ2 *CK2 HK2 1.3998 120.02 179.38 120.29 1.0822 -IC CK1 CK2 *CQ HQ 1.3998 120.16 179.21 119.92 1.0821 - - -PRES GBP 1.00 ! C13H18N2O Gamma N-benzyl piperidine CDCA amide (01OH01), cacha -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP ! OG CG3--CG3 CJ1--CK1 -ATOM CG CG2O1 0.51 ! || / \ // \\ -ATOM OG OG2D1 -0.51 ! CG---NT--CG4 NG1(+1) CY CQ -ATOM NT NG2S1 -0.47 ! / HT1 \ / \ / \ __ / -ATOM HT1 HGP1 0.47 ! CC3 CG5--CG6 CBG CJ2--CK2 -GROUP ! \ -ATOM CG4 CG311 -0.09 ! O24 CC2 -ATOM HG4 HGA1 0.09 ! || / -GROUP ! H Me21 C22 C24 CC1 -ATOM CG3 CG321 -0.18 ! | \ / \ / \ / \ -ATOM HG31 HGA2 0.09 ! C12 Me18 C20 C23 NH CA---OA2 -ATOM HG32 HGA2 0.09 ! / \ | / || -GROUP ! C11 C13---C17 OA1 -ATOM CG2 CG324 0.15 ! Me19 | | | -ATOM HG21 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HG22 HGA2 0.09 ! / \|/ \ / \ / -ATOM NG1 NG3P1 -0.40 ! C2 C10 C8 C15 -ATOM HG1 HGP2 0.32 ! | | | -ATOM CBG CG324 0.15 ! C3 C5 C7 -ATOM HBG1 HGA2 0.09 ! / \ / \ / \ -ATOM HBG2 HGA2 0.09 ! HO C4 C6 OH -ATOM CG6 CG324 0.15 -ATOM HG61 HGA2 0.09 ! GBP (01OH01) -ATOM HG62 HGA2 0.09 -GROUP -ATOM CG5 CG321 -0.18 -ATOM HG51 HGA2 0.09 -ATOM HG52 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.090 -GROUP -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -GROUP -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -GROUP -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -GROUP -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -GROUP -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND NT CG4 -BOND CG4 HG4 CG4 CG3 -BOND CG3 HG31 CG3 HG32 CG3 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG1 -BOND NG1 HG1 NG1 CBG NG1 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG4 -BOND CBG HBG1 CBG HBG2 CBG CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY - -IC HT1 CG *NT CG4 1.0266 118.64 -178.12 121.63 1.4492 -IC CG NT CG4 CG3 1.3473 121.63 69.87 112.24 1.5369 -IC CG3 NT *CG4 HG4 1.5369 112.24 -119.04 107.41 1.1206 -IC CG3 NT *CG4 CG5 1.5369 112.24 122.72 113.59 1.5392 -IC NT CG4 CG3 CG2 1.4492 112.24 63.89 110.04 1.5253 -IC CG4 CG2 *CG3 HG31 1.5369 110.04 120.66 109.41 1.1118 -IC CG4 CG2 *CG3 HG32 1.5369 110.04 -121.42 110.77 1.1110 -IC CG4 CG3 CG2 NG1 1.5369 110.04 61.26 111.15 1.5205 -IC NG1 CG3 *CG2 HG21 1.5205 111.15 118.11 110.13 1.0998 -IC NG1 CG3 *CG2 HG22 1.5205 111.15 -118.76 113.26 1.0984 -IC CG3 CG2 NG1 CG6 1.5253 111.15 -51.59 113.22 1.5195 -IC CG6 CG2 *NG1 HG1 1.5195 113.22 114.22 104.34 1.0416 -IC CG6 CG2 *NG1 CBG 1.5195 113.22 -126.12 117.02 1.4977 -IC CG2 CG3 CG4 CG5 1.5253 110.04 -62.01 107.88 1.5392 -IC CG5 NG1 *CG6 HG61 1.5363 113.88 122.63 105.32 1.1016 -IC CG5 NG1 *CG6 HG62 1.5363 113.88 -123.87 104.60 1.0916 -IC CG6 CG4 *CG5 HG51 1.5363 113.37 121.63 109.05 1.1130 -IC CG6 CG4 *CG5 HG52 1.5363 113.37 -121.40 108.53 1.1122 -IC CG6 NG1 CBG HBG1 1.5195 107.66 -53.18 106.80 1.1054 -IC HBG1 NG1 *CBG HBG2 1.1054 106.80 120.32 107.39 1.1012 -IC CG2 NG1 CBG CY 1.5205 117.02 -43.82 108.23 1.4811 -IC NG1 CBG CY CJ2 1.4977 108.23 -74.54 121.06 1.4098 -IC NG1 CBG CY CJ1 1.4977 108.23 108.39 119.67 1.4082 -IC CBG CY CJ1 CK1 1.4811 119.67 177.88 120.36 1.3993 -IC CBG CY CJ2 CK2 1.4811 121.06 -178.43 120.27 1.4006 -IC CY CJ1 CK1 CQ 1.4082 120.36 0.02 120.02 1.4003 -IC CJ1 CK1 CQ CK2 1.3993 120.02 -0.22 120.13 1.4003 -IC CK1 CQ CK2 CJ2 1.4003 120.13 -0.37 120.00 1.4006 -IC CK1 CY *CJ1 HJ1 1.3993 120.36 -179.98 119.89 1.0829 -IC CK2 CY *CJ2 HJ2 1.4006 120.27 179.99 120.44 1.0799 -IC CQ CJ1 *CK1 HK1 1.4003 120.02 179.98 119.90 1.0816 -IC CQ CJ2 *CK2 HK2 1.4003 120.00 179.79 119.85 1.0816 -IC CK1 CK2 *CQ HQ 1.4003 120.13 -179.96 120.17 1.0809 - - -PRES 3MSB 1.00 ! C16H22N2O3 (010206(S)D), cacha -! This compound has 3-methylamine piperidine at gamma position -! and benzyl at alpha position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 -ATOM HT1 HGP1 0.47 ! HG31 HG32 -GROUP ! \ / -ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1) -ATOM HGT1 HGA2 0.09 ! || / \ -ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 -GROUP ! / HT1 \ / -ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 -ATOM HG1 HGA1 0.09 ! \ -GROUP ! O24 CC2 -ATOM CG2 CG324 0.20 ! || / -ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\ -ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP -ATOM HG31 HGP2 0.32 ! / \ | / || \ __ / -ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 CD2--CE2 -ATOM CG4 CG324 0.20 ! Me19 | | | -ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HG42 HGA2 0.09 ! / \|/ \ / \ / -GROUP ! C2 C10 C8 C15 -ATOM CG5 CG321 -0.18 ! | | | -ATOM HG51 HGA2 0.09 ! C3 C5 C7 -ATOM HG52 HGA2 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 ! 3MSB (010206(S)D) -ATOM HG62 HGA2 0.09 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG3 -BOND NG3 HG31 NG3 HG32 NG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -BOND OA2 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5242 109.43 -175.98 116.64 1.4476 -IC CA OA2 CB HB1 1.3349 116.64 -66.79 110.19 1.1154 -IC CA OA2 CB CZ 1.3349 116.64 173.93 113.76 1.5066 -IC CA OA2 CB HB2 1.3349 116.64 52.26 110.81 1.1160 -IC OA2 CB CZ CD2 1.4476 113.76 -121.85 121.23 1.4061 -IC OA2 CB CZ CD1 1.4476 113.76 58.24 119.30 1.4048 -IC CD1 CD2 *CZ CB 1.4048 119.46 -179.91 121.23 1.5066 -IC CD2 CZ CB HB1 1.4061 121.23 116.69 106.33 1.1154 -IC CD2 CZ CB HB2 1.4061 121.23 1.46 107.82 1.1160 -IC CB CZ CD1 CE1 1.5066 119.30 179.43 120.30 1.4015 -IC CB CZ CD2 CE2 1.5066 121.23 -179.39 120.20 1.4017 -IC CZ CD1 CE1 CP 1.4048 120.30 -0.06 119.94 1.4007 -IC CD1 CE1 CP CE2 1.4015 119.94 0.59 120.09 1.4005 -IC CE1 CP CE2 CD2 1.4007 120.09 -0.55 120.00 1.4017 -IC CE1 CZ *CD1 HD1 1.4015 120.30 -179.46 119.80 1.0800 -IC CE2 CZ *CD2 HD2 1.4017 120.20 179.33 120.22 1.0796 -IC CP CD1 *CE1 HE1 1.4007 119.94 -179.52 120.13 1.0809 -IC CP CD2 *CE2 HE2 1.4005 120.00 179.30 120.26 1.0816 -IC CE1 CE2 *CP HP 1.4007 120.09 -179.58 119.77 1.0816 -IC OG CG NT CGT 1.2239 122.72 8.77 127.00 1.4536 -IC CG NT CGT HGT1 1.3478 127.00 -166.41 108.33 1.1149 -IC HGT1 NT *CGT HGT2 1.1149 108.33 -115.07 108.53 1.1163 -IC HGT1 NT *CGT CG1 1.1149 108.33 122.64 117.09 1.5521 -IC NT CGT CG1 HG1 1.4536 117.09 69.36 107.48 1.1153 -IC HG1 CGT *CG1 CG2 1.1153 107.48 -120.14 111.66 1.5358 -IC HG1 CGT *CG1 CG6 1.1153 107.48 117.07 111.60 1.5466 -IC CGT CG1 CG2 NG3 1.5521 111.66 179.38 109.85 1.5116 -IC NG3 CG1 *CG2 HG21 1.5116 109.85 117.59 112.64 1.1015 -IC NG3 CG1 *CG2 HG22 1.5116 109.85 -116.95 113.19 1.1017 -IC CG1 CG2 NG3 CG4 1.5358 109.85 58.38 113.58 1.5084 -IC CG4 CG2 *NG3 HG31 1.5084 113.58 124.95 110.23 1.0062 -IC CG4 CG2 *NG3 HG32 1.5084 113.58 -119.78 107.15 1.0101 -IC CG2 NG3 CG4 CG5 1.5116 113.58 -56.76 109.83 1.5314 -IC CG5 NG3 *CG4 HG41 1.5314 109.83 121.43 105.28 1.1036 -IC CG5 NG3 *CG4 HG42 1.5314 109.83 -122.30 105.71 1.1029 -IC NG3 CG4 CG5 CG6 1.5084 109.83 54.36 110.96 1.5395 -IC CG6 CG4 *CG5 HG51 1.5395 110.96 121.27 109.75 1.1134 -IC CG6 CG4 *CG5 HG52 1.5395 110.96 -120.76 109.94 1.1139 -IC CG5 CG1 *CG6 HG61 1.5395 111.48 -121.73 109.49 1.1129 -IC CG5 CG1 *CG6 HG62 1.5395 111.48 120.99 109.18 1.1142 - - -PRES 3MPS 1.00 ! C7H14N2O (01OH06(S)D), cacha -! This compound has 3-methylamine piperidine at gamma position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 -ATOM HT1 HGP1 0.47 ! HG31 HG32 -GROUP ! \ / -ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1) -ATOM HGT1 HGA2 0.09 ! || / \ -ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 -GROUP ! / HT1 \ / -ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 -ATOM HG1 HGA1 0.09 ! \ -GROUP ! O24 CC2 -ATOM CG2 CG324 0.20 ! || / -ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 -ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ -ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2 -ATOM HG31 HGP2 0.32 ! / \ | / || -ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 -ATOM CG4 CG324 0.20 ! Me19 | | | -ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HG42 HGA2 0.09 ! / \|/ \ / \ / -GROUP ! C2 C10 C8 C15 -ATOM CG5 CG321 -0.18 ! | | | -ATOM HG51 HGA2 0.09 ! C3 C5 C7 -ATOM HG52 HGA2 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 ! 3MPS (01OH06(S)D) -ATOM HG62 HGA2 0.09 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG3 -BOND NG3 HG31 NG3 HG32 NG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 - -IC OG CG NT CGT 1.2256 121.47 0.79 124.59 1.4530 -IC CG NT CGT HGT1 1.3392 124.59 149.80 107.85 1.1137 -IC HGT1 NT *CGT HGT2 1.1137 107.85 -116.73 111.18 1.1160 -IC HGT1 NT *CGT CG1 1.1137 107.85 120.07 112.47 1.5501 -IC NT CGT CG1 HG1 1.4530 112.47 83.79 108.38 1.1140 -IC HG1 CGT *CG1 CG2 1.1140 108.38 -117.58 107.80 1.5302 -IC HG1 CGT *CG1 CG6 1.1140 108.38 121.37 112.80 1.5449 -IC CGT CG1 CG2 NG3 1.5501 107.80 -170.55 116.62 1.5027 -IC NG3 CG1 *CG2 HG21 1.5027 116.62 118.47 110.90 1.1061 -IC NG3 CG1 *CG2 HG22 1.5027 116.62 -118.49 111.67 1.1051 -IC CG1 CG2 NG3 CG4 1.5302 116.62 51.23 112.51 1.4981 -IC CG4 CG2 *NG3 HG31 1.4981 112.51 122.69 105.66 1.0135 -IC CG4 CG2 *NG3 HG32 1.4981 112.51 -123.39 108.44 1.0051 -IC CG2 NG3 CG4 CG5 1.5027 112.51 -54.57 109.73 1.5348 -IC CG5 NG3 *CG4 HG41 1.5348 109.73 121.15 105.11 1.1047 -IC CG5 NG3 *CG4 HG42 1.5348 109.73 -122.63 105.65 1.1024 -IC NG3 CG4 CG5 CG6 1.4981 109.73 58.52 111.11 1.5422 -IC CG6 CG4 *CG5 HG51 1.5422 111.11 120.57 109.36 1.1130 -IC CG6 CG4 *CG5 HG52 1.5422 111.11 -121.30 110.16 1.1129 -IC CG5 CG1 *CG6 HG61 1.5422 112.06 -120.86 108.98 1.1136 -IC CG5 CG1 *CG6 HG62 1.5422 112.06 122.05 109.12 1.1131 - - -PRES 2MRB 1.00 ! C16H22N2O3 (010207(R)D), cacha -! This compound has 2-methylamine piperidine at gamma position -! and benzyl at alpha position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 ! HG21 HG22 -ATOM OG OG2D1 -0.51 ! \ / -ATOM NT NG2S1 -0.47 ! OG (+1)NG2--CG3 -ATOM HT1 HGP1 0.47 ! || / \ -GROUP ! CG---NT--CGT--CG1 CG4 -ATOM CGT CG321 -0.18 ! / HT1 \ / -ATOM HGT1 HGA2 0.09 ! CC3 CG6--CG5 -ATOM HGT2 HGA2 0.09 ! \ -GROUP ! O24 CC2 -ATOM CG1 CG314 0.29 ! || / -ATOM HG1 HGA1 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM NG2 NG3P2 -0.40 ! | \ / \ / \ / \ // \\ -ATOM HG21 HGP2 0.32 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP -ATOM HG22 HGP2 0.32 ! / \ | / || \ __ / -ATOM CG3 CG324 0.20 ! C11 C13---C17 OA1 CD2--CE2 -ATOM HG31 HGA2 0.09 ! Me19 | | | -ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CG4 CG321 -0.18 ! C2 C10 C8 C15 -ATOM HG41 HGA2 0.09 ! | | | -ATOM HG42 HGA2 0.09 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CG5 CG321 -0.18 ! HO C4 C6 OH -ATOM HG51 HGA2 0.09 -ATOM HG52 HGA2 0.09 ! 2MRB (010207(R)D) -GROUP -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 NG2 -BOND NG2 HG21 NG2 HG22 NG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -BOND OA2 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5251 109.19 -176.53 116.84 1.4475 -IC CA OA2 CB HB1 1.3348 116.84 -68.03 110.09 1.1153 -IC CA OA2 CB CZ 1.3348 116.84 172.79 113.76 1.5068 -IC CA OA2 CB HB2 1.3348 116.84 51.08 110.88 1.1157 -IC OA2 CB CZ CD2 1.4475 113.76 -124.12 121.29 1.4063 -IC OA2 CB CZ CD1 1.4475 113.76 56.05 119.26 1.4048 -IC CD1 CD2 *CZ CB 1.4048 119.45 -179.83 121.29 1.5068 -IC CD2 CZ CB HB1 1.4063 121.29 114.56 106.29 1.1153 -IC CD2 CZ CB HB2 1.4063 121.29 -0.72 107.81 1.1157 -IC CB CZ CD1 CE1 1.5068 119.26 179.46 120.31 1.4013 -IC CB CZ CD2 CE2 1.5068 121.29 -179.43 120.20 1.4018 -IC CZ CD1 CE1 CP 1.4048 120.31 -0.08 119.94 1.4006 -IC CD1 CE1 CP CE2 1.4013 119.94 0.52 120.09 1.4005 -IC CE1 CP CE2 CD2 1.4006 120.09 -0.49 119.99 1.4018 -IC CE1 CZ *CD1 HD1 1.4013 120.31 -179.47 119.81 1.0801 -IC CE2 CZ *CD2 HD2 1.4018 120.20 179.31 120.24 1.0794 -IC CP CD1 *CE1 HE1 1.4006 119.94 -179.52 120.12 1.0810 -IC CP CD2 *CE2 HE2 1.4005 119.99 179.29 120.29 1.0816 -IC CE1 CE2 *CP HP 1.4006 120.09 -179.60 119.79 1.0814 -IC OG CG NT CGT 1.2258 121.77 -9.07 126.25 1.4608 -IC CG NT CGT HGT1 1.3453 126.25 -63.13 109.68 1.1149 -IC HGT1 NT *CGT HGT2 1.1149 109.68 -114.42 107.29 1.1157 -IC HGT1 NT *CGT CG1 1.1149 109.68 125.80 116.89 1.5520 -IC NT CGT CG1 HG1 1.4608 116.89 35.97 109.62 1.1148 -IC HG1 CGT *CG1 NG2 1.1148 109.62 -115.37 110.19 1.4997 -IC HG1 CGT *CG1 CG6 1.1148 109.62 123.79 114.12 1.5387 -IC CGT CG1 NG2 CG3 1.5520 110.19 177.33 115.54 1.5017 -IC CG3 CG1 *NG2 HG21 1.5017 115.54 122.50 107.57 1.0057 -IC CG3 CG1 *NG2 HG22 1.5017 115.54 -125.48 106.76 1.0184 -IC CG1 NG2 CG3 CG4 1.4997 115.54 58.81 109.20 1.5329 -IC CG4 NG2 *CG3 HG31 1.5329 109.20 122.16 105.67 1.1031 -IC CG4 NG2 *CG3 HG32 1.5329 109.20 -121.59 105.38 1.1034 -IC NG2 CG3 CG4 CG5 1.5017 109.20 -54.65 110.62 1.5388 -IC CG5 CG3 *CG4 HG41 1.5388 110.62 120.78 109.91 1.1136 -IC CG5 CG3 *CG4 HG42 1.5388 110.62 -121.22 109.75 1.1132 -IC CG3 CG4 CG5 CG6 1.5329 110.62 54.76 111.04 1.5388 -IC CG6 CG4 *CG5 HG51 1.5388 111.04 121.50 109.70 1.1146 -IC CG6 CG4 *CG5 HG52 1.5388 111.04 -121.04 109.48 1.1142 -IC CG5 CG1 *CG6 HG61 1.5388 112.23 -121.77 109.64 1.1131 -IC CG5 CG1 *CG6 HG62 1.5388 112.23 120.96 109.15 1.1133 - - -PRES 2MPR 1.00 ! C7H14N2O (01OH07(R)D), cacha -! This compound has 3-methylamine piperidine at gamma position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 ! HG31 HG32 -ATOM HT1 HGP1 0.47 ! \ / -GROUP ! OG (+1) NG2--CG3 -ATOM CGT CG321 -0.18 ! || / \ -ATOM HGT1 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 -ATOM HGT2 HGA2 0.09 ! / HT1 \ / -GROUP ! CC3 CG6--CG5 -ATOM CG1 CG314 0.29 ! \ -ATOM HG1 HGA1 0.09 ! O24 CC2 -ATOM NG2 NG3P2 -0.40 ! || / -ATOM HG21 HGP2 0.32 ! H Me21 C22 C24 CC1 -ATOM HG22 HGP2 0.32 ! | \ / \ / \ / \ -ATOM CG3 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2 -ATOM HG31 HGA2 0.09 ! / \ | / || -ATOM HG32 HGA2 0.09 ! C11 C13---C17 OA1 -GROUP ! Me19 | | | -ATOM CG4 CG321 -0.18 ! C1 | C9 C14 C16 -ATOM HG41 HGA2 0.09 ! / \|/ \ / \ / -ATOM HG42 HGA2 0.09 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM CG5 CG321 -0.18 ! C3 C5 C7 -ATOM HG51 HGA2 0.09 ! / \ / \ / \ -ATOM HG52 HGA2 0.09 ! HO C4 C6 OH -GROUP -ATOM CG6 CG321 -0.18 ! 2MPR (01OH07(R)D) -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 NG2 -BOND NG2 HG21 NG2 HG22 NG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 - -IC OG CG NT CGT 1.2249 120.85 2.25 124.27 1.4568 -IC CG NT CGT HGT1 1.3396 124.27 30.47 110.37 1.1163 -IC HGT1 NT *CGT HGT2 1.1163 110.37 -116.64 108.59 1.1139 -IC HGT1 NT *CGT CG1 1.1163 110.37 122.29 114.28 1.5472 -IC NT CGT CG1 HG1 1.4568 114.28 59.06 109.88 1.1157 -IC HG1 CGT *CG1 NG2 1.1157 109.88 -114.17 109.66 1.4973 -IC HG1 CGT *CG1 CG6 1.1157 109.88 124.35 113.41 1.5401 -IC CGT CG1 NG2 CG3 1.5472 109.66 -178.06 116.32 1.5005 -IC CG3 CG1 *NG2 HG21 1.5005 116.32 127.76 109.81 1.0015 -IC CG3 CG1 *NG2 HG22 1.5005 116.32 -119.58 107.88 1.0283 -IC CG1 NG2 CG3 CG4 1.4973 116.32 55.95 110.16 1.5319 -IC CG4 NG2 *CG3 HG31 1.5319 110.16 123.18 105.12 1.1032 -IC CG4 NG2 *CG3 HG32 1.5319 110.16 -121.78 104.60 1.1046 -IC NG2 CG3 CG4 CG5 1.5005 110.16 -54.81 110.24 1.5379 -IC CG5 CG3 *CG4 HG41 1.5379 110.24 120.63 109.71 1.1131 -IC CG5 CG3 *CG4 HG42 1.5379 110.24 -121.15 109.61 1.1124 -IC CG3 CG4 CG5 CG6 1.5319 110.24 56.12 110.68 1.5379 -IC CG6 CG4 *CG5 HG51 1.5379 110.68 121.42 109.84 1.1137 -IC CG6 CG4 *CG5 HG52 1.5379 110.68 -120.66 109.46 1.1142 -IC CG5 CG1 *CG6 HG61 1.5379 112.67 -121.48 109.11 1.1130 -IC CG5 CG1 *CG6 HG62 1.5379 112.67 121.55 108.86 1.1125 - - - -!End of Pablo's compounds -!Start of Rana's and Swan's compounds - -RESI 2AMP 0.00 ! C7H8N2O 2-acetamide pyridine, cacha -! Made in order to build Polli's compounds (Rana & Swan) -GROUP -ATOM NZ NG2R60 -0.600 -GROUP -ATOM CE1 CG2R64 0.600 ! O NZ---CE2 -GROUP ! || // \\ -ATOM CD1 CG2R61 -0.115 ! CM--C--NE--CE1 CD2 -ATOM HD1 HGR61 0.115 ! | \ ___ / -GROUP ! HE CD1---CG -ATOM CE2 CG2R61 0.180 -ATOM HE2 HGR62 0.120 ! 2AMP -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 -GROUP -ATOM NE NG2S1 -0.620 -ATOM HE HGP1 0.320 -ATOM C CG2O1 0.550 -ATOM O OG2D1 -0.550 -ATOM CM CG331 -0.27 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 - -BOND CG HG CG CD1 CD1 HD1 CD1 CE1 CE1 NZ -BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CG -BOND CE1 NE NE HE NE C C O -BOND C CM CM HM1 CM HM2 CM HM3 -IMPR C CM NE O -IMPR CE1 CD1 NZ NE - -IC CG CD1 CE1 NZ 1.4062 118.77 0.00 121.31 1.3330 -IC CD1 CE1 NZ CE2 1.4051 121.31 0.00 120.60 1.3284 -IC CE1 NZ CE2 CD2 1.3330 120.60 0.00 122.45 1.4013 -IC CD1 CD2 *CG HG 1.4062 118.83 -180.00 120.71 1.0807 -IC CE1 CG *CD1 HD1 1.4051 118.77 180.00 119.96 1.0752 -IC CE2 CG *CD2 HD2 1.4013 118.04 -180.00 121.24 1.0783 -IC NZ CD1 *CE1 NE 1.3330 121.31 -180.00 127.83 1.3987 -IC NZ CD2 *CE2 HE2 1.3284 122.45 -180.00 122.15 1.0814 -IC CD1 CE1 NE C 1.4051 127.83 0.00 128.89 1.3256 -IC C CE1 *NE HE 1.3256 128.89 180.00 109.18 0.9866 -IC CE1 NE C CM 1.3987 128.89 180.00 115.52 1.4775 -IC CM NE *C O 1.4775 115.52 -180.00 123.87 1.2197 -IC O C CM HM1 1.2197 120.61 119.56 110.14 1.1102 -IC O C CM HM2 1.2197 120.61 0.00 109.25 1.1117 -IC O C CM HM3 1.2197 120.61 -119.56 110.14 1.1102 - -RESI 3AMP 0.00 ! C7H8N2O 3-acetamide pyridine, cacha -! Made in order to build Polli's compounds (Rana & Swan) -! Taken from Acetamide and 4-Amino pyridine -GROUP -ATOM NZ NG2R60 -0.600 -GROUP -ATOM CE1 CG2R61 0.180 -ATOM HE1 HGR62 0.120 ! O CE1--NZ -GROUP ! || // \\ -ATOM CE2 CG2R61 0.180 ! CM--C--ND--CD1 CE2 -ATOM HE2 HGR62 0.120 ! | \ ___ / -GROUP ! HD CG---CD2 -ATOM CD1 CG2R61 0.300 -GROUP ! 3AMP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 -GROUP -ATOM ND NG2S1 -0.620 -ATOM HD HGP1 0.320 -ATOM C CG2O1 0.550 -ATOM O OG2D1 -0.550 -ATOM CM CG331 -0.27 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 - -BOND CG HG CG CD1 CD1 CE1 CE1 HE1 CE1 NZ -BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CG -BOND CD1 ND ND HD ND C C O -BOND C CM CM HM1 CM HM2 CM HM3 -IMPR C CM ND O - -IC CG CD1 CE1 NZ 1.4078 116.24 0.00 123.96 1.3381 -IC CD1 CE1 NZ CE2 1.4129 123.96 0.00 118.93 1.3292 -IC CE1 NZ CE2 CD2 1.3381 118.93 0.00 122.82 1.4035 -IC CD1 CD2 *CG HG 1.4078 120.04 -180.00 120.23 1.0783 -IC CE1 CG *CD1 ND 1.4129 116.24 -180.00 116.49 1.4213 -IC CE2 CG *CD2 HD2 1.4035 118.00 180.00 121.42 1.0782 -IC NZ CD1 *CE1 HE1 1.3381 123.96 180.00 121.22 1.0791 -IC NZ CD2 *CE2 HE2 1.3292 122.82 -180.00 122.14 1.0813 -IC CE1 CD1 ND C 1.4129 127.27 0.00 126.90 1.3351 -IC C CD1 *ND HD 1.3351 126.90 -180.00 115.12 0.9890 -IC CD1 ND C CM 1.4213 126.90 -180.00 115.67 1.4776 -IC CM ND *C O 1.4776 115.67 180.00 123.60 1.2198 -IC O C CM HM1 1.2198 120.73 119.43 110.22 1.1101 -IC O C CM HM2 1.2198 120.73 0.00 109.14 1.1120 -IC O C CM HM3 1.2198 120.73 -119.43 110.22 1.1101 - -RESI 2AMF 0.00 ! C8H9NO2 2-acetamide phenol, cacha -! Made in order to build Polli's compounds (Rana & Swan) - -GROUP -ATOM CM CG331 -0.27 ! O CD2--CE2 -ATOM HM1 HGA3 0.09 ! || // \\ -ATOM HM2 HGA3 0.09 ! CM--C--N---CZ CP -ATOM HM3 HGA3 0.09 ! | \ ___ / -GROUP ! H CD1---CE2 -ATOM C CG2O1 0.52 ! | -ATOM O OG2D1 -0.52 ! OH(D) -GROUP -ATOM N NG2S1 -0.47 ! 2AMF -ATOM H HGP1 0.33 -ATOM CZ CG2R61 0.14 -GROUP -ATOM CD1 CG2R61 0.11 -ATOM OD OG311 -0.53 -ATOM HOD HGP1 0.42 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 - -BOND CM HM1 CM HM2 CM HM3 CM C -BOND C O C N N H N CZ -BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP -BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -IMPR C CM N O - -IC N C CM HM1 1.3407 115.20 180.00 109.20 1.1118 -IC HM1 C *CM HM2 1.1118 109.20 119.48 110.20 1.1102 -IC HM1 C *CM HM3 1.1118 109.20 -119.48 110.20 1.1102 -IC N CM *C O 1.3407 115.20 -180.00 119.94 1.2226 -IC CM C N CZ 1.4807 115.20 -180.00 130.65 1.4232 -IC CZ C *N H 1.4232 130.65 180.00 118.72 0.9928 -IC C N CZ CD1 1.3407 130.65 180.00 115.77 1.4149 -IC CD1 N *CZ CD2 1.4149 115.77 -180.00 125.20 1.4017 -IC N CZ CD1 CE1 1.4232 115.77 -180.00 120.37 1.4002 -IC CE1 CZ *CD1 OD 1.4002 120.37 180.00 120.75 1.4188 -IC CZ CD1 OD HOD 1.4149 120.75 -180.00 107.60 0.9602 -IC CZ CD1 CE1 CP 1.4149 120.37 0.00 120.00 1.4013 -IC CP CD1 *CE1 HE1 1.4013 120.00 180.00 120.56 1.0796 -IC CD1 CE1 CP CE2 1.4002 120.00 0.00 119.97 1.3995 -IC CE2 CE1 *CP HP 1.3995 119.97 180.00 120.14 1.0810 -IC CD2 CP *CE2 HE2 1.4022 120.11 180.00 120.11 1.0811 -IC CE2 CZ *CD2 HD2 1.4022 120.52 180.00 120.79 1.0784 -IC HM1 C *CM HM2 1.1118 109.20 119.48 110.20 1.1102 -IC HM1 C *CM HM3 1.1118 109.20 -119.48 110.20 1.1102 -IC HM1 CM C N 1.1118 109.20 180.00 115.20 1.3407 -IC N CM *C O 1.3407 115.20 -180.00 119.94 1.2226 -IC CM C N CZ 1.4807 115.20 -180.00 130.65 1.4232 -IC CZ C *N H 1.4232 130.65 180.00 118.72 0.9928 -IC C N CZ CD1 1.3407 130.65 180.00 115.77 1.4149 -IC CD1 N *CZ CD2 1.4149 115.77 -180.00 125.20 1.4017 -IC N CZ CD1 CE1 1.4232 115.77 -180.00 120.37 1.4002 -IC CE1 CZ *CD1 OD 1.4002 120.37 180.00 120.75 1.4188 -IC CZ CD1 OD HOD 1.4149 120.75 -180.00 107.60 0.9602 -IC CZ CD1 CE1 CP 1.4149 120.37 0.00 120.00 1.4013 -IC CP CD1 *CE1 HE1 1.4013 120.00 180.00 120.56 1.0796 -IC CD1 CE1 CP CE2 1.4002 120.00 0.00 119.97 1.3995 -IC CE2 CE1 *CP HP 1.3995 119.97 180.00 120.14 1.0810 -IC CD2 CP *CE2 HE2 1.4022 120.11 180.00 120.11 1.0811 -IC CE2 CZ *CD2 HD2 1.4022 120.52 180.00 120.79 1.0784 - - - -PRES 2APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-2-Amino Pyridine GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 ! CJ1--CK1 -ATOM HC3B HGA2 0.09 ! // \\ -GROUP ! OA1 CY CJ -ATOM CG CG2O1 0.52 ! | / \ __ / -ATOM OG OG2D1 -0.52 ! O24 CA--OA2---CB CJ2--CK2 -GROUP ! || | -ATOM NG NG2S1 -0.47 ! OH Me21 C22 C24 CC1 CC3 NG NZ---CE2 -ATOM HG HGP1 0.33 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM CZ CG2R64 0.44 ! C12 Me18 C20 C23 NH CC2 CG CZ CP -GROUP ! / \ | / || \ __ / -ATOM CD1 CG2R61 -0.115 ! C11 C13---C17 OG CD1--CE1 -ATOM HD1 HGR61 0.115 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CE1 CG2R61 -0.115 ! / \|/ \ / \ / -ATOM HE1 HGR61 0.115 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM NZ NG2R60 -0.600 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CE2 CG2R61 0.180 ! HO C4 C6 OH -ATOM HE2 HGR62 0.120 -GROUP ! 2APP -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CG OG CG NG NG HG NG CZ -BOND CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 NG OG -IMPR CZ CD1 NZ NG - -IC CC1 CA OA2 CB 1.5262 109.01 178.05 116.10 1.4465 -IC HB1 CB OA2 CA 1.1154 110.02 65.56 116.10 1.3439 -IC HB2 CB OA2 CA 1.1163 110.83 -53.21 116.10 1.3439 -IC CY CB OA2 CA 1.5059 113.59 -172.68 116.10 1.3439 -IC CJ2 CY CB OA2 1.4053 121.33 -117.38 113.59 1.4465 -IC CJ1 CY CB OA2 1.4046 119.17 62.26 113.59 1.4465 -IC CJ1 CJ2 *CY CB 1.4046 119.50 179.63 121.33 1.5059 -IC CJ2 CY CB HB1 1.4053 121.33 5.26 108.43 1.1154 -IC CJ2 CY CB HB2 1.4053 121.33 120.54 106.20 1.1163 -IC CB CY CJ1 CK1 1.5059 119.17 180.00 120.30 1.4013 -IC CB CY CJ2 CK2 1.5059 121.33 -179.83 120.18 1.4021 -IC CY CJ1 CK1 CQ 1.4046 120.30 -0.04 119.97 1.4011 -IC CJ1 CK1 CQ CK2 1.4013 119.97 0.26 120.01 1.4014 -IC CK1 CQ CK2 CJ2 1.4011 120.01 -0.08 120.03 1.4021 -IC CK1 CY *CJ1 HJ1 1.4013 120.30 -179.72 119.65 1.0800 -IC CK2 CY *CJ2 HJ2 1.4021 120.18 179.57 120.00 1.0798 -IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0806 -IC CQ CJ2 *CK2 HK2 1.4014 120.03 179.68 120.00 1.0809 -IC CK1 CK2 *CQ HQ 1.4011 120.01 179.51 120.01 1.0810 -IC CC2 CC3 CG NG 1.5506 112.89 -51.60 116.27 1.3339 -IC NG CC3 *CG OG 1.3339 116.27 -171.32 119.51 1.2231 -IC CG CZ *NG HG 1.3339 129.72 179.61 108.48 0.9872 -IC CC3 CG NG CZ 1.4983 116.27 -177.09 129.72 1.4019 -IC CG NG CZ CD1 1.3339 129.72 -1.35 127.25 1.4046 -IC NG CZ CD1 CE1 1.4019 127.25 -179.67 118.62 1.4059 -IC CZ CD1 CE1 CP 1.4046 118.62 0.11 118.91 1.4033 -IC CD1 CE1 CP CE2 1.4059 118.91 0.05 118.00 1.4015 -IC CE1 CP CE2 NZ 1.4033 118.00 0.00 122.46 1.3291 -IC CZ CE1 *CD1 HD1 1.4046 118.62 -179.85 120.00 1.0758 -IC CD1 CP *CE1 HE1 1.4059 118.91 -179.93 120.66 1.0804 -IC CE1 CE2 *CP HP 1.4033 118.00 -179.93 120.73 1.0781 -IC CP NZ *CE2 HE2 1.4015 122.46 -179.90 115.36 1.0811 - - -PRES 3APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-3-Amino Pyridine GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! CJ1--CK1 -ATOM HC3A HGA2 0.09 ! // \\ -ATOM HC3B HGA2 0.09 ! OA1 CY CJ -GROUP ! | / \ __ / -ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 -ATOM OG OG2D1 -0.52 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OG CD1--CE1 -ATOM CD1 CG2R61 -0.115 ! Me19 | | | -ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15 -ATOM HE1 HGR61 0.115 ! | | | -GROUP ! C3 C5 C7 -ATOM CP CG2R61 0.180 ! / \ / \ / \ -ATOM HP HGR62 0.120 ! HO C4 C6 OH -GROUP -ATOM NZ NG2R60 -0.600 ! 3APP -GROUP -ATOM CD2 CG2R61 0.180 -ATOM HD2 HGR62 0.120 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 NG OG - -IC CC1 CA OA2 CB 1.5266 108.91 178.06 116.23 1.4463 -IC HC1 CC1 CA OA2 1.1142 106.59 -130.75 108.91 1.3434 -IC HB1 CB OA2 CA 1.1155 110.00 65.28 116.23 1.3434 -IC HB2 CB OA2 CA 1.1162 110.85 -53.55 116.23 1.3434 -IC CY CB OA2 CA 1.5060 113.54 -173.02 116.23 1.3434 -IC CJ2 CY CB OA2 1.4052 121.32 -119.04 113.54 1.4463 -IC CJ1 CY CB OA2 1.4048 119.18 60.58 113.54 1.4463 -IC CJ1 CJ2 *CY CB 1.4048 119.50 179.62 121.32 1.5060 -IC CJ2 CY CB HB1 1.4052 121.32 3.54 108.43 1.1155 -IC CJ2 CY CB HB2 1.4052 121.32 118.88 106.21 1.1162 -IC CB CY CJ1 CK1 1.5060 119.18 -179.91 120.31 1.4013 -IC CB CY CJ2 CK2 1.5060 121.32 -179.85 120.18 1.4020 -IC CY CJ1 CK1 CQ 1.4048 120.31 -0.14 119.96 1.4010 -IC CJ1 CK1 CQ CK2 1.4013 119.96 0.31 120.01 1.4014 -IC CK1 CQ CK2 CJ2 1.4010 120.01 -0.07 120.03 1.4020 -IC CK1 CY *CJ1 HJ1 1.4013 120.31 -179.69 119.67 1.0799 -IC CK2 CY *CJ2 HJ2 1.4020 120.18 179.59 120.02 1.0799 -IC CQ CJ1 *CK1 HK1 1.4010 119.96 -179.53 120.06 1.0806 -IC CQ CJ2 *CK2 HK2 1.4014 120.03 179.71 119.99 1.0809 -IC CK1 CK2 *CQ HQ 1.4010 120.01 179.51 120.00 1.0810 -IC CC2 CC3 CG NG 1.5518 114.60 -1.21 117.28 1.3433 -IC CG CZ *NG HG 1.3433 128.03 179.74 114.63 0.9895 -IC NG CC3 *CG OG 1.3433 117.28 179.83 119.35 1.2229 -IC CC3 CG NG CZ 1.5020 117.28 -180.00 128.03 1.4225 -IC CG NG CZ CD2 1.3433 128.03 0.97 126.45 1.4111 -IC NG CZ CD2 NZ 1.4225 126.45 -179.92 123.66 1.3358 -IC CZ CD2 NZ CP 1.4111 123.66 0.08 119.08 1.3292 -IC CD2 NZ CP CE1 1.3358 119.08 0.01 122.82 1.4031 -IC NZ CP CE1 CD1 1.3292 122.82 -0.03 118.00 1.4059 -IC CZ NZ *CD2 HD2 1.4111 123.66 179.94 114.79 1.0796 -IC CZ CE1 *CD1 HD1 1.4072 119.79 179.97 120.05 1.0788 -IC NZ CE1 *CP HP 1.3292 122.82 -179.97 122.13 1.0811 -IC CP CD1 *CE1 HE1 1.4031 118.00 -179.98 121.40 1.0780 - - -PRES 4APP 0.00 ! C16H15N2O3 Alpha-Benzyl Gamma-4-Amino Pyridine GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! CJ1--CK1 -ATOM HC3A HGA2 0.09 ! // \\ -ATOM HC3B HGA2 0.09 ! OA1 CY CJ -GROUP ! | / \ __ / -ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 -ATOM OG OG2D1 -0.52 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 -ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ NZ -ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OG CD1--CE1 -ATOM CD1 CG2R61 -0.115 ! Me19 | | | -ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CE1 CG2R61 0.180 ! C2 C10 C8 C15 -ATOM HE1 HGR62 0.120 ! | | | -GROUP ! C3 C5 C7 -ATOM NZ NG2R60 -0.600 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM CE2 CG2R61 0.180 -ATOM HE2 HGR62 0.120 ! 4APP -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 NZ -BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 NG OG - -IC CC1 CA OA2 CB 1.5239 109.11 -178.78 115.31 1.4471 -IC HC1 CC1 CA OA2 1.1142 106.36 -134.92 109.11 1.3428 -IC HB1 CB OA2 CA 1.1164 110.53 59.14 115.31 1.3428 -IC HB2 CB OA2 CA 1.1163 110.59 -59.32 115.31 1.3428 -IC CY CB OA2 CA 1.5039 113.58 179.91 115.31 1.3428 -IC CJ2 CY CB OA2 1.4046 120.24 -90.36 113.58 1.4471 -IC CJ1 CY CB OA2 1.4046 120.15 88.42 113.58 1.4471 -IC CJ1 CJ2 *CY CB 1.4046 119.59 178.79 120.24 1.5039 -IC CJ2 CY CB HB1 1.4046 120.24 32.16 107.39 1.1164 -IC CJ2 CY CB HB2 1.4046 120.24 147.07 107.36 1.1163 -IC CB CY CJ1 CK1 1.5039 120.15 -179.79 120.20 1.4015 -IC CB CY CJ2 CK2 1.5039 120.24 179.88 120.19 1.4014 -IC CY CJ1 CK1 CQ 1.4046 120.20 0.22 119.97 1.4011 -IC CJ1 CK1 CQ CK2 1.4015 119.97 0.48 120.05 1.4013 -IC CK1 CQ CK2 CJ2 1.4011 120.05 -0.39 119.98 1.4014 -IC CK1 CY *CJ1 HJ1 1.4015 120.20 -179.58 119.84 1.0799 -IC CK2 CY *CJ2 HJ2 1.4014 120.19 179.62 119.87 1.0801 -IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0807 -IC CQ CJ2 *CK2 HK2 1.4013 119.98 179.84 119.99 1.0807 -IC CK1 CK2 *CQ HQ 1.4011 120.05 -179.99 119.97 1.0807 -IC CC2 CC3 CG NG 1.5519 114.52 13.37 116.90 1.3446 -IC CG CZ *NG HG 1.3446 129.26 179.52 114.04 0.9891 -IC NG CC3 *CG OG 1.3446 116.90 179.10 119.13 1.2233 -IC CC3 CG NG CZ 1.5018 116.90 -179.26 129.26 1.4198 -IC CG NG CZ CD1 1.3446 129.26 13.81 125.21 1.4032 -IC NG CZ CD1 CE1 1.4198 125.21 -179.01 118.21 1.4006 -IC CZ CD1 CE1 NZ 1.4032 118.21 0.20 122.53 1.3294 -IC CD1 CE1 NZ CE2 1.4006 122.53 0.20 119.84 1.3282 -IC CE1 NZ CE2 CD2 1.3294 119.84 -0.22 122.41 1.4002 -IC CE1 CZ *CD1 HD1 1.4006 118.21 -179.44 122.09 1.0759 -IC CE2 CZ *CD2 HD2 1.4002 118.32 -179.68 121.19 1.0764 -IC NZ CD1 *CE1 HE1 1.3294 122.53 180.00 122.17 1.0810 -IC NZ CD2 *CE2 HE2 1.3282 122.41 -179.87 122.39 1.0812 - - -PRES 2APD 0.00 ! C7H7N2O Gamma-2-Amino Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CM3 NG NZ---CE2 -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CGP CZ CP -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OGP CD1--CE1 -ATOM CZ CG2R64 0.44 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM NZ NG2R60 -0.600 ! / \|/ \ / \ / -GROUP ! C2 C10 C8 C15 -ATOM CE2 CG2R61 0.180 ! | | | -ATOM HE2 HGR62 0.120 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 -0.115 ! HO C4 C6 OH -ATOM HP HGR61 0.115 -GROUP ! 2APD -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR62 0.115 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG -IMPR CZ CD1 NZ NG - -IC CC2 CC3 CG NG 1.5492 112.40 -59.01 115.58 1.3349 -IC CG CZ *NG HG 1.3349 129.91 179.75 110.72 0.9908 -IC NG CC3 *CG OG 1.3349 115.58 -178.53 120.70 1.2263 -IC CC3 CG NG CZ 1.4933 115.58 179.53 129.91 1.4027 -IC CG NG CZ CD1 1.3349 129.91 -0.74 126.80 1.4060 -IC NG CZ CD1 CE1 1.4027 126.80 -179.83 118.92 1.4057 -IC CZ CD1 CE1 CP 1.4060 118.92 0.05 118.91 1.4029 -IC CD1 CE1 CP CE2 1.4057 118.91 0.03 117.98 1.4010 -IC CE1 CP CE2 NZ 1.4029 117.98 0.00 122.23 1.3271 -IC CZ CE1 *CD1 HD1 1.4060 118.92 -179.87 119.87 1.0753 -IC CD1 CP *CE1 HE1 1.4057 118.91 -179.95 120.76 1.0796 -IC CE1 CE2 *CP HP 1.4029 117.98 -179.95 120.75 1.0774 -IC CP NZ *CE2 HE2 1.4010 122.23 -179.94 115.28 1.0808 - - -PRES 3APD 0.00 ! C7H7N2O Gamma-3-Amino Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CM3 NG CD2---NZ -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CGP CZ CP -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OGP CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ / -ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM NZ NG2R60 -0.600 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 0.180 ! HO C4 C6 OH -ATOM HP HGR62 0.120 -GROUP ! 3APD -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR62 0.115 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5535 114.91 -48.02 117.54 1.3422 -IC CG CZ *NG HG 1.3422 128.46 -179.57 113.64 1.0156 -IC NG CC3 *CG OG 1.3422 117.54 -179.06 119.46 1.2281 -IC CC3 CG NG CZ 1.5030 117.54 -179.13 128.46 1.4197 -IC CG NG CZ CD2 1.3422 128.46 -3.17 126.55 1.4108 -IC NG CZ CD2 NZ 1.4197 126.55 179.85 124.13 1.3390 -IC CZ CD2 NZ CP 1.4108 124.13 -0.43 118.24 1.3305 -IC CD2 NZ CP CE1 1.3390 118.24 0.10 123.37 1.4034 -IC NZ CP CE1 CD1 1.3305 123.37 0.07 117.85 1.4044 -IC CZ NZ *CD2 HD2 1.4108 124.13 -179.72 114.91 1.0790 -IC CZ CE1 *CD1 HD1 1.4056 119.87 -179.90 120.63 1.0809 -IC NZ CE1 *CP HP 1.3305 123.37 179.97 121.76 1.0804 -IC CP CD1 *CE1 HE1 1.4034 117.85 179.97 121.01 1.0770 - - -PRES 4APD 0.00 ! C7H7N2O Gamma-4-Amino Pyridine GA CDCA Amide (alpha-deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CD1 CG2R61 -0.115 ! / \|/ \ / \ / -ATOM HD1 HGR61 0.115 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM CE1 CG2R61 0.180 ! C3 C5 C7 -ATOM HE1 HGR62 0.120 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM NZ NG2R60 -0.600 -GROUP ! 4APD -ATOM CE2 CG2R61 0.180 -ATOM HE2 HGR62 0.120 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 NZ -BOND NZ CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5535 114.98 -47.60 117.27 1.3441 -IC CG CZ *NG HG 1.3441 129.78 -179.11 112.90 1.0148 -IC NG CC3 *CG OG 1.3441 117.27 -178.79 119.11 1.2283 -IC CC3 CG NG CZ 1.5032 117.27 -179.47 129.78 1.4177 -IC CG NG CZ CD1 1.3441 129.78 -75.00 125.48 1.4027 -IC NG CZ CD1 CE1 1.4177 125.48 178.96 118.11 1.4012 -IC CZ CD1 CE1 NZ 1.4027 118.11 -0.21 123.10 1.3307 -IC CD1 CE1 NZ CE2 1.4012 123.10 -0.04 118.95 1.3315 -IC CE1 NZ CE2 CD2 1.3307 118.95 -0.04 122.87 1.3990 -IC CE1 CZ *CD1 HD1 1.4012 118.11 179.50 121.85 1.0751 -IC CE2 CZ *CD2 HD2 1.3990 118.37 179.96 120.58 1.0785 -IC NZ CD1 *CE1 HE1 1.3307 123.10 -179.94 121.79 1.0804 -IC NZ CD2 *CE2 HE2 1.3315 122.87 179.77 121.77 1.0804 - -PRES 2AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-2-Amino Phenol GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! CJ1--CK1 -ATOM HC3A HGA2 0.09 ! // \\ -ATOM HC3B HGA2 0.09 ! OA1 CY CJ -GROUP ! | / \ __ / -ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 -ATOM OG OG2D1 -0.52 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 -ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OG CD1--CE1 -ATOM CD1 CG2R61 0.11 ! Me19 | | | | -ATOM OD OG311 -0.53 ! C1 | C9 C14 C16 OH(D) -ATOM HOD HGP1 0.42 ! / \|/ \ / \ / -GROUP ! C2 C10 C8 C15 -ATOM CE1 CG2R61 -0.115 ! | | | -ATOM HE1 HGR61 0.115 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 -0.115 ! HO C4 C6 OH -ATOM HP HGR61 0.115 -GROUP ! 2AFP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP -BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 NG OG - -IC CC1 CA OA2 CB 1.5213 109.18 176.21 116.81 1.4508 -IC HC1 CC1 CA OA2 1.1144 106.26 -147.37 109.18 1.3426 -IC HB1 CB OA2 CA 1.1133 108.22 148.39 116.81 1.3426 -IC HB2 CB OA2 CA 1.1175 112.74 32.40 116.81 1.3426 -IC CY CB OA2 CA 1.5072 114.91 -92.05 116.81 1.3426 -IC CJ2 CY CB OA2 1.4049 120.41 -89.66 114.91 1.4508 -IC CJ1 CY CB OA2 1.4040 119.97 89.00 114.91 1.4508 -IC CJ1 CJ2 *CY CB 1.4040 119.61 178.67 120.41 1.5072 -IC CJ2 CY CB HB1 1.4049 120.41 30.54 107.06 1.1133 -IC CJ2 CY CB HB2 1.4049 120.41 143.47 108.08 1.1175 -IC CB CY CJ1 CK1 1.5072 119.97 -179.11 120.21 1.4011 -IC CB CY CJ2 CK2 1.5072 120.41 179.16 120.17 1.4015 -IC CY CJ1 CK1 CQ 1.4040 120.21 0.12 119.97 1.4012 -IC CJ1 CK1 CQ CK2 1.4011 119.97 0.14 120.06 1.4013 -IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.07 119.97 1.4015 -IC CK1 CY *CJ1 HJ1 1.4011 120.21 179.64 119.77 1.0808 -IC CK2 CY *CJ2 HJ2 1.4015 120.17 179.97 119.92 1.0795 -IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.91 119.96 1.0806 -IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.99 120.08 1.0805 -IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.91 120.01 1.0806 -IC CC2 CC3 CG NG 1.5538 115.11 -15.46 117.38 1.3413 -IC CG CZ *NG HG 1.3413 130.29 178.93 113.17 0.9900 -IC HG NG CG OG 0.9900 116.53 176.72 123.61 1.2237 -IC CC3 CG NG CZ 1.5004 117.38 175.23 130.29 1.4278 -IC CG NG CZ CD1 1.3413 130.29 -22.14 127.51 1.4180 -IC NG CZ CD1 OD 1.4278 127.51 -0.04 124.65 1.4137 -IC CZ CD1 OD HOD 1.4180 124.65 20.40 106.30 0.9750 -IC NG CZ CD1 CE1 1.4278 127.51 -178.75 119.88 1.4002 -IC CZ CD1 CE1 CP 1.4180 119.88 -0.93 120.65 1.3996 -IC CD1 CE1 CP CE2 1.4002 120.65 0.22 119.87 1.3982 -IC CE1 CP CE2 CD2 1.3996 119.87 0.26 119.87 1.3997 -IC CD1 CD2 *CP HP 2.4326 60.10 179.91 150.25 1.0810 -IC CE2 CZ *CD2 HD2 1.3997 120.98 -179.92 119.69 1.0796 -IC CP CD1 *CE1 HE1 1.3996 120.65 -179.71 119.51 1.0809 -IC CP CD2 *CE2 HE2 1.3982 119.87 -179.89 120.17 1.0811 - -PRES 3AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-3-Amino Phenol GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! CJ1--CK1 -ATOM HC3A HGA2 0.09 ! // \\ -ATOM HC3B HGA2 0.09 ! OA1 CY CJ -GROUP ! | / \ __ / -ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 -ATOM OG OG2D1 -0.52 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 -ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OG CD1--CE1 -ATOM CD1 CG2R61 -0.115 ! Me19 | | | | -ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 OH(E) -GROUP ! / \|/ \ / \ / -ATOM CE1 CG2R61 0.11 ! C2 C10 C8 C15 -ATOM OE OG311 -0.53 ! | | | -ATOM HOE HGP1 0.42 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 -0.115 ! HO C4 C6 OH -ATOM HP HGR61 0.115 -GROUP ! 3AFP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 OE OE HOE CE1 CP -BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 NG OG - -IC CC1 CA OA2 CB 1.5213 109.19 176.53 116.82 1.4508 -IC HC1 CC1 CA OA2 1.1144 106.19 -147.97 109.19 1.3424 -IC HB1 CB OA2 CA 1.1133 108.20 148.28 116.82 1.3424 -IC HB2 CB OA2 CA 1.1175 112.72 32.34 116.82 1.3424 -IC CY CB OA2 CA 1.5073 114.94 -92.14 116.82 1.3424 -IC CJ2 CY CB OA2 1.4049 120.41 -89.70 114.94 1.4508 -IC CJ1 CY CB OA2 1.4040 119.97 89.00 114.94 1.4508 -IC CJ1 CJ2 *CY CB 1.4040 119.61 178.70 120.41 1.5073 -IC CJ2 CY CB HB1 1.4049 120.41 30.50 107.07 1.1133 -IC CJ2 CY CB HB2 1.4049 120.41 143.43 108.09 1.1175 -IC CB CY CJ1 CK1 1.5073 119.97 -179.14 120.22 1.4011 -IC CB CY CJ2 CK2 1.5073 120.41 179.20 120.17 1.4015 -IC CY CJ1 CK1 CQ 1.4040 120.22 0.11 119.97 1.4012 -IC CJ1 CK1 CQ CK2 1.4011 119.97 0.14 120.06 1.4013 -IC CK1 CQ CK2 CJ2 1.4012 120.06 -0.08 119.97 1.4015 -IC CK1 CY *CJ1 HJ1 1.4011 120.22 179.64 119.75 1.0808 -IC CK2 CY *CJ2 HJ2 1.4015 120.17 179.98 119.90 1.0795 -IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.91 119.95 1.0806 -IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.99 120.07 1.0805 -IC CK1 CK2 *CQ HQ 1.4012 120.06 -179.90 120.01 1.0806 -IC CC2 CC3 CG NG 1.5550 116.14 -6.99 117.40 1.3442 -IC CG CZ *NG HG 1.3442 129.55 175.98 113.63 0.9888 -IC HG NG CG OG 0.9888 116.71 177.69 124.09 1.2224 -IC CC3 CG NG CZ 1.5026 117.40 171.67 129.55 1.4221 -IC CG NG CZ CD1 1.3442 129.55 8.58 125.65 1.4019 -IC NG CZ CD1 CE1 1.4221 125.65 -176.91 120.47 1.3983 -IC CZ CD1 CE1 OE 1.4019 120.47 -179.93 119.61 1.4070 -IC CD1 CE1 OE HOE 1.3983 119.61 173.29 107.72 0.9583 -IC CZ CD1 CE1 CP 1.4019 120.47 0.29 120.28 1.3988 -IC CD1 CE1 CP CE2 1.3983 120.28 0.19 119.83 1.4012 -IC CE1 CP CE2 CD2 1.3988 119.83 -0.22 119.70 1.4012 -IC CD1 CD2 *CP HP 2.4258 59.83 -179.40 149.86 1.0795 -IC CE1 CZ *CD1 HD1 1.3983 120.47 -179.99 121.26 1.0774 -IC CE2 CZ *CD2 HD2 1.4012 120.77 -179.35 119.71 1.0794 -IC CP CD2 *CE2 HE2 1.4012 119.70 -179.76 120.15 1.0810 - - -PRES 4AFP 0.00 ! C17H16NO4 Alpha-Benzyl Gamma-4-Amino Phenol GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! CJ1--CK1 -ATOM HC3A HGA2 0.09 ! // \\ -ATOM HC3B HGA2 0.09 ! OA1 CY CJ -GROUP ! | / \ __ / -ATOM CG CG2O1 0.52 ! O24 CA--OA2---CB CJ2--CK2 -ATOM OG OG2D1 -0.52 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 -ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--OH(P) -ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OG CD1--CE1 -ATOM CD1 CG2R61 -0.115 ! Me19 | | | -ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15 -ATOM HE1 HGR61 0.115 ! | | | -GROUP ! C3 C5 C7 -ATOM CE2 CG2R61 -0.115 ! / \ / \ / \ -ATOM HE2 HGR61 0.115 ! HO C4 C6 OH -GROUP -ATOM CD2 CG2R61 -0.115 ! 4AFP -ATOM HD2 HGR61 0.115 -GROUP -ATOM CP CG2R61 0.11 -ATOM OP OG311 -0.53 -ATOM HOP HGP1 0.42 -GROUP -ATOM CC1 CG311 0.17 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.90 -ATOM OA1 OG2D1 -0.63 -ATOM OA2 OG302 -0.49 -ATOM CB CG321 -0.22 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -BOND CP OP OP HOP -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 NG OG - -IC CC1 CA OA2 CB 1.5236 109.09 -178.41 115.32 1.4470 -IC HC1 CC1 CA OA2 1.1142 106.35 -136.56 109.09 1.3425 -IC HB1 CB OA2 CA 1.1165 110.58 58.38 115.32 1.3425 -IC HB2 CB OA2 CA 1.1162 110.53 -60.09 115.32 1.3425 -IC CY CB OA2 CA 1.5038 113.57 178.93 115.32 1.3425 -IC CJ2 CY CB OA2 1.4045 120.04 -86.50 113.57 1.4470 -IC CJ1 CY CB OA2 1.4046 120.35 92.29 113.57 1.4470 -IC CJ1 CJ2 *CY CB 1.4046 119.60 178.79 120.04 1.5038 -IC CJ2 CY CB HB1 1.4045 120.04 35.94 107.19 1.1165 -IC CJ2 CY CB HB2 1.4045 120.04 150.86 107.55 1.1162 -IC CB CY CJ1 CK1 1.5038 120.35 -179.80 120.19 1.4015 -IC CB CY CJ2 CK2 1.5038 120.04 179.88 120.20 1.4014 -IC CY CJ1 CK1 CQ 1.4046 120.19 0.22 119.97 1.4011 -IC CJ1 CK1 CQ CK2 1.4015 119.97 0.49 120.06 1.4013 -IC CK1 CQ CK2 CJ2 1.4011 120.06 -0.40 119.97 1.4014 -IC CK1 CY *CJ1 HJ1 1.4015 120.19 -179.59 119.87 1.0799 -IC CK2 CY *CJ2 HJ2 1.4014 120.20 179.63 119.84 1.0802 -IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.64 120.03 1.0807 -IC CQ CJ2 *CK2 HK2 1.4013 119.97 179.84 119.99 1.0807 -IC CK1 CK2 *CQ HQ 1.4011 120.06 -179.97 119.97 1.0807 -IC CC2 CC3 CG NG 1.5522 114.66 9.31 116.85 1.3446 -IC CG CZ *NG HG 1.3446 129.70 -179.80 113.69 0.9886 -IC NG CC3 *CG OG 1.3446 116.85 179.97 118.95 1.2231 -IC CC3 CG NG CZ 1.5020 116.85 178.94 129.70 1.4209 -IC CG NG CZ CD1 1.3446 129.70 -12.00 125.34 1.4023 -IC NG CZ CD1 CE1 1.4209 125.34 179.30 120.44 1.4040 -IC CZ CD1 CE1 CP 1.4023 120.44 -0.30 120.10 1.3974 -IC CD1 CE1 CP OP 1.4040 120.10 -179.94 119.57 1.4076 -IC CE1 CP OP HOP 1.3974 119.57 179.31 107.83 0.9582 -IC CD1 CE1 CP CE2 1.4040 120.10 0.00 120.00 1.3995 -IC CE1 CP CE2 CD2 1.3974 120.00 0.08 119.77 1.4034 -IC CE1 CZ *CD1 HD1 1.4040 120.44 179.44 120.86 1.0783 -IC CE2 CZ *CD2 HD2 1.4034 120.68 179.81 119.68 1.0792 -IC CP CD1 *CE1 HE1 1.3974 120.10 -179.87 120.20 1.0802 -IC CP CD2 *CE2 HE2 1.3995 119.77 179.92 119.80 1.0794 - - -PRES 2AFD 0.00 ! C8H8NO2 Gamma-2-Amino Phenol GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 ! OA1 (-0.5) -GROUP ! | -ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5) -ATOM OG OG2D1 -0.52 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 -ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OG CD1--CE1 -ATOM CD1 CG2R61 0.11 ! Me19 | | | | -ATOM OD OG311 -0.53 ! C1 | C9 C14 C16 OH(D) -ATOM HOD HGP1 0.42 ! / \|/ \ / \ / -GROUP ! C2 C10 C8 C15 -ATOM CE1 CG2R61 -0.115 ! | | | -ATOM HE1 HGR61 0.115 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 -0.115 ! HO C4 C6 OH -ATOM HP HGR61 0.115 -GROUP ! 2AFD -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 OD OD HOD CD1 CE1 CE1 HE1 CE1 CP -BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5527 114.79 -49.84 117.53 1.3436 -IC CG CZ *NG HG 1.3436 131.49 -179.00 112.13 1.0158 -IC HG NG CG OG 1.0158 116.38 178.36 123.50 1.2277 -IC CC3 CG NG CZ 1.5021 117.53 -179.31 131.49 1.4281 -IC CG NG CZ CD1 1.3436 131.49 -17.12 128.16 1.4178 -IC NG CZ CD1 OD 1.4281 128.16 -0.87 124.84 1.4130 -IC CZ CD1 OD HOD 1.4178 124.84 13.21 105.74 0.9771 -IC NG CZ CD1 CE1 1.4281 128.16 -180.00 120.02 1.4012 -IC CZ CD1 CE1 CP 1.4178 120.02 -0.79 120.69 1.3997 -IC CD1 CE1 CP CE2 1.4012 120.69 0.09 119.77 1.3979 -IC CE1 CP CE2 CD2 1.3997 119.77 0.21 119.83 1.3990 -IC CD1 CD2 *CP HP 2.4340 59.99 -179.98 150.22 1.0801 -IC CE2 CZ *CD2 HD2 1.3990 121.28 -179.74 119.14 1.0814 -IC CP CD1 *CE1 HE1 1.3997 120.69 -179.78 119.40 1.0802 -IC CP CD2 *CE2 HE2 1.3979 119.83 -179.85 119.73 1.0805 - - -PRES 3AFD 0.00 ! C8H8NO2 Gamma-3-Amino Phenol GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 ! OA1 (-0.5) -GROUP ! | -ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5) -ATOM OG OG2D1 -0.52 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 -ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OG CD1--CE1 -ATOM CD1 CG2R61 -0.115 ! Me19 | | | | -ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 OH(E) -GROUP ! / \|/ \ / \ / -ATOM CE1 CG2R61 0.11 ! C2 C10 C8 C15 -ATOM OE OG311 -0.53 ! | | | -ATOM HOE HGP1 0.42 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 -0.115 ! HO C4 C6 OH -ATOM HP HGR61 0.115 -GROUP ! 3AFD -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 OE OE HOE CE1 CP -BOND CP HP CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5535 114.97 -47.53 117.22 1.3441 -IC CG CZ *NG HG 1.3441 129.77 -178.97 112.88 1.0143 -IC HG NG CG OG 1.0143 117.35 177.56 123.74 1.2279 -IC CC3 CG NG CZ 1.5033 117.22 -179.94 129.77 1.4190 -IC CG NG CZ CD1 1.3441 129.77 -14.90 125.45 1.4020 -IC NG CZ CD1 CE1 1.4190 125.45 179.05 120.37 1.3993 -IC CZ CD1 CE1 OE 1.4020 120.37 179.48 120.07 1.4087 -IC CD1 CE1 OE HOE 1.3993 120.07 179.46 107.22 0.9566 -IC CZ CD1 CE1 CP 1.4020 120.37 -0.43 120.24 1.4003 -IC CD1 CE1 CP CE2 1.3993 120.24 0.04 119.87 1.4014 -IC CE1 CP CE2 CD2 1.4003 119.87 0.07 119.63 1.4004 -IC CD1 CD2 *CP HP 2.4274 59.83 -179.94 149.75 1.0785 -IC CE1 CZ *CD1 HD1 1.3993 120.37 179.29 120.63 1.0774 -IC CE2 CZ *CD2 HD2 1.4004 120.84 -179.99 119.02 1.0816 -IC CP CD2 *CE2 HE2 1.4014 119.63 179.99 119.74 1.0802 - - -PRES 4AFD 0.00 ! C8H8NO2 Gamma-4-Amino Phenol GA CDCA Amide, cacha -! patch combination: -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 ! OA1 (-0.5) -GROUP ! | -ATOM CG CG2O1 0.52 ! O24 CA--OA2 (-0.5) -ATOM OG OG2D1 -0.52 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2--CE2 -ATOM NG NG2S1 -0.47 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM HG HGP1 0.33 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--OH(P) -ATOM CZ CG2R61 0.14 ! / \ | / || \ __ / -GROUP ! C11 C13---C17 OG CD1--CE1 -ATOM CD1 CG2R61 -0.115 ! Me19 | | | -ATOM HD1 HGR61 0.115 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CE1 CG2R61 -0.115 ! C2 C10 C8 C15 -ATOM HE1 HGR61 0.115 ! | | | -GROUP ! C3 C5 C7 -ATOM CE2 CG2R61 -0.115 ! / \ / \ / \ -ATOM HE2 HGR61 0.115 ! HO C4 C6 OH -GROUP -ATOM CD2 CG2R61 -0.115 ! 4AFP -ATOM HD2 HGR61 0.115 -GROUP -ATOM CP CG2R61 0.11 -ATOM OP OG311 -0.53 -ATOM HOP HGP1 0.42 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -BOND CP OP OP HOP -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5534 114.96 -47.72 117.22 1.3442 -IC CG CZ *NG HG 1.3442 129.81 -179.00 112.85 1.0143 -IC NG CC3 *CG OG 1.3442 117.22 -178.69 119.03 1.2282 -IC CC3 CG NG CZ 1.5032 117.22 -179.68 129.81 1.4190 -IC CG NG CZ CD1 1.3442 129.81 -13.97 125.44 1.4028 -IC NG CZ CD1 CE1 1.4190 125.44 178.96 120.46 1.4048 -IC CZ CD1 CE1 CP 1.4028 120.46 -0.32 120.02 1.3982 -IC CD1 CE1 CP OP 1.4048 120.02 -179.99 120.03 1.4082 -IC CE1 CP OP HOP 1.3982 120.03 -179.80 106.81 0.9579 -IC CD1 CE1 CP CE2 1.4048 120.02 -0.03 120.03 1.3994 -IC CE1 CP CE2 CD2 1.3982 120.03 0.06 119.74 1.4022 -IC CE1 CZ *CD1 HD1 1.4048 120.46 179.35 120.40 1.0778 -IC CE2 CZ *CD2 HD2 1.4022 120.80 179.99 119.04 1.0815 -IC CP CD1 *CE1 HE1 1.3982 120.02 -179.92 120.17 1.0792 -IC CP CD2 *CE2 HE2 1.3994 119.74 179.94 119.33 1.0788 - - -RESI GABD -1.00 ! C35H51N2O6 Gamma amino benzene glutamic acid CDCA amide, cacha -GROUP -ATOM C3 CG311 0.14 ! OG CD1--CE1 -ATOM O3 OG311 -0.65 ! || // \\ -ATOM HO3 HGP1 0.42 ! CG--NG--CZ CP -ATOM H3 HGA1 0.09 ! / HG \ __ / -GROUP ! CC3 CD2--CE2 -ATOM C4 CG321 -0.18 ! \ -ATOM H4A HGA2 0.09 ! O24 CC2 -ATOM H4B HGA2 0.09 ! || / -GROUP ! H Me21 C22 C24 CC1 -ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ -ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) -GROUP ! / \ | / | -ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5) -ATOM H6A HGA2 0.09 ! Me19 | | | -ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C7 CG311 0.14 ! C2 C10 C8 C15 -ATOM O7 OG311 -0.65 ! | | | -ATOM HO7 HGP1 0.42 ! C3 C5 C7 -ATOM H7 HGA1 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM C8 CG311 -0.09 -ATOM H8 HGA1 0.09 ! GABD -GROUP -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 -GROUP -ATOM C18 CG331 -0.27 !methyl at c13 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 -GROUP -ATOM C19 CG331 -0.27 !methyl at c10 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM C24 CG2O1 0.51 -ATOM O24 OG2D1 -0.51 -ATOM N NG2S1 -0.47 -ATOM HN HGP1 0.47 -GROUP -ATOM CC1 CG311 -0.19 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O3 0.62 -ATOM OA1 OG2D2 -0.76 -ATOM OA2 OG2D2 -0.76 -GROUP -ATOM CC2 CG321 -0.18 -ATOM HC2A HGA2 0.09 -ATOM HC2B HGA2 0.09 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 -GROUP -ATOM CG CG2O1 0.52 -ATOM OG OG2D1 -0.52 -GROUP -ATOM NG NG2S1 -0.47 -ATOM HG HGP1 0.33 -ATOM CZ CG2R61 0.14 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 - -BOND C3 O3 C3 H3 O3 HO3 -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7 C7 O7 O7 HO7 -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 C24 C24 O24 -BOND C24 N N HN -BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 -BOND CC2 HC2A CC2 HC2B CC2 CC3 -BOND CC3 HC3A CC3 HC3B CC3 CG -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -IMPR C24 C23 N O24 -IMPR CA OA2 OA1 CC1 -IMPR CG CC3 NG OG - -! R(I(J/K)) T(I(JK/KJ)) PHI T(JKL) R(KL) -!ICs based on arbitrary CHARMM optimized structure -IC C1 C2 C3 C4 1.5325 111.68 -49.44 111.84 1.5383 -IC C2 C3 C4 C5 1.5339 111.84 43.92 115.68 1.5598 -IC C3 C4 C5 C6 1.5383 115.68 -175.08 109.02 1.5521 -IC C4 C5 C6 C7 1.5598 109.02 85.48 114.98 1.5441 -IC C5 C6 C7 C8 1.5521 114.98 39.05 113.05 1.5291 -IC C7 C8 C9 C10 1.5291 114.07 58.27 109.47 1.5439 -IC C8 C9 C10 C1 1.5323 109.47 179.67 111.99 1.5563 -IC C9 C10 C1 C2 1.5439 111.99 63.32 113.83 1.5325 -IC O3 C3 C4 C5 1.4163 109.09 162.16 115.68 1.5598 -IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163 -IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144 -IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 -IC C2 C3 O3 HO3 1.5339 107.07 70.15 104.87 0.9608 -IC C5 C3 *C4 H4A 1.5598 115.68 122.76 108.69 1.1111 -IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113 -IC C10 C4 *C5 H5 1.5279 114.71 116.72 105.03 1.1175 -IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113 -IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112 -IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137 -IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091 -IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113 -IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128 -IC C6 C7 C8 C14 1.5441 113.05 -166.97 108.56 1.5542 -IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.07 1.5323 -IC C7 C8 C14 C13 1.5291 108.56 -174.23 113.13 1.5425 -IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285 -IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435 -IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5532 -IC C17 C14 *C13 C12 1.5731 98.17 119.81 107.46 1.5340 -IC C14 C13 C12 C11 1.5425 107.46 55.27 111.17 1.5431 -IC C8 C6 *C7 O7 1.5291 113.05 -126.94 107.98 1.4218 -IC O7 C6 *C7 H7 1.4218 107.98 -113.62 107.19 1.1164 -IC C6 C7 O7 HO7 1.5441 107.98 178.15 105.27 0.9614 -IC C9 C7 *C8 H8 1.5323 114.07 122.48 107.18 1.1067 -IC C10 C8 *C9 H9 1.5439 109.47 -117.09 106.55 1.1138 -IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090 -IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111 -IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.87 1.1059 -IC H12A C13 *C12 H12B 1.1059 111.87 119.48 108.83 1.1125 -IC C13 C8 *C14 H14 1.5425 113.13 -118.31 108.46 1.1150 -IC C16 C14 *C15 H15A 1.5435 103.56 119.14 111.17 1.1002 -IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988 -IC C17 C15 *C16 H16A 1.5532 106.91 121.49 110.78 1.0992 -IC H16A C15 *C16 H16B 1.0992 110.78 117.18 110.97 1.0998 -IC C13 C16 *C17 H17 1.5731 98.41 -112.88 110.39 1.1009 -IC C12 C14 *C13 C18 1.5340 107.46 121.96 114.21 1.5526 -IC C14 C13 C18 H18A 1.5425 114.21 116.77 111.39 1.1064 -IC H18A C13 *C18 H18B 1.1064 111.39 119.05 110.59 1.1085 -IC H18A C13 *C18 H18C 1.1064 111.39 -120.16 111.91 1.1058 -IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 -IC C5 C10 C19 H19A 1.5279 109.53 5.11 111.17 1.1079 -IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1062 -IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093 -IC C13 C16 *C17 C20 1.5731 98.41 127.02 111.84 1.5649 -IC C16 C17 C20 C22 1.5532 111.84 71.76 108.71 1.5518 -IC C22 C17 *C20 C21 1.5518 108.71 122.37 112.90 1.5396 -IC C21 C17 *C20 H20 1.5396 112.90 120.80 108.91 1.1119 -IC C17 C20 C21 H21A 1.5649 112.90 71.89 110.45 1.1079 -IC H21A C20 *C21 H21B 1.1079 110.45 -121.56 110.44 1.1103 -IC H21A C20 *C21 H21C 1.1079 110.45 118.40 110.88 1.1089 -IC C17 C20 C22 C23 1.5649 108.71 -163.91 113.72 1.5524 -IC C23 C20 *C22 H22A 1.5524 113.72 119.83 108.17 1.1129 -IC H22A C20 *C22 H22B 1.1129 108.17 116.47 108.28 1.1132 -IC C20 C22 C23 C24 1.5518 113.72 174.68 113.87 1.5026 -IC C24 C22 *C23 H23A 1.5026 113.87 120.96 110.57 1.1095 -IC H23A C22 *C23 H23B 1.1095 110.57 118.91 109.38 1.1114 -IC C22 C23 C24 N 1.5524 113.87 6.38 116.55 1.3359 -IC N C23 *C24 O24 1.3359 116.55 -179.98 120.03 1.2265 -IC C23 C24 N CC1 1.5026 116.55 -179.82 130.34 1.4436 -IC CC1 C24 *N HN 1.4436 130.34 -176.24 124.18 1.0134 -IC C24 N CC1 CA 1.3359 130.34 -166.57 103.53 1.5637 -IC CA N *CC1 HC1 1.5637 103.53 115.21 109.79 1.1100 -IC HC1 N *CC1 CC2 1.1100 109.79 123.30 112.57 1.5529 -IC N CC1 CA OA1 1.4436 103.53 -162.71 117.28 1.2563 -IC OA1 CC1 *CA OA2 1.2563 117.28 152.11 113.14 1.2722 -IC N CC1 CC2 CC3 1.4436 112.57 56.12 114.17 1.5540 -IC CC3 CC1 *CC2 HC2A 1.5540 114.17 126.04 108.53 1.1120 -IC HC2A CC1 *CC2 HC2B 1.1120 108.53 114.46 107.25 1.1137 -IC CC1 CC2 CC3 CG 1.5529 114.17 119.76 114.11 1.4995 -IC CG CC2 *CC3 HC3A 1.4995 114.11 120.83 109.21 1.1109 -IC HC3A CC2 *CC3 HC3B 1.1109 109.21 118.15 110.34 1.1107 -IC CC2 CC3 CG NG 1.5540 114.11 -53.86 116.06 1.3423 -IC NG CC3 *CG OG 1.3423 116.06 -178.54 119.61 1.2286 -IC CC3 CG NG HG 1.4995 116.06 0.87 115.97 1.0167 -IC CC3 CG NG CZ 1.4995 116.06 -179.02 130.53 1.4189 -IC CG NG CZ CD1 1.3423 130.53 -7.10 125.50 1.4022 -IC NG CZ CD1 CE1 1.4189 125.50 179.36 120.55 1.4034 -IC CZ CD1 CE1 CP 1.4022 120.55 -0.19 119.96 1.4008 -IC CD1 CE1 CP CE2 1.4034 119.96 0.01 119.92 1.4004 -IC CE1 CP CE2 CD2 1.4008 119.92 0.02 119.80 1.4007 -IC CE1 CZ *CD1 HD1 1.4034 120.55 179.64 120.41 1.0774 -IC CE2 CZ *CD2 HD2 1.4007 120.81 179.97 119.00 1.0814 -IC CP CD1 *CE1 HE1 1.4008 119.96 -179.93 119.80 1.0798 -IC CP CD2 *CE2 HE2 1.4004 119.80 179.93 119.74 1.0797 -IC CE1 CE2 *CP HP 1.4008 119.92 179.95 119.93 1.0796 - - -PRES 4FBD 0.00 ! C3H2F Gamma 4-Fluoro amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HP -ATOM CE1 CG2R61 -0.100 -ATOM HE1 HGR62 0.150 -ATOM CP CG2R66 0.110 -ATOM FP FGR1 -0.210 -ATOM CE2 CG2R61 -0.100 -ATOM HE2 HGR62 0.150 -BOND CP FP -IC CE1 CE2 *CP FP 1.4008 119.92 179.96 119.93 1.0796 - - -PRES 3FBD 0.00 ! C3H2F Gamma 3-Fluoro amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HE1 -ATOM CD1 CG2R61 -0.100 -ATOM HD1 HGR62 0.150 -ATOM CE1 CG2R66 0.110 -ATOM FE1 FGR1 -0.210 -ATOM CP CG2R61 -0.100 -ATOM HP HGR62 0.150 -BOND CE1 FE1 -IC CP CD1 *CE1 FE1 1.4008 119.96 -179.93 119.80 1.0798 - - -PRES 2FBD 0.14 ! C3HF Gamma 2-Fluoro amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HD1 -ATOM CE1 CG2R61 -0.100 -ATOM HE1 HGR62 0.150 -ATOM CD1 CG2R66 0.110 -ATOM FD1 FGR1 -0.210 -ATOM CZ CG2R61 0.190 -BOND CD1 FD1 -IC CE1 CZ *CD1 FD1 1.3985 122.02 176.60 121.03 1.3368 - - -PRES 4FBP 0.00 ! C12H10FO2 Alpha benzyl, Gamma 4-Fluoro amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HP -GROUP ! OG CD1--CE1 -ATOM CC1 CG311 0.17 ! || // \\ -ATOM HC1 HGA1 0.09 ! CG--NG--CZ CP--FP -ATOM CA CG2O2 0.90 ! / HG \ __ / -ATOM OA1 OG2D1 -0.63 ! CC3 CD2--CE2 -ATOM OA2 OG302 -0.49 ! \ -ATOM CB CG321 -0.22 ! O24 CC2 -ATOM HB1 HGA2 0.09 ! || / -ATOM HB2 HGA2 0.09 ! H Me21 C22 C24 CC1 -GROUP ! | \ / \ / \ / \ __ -ATOM CY CG2R61 0.00 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1 -ATOM CJ1 CG2R61 -0.115 ! / \ | / | // \\ -ATOM HJ1 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ -ATOM CJ2 CG2R61 -0.115 ! Me19 | | | \ __ / -ATOM HJ2 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2 -ATOM CK1 CG2R61 -0.115 ! / \|/ \ / \ / -ATOM HK1 HGR61 0.115 ! C2 C10 C8 C15 -ATOM CK2 CG2R61 -0.115 ! | | | -ATOM HK2 HGR61 0.115 ! C3 C5 C7 -ATOM CQ CG2R61 -0.115 ! / \ / \ / \ -ATOM HQ HGR61 0.115 ! HO C4 C6 OH -GROUP -ATOM CE1 CG2R61 -0.100 ! 4FBP -ATOM HE1 HGR62 0.150 -ATOM CP CG2R66 0.110 -ATOM FP FGR1 -0.210 -ATOM CE2 CG2R61 -0.100 -ATOM HE2 HGR62 0.150 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CP FP -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5349 110.60 -171.93 114.63 1.4514 -IC HB1 CB OA2 CA 1.1146 109.86 61.07 114.63 1.3430 -IC HB2 CB OA2 CA 1.1156 110.43 -57.63 114.63 1.3430 -IC CA OA2 CB CY 1.3430 114.63 -177.12 115.21 1.5061 -IC CJ1 CY CB OA2 1.4037 119.63 48.09 115.21 1.4514 -IC CB CY CJ1 CK1 1.5061 119.63 177.33 120.28 1.4016 -IC CY CJ1 CK1 CQ 1.4037 120.28 0.19 119.99 1.4012 -IC CJ1 CK1 CQ CK2 1.4016 119.99 -0.03 120.04 1.4009 -IC CK1 CQ CK2 CJ2 1.4012 120.04 -0.22 119.92 1.4012 -IC CB CY CJ2 CK2 1.5061 120.87 -177.55 120.33 1.4012 -IC CK1 CY *CJ1 HJ1 1.4016 120.28 -179.34 119.52 1.0802 -IC CK2 CY *CJ2 HJ2 1.4012 120.33 179.00 119.92 1.0789 -IC CQ CJ1 *CK1 HK1 1.4012 119.99 -179.93 119.95 1.0805 -IC CQ CJ2 *CK2 HK2 1.4009 119.92 179.15 120.02 1.0814 -IC CK1 CK2 *CQ HQ 1.4012 120.04 179.61 119.92 1.0812 -IC CE1 CE2 *CP FP 1.3937 122.13 178.58 118.94 1.3320 - -PRES 3FBP 0.00 ! C12H10FO2 Alpha benzyl, Gamma 3-Fluoro amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HE1 -GROUP ! OG CD1--CE1--FE1 -ATOM CC1 CG311 0.17 ! || // \\ -ATOM HC1 HGA1 0.09 ! CG--NG--CZ CP -ATOM CA CG2O2 0.90 ! / HG \ __ / -ATOM OA1 OG2D1 -0.63 ! CC3 CD2--CE2 -ATOM OA2 OG302 -0.49 ! \ -ATOM CB CG321 -0.22 ! O24 CC2 -ATOM HB1 HGA2 0.09 ! || / -ATOM HB2 HGA2 0.09 ! H Me21 C22 C24 CC1 -GROUP ! | \ / \ / \ / \ __ -ATOM CY CG2R61 0.00 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1 -ATOM CJ1 CG2R61 -0.115 ! / \ | / | // \\ -ATOM HJ1 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ -ATOM CJ2 CG2R61 -0.115 ! Me19 | | | \ __ / -ATOM HJ2 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2 -ATOM CK1 CG2R61 -0.115 ! / \|/ \ / \ / -ATOM HK1 HGR61 0.115 ! C2 C10 C8 C15 -ATOM CK2 CG2R61 -0.115 ! | | | -ATOM HK2 HGR61 0.115 ! C3 C5 C7 -ATOM CQ CG2R61 -0.115 ! / \ / \ / \ -ATOM HQ HGR61 0.115 ! HO C4 C6 OH -GROUP -ATOM CD1 CG2R61 -0.100 ! 3FBP -ATOM HD1 HGR62 0.150 -ATOM CE1 CG2R66 0.110 -ATOM FE1 FGR1 -0.210 -ATOM CP CG2R61 -0.100 -ATOM HP HGR62 0.150 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CE1 FE1 -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5310 110.63 -175.15 114.31 1.4534 -IC HB1 CB OA2 CA 1.1151 110.56 55.87 114.31 1.3407 -IC HB2 CB OA2 CA 1.1156 109.57 -63.30 114.31 1.3407 -IC CA OA2 CB CY 1.3407 114.31 175.76 116.12 1.5054 -IC CJ1 CY CB OA2 1.4053 119.56 164.70 116.12 1.4534 -IC CB CY CJ1 CK1 1.5054 119.56 177.79 120.29 1.4017 -IC CY CJ1 CK1 CQ 1.4053 120.29 -0.37 119.95 1.4010 -IC CJ1 CK1 CQ CK2 1.4017 119.95 0.24 119.94 1.4000 -IC CK1 CQ CK2 CJ2 1.4010 119.94 0.14 120.12 1.4002 -IC CB CY CJ2 CK2 1.5054 120.97 -177.38 120.26 1.4002 -IC CK1 CY *CJ1 HJ1 1.4017 120.29 -179.60 119.80 1.0797 -IC CK2 CY *CJ2 HJ2 1.4002 120.26 178.59 119.81 1.0794 -IC CQ CJ1 *CK1 HK1 1.4010 119.95 -179.67 120.07 1.0804 -IC CQ CJ2 *CK2 HK2 1.4000 120.12 178.86 119.82 1.0784 -IC CK1 CK2 *CQ HQ 1.4010 119.94 179.70 119.90 1.0807 -IC CD1 CP *CE1 FE1 1.3934 122.09 178.24 118.96 1.3332 - - -PRES 2FBP 0.14 ! C12H9FO2 Alpha benzyl, Gamma 2-Fluoro amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HD1 -GROUP ! FD1 -ATOM CC1 CG311 0.17 ! | -ATOM HC1 HGA1 0.09 ! OG CD1--CE1 -ATOM CA CG2O2 0.90 ! || // \\ -ATOM OA1 OG2D1 -0.63 ! CG--NG--CZ CP -ATOM OA2 OG302 -0.49 ! / HG \ __ / -ATOM CB CG321 -0.22 ! CC3 CD2--CE2 -ATOM HB1 HGA2 0.09 ! \ -ATOM HB2 HGA2 0.09 ! O24 CC2 -GROUP ! || / -ATOM CY CG2R61 0.00 ! H Me21 C22 C24 CC1 -ATOM CJ1 CG2R61 -0.115 ! | \ / \ / \ / \ __ -ATOM HJ1 HGR61 0.115 ! C12 Me18 C20 C23 NH CA--OA1 CJ1--CK1 -ATOM CJ2 CG2R61 -0.115 ! / \ | / | // \\ -ATOM HJ2 HGR61 0.115 ! C11 C13---C17 OA2--CB--CY CQ -ATOM CK1 CG2R61 -0.115 ! Me19 | | | \ __ / -ATOM HK1 HGR61 0.115 ! C1 | C9 C14 C16 CJ2--CK2 -ATOM CK2 CG2R61 -0.115 ! / \|/ \ / \ / -ATOM HK2 HGR61 0.115 ! C2 C10 C8 C15 -ATOM CQ CG2R61 -0.115 ! | | | -ATOM HQ HGR61 0.115 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CE1 CG2R61 -0.100 ! HO C4 C6 OH -ATOM HE1 HGR62 0.150 -ATOM CD1 CG2R66 0.110 ! 2FBP -ATOM FD1 FGR1 -0.210 -ATOM CZ CG2R61 0.190 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CD1 FD1 -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5324 110.58 -171.81 114.58 1.4510 -IC HB1 CB OA2 CA 1.1152 109.67 65.73 114.58 1.3429 -IC HB2 CB OA2 CA 1.1162 110.77 -52.90 114.58 1.3429 -IC CA OA2 CB CY 1.3429 114.58 -172.25 114.95 1.5055 -IC CJ1 CY CB OA2 1.4051 121.08 -129.13 114.95 1.4510 -IC CB CY CJ1 CK1 1.5055 121.08 -177.36 120.29 1.4015 -IC CY CJ1 CK1 CQ 1.4051 120.29 0.38 119.93 1.4010 -IC CJ1 CK1 CQ CK2 1.4015 119.93 -0.45 120.04 1.4010 -IC CK1 CQ CK2 CJ2 1.4010 120.04 0.10 119.98 1.4014 -IC CB CY CJ2 CK2 1.5055 119.39 177.05 120.28 1.4014 -IC CK1 CY *CJ1 HJ1 1.4015 120.29 179.02 119.81 1.0790 -IC CK2 CY *CJ2 HJ2 1.4014 120.28 -179.17 119.50 1.0802 -IC CQ CJ1 *CK1 HK1 1.4010 119.93 179.08 120.10 1.0810 -IC CQ CJ2 *CK2 HK2 1.4010 119.98 -179.89 119.95 1.0805 -IC CK1 CK2 *CQ HQ 1.4010 120.04 -179.60 120.00 1.0812 -IC CZ CE1 *CD1 FD1 1.4058 122.69 179.26 117.93 1.3368 -!End Polli's bile acids, chayan, feb2008 - -!Shapiro's Fatty acid Binding protein Inhibitors, chayan, feb2008 -!Model compound to optimize aromatic-aliphatic ether -RESI MEOB 0.00 ! C7H8O Methoxybenzene (aka anisole, phenyl-methyl ether), cacha -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 ! CD1--CE1 -ATOM HD1 HGR61 0.115 ! / \ -GROUP ! HG--CG CZ--OZ--CM -ATOM CD2 CG2R61 -0.115 ! \ / -ATOM HD2 HGR61 0.115 ! CD2--CE2 -GROUP ! | | -ATOM CE1 CG2R61 -0.115 ! HD2 HE2 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of -ATOM OZ OG301 -0.39 ! RESI C36 and Igor's ethers should -ATOM CM CG331 -0.10 ! be better than analogy to phenol! -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ OZ OZ CM -BOND CM HM1 CM HM2 CM HM3 - -IC CG CD1 CE1 CZ 1.3999 119.78 0.00 121.00 1.3997 -IC CD1 CE1 CZ CE2 1.4007 121.00 0.00 118.94 1.4128 -IC CE1 CZ CE2 CD2 1.3997 118.94 0.00 120.14 1.4039 -IC CD1 CD2 *CG HG 1.3999 119.98 180.00 120.06 1.0805 -IC CE1 CG *CD1 HD1 1.4007 119.78 180.00 120.21 1.0804 -IC CE2 CG *CD2 HD2 1.4039 120.17 -180.00 119.86 1.0805 -IC CZ CD1 *CE1 HE1 1.3997 121.00 -180.00 120.31 1.0797 -IC CZ CD2 *CE2 HE2 1.4128 120.14 -180.00 117.62 1.0763 -IC CE1 CE2 *CZ OZ 1.3997 118.94 -180.00 123.32 1.4094 -IC CE2 CZ OZ CM 1.4128 123.32 0.00 117.32 1.4272 -IC CZ OZ CM HM1 1.4094 117.32 -61.22 110.78 1.1121 -IC HM1 OZ *CM HM2 1.1121 110.78 122.45 110.78 1.1121 -IC HM1 OZ *CM HM3 1.1121 110.78 -118.78 108.75 1.1112 - -RESI ETOB 0.00 ! C8H10O Ethoxybenzene (aka phenetole, phenyl-ethyl ether), cacha -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 ! CD1--CE1 -ATOM HD1 HGR61 0.115 ! / \ -GROUP ! HG--CG CZ--OZ--C1--C2(Me) -ATOM CD2 CG2R61 -0.115 ! \ / -ATOM HD2 HGR61 0.115 ! CD2--CE2 -GROUP ! | | -ATOM CE1 CG2R61 -0.115 ! HD2 HE2 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of -ATOM OZ OG301 -0.39 ! RESI C36 and Igor's ethers should -ATOM C1 CG321 -0.01 ! be better than analogy to phenol! -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG331 -0.27 -ATOM H2A HGA3 0.09 -ATOM H2B HGA3 0.09 -ATOM H2C HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ OZ OZ C1 -BOND C1 H1A C1 H1B C1 C2 -BOND C2 H2A C2 H2B C2 H2C - -IC CG CD1 CE1 CZ 1.4001 119.79 0.00 120.95 1.3995 -IC CD1 CE1 CZ CE2 1.4009 120.95 0.00 118.98 1.4120 -IC CE1 CZ CE2 CD2 1.3995 118.98 0.00 120.18 1.4036 -IC CD1 CD2 *CG HG 1.4001 119.98 -180.00 120.05 1.0805 -IC CE1 CG *CD1 HD1 1.4009 119.79 180.00 120.21 1.0804 -IC CE2 CG *CD2 HD2 1.4036 120.12 -180.00 119.88 1.0805 -IC CZ CD1 *CE1 HE1 1.3995 120.95 180.00 120.34 1.0797 -IC CZ CD2 *CE2 HE2 1.4120 120.18 180.00 117.95 1.0763 -IC CE1 CE2 *CZ OZ 1.3995 118.98 -180.00 123.18 1.4086 -IC CE2 CZ OZ C1 1.4120 123.18 0.00 117.39 1.4239 -IC CZ OZ C1 H1A 1.4086 117.39 -60.67 110.26 1.1142 -IC H1A OZ *C1 H1B 1.1142 110.26 121.34 110.26 1.1142 -IC H1A OZ *C1 C2 1.1142 110.26 -119.33 107.48 1.5257 -IC OZ C1 C2 H2A 1.4239 107.48 180.00 110.94 1.1094 -IC H2A C1 *C2 H2B 1.1094 110.94 120.60 109.82 1.1110 -IC H2A C1 *C2 H2C 1.1094 110.94 -120.60 109.82 1.1110 - - -PRES FBID 0.00 ! C3H6O Fatty acid Binding protein Inhibitor D, cacha -! This is a phenyl-methyl ether derivative having -! methyl at 2 and ethyl acetate at 4 position -! patch combination: -! core residue Compound "FBIB" >> Compound "FBID" - -DELETE ATOM CC ! HD1 HE1 -DELETE ATOM HC ! | | -DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1 -DELETE ATOM H1A ! \ | | // \\ -DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH -DELETE ATOM H1C ! / | | \ __ / \ -DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 CN(Me) -DELETE ATOM H2A ! | | -DELETE ATOM H2B ! HD2 CM(Me) -DELETE ATOM H2C -DELETE ATOM HH -GROUP -ATOM CM CG331 -0.27 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 -GROUP -ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of -ATOM OH OG301 -0.39 ! RESI C36 and Igor's ethers should -ATOM CN CG331 -0.10 ! be better than analogy to phenol! -ATOM HN1 HGA3 0.09 -ATOM HN2 HGA3 0.09 -ATOM HN3 HGA3 0.09 - -BOND CE2 CM CM HM1 CM HM2 CM HM3 -BOND OH CN CN HN1 CN HN2 CN HN3 - -IC CZ CD2 *CE2 CM 1.4150 119.45 178.47 118.38 1.5035 -IC CD2 CE2 CM HM1 1.4035 118.38 -73.69 108.56 1.1101 -IC HM1 CE2 *CM HM2 1.1101 108.56 120.14 109.17 1.1105 -IC HM1 CE2 *CM HM3 1.1101 108.56 -119.98 109.71 1.1110 -IC CE1 CZ OH CN 1.4096 121.48 33.49 115.06 1.4278 -IC CZ OH CN HN1 1.4137 115.06 -76.12 110.63 1.1113 -IC HN1 OH *CN HN2 1.1113 110.63 122.41 111.24 1.1132 -IC HN1 OH *CN HN3 1.1113 110.63 -118.58 108.69 1.1108 - - -PRES FBIE 0.00 ! C2H4O Fatty acid Binding protein Inhibitor D, cacha -! This is a phenyl-methyl ether derivative having -! ethyl acetate at 4 position -! patch combination: -! core residue Compound "FBIB" >> Compound "FBIE" - -DELETE ATOM CC ! HD1 HE1 -DELETE ATOM HC ! | | -DELETE ATOM C1 ! (-0.5)OD1 HA1 HB1 CD1--CE1 -DELETE ATOM H1A ! \ | | // \\ -DELETE ATOM H1B ! CD--CA--CB--CG CZ--OH -DELETE ATOM H1C ! / | | \ __ / \ -DELETE ATOM C2 ! (-0.5)OD2 HA2 HB2 CD2--CE2 CM(Me) -DELETE ATOM H2A ! | | -DELETE ATOM H2B ! HD2 HE2 -DELETE ATOM H2C -DELETE ATOM HH -GROUP -ATOM HE2 HGR61 0.00 -GROUP -ATOM CZ CG2R61 0.22 ! Corrected by kevo: combination of -ATOM OH OG301 -0.39 ! RESI C36 and Igor's ethers should -ATOM CM CG331 -0.10 ! be better than analogy to phenol! -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 - -BOND CE2 HE2 -BOND OH CM CM HM1 CM HM2 CM HM3 - -IC CZ CD2 *CE2 HE2 1.4159 120.13 -179.81 117.32 1.0785 -IC CE1 CZ OH CM 1.4005 117.83 171.75 116.32 1.4272 -IC CZ OH CM HM1 1.4145 116.32 -56.84 110.84 1.1126 -IC HM1 OH *CM HM2 1.1126 110.84 122.15 110.67 1.1120 -IC HM1 OH *CM HM3 1.1126 110.84 -118.98 108.83 1.1108 - -PRES FBIFR -0.10 ! C7H14 Fatty acid Binding protein Inhibitor, R-isomer, cacha -! This is IBUPROFEN (phenyl derivative having -! 2-methyl ethyl acetate at 4 position) -! core residue "FBIB" >> Compound "FBIFR" -! Orientation of the methyl group on ehtyl acetate dictates R/S configuration -DELETE ATOM CA -DELETE ATOM HA1 -DELETE ATOM HA2 -DELETE ATOM CB -DELETE ATOM HB1 -DELETE ATOM HB2 ! HD1 HE1 -DELETE ATOM CC ! | | -DELETE ATOM HC ! (-0.5)OD1 CMG CD1--CE1 CN1 -DELETE ATOM C1 ! \ | // \\ / -DELETE ATOM H1A ! CD--CBG--CG CZM--CM1--CM2 -DELETE ATOM H1B ! / | \ __ / \ -DELETE ATOM H1C ! (-0.5)OD2 HBG CD2--CE2 CN2 -DELETE ATOM C2 ! | | -DELETE ATOM H2A ! HD2 HE2 -DELETE ATOM H2B -DELETE ATOM H2C ! COMPOUND "FBIFR" OR "FBIFS" -DELETE ATOM CZ -DELETE ATOM OH -DELETE ATOM HH -GROUP -ATOM HE2 HGR61 0.00 -GROUP -ATOM CBG CG311 -0.19 -ATOM HBG HGA1 0.09 -ATOM CMG CG331 -0.27 -ATOM HMG1 HGA3 0.09 -ATOM HMG2 HGA3 0.09 -ATOM HMG3 HGA3 0.09 -GROUP -ATOM CZM CG2R61 0.00 -GROUP -ATOM CM1 CG321 -0.18 -ATOM HM1A HGA2 0.09 -ATOM HM1B HGA2 0.09 -GROUP -ATOM CM2 CG311 -0.09 -ATOM HM2 HGA1 0.09 -GROUP -ATOM CN1 CG331 -0.27 -ATOM HN1A HGA3 0.09 -ATOM HN1B HGA3 0.09 -ATOM HN1C HGA3 0.09 -GROUP -ATOM CN2 CG331 -0.27 -ATOM HN2A HGA3 0.09 -ATOM HN2B HGA3 0.09 -ATOM HN2C HGA3 0.09 - -BOND CE2 HE2 -BOND CG CBG CBG CD CBG HBG CBG CMG CMG HMG1 CMG HMG2 CMG HMG3 -BOND CE1 CZM CE2 CZM CZM CM1 CM1 HM1A CM1 HM1B -BOND CM1 CM2 CM2 HM2 CM2 CN1 CN1 HN1A CN1 HN1B CN1 HN1C -BOND CM2 CN2 CN2 HN2A CN2 HN2B CN2 HN2C -IMPR CD OD1 OD2 CBG - -IC CG CD1 CE1 CZM 1.4074 121.22 0.25 120.04 1.4018 -IC CZM CD2 *CE2 HE2 1.4038 120.33 -179.97 119.65 1.0800 -IC CE2 CD2 CG CBG 1.4008 120.74 178.69 123.82 1.5308 -IC CD2 CG CBG CMG 1.4107 123.82 -15.87 111.99 1.5638 -IC CD2 CG CBG HBG 1.4107 123.82 -132.75 108.39 1.1103 -IC CG CBG CMG HMG1 1.5308 111.99 68.31 110.42 1.1099 -IC HMG1 CBG *CMG HMG2 1.1099 110.42 118.37 109.28 1.1117 -IC HMG1 CBG *CMG HMG3 1.1099 110.42 -121.91 110.96 1.1084 -IC CMG CG *CBG CD 1.5638 111.99 126.26 113.97 1.5510 -IC CG CBG CD OD1 1.5308 113.97 1.93 120.65 1.2585 -IC OD1 CBG *CD OD2 1.2585 120.65 172.14 115.78 1.2623 -IC CE1 CE2 CZM CM1 2.4229 30.26 178.92 120.81 1.5097 -IC CE1 CZM CM1 HM1A 1.4018 119.74 50.63 107.54 1.1109 -IC HM1A CZM *CM1 HM1B 1.1109 107.54 117.28 109.24 1.1111 -IC HM1A CZM *CM1 CM2 1.1109 107.54 -120.94 111.69 1.5467 -IC CZM CM1 CM2 HM2 1.5097 111.69 56.61 108.58 1.1171 -IC HM2 CM1 *CM2 CN1 1.1171 108.58 117.56 110.34 1.5373 -IC HM2 CM1 *CM2 CN2 1.1171 108.58 -119.29 112.25 1.5383 -IC CM1 CM2 CN1 HN1A 1.5467 110.34 61.99 110.14 1.1105 -IC HN1A CM2 *CN1 HN1B 1.1105 110.14 119.99 110.39 1.1102 -IC HN1A CM2 *CN1 HN1C 1.1105 110.14 -119.88 110.33 1.1105 -IC CM1 CM2 CN2 HN2A 1.5467 112.25 60.91 110.56 1.1111 -IC HN2A CM2 *CN2 HN2B 1.1111 110.56 119.90 110.46 1.1099 -IC HN2A CM2 *CN2 HN2C 1.1111 110.56 -119.87 110.24 1.1101 - - -PRES FBIFS -0.10 ! C7H14 Fatty acid Binding protein Inhibitor, S-isomer, cacha -! This is IBUPROFEN (phenyl derivative having -! 2-methyl ethyl acetate at 4 position) -! core residue "FBIB" >> Compound "FBIFS" -! Orientation of the methyl group on ehtyl acetate dictates R/S configuration -DELETE ATOM CA -DELETE ATOM HA1 -DELETE ATOM HA2 -DELETE ATOM CB -DELETE ATOM HB1 -DELETE ATOM HB2 -DELETE ATOM CC ! HD1 HE1 -DELETE ATOM HC ! | | -DELETE ATOM C1 ! (-0.5)OD1 CMG CD1--CE1 CN1 -DELETE ATOM H1A ! \ | // \\ / -DELETE ATOM H1B ! CD--CBG--CG CZM--CM1--CM2 -DELETE ATOM H1C ! / | \ __ / \ -DELETE ATOM C2 ! (-0.5)OD2 HBG CD2--CE2 CN2 -DELETE ATOM H2A ! | | -DELETE ATOM H2B ! HD2 HE2 -DELETE ATOM H2C -DELETE ATOM CZ ! COMPOUND "FBIFR" OR "FBIFS" -DELETE ATOM OH -DELETE ATOM HH -GROUP -ATOM HE2 HGR61 0.00 -GROUP -ATOM CBG CG311 -0.19 -ATOM HBG HGA1 0.09 -ATOM CMG CG331 -0.27 -ATOM HMG1 HGA3 0.09 -ATOM HMG2 HGA3 0.09 -ATOM HMG3 HGA3 0.09 -GROUP -ATOM CZM CG2R61 0.00 -GROUP -ATOM CM1 CG321 -0.18 -ATOM HM1A HGA2 0.09 -ATOM HM1B HGA2 0.09 -GROUP -ATOM CM2 CG311 -0.09 -ATOM HM2 HGA1 0.09 -GROUP -ATOM CN1 CG331 -0.27 -ATOM HN1A HGA3 0.09 -ATOM HN1B HGA3 0.09 -ATOM HN1C HGA3 0.09 -GROUP -ATOM CN2 CG331 -0.27 -ATOM HN2A HGA3 0.09 -ATOM HN2B HGA3 0.09 -ATOM HN2C HGA3 0.09 - -BOND CE2 HE2 -BOND CG CBG CBG HBG CBG CD CBG CMG CMG HMG1 CMG HMG2 CMG HMG3 -BOND CE1 CZM CE2 CZM CZM CM1 CM1 HM1A CM1 HM1B -BOND CM1 CM2 CM2 HM2 CM2 CN1 CN1 HN1A CN1 HN1B CN1 HN1C -BOND CM2 CN2 CN2 HN2A CN2 HN2B CN2 HN2C -IMPR CD OD1 OD2 CBG - -IC CG CD1 CE1 CZM 1.4067 120.82 0.59 120.10 1.4030 -IC CZM CD2 *CE2 HE2 1.4050 120.15 -179.82 119.75 1.0799 -IC CE2 CD2 CG CBG 1.3998 120.76 178.17 119.92 1.5233 -IC CD2 CG CBG CMG 1.4058 119.92 -112.06 107.62 1.5610 ! S-isomer -IC CD2 CG CBG HBG 1.4058 119.92 5.06 110.49 1.1095 ! S-isomer -IC CG CBG CMG HMG1 1.5233 107.62 55.81 110.88 1.1088 -IC HMG1 CBG *CMG HMG2 1.1088 110.88 119.89 109.40 1.1116 -IC HMG1 CBG *CMG HMG3 1.1088 110.88 -121.32 110.59 1.1099 -IC CMG CG *CBG CD 1.5610 107.62 -124.32 115.01 1.5504 -IC CG CBG CD OD1 1.5233 115.01 -1.31 120.84 1.2583 -IC OD1 CBG *CD OD2 1.2583 120.84 -175.49 115.85 1.2621 -IC CE1 CE2 CZM CM1 2.4256 30.23 179.20 120.79 1.5096 -IC CE1 CZM CM1 HM1A 1.4030 119.71 50.70 107.54 1.1109 -IC HM1A CZM *CM1 HM1B 1.1109 107.54 117.31 109.24 1.1110 -IC HM1A CZM *CM1 CM2 1.1109 107.54 -120.92 111.68 1.5467 -IC CZM CM1 CM2 HM2 1.5096 111.68 56.65 108.57 1.1172 -IC HM2 CM1 *CM2 CN1 1.1172 108.57 117.56 110.34 1.5373 -IC HM2 CM1 *CM2 CN2 1.1172 108.57 -119.28 112.26 1.5383 -IC CM1 CM2 CN1 HN1A 1.5467 110.34 62.00 110.14 1.1105 -IC HN1A CM2 *CN1 HN1B 1.1105 110.14 119.98 110.39 1.1103 -IC HN1A CM2 *CN1 HN1C 1.1105 110.14 -119.89 110.33 1.1105 -IC CM1 CM2 CN2 HN2A 1.5467 112.26 60.95 110.56 1.1111 -IC HN2A CM2 *CN2 HN2B 1.1111 110.56 119.89 110.46 1.1099 -IC HN2A CM2 *CN2 HN2C 1.1111 110.56 -119.88 110.25 1.1101 -!End Shapiro's Fatty acid Binding protein Inhibitors, chayan, feb2008 - -!Fundamental functional groups, kevo, feb2008 -RESI ACN 0.000 ! C2H3N acetonitrile, kevo -GROUP -ATOM C1 CG331 -0.17 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM C2 CG1N1 0.36 -ATOM N3 NG1T1 -0.46 - -BOND C1 C2 C2 N3 -BOND C1 H11 C1 H12 C1 H13 -IC N3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000 -IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000 - -!End fundamental functional groups, kevo, feb2008 - -!Continuation of Maybridge list, kevo, feb2008 -RESI 3HPR 0.000 ! C4H5N 3H-pyrrole, kevo -GROUP -ATOM N1 NG2R50 -0.60 -ATOM C2 CG2R52 0.10 -ATOM H2 HGR52 0.13 ! H31 H4 -ATOM C3 CG3C52 0.05 ! \ / -ATOM H31 HGA2 0.09 ! H32--C3---C4 -ATOM H32 HGA2 0.09 ! | || -ATOM C4 CG2R51 -0.30 ! C2 C5 -ATOM H4 HGR51 0.18 ! / \\ / \ -ATOM C5 CG2R51 0.12 ! H2 N1 H5 -ATOM H5 HGR52 0.14 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 N1 -BOND C2 H2 C3 H31 C3 H32 C4 H4 C5 H5 -IC C3 C4 C5 N1 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 - -RESI 3HIN 0.000 ! C8H7N 3H-indole, kevo -GROUP -ATOM N1 NG2R50 -0.61 -ATOM C2 CG2R52 0.18 -ATOM H2 HGR52 0.11 -ATOM C3 CG3C52 -0.09 ! H5 -ATOM H31 HGA2 0.09 ! | -ATOM H32 HGA2 0.09 ! H31 C5 -ATOM C4 CG2RC0 0.25 ! \ / \\ -ATOM C5 CG2R61 -0.36 ! H32--C3---C4 C6--H6 -ATOM H5 HGR61 0.20 ! | || | -ATOM C6 CG2R61 -0.22 ! C2 C9 C7--H7 -ATOM H6 HGR61 0.21 ! / \\ / \ // -ATOM C7 CG2R61 -0.21 ! H2 N1 C8 -ATOM H7 HGR61 0.21 ! | -ATOM C8 CG2R61 -0.34 ! H8 -ATOM H8 HGR61 0.26 -ATOM C9 CG2RC0 0.23 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 N1 C4 C9 -BOND C2 H2 C3 H31 C3 H32 -BOND C5 H5 C6 H6 C7 H7 C8 H8 -IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000 - -RESI INDI 0.000 ! C8H9N indoline, kevo -GROUP -ATOM N1 NG3C51 -0.68 -ATOM H1 HGP1 0.33 -ATOM C2 CG3C52 0.00 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 ! H5 -ATOM C3 CG3C52 -0.12 ! | -ATOM H31 HGA2 0.09 ! H31 C5 -ATOM H32 HGA2 0.09 ! \ / \\ -ATOM C4 CG2RC0 0.11 ! H32--C3---C4 C6--H6 -ATOM C5 CG2R61 -0.40 ! | || | -ATOM H5 HGR61 0.24 ! H22--C2 C9 C7--H7 -ATOM C6 CG2R61 -0.27 ! / \ / \ // -ATOM H6 HGR61 0.22 ! H21 N1 C8 -ATOM C7 CG2R61 -0.20 ! | | -ATOM H7 HGR61 0.20 ! H1 H8 -ATOM C8 CG2R61 -0.29 -ATOM H8 HGR61 0.21 -ATOM C9 CG2RC0 0.29 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 N1 C4 C9 -BOND N1 H1 C2 H21 C2 H22 C3 H31 C3 H32 -BOND C5 H5 C6 H6 C7 H7 C8 H8 -IC N1 C2 C3 C4 0.0000 0.00 330.00 0.00 0.0000 -IC C2 C3 C4 C9 0.0000 0.00 20.00 0.00 0.0000 -IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C2 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 N1 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 240.00 0.00 0.0000 - -RESI ZFUR 0.000 ! C8H6O benzofuran (there's only 1 benzofuran), kevo -GROUP -ATOM O1 OG2R50 -0.28 -ATOM C2 CG2R51 0.02 -ATOM H2 HGR52 0.18 ! H5 -ATOM C3 CG2R51 -0.40 ! | -ATOM H3 HGR51 0.25 ! H3 C5 -ATOM C4 CG2RC0 0.15 ! \ / \\ -ATOM C5 CG2R61 -0.33 ! C3---C4 C6--H6 -ATOM H5 HGR61 0.24 ! || || | -ATOM C6 CG2R61 -0.28 ! C2 C9 C7--H7 -ATOM H6 HGR61 0.23 ! / \ / \ // -ATOM C7 CG2R61 -0.21 ! H2 O1 C8 -ATOM H7 HGR61 0.22 ! | -ATOM C8 CG2R61 -0.34 ! H8 -ATOM H8 HGR61 0.24 -ATOM C9 CG2RC0 0.31 - -BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 O1 C4 C9 -BOND C2 H2 C3 H3 -BOND C5 H5 C6 H6 C7 H7 C8 H8 -IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C3 O1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 - -RESI ZTHP 0.000 ! C8H6S benzothiophene (there's only 1 benzothiophene), kevo -GROUP -ATOM S1 SG2R50 -0.16 -ATOM C2 CG2R51 -0.09 -ATOM H2 HGR52 0.18 ! H5 -ATOM C3 CG2R51 -0.28 ! | -ATOM H3 HGR51 0.21 ! H3 C5 -ATOM C4 CG2RC0 0.17 ! \ / \\ -ATOM C5 CG2R61 -0.34 ! C3---C4 C6--H6 -ATOM H5 HGR61 0.24 ! || || | -ATOM C6 CG2R61 -0.29 ! C2 C9 C7--H7 -ATOM H6 HGR61 0.24 ! / \ / \ // -ATOM C7 CG2R61 -0.21 ! H2 S1 C8 -ATOM H7 HGR61 0.21 ! | -ATOM C8 CG2R61 -0.23 ! H8 -ATOM H8 HGR61 0.24 -ATOM C9 CG2RC0 0.11 - -BOND S1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 S1 C4 C9 -BOND C2 H2 C3 H3 -BOND C5 H5 C6 H6 C7 H7 C8 H8 -IC S1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C3 S1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 - -RESI ZTHZ 0.000 ! C7H5NS benzothiazole, kevo -GROUP -ATOM S1 SG2R50 -0.25 -ATOM C2 CG2R53 0.16 -ATOM H2 HGR52 0.18 ! H5 -ATOM N3 NG2R50 -0.69 ! | -ATOM C4 CG2RC0 0.64 ! C5 -ATOM C5 CG2R61 -0.46 ! / \\ -ATOM H5 HGR61 0.26 ! N3---C4 C6--H6 -ATOM C6 CG2R61 -0.29 ! || || | -ATOM H6 HGR61 0.26 ! C2 C9 C7--H7 -ATOM C7 CG2R61 -0.38 ! / \ / \ // -ATOM H7 HGR61 0.26 ! H2 S1 C8 -ATOM C8 CG2R61 -0.24 ! | -ATOM H8 HGR61 0.22 ! H8 -ATOM C9 CG2RC0 0.33 - -BOND S1 C2 C2 N3 N3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 S1 C4 C9 -BOND C2 H2 -BOND C5 H5 C6 H6 C7 H7 C8 H8 -IC S1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C9 N3 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC N3 S1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 - -RESI PUR9 0.00 ! C5H4N4 purine (N9H-tautomer), kevo -GROUP -ATOM C5 CG2RC0 0.30 -ATOM N7 NG2R50 -0.73 -ATOM C8 CG2R53 0.37 ! H6 -ATOM H8 HGR52 0.09 ! | -ATOM N9 NG2R51 -0.19 ! C6 -ATOM H9 HGP1 0.29 ! // \ -ATOM N1 NG2R62 -0.73 ! N1 C5--N7\\ -ATOM C2 CG2R64 0.50 ! | || C8-H8 -ATOM H2 HGR62 0.14 ! C2 C4--N9/ -ATOM N3 NG2R62 -0.77 ! / \\ / \ -ATOM C4 CG2RC0 0.44 ! H2 N3 H9 -ATOM C6 CG2R61 0.09 ! Was: CG2R64. See: PYRM. -ATOM H6 HGR62 0.20 - -BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 -BOND C5 N7 N7 C8 C8 N9 N9 C4 -BOND C2 H2 C6 H6 C8 H8 N9 H9 -IC N7 C8 N9 C4 0.0000 0.00 0.00 0.00 0.0000 -IC N9 C8 N7 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C8 N7 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 N7 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C4 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 - -RESI PUR7 0.00 ! C5H4N4 purine (N7H-tautomer), kevo -GROUP -ATOM C5 CG2RC0 0.23 -ATOM N7 NG2R51 -0.22 -ATOM H7 HGP1 0.26 ! H6 -ATOM C8 CG2R53 0.32 ! | -ATOM H8 HGR52 0.12 ! C6 H7 -ATOM N9 NG2R50 -0.57 ! // \ / -ATOM N1 NG2R62 -0.78 ! N1 C5--N7\ -ATOM C2 CG2R64 0.48 ! | || C8-H8 -ATOM H2 HGR62 0.13 ! C2 C4--N9// -ATOM N3 NG2R62 -0.58 ! / \\ / -ATOM C4 CG2RC0 0.21 ! H2 N3 -ATOM C6 CG2R61 0.31 -ATOM H6 HGR62 0.09 - -BOND N1 C2 C2 N3 N3 C4 C4 C5 C5 C6 C6 N1 -BOND C5 N7 N7 C8 C8 N9 N9 C4 -BOND C2 H2 C6 H6 C8 H8 N7 H7 -IC N7 C8 N9 C4 0.0000 0.00 0.00 0.00 0.0000 -IC N9 C8 N7 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C8 N7 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 N7 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C6 N1 C2 N3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC N3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C8 *N7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC N7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -!End continuation of Maybridge list, kevo, feb2008 - -!Continuation of Maybridge list, kevo and erh, jun2008 -RESI CPDE 0.000 ! C5H6 cyclopentadiene, kevo -ATOM C1 CG3C52 0.10 -ATOM H11 HGA2 0.09 ! H3 H4 -ATOM H12 HGA2 0.09 ! \ / -ATOM C2 CG2R51 -0.36 ! C3----C4 -ATOM H2 HGR51 0.22 ! || || -ATOM C3 CG2R51 -0.22 ! C2 C5 -ATOM H3 HGR51 0.22 ! / \ / \ -ATOM C4 CG2R51 -0.22 ! H2 C1 H5 -ATOM H4 HGR51 0.22 ! /\ -ATOM C5 CG2R51 -0.36 ! H11 H12 -ATOM H5 HGR51 0.22 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C1 C1 H11 C1 H12 -BOND C2 H2 C3 H3 C4 H4 C5 H5 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C2 *C1 H12 0.0000 0.00 240.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 - -RESI INDE 0.00 ! C9H8 indene, kevo -GROUP -ATOM C1 CG3C52 0.02 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM C2 CG2R51 -0.30 ! H5 -ATOM H2 HGR51 0.22 ! | -ATOM C3 CG2R51 -0.43 ! H3 C5 -ATOM H3 HGR51 0.26 ! \ / \\ -ATOM C4 CG2RC0 0.24 ! C3----C4 C6 -H6 -ATOM C5 CG2R61 -0.33 ! || || | -ATOM H5 HGR61 0.22 ! C2 C9 C7 -H7 -ATOM C6 CG2R61 -0.19 ! / \ / \ // -ATOM H6 HGR61 0.20 ! H2 C1 C8 -ATOM C7 CG2R61 -0.22 ! /\ | -ATOM H7 HGR61 0.21 ! H11 H12 H8 -ATOM C8 CG2R61 -0.36 -ATOM H8 HGR61 0.22 -ATOM C9 CG2RC0 0.06 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C4 C9 C9 C1 -BOND C1 H11 C1 H12 C2 H2 C3 H3 -BOND C5 H5 C6 H6 C7 H7 C8 H8 -IC C9 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C9 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C9 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C1 *C9 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C9 C8 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C9 C2 *C1 H12 0.0000 0.00 240.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 - -RESI CRBZ 0.00 ! C12H9N Carbazole, erh -GROUP -ATOM C1 CG2R61 -0.180 -ATOM H1 HGR61 0.180 -ATOM C2 CG2R61 -0.180 -ATOM H2 HGR61 0.180 -ATOM C3 CG2R61 -0.180 -ATOM H3 HGR61 0.180 -ATOM C4 CG2R61 -0.270 ! H4 H7 -ATOM H4 HGR61 0.270 ! | | -ATOM C5 CG2R67 -0.200 ! C4 C7 -ATOM C6 CG2R67 -0.200 ! // \ / \\ -ATOM C7 CG2R61 -0.270 ! H3--C3 C5----C6 C8--H8 -ATOM H7 HGR61 0.270 ! | || || | -ATOM C8 CG2R61 -0.180 ! H2--C2 C13 C11 C9--H9 -ATOM H8 HGR61 0.180 ! \\ / \ / \ // -ATOM C9 CG2R61 -0.180 ! C1 N12 C10 -ATOM H9 HGR61 0.180 ! | | | -ATOM C10 CG2R61 -0.180 ! H1 H12 H10 -ATOM H10 HGR61 0.180 -ATOM C11 CG2RC0 0.200 -ATOM N12 NG2R51 -0.300 -ATOM H12 HGP1 0.300 -ATOM C13 CG2RC0 0.200 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 -BOND C11 N12 N12 C13 C13 C1 C5 C13 C6 C11 -BOND C1 H1 C2 H2 C3 H3 C4 H4 C7 H7 -BOND C8 H8 C9 H9 C10 H10 N12 H12 -IC C5 C13 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C13 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C13 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C13 N12 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C13 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C5 C6 C11 0.0000 0.00 0.00 0.00 0.0000 -IC N12 C6 *C11 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C11 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C11 C10 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C13 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C13 *N12 H12 0.0000 0.00 180.00 0.00 0.0000 - -RESI FLRN 0.00 ! C13H10 Fluorene, erh -GROUP -ATOM C1 CG2R61 -0.140 -ATOM H1 HGR61 0.140 -ATOM C2 CG2R61 -0.170 -ATOM H2 HGR61 0.170 -ATOM C3 CG2R61 -0.190 -ATOM H3 HGR61 0.190 -ATOM C4 CG2R61 -0.280 ! H4 H7 -ATOM H4 HGR61 0.280 ! | | -ATOM C5 CG2R67 -0.240 ! C4 C7 -ATOM C6 CG2R67 -0.240 ! // \ / \\ -ATOM C7 CG2R61 -0.280 ! H3--C3 C5----C6 C8--H8 -ATOM H7 HGR61 0.280 ! | || || | -ATOM C8 CG2R61 -0.190 ! H2--C2 C13 C11 C9--H9 -ATOM H8 HGR61 0.190 ! \\ / \ / \ // -ATOM C9 CG2R61 -0.170 ! C1 C12 C10 -ATOM H9 HGR61 0.170 ! | / \ | -ATOM C10 CG2R61 -0.140 ! H1 H21 H22 H10 -ATOM H10 HGR61 0.140 -ATOM C11 CG2RC0 0.240 -ATOM C12 CG3C52 -0.180 -ATOM H21 HGA2 0.090 -ATOM H22 HGA2 0.090 -ATOM C13 CG2RC0 0.240 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 -BOND C11 C12 C12 C13 C13 C1 C5 C13 C6 C11 -BOND C1 H1 C2 H2 C3 H3 C4 H4 C7 H7 -BOND C8 H8 C9 H9 C10 H10 C12 H21 C12 H22 -IC C5 C13 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C13 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C13 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C13 C12 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C13 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C5 C6 C11 0.0000 0.00 5.00 0.00 0.0000 ! Deliberate distorsion! -IC C5 C11 *C6 C7 0.0000 0.00 180.00 0.00 0.0000 ! Deviating def to make above work -IC C7 C6 C11 C10 0.0000 0.00 0.00 0.00 0.0000 ! Deviating def to make above work -IC C11 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C11 C10 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C13 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C13 *C12 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C11 C13 *C12 H22 0.0000 0.00 -120.00 0.00 0.0000 - -RESI NAFT 0.00 ! C10H8 Naphtalene, kevo -GROUP -ATOM C1 CG2R61 -0.115 -ATOM H1 HGR61 0.115 -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM C3 CG2R61 -0.115 ! H4 H6 -ATOM H3 HGR61 0.115 ! | | -ATOM C4 CG2R61 -0.115 ! C4 C6 -ATOM H4 HGR61 0.115 ! // \ / \\ -ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7 -ATOM C6 CG2R61 -0.115 ! | || | -ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8 -ATOM C7 CG2R61 -0.115 ! \\ / \ // -ATOM H7 HGR61 0.115 ! C1 C9 -ATOM C8 CG2R61 -0.115 ! | | -ATOM H8 HGR61 0.115 ! H1 H9 -ATOM C9 CG2R61 -0.115 -ATOM H9 HGR61 0.115 -ATOM C10 CG2R61 0.000 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 C1 C10 -BOND C1 H1 C2 H2 C3 H3 C4 H4 -BOND C6 H6 C7 H7 C8 H8 C9 H9 -IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI QINL 0.00 ! C9H7N Quinoline, kevo and erh -GROUP -ATOM N1 NG2R60 -0.640 -ATOM C2 CG2R61 0.160 -ATOM H2 HGR62 0.140 -ATOM C3 CG2R61 -0.115 ! H4 H6 -ATOM H3 HGR61 0.115 ! | | -ATOM C4 CG2R61 -0.115 ! C4 C6 -ATOM H4 HGR61 0.115 ! // \ / \\ -ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7 -ATOM C6 CG2R61 -0.115 ! | || | -ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8 -ATOM C7 CG2R61 -0.115 ! \\ / \ // -ATOM H7 HGR61 0.115 ! N1 C9 -ATOM C8 CG2R61 -0.115 ! | -ATOM H8 HGR61 0.115 ! H9 -ATOM C9 CG2R61 -0.115 -ATOM H9 HGR61 0.115 -ATOM C10 CG2R61 0.340 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 N1 C10 -BOND C2 H2 C3 H3 C4 H4 -BOND C6 H6 C7 H7 C8 H8 C9 H9 -IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI IQIN 0.00 ! C9H7N Isoquinoline, erh -GROUP -ATOM C1 CG2R61 0.17 -ATOM H1 HGR62 0.15 -ATOM N2 NG2R60 -0.61 -ATOM C3 CG2R61 0.12 ! H4 H6 -ATOM H3 HGR62 0.14 ! | | -ATOM C4 CG2R61 -0.115 ! C4 C6 -ATOM H4 HGR61 0.115 ! // \ / \\ -ATOM C5 CG2R61 0.05 ! H3--C3 C5 C7--H7 -ATOM C6 CG2R61 -0.115 ! | || | -ATOM H6 HGR61 0.115 ! N2 C10 C8--H8 -ATOM C7 CG2R61 -0.115 ! \\ / \ // -ATOM H7 HGR61 0.115 ! C1 C9 -ATOM C8 CG2R61 -0.115 ! | | -ATOM H8 HGR61 0.115 ! H1 H9 -ATOM C9 CG2R61 -0.115 -ATOM H9 HGR61 0.115 -ATOM C10 CG2R61 -0.02 - -BOND C1 N2 N2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 C1 C10 -BOND C1 H1 C3 H3 C4 H4 -BOND C6 H6 C7 H7 C8 H8 C9 H9 -IC C5 C10 C1 N2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C10 N2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI CINL 0.00 ! C8H6N2 Cinnoline, erh -GROUP -ATOM N1 NG2R62 -0.500 -ATOM N2 NG2R62 -0.450 -ATOM C3 CG2R61 0.350 ! H4 H6 -ATOM H3 HGR62 0.070 ! | | -ATOM C4 CG2R61 -0.160 ! C4 C6 -ATOM H4 HGR61 0.180 ! // \ / \\ -ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7 -ATOM C6 CG2R61 -0.115 ! | || | -ATOM H6 HGR61 0.115 ! N2 C10 C8--H8 -ATOM C7 CG2R61 -0.115 ! \\ / \ // -ATOM H7 HGR61 0.115 ! N1 C9 -ATOM C8 CG2R61 -0.115 ! | -ATOM H8 HGR61 0.115 ! H9 -ATOM C9 CG2R61 -0.160 -ATOM H9 HGR61 0.180 -ATOM C10 CG2R61 0.490 - -BOND N1 N2 N2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 N1 C10 -BOND C3 H3 C4 H4 C6 H6 -BOND C7 H7 C8 H8 C9 H9 -IC C5 C10 N1 N2 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC N2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI FTAZ 0.00 ! C8H6N2 Phthalazine, erh -GROUP -ATOM C1 CG2R61 0.340 -ATOM H1 HGR62 0.080 -ATOM N2 NG2R62 -0.490 -ATOM N3 NG2R62 -0.490 ! H4 H6 -ATOM C4 CG2R61 0.340 ! | | -ATOM H4 HGR62 0.080 ! C4 C6 -ATOM C5 CG2R61 0.070 ! // \ / \\ -ATOM C6 CG2R61 -0.115 ! N3 C5 C7--H7 -ATOM H6 HGR61 0.115 ! | || | -ATOM C7 CG2R61 -0.115 ! N2 C10 C8--H8 -ATOM H7 HGR61 0.115 ! \\ / \ // -ATOM C8 CG2R61 -0.115 ! C1 C9 -ATOM H8 HGR61 0.115 ! | | -ATOM C9 CG2R61 -0.115 ! H1 H9 -ATOM H9 HGR61 0.115 -ATOM C10 CG2R61 0.070 - -BOND C1 N2 N2 N3 N3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 C1 C10 -BOND C1 H1 C4 H4 C6 H6 -BOND C7 H7 C8 H8 C9 H9 -IC C5 C10 C1 N2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C10 N2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI QINZ 0.00 ! C8H6N2 Quinazoline, erh -GROUP -ATOM N1 NG2R62 -0.810 -ATOM C2 CG2R64 0.520 -ATOM H2 HGR62 0.140 -ATOM N3 NG2R62 -0.750 ! H4 H6 -ATOM C4 CG2R61 0.280 ! | | -ATOM H4 HGR62 0.130 ! C4 C6 -ATOM C5 CG2R61 0.020 ! // \ / \\ -ATOM C6 CG2R61 -0.115 ! N3 C5 C7--H7 -ATOM H6 HGR61 0.115 ! | || | -ATOM C7 CG2R61 -0.115 ! H2--C2 C10 C8--H8 -ATOM H7 HGR61 0.115 ! \\ / \ // -ATOM C8 CG2R61 -0.115 ! N1 C9 -ATOM H8 HGR61 0.115 ! | -ATOM C9 CG2R61 -0.115 ! H9 -ATOM H9 HGR61 0.115 -ATOM C10 CG2R61 0.470 - -BOND N1 C2 C2 N3 N3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 N1 C10 -BOND C2 H2 C4 H4 C6 H6 -BOND C7 H7 C8 H8 C9 H9 -IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC N1 N3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI QINX 0.00 ! C8H6N2 Quinoxaline, erh -GROUP -ATOM N1 NG2R60 -0.580 -ATOM C2 CG2R61 0.090 -ATOM H2 HGR62 0.160 -ATOM C3 CG2R61 0.090 ! H6 -ATOM H3 HGR62 0.160 ! | -ATOM N4 NG2R60 -0.580 ! N4 C6 -ATOM C5 CG2R61 0.330 ! // \ / \\ -ATOM C6 CG2R61 -0.115 ! H3--C3 C5 C7--H7 -ATOM H6 HGR61 0.115 ! | || | -ATOM C7 CG2R61 -0.115 ! H2--C2 C10 C8--H8 -ATOM H7 HGR61 0.115 ! \\ / \ // -ATOM C8 CG2R61 -0.115 ! N1 C9 -ATOM H8 HGR61 0.115 ! | -ATOM C9 CG2R61 -0.115 ! H9 -ATOM H9 HGR61 0.115 -ATOM C10 CG2R61 0.330 - -BOND N1 C2 C2 C3 C3 N4 N4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 N1 C10 -BOND C2 H2 C3 H3 C6 H6 -BOND C7 H7 C8 H8 C9 H9 -IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C10 C5 N4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 N4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 N4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI 18NFD 0.00 ! C8H6N2 1,8-naphthyridine, erh -GROUP -ATOM N1 NG2R62 -0.660 -ATOM C2 CG2R61 0.330 -ATOM H2 HGR62 0.090 -ATOM C3 CG2R61 -0.115 ! H4 H6 -ATOM H3 HGR61 0.115 ! | | -ATOM C4 CG2R61 -0.115 ! C4 C6 -ATOM H4 HGR61 0.115 ! // \ / \\ -ATOM C5 CG2R61 0.000 ! H3--C3 C5 C7--H7 -ATOM C6 CG2R61 -0.115 ! | || | -ATOM H6 HGR61 0.115 ! H2--C2 C10 C8--H8 -ATOM C7 CG2R61 -0.115 ! \\ / \ // -ATOM H7 HGR61 0.115 ! N1 N9 -ATOM C8 CG2R61 0.330 -ATOM H8 HGR62 0.090 -ATOM N9 NG2R62 -0.660 -ATOM C10 CG2R64 0.480 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 N9 -BOND N9 C10 C5 C10 N1 C10 -BOND C2 H2 C3 H3 C4 H4 -BOND C6 H6 C7 H7 C8 H8 -IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C5 *C10 N9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 N9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 - -RESI PTID 0.00 ! C6H4N4 pteridine, erh -GROUP -ATOM N1 NG2R62 -0.710 -ATOM C2 CG2R64 0.500 -ATOM H2 HGR62 0.140 -ATOM N3 NG2R62 -0.700 ! H4 -ATOM C4 CG2R61 0.110 ! | -ATOM H4 HGR62 0.180 ! C4 N6 -ATOM C5 CG2R61 0.450 ! // \ / \\ -ATOM N6 NG2R60 -0.640 ! N3 C5 C7--H7 -ATOM C7 CG2R61 0.185 ! | || | -ATOM H7 HGR62 0.105 ! H2--C2 C10 C8--H8 -ATOM C8 CG2R61 0.320 ! \\ / \ // -ATOM H8 HGR62 0.090 ! N1 N9 -ATOM N9 NG2R62 -0.650 -ATOM C10 CG2R64 0.620 -! Manual init guess (analogy to PYZN, PYRM, PUR9 and PUR7) - -BOND N1 C2 C2 N3 N3 C4 C4 C5 -BOND C5 N6 N6 C7 C7 C8 C8 N9 -BOND N9 C10 C5 C10 N1 C10 -BOND C2 H2 C4 H4 C7 H7 C8 H8 -IC C5 C10 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 N3 0.0000 0.00 0.00 0.00 0.0000 -IC N1 C5 *C10 N9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 N6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 N6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 N9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC N1 N3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 N9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 - -RESI ANTR 0.00 ! C14H10 Anthracene, kevo and erh -GROUP -ATOM C1 CG2R61 -0.115 -ATOM H1 HGR61 0.115 -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM C3 CG2R61 -0.115 -ATOM H3 HGR61 0.115 -ATOM C4 CG2R61 -0.115 -ATOM H4 HGR61 0.115 ! H4 H6 H8 -ATOM C5 CG2R61 0.000 ! | | | -ATOM C6 CG2R61 -0.115 ! C4 C6 C8 -ATOM H6 HGR61 0.115 ! // \ / \\ / \\ -ATOM C7 CG2R61 0.000 ! H3--C3 C5 C7 C9--H9 -ATOM C8 CG2R61 -0.115 ! | || | | -ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 -ATOM C9 CG2R61 -0.115 ! \\ / \ // \ // -ATOM H9 HGR61 0.115 ! C1 C13 C11 -ATOM C10 CG2R61 -0.115 ! | | | -ATOM H10 HGR61 0.115 ! H1 H13 H11 -ATOM C11 CG2R61 -0.115 -ATOM H11 HGR61 0.115 -ATOM C12 CG2R61 0.000 -ATOM C13 CG2R61 -0.115 -ATOM H13 HGR61 0.115 -ATOM C14 CG2R61 0.000 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 -BOND C11 C12 C12 C13 C13 C14 C14 C1 C5 C14 C7 C12 -BOND C1 H1 C2 H2 C3 H3 C4 H4 C6 H6 -BOND C8 H8 C9 H9 C10 H10 C11 H11 C13 H13 -IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C14 C13 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C14 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C14 C13 C12 0.0000 0.00 0.00 0.00 0.0000 -IC C13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C14 *C13 H13 0.0000 0.00 180.00 0.00 0.0000 - -RESI ACRD 0.00 ! C13H9N Acridine, erh -GROUP -ATOM C1 CG2R61 -0.115 -ATOM H1 HGR61 0.115 -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM C3 CG2R61 -0.115 -ATOM H3 HGR61 0.115 -ATOM C4 CG2R61 -0.115 -ATOM H4 HGR61 0.115 ! H4 H6 H8 -ATOM C5 CG2R61 0.000 ! | | | -ATOM C6 CG2R61 -0.115 ! C4 C6 C8 -ATOM H6 HGR61 0.115 ! // \ / \\ / \\ -ATOM C7 CG2R61 0.000 ! H3--C3 C5 C7 C9--H9 -ATOM C8 CG2R61 -0.115 ! | || | | -ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 -ATOM C9 CG2R61 -0.115 ! \\ / \ // \ // -ATOM H9 HGR61 0.115 ! C1 N13 C11 -ATOM C10 CG2R61 -0.115 ! | | -ATOM H10 HGR61 0.115 ! H1 H11 -ATOM C11 CG2R61 -0.115 -ATOM H11 HGR61 0.115 -ATOM C12 CG2R61 0.345 -ATOM N13 NG2R60 -0.690 -ATOM C14 CG2R61 0.345 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 C11 -BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 -BOND C1 H1 C2 H2 C3 H3 C4 H4 C6 H6 -BOND C8 H8 C9 H9 C10 H10 C11 H11 -IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C14 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C14 N13 C12 0.0000 0.00 0.00 0.00 0.0000 -IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 - -RESI FENZ 0.00 ! C12H8N2 Phenazine, erh -GROUP -ATOM C1 CG2R61 -0.115 -ATOM H1 HGR61 0.115 -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM C3 CG2R61 -0.115 -ATOM H3 HGR61 0.115 -ATOM C4 CG2R61 -0.115 ! H4 H8 -ATOM H4 HGR61 0.115 ! | | -ATOM C5 CG2R61 0.320 ! C4 N6 C8 -ATOM N6 NG2R60 -0.640 ! // \ / \\ / \\ -ATOM C7 CG2R61 0.320 ! H3--C3 C5 C7 C9--H9 -ATOM C8 CG2R61 -0.115 ! | || | | -ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 -ATOM C9 CG2R61 -0.115 ! \\ / \ // \ // -ATOM H9 HGR61 0.115 ! C1 N13 C11 -ATOM C10 CG2R61 -0.115 ! | | -ATOM H10 HGR61 0.115 ! H1 H11 -ATOM C11 CG2R61 -0.115 -ATOM H11 HGR61 0.115 -ATOM C12 CG2R61 0.320 -ATOM N13 NG2R60 -0.640 -ATOM C14 CG2R61 0.320 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 N6 -BOND N6 C7 C7 C8 C8 C9 C9 C10 C10 C11 -BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 -BOND C1 H1 C2 H2 C3 H3 C4 H4 -BOND C8 H8 C9 H9 C10 H10 C11 H11 -IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C14 *C5 N6 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C5 N6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C14 N13 C12 0.0000 0.00 0.00 0.00 0.0000 -IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 -IC N6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 - -RESI FEOZ 0.00 ! C12H9NO Phenoxazine, erh & kevo -GROUP -ATOM C1 CG2R61 -0.115 -ATOM H1 HGR61 0.115 -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM C3 CG2R61 -0.115 -ATOM H3 HGR61 0.115 -ATOM C4 CG2R61 -0.115 ! H4 H8 -ATOM H4 HGR61 0.115 ! | | -ATOM C5 CG2R61 0.130 ! C4 O6 C8 -ATOM O6 OG3R60 -0.260 ! // \ / \ / \\ -ATOM C7 CG2R61 0.130 ! H3--C3 C5 C7 C9--H9 -ATOM C8 CG2R61 -0.115 ! | || || | -ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 -ATOM C9 CG2R61 -0.115 ! \\ / \ / \ // -ATOM H9 HGR61 0.115 ! C1 N13 C11 -ATOM C10 CG2R61 -0.115 ! | | | -ATOM H10 HGR61 0.115 ! H1 H13 H11 -ATOM C11 CG2R61 -0.115 -ATOM H11 HGR61 0.115 -ATOM C12 CG2R61 0.040 -ATOM N13 NG311 -0.470 -ATOM H13 HGPAM1 0.390 -ATOM C14 CG2R61 0.040 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 O6 -BOND O6 C7 C7 C8 C8 C9 C9 C10 C10 C11 -BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 -BOND C1 H1 C2 H2 C3 H3 C4 H4 -BOND C8 H8 C9 H9 C10 H10 C11 H11 N13 H13 -IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C14 *C5 O6 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C5 O6 C7 0.0000 0.00 -30.00 0.00 0.0000 -IC C5 C14 N13 C12 0.0000 0.00 30.00 0.00 0.0000 -IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 -IC O6 C12 *C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C14 *N13 H13 0.0000 0.00 120.00 0.00 0.0000 - -RESI FETZ 0.00 ! C12H9NS Phenothiazine, erh -GROUP -ATOM C1 CG2R61 -0.115 -ATOM H1 HGR61 0.115 -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM C3 CG2R61 -0.115 -ATOM H3 HGR61 0.115 -ATOM C4 CG2R61 -0.115 ! H4 H8 -ATOM H4 HGR61 0.115 ! | | -ATOM C5 CG2R61 0.130 ! C4 S6 C8 -ATOM S6 SG311 -0.240 ! // \ / \ / \\ -ATOM C7 CG2R61 0.130 ! H3--C3 C5 C7 C9--H9 -ATOM C8 CG2R61 -0.115 ! | || || | -ATOM H8 HGR61 0.115 ! H2--C2 C14 C12 C10-H10 -ATOM C9 CG2R61 -0.115 ! \\ / \ / \ // -ATOM H9 HGR61 0.115 ! C1 N13 C11 -ATOM C10 CG2R61 -0.115 ! | | | -ATOM H10 HGR61 0.115 ! H1 H13 H11 -ATOM C11 CG2R61 -0.115 -ATOM H11 HGR61 0.115 -ATOM C12 CG2R61 -0.010 -ATOM N13 NG311 -0.360 -ATOM H13 HGPAM1 0.360 -ATOM C14 CG2R61 -0.010 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 S6 -BOND S6 C7 C7 C8 C8 C9 C9 C10 C10 C11 -BOND C11 C12 C12 N13 N13 C14 C14 C1 C5 C14 C7 C12 -BOND C1 H1 C2 H2 C3 H3 C4 H4 -BOND C8 H8 C9 H9 C10 H10 C11 H11 N13 H13 -IC C5 C14 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C14 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C14 N13 0.0000 0.00 180.00 0.00 1.4300 -IC C4 C14 *C5 S6 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C5 S6 C7 0.0000 0.00 -30.00 99.00 0.0000 -IC C5 C14 N13 C12 0.0000 0.00 30.00 114.00 1.4300 -IC N13 C7 *C12 C11 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C12 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C12 C7 C8 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C12 C11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C14 *N13 H13 0.0000 0.00 120.00 0.00 0.0000 - -RESI DIOL 0.000 ! C3H6O2 1,3-Dioxolane, erh -GROUP -ATOM O1 OG3C51 -0.40 -ATOM C2 CG3C52 0.16 ! H42 -ATOM H21 HGA2 0.09 ! / -ATOM H22 HGA2 0.09 ! O3----C4--H41 -ATOM O3 OG3C51 -0.40 ! | | -ATOM C4 CG3C52 0.05 ! H21--C2 C5--H51 -ATOM H41 HGA2 0.09 ! / \ / \ -ATOM H42 HGA2 0.09 ! H22 O1 H52 -ATOM C5 CG3C52 0.05 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND O1 C2 C2 O3 O3 C4 -BOND C4 C5 C5 O1 -BOND C2 H21 C2 H22 C4 H41 C4 H42 -BOND C5 H51 C5 H52 -IC C4 C5 O1 C2 0.0000 0.00 30.00 0.00 0.0000 -IC O1 C5 C4 O3 0.0000 0.00 0.00 0.00 0.0000 -IC O1 O3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O1 O3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC O3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC O3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC O1 C4 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 - -RESI IMDP 1.000 ! C3H9N2 Imidazolidine protonated, erh and kevo -GROUP -ATOM N1 NG3C51 -0.89 !>=.89 -ATOM H1 HGP1 0.50 !<=.50 -ATOM C2 CG3C54 0.16 -ATOM H21 HGA2 0.28 ! H32 H42 -ATOM H22 HGA2 0.28 ! \(+) / -ATOM N3 NG3P2 -0.89 ! H31--N3----C4--H41 -ATOM H31 HGP2 0.54 !x | | -ATOM H32 HGP2 0.54 !xH21--C2 C5--H51 -ATOM C4 CG3C54 -0.22 ! / \ / \ -ATOM H41 HGA2 0.28 ! H22 N1 H52 -ATOM H42 HGA2 0.28 ! | -ATOM C5 CG3C52 -0.04 ! H1 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND N1 H1 C2 H21 C2 H22 N3 H31 N3 H32 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 C2 C2 N3 C4 C5 C5 N1 N3 C4 -IC C2 N3 C4 C5 0.0000 0.00 -20.00 0.00 0.0000 -IC N3 C4 C5 N1 0.0000 0.00 40.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *N3 H31 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *N3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC N3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC N3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 N3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC N1 N3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 - -RESI PRZP 1.000 ! C3H9N2 Pyrazolidine protonated, kevo -GROUP -ATOM N1 NG3C51 -0.47 -ATOM H1 HGP1 0.35 -ATOM N2 NG3P2 -0.18 ! H32 H42 -ATOM H21 HGP2 0.37 ! \ / -ATOM H22 HGP2 0.37 ! H31--C3----C4--H41 -ATOM C3 CG3C54 -0.30 ! | | -ATOM H31 HGA2 0.28 ! H21--N2(+) C5--H51 -ATOM H32 HGA2 0.28 ! / \ / \ -ATOM C4 CG3C52 -0.18 ! H22 N1 H52 -ATOM H41 HGA2 0.09 ! | -ATOM H42 HGA2 0.09 ! H1 -ATOM C5 CG3C52 0.12 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND N1 H1 N2 H21 N2 H22 C3 H31 C3 H32 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -BOND N1 N2 N2 C3 C4 C5 C5 N1 C3 C4 -IC N2 C3 C4 C5 0.0000 0.00 -20.00 0.00 0.0000 -IC C3 C4 C5 N1 0.0000 0.00 40.00 0.00 0.0000 -IC N2 C5 *N1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC C4 N2 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 N2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C3 *N2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C3 *N2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C4 *C5 H51 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C4 *C5 H52 0.0000 0.00 120.00 0.00 0.0000 - -RESI QINU 1.00 ! C7H14N Quinuclidine, kevo -GROUP -ATOM N1 NG3P1 0.13 -ATOM H1 HGP2 0.19 -ATOM C2 CG324 0.03 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C6 CG324 0.03 -ATOM H61 HGA2 0.09 ! C5---C6 -ATOM H62 HGA2 0.09 ! / \ (+) -ATOM C7 CG324 0.03 ! H4--C4--C8-C7--N1--H1 -ATOM H71 HGA2 0.09 ! \ / -ATOM H72 HGA2 0.09 ! C3---C2 -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG311 -0.04 -ATOM H4 HGA1 0.09 -ATOM C5 CG321 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -ATOM C8 CG321 -0.18 -ATOM H81 HGA2 0.09 -ATOM H82 HGA2 0.09 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 N1 N1 C7 C7 C8 C8 C4 -BOND N1 H1 C4 H4 -BOND C2 H21 C2 H22 C3 H31 C3 H32 -BOND C5 H51 C5 H52 C6 H61 C6 H62 -BOND C7 H71 C7 H72 C8 H81 C8 H82 -IC C6 N1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 -IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N1 C6 C5 0.0000 0.00 -60.00 0.00 0.0000 -IC C2 C6 *N1 C7 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C6 *N1 H1 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 N1 C7 C8 0.0000 0.00 -60.00 0.00 0.0000 -IC C3 N1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 N1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 N1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 N1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C8 *C7 H71 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C8 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000 -IC C7 C4 *C8 H81 0.0000 0.00 120.00 0.00 0.0000 -IC C7 C4 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000 - -RESI NORB 0.00 ! C7H12 Norbornane, kevo -GROUP -ATOM C1 CG3RC1 -0.09 -ATOM H1 HGA1 0.09 -ATOM C2 CG3C52 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG3C52 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 ! C5---C6 -ATOM C4 CG3RC1 -0.09 ! / \ -ATOM H4 HGA1 0.09 ! H4--C4---C7---C1--H1 -ATOM C5 CG3C52 -0.18 ! \ / -ATOM H51 HGA2 0.09 ! C3---C2 -ATOM H52 HGA2 0.09 -ATOM C6 CG3C52 -0.18 -ATOM H61 HGA2 0.09 -ATOM H62 HGA2 0.09 -ATOM C7 CG3C52 -0.18 -ATOM H71 HGA2 0.09 -ATOM H72 HGA2 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C1 C1 C7 C7 C4 -BOND C1 H1 C4 H4 C7 H71 C7 H72 -BOND C2 H21 C2 H22 C3 H31 C3 H32 -BOND C5 H51 C5 H52 C6 H61 C6 H62 -IC C6 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C1 C6 C5 0.0000 0.00 -60.00 0.00 0.0000 -IC C2 C6 *C1 C7 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C6 *C1 H1 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C4 *C7 H71 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C4 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C6 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C6 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C1 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C1 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 - -RESI ADAM 0.00 ! C10H16 Adamantane, kevo and erh -GROUP -ATOM C1 CG311 -0.09 -ATOM H1 HGA1 0.09 -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG311 -0.09 -ATOM H3 HGA1 0.09 -ATOM C4 CG321 -0.18 -ATOM H41 HGA2 0.09 ! _C1_ -ATOM H42 HGA2 0.09 ! _- \ -_ -ATOM C5 CG311 -0.09 ! C2 \ C8 -ATOM H5 HGA1 0.09 ! | C10 | -ATOM C6 CG321 -0.18 ! | | | -ATOM H61 HGA2 0.09 ! C3_ |_C7 -ATOM H62 HGA2 0.09 ! \ -_ _+ \ -ATOM C7 CG311 -0.09 ! \ C9 | \ -ATOM H7 HGA1 0.09 ! \ C5_ \ -ATOM C8 CG321 -0.18 ! \ / -_ \ -ATOM H81 HGA2 0.09 ! C4 -C6 -ATOM H82 HGA2 0.09 -ATOM C9 CG321 -0.18 -ATOM H91 HGA2 0.09 -ATOM H92 HGA2 0.09 -ATOM C10 CG321 -0.18 -ATOM H101 HGA2 0.09 -ATOM H102 HGA2 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C1 -BOND C3 C9 C9 C7 C5 C10 C10 C1 -BOND C1 H1 C3 H3 C5 H5 C7 H7 -BOND C2 H21 C2 H22 C4 H41 C4 H42 -BOND C6 H61 C6 H62 C8 H81 C8 H82 -BOND C9 H91 C9 H92 C10 H101 C10 H102 -IC C1 C2 C3 C9 0.0000 0.00 -60.00 0.00 0.0000 -IC C3 C2 C1 C8 0.0000 0.00 60.00 0.00 0.0000 -IC C2 C1 C8 C7 0.0000 0.00 -60.00 0.00 0.0000 -IC C2 C9 *C3 C4 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C9 *C3 H3 0.0000 0.00 120.00 0.00 0.0000 -IC C9 C8 *C7 C6 0.0000 0.00 -120.00 0.00 0.0000 -IC C9 C8 *C7 H7 0.0000 0.00 120.00 0.00 0.0000 -IC C8 C2 *C1 C10 0.0000 0.00 -120.00 0.00 0.0000 -IC C8 C2 *C1 H1 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 -60.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 -IC C7 C1 *C8 H81 0.0000 0.00 120.00 0.00 0.0000 -IC C7 C1 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C7 *C9 H91 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C7 *C9 H92 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C1 *C10 H101 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C1 *C10 H102 0.0000 0.00 -120.00 0.00 0.0000 - -RESI AZUL 0.00 ! C10H8 azulene, kevo -!QM has exteremly low freq for 7-ring. In CHARMM, it's way too rigid, -!despite drastically pulling down all force constants. However, -!The final result is more or less in line with naftalene (NAFT). -GROUP -ATOM C1 CG2R51 -0.30 -ATOM H1 HGR51 0.20 -ATOM C2 CG2R51 -0.17 -ATOM H2 HGR51 0.20 -ATOM C3 CG2R51 -0.30 ! H5 -ATOM H3 HGR51 0.20 ! H3 | H6 -ATOM C4 CG2RC7 0.07 ! | C5-_ / -ATOM C5 CG2R71 -0.24 ! C3-_ // -C6 -ATOM H5 HGR71 0.23 ! // -C4 \\ -ATOM C6 CG2R71 -0.15 ! H2--C2 | C7--H7 -ATOM H6 HGR71 0.18 ! \ _=C10 / -ATOM C7 CG2R71 -0.22 ! C1=- \ _=C8 -ATOM H7 HGR71 0.21 ! | C9=- \ -ATOM C8 CG2R71 -0.15 ! H1 | H8 -ATOM H8 HGR71 0.18 ! H9 -ATOM C9 CG2R71 -0.24 -ATOM H9 HGR71 0.23 -ATOM C10 CG2RC7 0.07 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C10 C1 C4 C10 -BOND C1 H1 C2 H2 C3 H3 C5 H5 -BOND C6 H6 C7 H7 C8 H8 C9 H9 -IC C4 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C10 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C4 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C10 *C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -!End continuation of Maybridge list, kevo and erh, jun2008 - -!Team Sugar, og, jun2008 -RESI AMOL -1.00 ! C4H7O4 alpha-methoxy-lactic acid, og -GROUP -ATOM C1 CG301 0.30 ! CT1 HM1 HM2 HM3 -ATOM C2 CG2O3 0.30 ! CC \ | / -ATOM OH OG311 -0.65 ! OH1 CM -ATOM HO HGP1 0.42 ! H | -ATOM OM OG301 -0.34 ! ethers OM O1 (-) -ATOM CM CG331 -0.10 ! CT3 | / -ATOM HM1 HGA3 0.09 ! HA OH--C1--C2 -ATOM HM2 HGA3 0.09 ! HA / | \\ -ATOM HM3 HGA3 0.09 ! HA HO | O2 -ATOM O1 OG2D2 -0.60 ! OC H01--C0 -ATOM O2 OG2D2 -0.60 ! OC | \ -GROUP ! H02 H03 -ATOM C0 CG331 -0.27 ! CT3 -ATOM H01 HGA3 0.09 ! HA -ATOM H02 HGA3 0.09 ! HA -ATOM H03 HGA3 0.09 ! HA -BOND C1 OH OH HO C1 OM C1 C0 -BOND C1 C2 C2 O1 -BOND C0 H01 C0 H02 C0 H03 -BOND OM CM -BOND CM HM1 CM HM2 CM HM3 -BOND C2 O2 -IMPR C2 O2 O1 C1 -IC C2 C1 OM CM 1.5530 103.90 -179.96 113.60 1.4233 -IC OM C2 *C1 C0 1.4292 103.90 120.03 110.17 1.5625 -IC OM C2 *C1 OH 1.4292 103.90 -122.26 107.58 1.4253 -IC C2 C1 OH HO 1.5530 107.58 -175.04 105.92 0.9600 -IC C1 OM CM HM1 1.4292 113.60 51.98 110.67 1.1100 -IC HM1 OM *CM HM2 1.1100 110.67 -121.80 110.69 1.1095 -IC HM1 OM *CM HM3 1.1100 110.67 119.24 109.06 1.1099 -IC OH C1 C2 O1 1.4253 107.58 116.60 118.67 1.2616 -IC O1 C1 *C2 O2 1.2616 118.67 -179.94 118.34 1.2627 -IC OH C1 C0 H01 1.4253 108.18 -61.82 109.95 1.1112 -IC H01 C1 *C0 H02 1.1112 109.95 -118.40 109.70 1.1104 -IC H01 C1 *C0 H03 1.1112 109.95 120.36 111.60 1.1074 -PATC FIRS NONE LAST NONE -!End team Sugar, og, jun2008 - -!Opioid preparation, kevo, jun2008 -RESI CHXE 0.00 ! C6H10 cyclohexene, kevo -GROUP ! Based on RESI TMCH . -ATOM C1 CG321 -0.18 ! We don't really want to optimize it. -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM C2 CG321 -0.18 ! H11 H12 -ATOM H21 HGA2 0.09 ! \ / -ATOM H22 HGA2 0.09 ! H21 C1 H6 -ATOM C3 CG321 -0.18 ! \ / \ / -ATOM H31 HGA2 0.09 ! H22-C2 C6 -ATOM H32 HGA2 0.09 ! | || -ATOM C4 CG321 -0.18 ! H31-C3 C5 -ATOM H41 HGA2 0.09 ! / \ / \ -ATOM H42 HGA2 0.09 ! H32 C4 H5 -ATOM C5 CG2D1 -0.15 ! / \ -ATOM H5 HGA4 0.15 ! H41 H42 -ATOM C6 CG2D1 -0.15 -ATOM H6 HGA4 0.15 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 C6 C1 -BOND C6 H6 C1 H11 C1 H12 C2 H21 C2 H22 -BOND C3 H31 C3 H32 C4 H41 C4 H42 C5 H5 - -IC C1 C2 C3 C4 0.00 0.00 -63.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 46.0 0.00 0.00 -IC C3 C4 C5 C6 0.00 0.00 -13.0 0.00 0.00 -IC C6 C2 *C1 H11 0.00 0.00 120.0 0.00 0.00 -IC C6 C2 *C1 H12 0.00 0.00 -120.0 0.00 0.00 -IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 -IC C1 C3 *C2 H22 0.00 0.00 -120.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 -IC C2 C4 *C3 H32 0.00 0.00 -120.0 0.00 0.00 -IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 -IC C3 C5 *C4 H42 0.00 0.00 -120.0 0.00 0.00 -IC C4 C6 *C5 H5 0.00 0.00 180.0 0.00 0.00 -IC C1 C5 *C6 H6 0.00 0.00 180.0 0.00 0.00 -PATCH FIRST NONE LAST NONE - -RESI 2DHF 0.000 ! C4H6O 2,3-dihydrofuran, kevo -GROUP -ATOM O1 OG3C51 -0.33 -ATOM C2 CG2R51 -0.06 -ATOM H2 HGR52 0.20 ! H3 H41 H42 -ATOM C3 CG2R51 -0.41 ! \ | / -ATOM H3 HGR51 0.24 ! C3----C4 -ATOM C4 CG3C52 -0.08 ! || | -ATOM H41 HGA2 0.09 ! C2 C5--H51 -ATOM H42 HGA2 0.09 ! / \ / \ -ATOM C5 CG3C52 0.08 ! H2 O1 H52 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND O1 C2 C2 C3 C3 C4 C4 C5 C5 O1 -BOND C2 H2 C3 H3 -BOND C4 H41 C4 H42 C5 H51 C5 H52 -IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 20.00 0.00 0.0000 -IC C3 O1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C3 *C4 H42 0.0000 0.00 240.00 0.00 0.0000 -IC O1 C4 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC O1 C4 *C5 H52 0.0000 0.00 240.00 0.00 0.0000 -!End opioid preparation, kevo, jun2008 - -!Compounds for GSK/IBM collaboration, kevo, jun2008 -RESI 9MAD 0.00 ! C6H7N5 9-Methyl-Adenine, kevo for gsk/ibm -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -GROUP -ATOM N9 NG2R51 -0.05 ! H61 H62 -ATOM C5 CG2RC0 0.28 ! \ / -ATOM N7 NG2R50 -0.71 ! N6 -ATOM C8 CG2R53 0.34 ! | -ATOM H8 HGR52 0.12 ! C6 -ATOM N1 NG2R62 -0.74 ! // \ -ATOM C2 CG2R64 0.50 ! N1 C5--N7\\ -ATOM H2 HGR62 0.13 ! | || C8-H8 -ATOM N3 NG2R62 -0.75 ! C2 C4--N9/ -ATOM C4 CG2RC0 0.43 ! / \\ / \ -ATOM C6 CG2R64 0.46 ! H2 N3 C1--H13 -ATOM N6 NG2S3 -0.77 ! / \ -ATOM H61 HGP4 0.38 ! H11 H12 -ATOM H62 HGP4 0.38 - -BOND C1 N9 C1 H11 C1 H12 C1 H13 -BOND N9 C4 N9 C8 C4 N3 -BOND C2 N1 C6 N6 -BOND N6 H61 N6 H62 C6 C5 C5 N7 -BOND C8 H8 C2 H2 -DOUBLE N1 C6 C2 N3 C4 C5 N7 C8 -IMPR C6 C5 N1 N6 -IMPR N6 H62 H61 C6 -IC C4 N9 C8 N7 1.376 106.0 0.0 113.6 1.312 -IC C4 C8 *N9 C1 0.0 0.0 180.0 0.0 0.0 -IC C4 N9 C1 H11 0.0 0.0 180.0 0.0 0.0 -IC N9 H11 *C1 H12 0.0 0.0 120.0 0.0 0.0 -IC N9 H11 *C1 H13 0.0 0.0 -120.0 0.0 0.0 -IC C8 N9 C4 C5 1.367 106.0 0.0 105.6 1.382 -IC C8 N7 C5 C6 0.0 0.0 180.0 0.0 0.0 -IC N7 C5 C6 N1 0.0 0.0 180.0 0.0 0.0 -IC C5 C6 N1 C2 0.0 0.0 0.0 0.0 0.0 -IC N9 C5 *C4 N3 1.376 105.6 -180.0 126.9 1.342 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 121.2 1.337 -IC N1 C6 N6 H61 1.337 121.2 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 119.00 1.01 -IC C5 N1 *C6 N6 1.409 117.6 -180.0 119.0 1.337 -IC N1 C6 N6 H61 1.337 119.0 0.0 119.0 1.01 -IC H61 C6 *N6 H62 1.01 119.0 180.0 121.00 1.01 -IC N9 N7 *C8 H8 0.0 0.0 180.0 0.0 0.0 -IC N1 N3 *C2 H2 0.0 0.0 180.0 0.0 0.0 - -RESI 1MTH 0.00 ! C6H8N2O2 1-Methyl-Thymine, kevo for gsk/ibm -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -GROUP -ATOM N1 NG2R61 -0.34 ! H51 O4 -ATOM C6 CG2R62 0.17 ! | || -ATOM H6 HGR62 0.17 ! H52-C5M C4 H3 -ATOM C2 CG2R63 0.51 ! | \ / \ / -ATOM O2 OG2D4 -0.41 ! H53 C5 N3 -ATOM N3 NG2R61 -0.46 ! || | -ATOM H3 HGP1 0.36 ! H6-C6 C2 -ATOM C4 CG2R63 0.50 ! \ / \\ -ATOM O4 OG2D4 -0.45 ! N1 O2 -ATOM C5 CG2R62 -0.15 ! | -ATOM C5M CG331 -0.11 ! H11--C1--H13 -ATOM H51 HGA3 0.07 ! | -ATOM H52 HGA3 0.07 ! H12 -ATOM H53 HGA3 0.07 - -BOND C1 N1 C1 H11 C1 H12 C1 H13 -BOND N1 C2 N1 C6 -BOND C2 N3 N3 H3 N3 C4 C4 C5 C6 H6 -BOND C5 C5M C5M H51 C5M H52 C5M H53 -DOUBLE C2 O2 C4 O4 C5 C6 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 -IC C2 N1 C6 C5 1.3746 122.08 -0.02 121.23 1.3432 -IC C2 C6 *N1 C1 0.0 0.0 180.0 0.0 0.0 -IC C2 N1 C1 H11 0.0 0.0 180.0 0.0 0.0 -IC N1 H11 *C1 H12 0.0 0.0 120.0 0.0 0.0 -IC N1 H11 *C1 H13 0.0 0.0 -120.0 0.0 0.0 -IC C6 N1 C2 N3 1.3704 122.08 0.06 115.38 1.3813 -IC N1 N3 *C2 O2 1.3746 115.38 -179.95 121.70 1.2191 -IC N1 C2 N3 C4 1.3746 115.38 -0.07 126.46 1.3795 -IC C5 N3 *C4 O4 1.4439 114.07 179.98 120.59 1.2327 -IC C2 C4 *N3 H3 1.3813 126.46 180.00 116.77 1.0900 -IC C4 C6 *C5 C5M 1.4439 120.78 -179.94 121.63 1.5000 -IC N1 C5 *C6 H6 0.0 0.0 180.0 0.0 0.0 -IC C6 C5 C5M H51 0.0 0.0 0.0 0.0 0.0 -IC C5 H51 *C5M H52 0.0 0.0 115.0 0.0 0.0 -IC H51 H52 *C5M H53 0.0 0.0 -115.0 0.0 0.0 - -RESI PROH 0.00 ! C3H8O n-propanol, kevo for gsk/ibm -GROUP -ATOM O1 OG311 -0.65 -ATOM HO1 HGP1 0.42 -ATOM C1 CG321 0.05 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND O1 HO1 O1 C1 C1 H11 C1 H12 -BOND C1 C2 C2 H21 C2 H22 -BOND C2 C3 C3 H31 C3 H32 C3 H33 -IC C1 C2 C3 H33 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C2 C1 O1 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C1 O1 HO1 0.0000 0.00 180.00 0.00 0.0000 -IC O1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC O1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 - -RESI PRSH 0.00 ! C3H8S n-thiopropanol, kevo for gsk/ibm -GROUP -ATOM S1 SG311 -0.23 -ATOM HS1 HGP3 0.16 -ATOM C1 CG321 -0.11 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND S1 HS1 S1 C1 C1 H11 C1 H12 -BOND C1 C2 C2 H21 C2 H22 -BOND C2 C3 C3 H31 C3 H32 C3 H33 -IC C1 C2 C3 H33 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C2 C1 S1 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C1 S1 HS1 0.0000 0.00 180.00 0.00 0.0000 -IC S1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC S1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 - -RESI 2BOH 0.00 ! C4H10O (S)-2-butanol, kevo for gsk/ibm -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -GROUP -ATOM O2 OG311 -0.65 -ATOM HO2 HGP1 0.42 -ATOM C2 CG311 0.14 -ATOM H2 HGA1 0.09 -GROUP -ATOM C3 CG321 -0.18 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 C2 C1 H11 C1 H12 C1 H13 -BOND O2 HO2 O2 C2 C2 H2 -BOND C2 C3 C3 H31 C3 H32 -BOND C3 C4 C4 H41 C4 H42 C4 H43 -IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C3 C2 C1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C2 C1 H13 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 O2 0.0000 0.00 -120.00 0.00 0.0000 ! S -IC C1 C3 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 ! S -IC C3 C2 O2 HO2 0.0000 0.00 180.00 0.00 0.0000 -IC H13 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC H13 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 - -RESI NEOP 0.00 ! C5H12 neopentane, kevo for gsk/ibm -GROUP -ATOM C CG301 0.00 -ATOM C1 CG331 -0.27 -ATOM C2 CG331 -0.27 -ATOM C3 CG331 -0.27 ! H32 -ATOM C4 CG331 -0.27 ! | -ATOM H11 HGA3 0.09 ! H31-C3-H33 -ATOM H12 HGA3 0.09 ! H23 | H41 -ATOM H13 HGA3 0.09 ! | | | -ATOM H21 HGA3 0.09 ! H22-C2------C------C4-H42 -ATOM H22 HGA3 0.09 ! | | | -ATOM H23 HGA3 0.09 ! H21 | H43 -ATOM H31 HGA3 0.09 ! H11-C1-H13 -ATOM H32 HGA3 0.09 ! | -ATOM H33 HGA3 0.09 ! H12 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C C1 C C2 C C3 C C4 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 H43 -IC C2 C C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C2 C1 *C C3 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C2 C1 *C C4 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C3 C C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C4 C C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C1 C C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI MCPE 0.00 ! C6H12 methylcyclopentane, kevo for gsk/ibm -GROUP -ATOM C1 CG3C52 -0.18 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM C2 CG3C52 -0.18 ! H61 H62 -ATOM H21 HGA2 0.09 ! \ / -ATOM H22 HGA2 0.09 ! H51 C6--H63 -ATOM C3 CG3C52 -0.18 ! \ / -ATOM H31 HGA2 0.09 ! H41 C5 H11 -ATOM H32 HGA2 0.09 ! \ / \ / -ATOM C4 CG3C52 -0.18 ! H42--C4 C1--H12 -ATOM H41 HGA2 0.09 ! | | -ATOM H42 HGA2 0.09 ! H31--C3----C2--H21 -ATOM C5 CG3C51 -0.09 ! | | -ATOM H51 HGA1 0.09 ! H32 H22 -GROUP -ATOM C6 CG331 -0.27 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C1 -BOND C1 H11 C1 H12 C2 H21 C2 H22 -BOND C3 H31 C3 H32 C4 H41 C4 H42 -BOND C5 H51 C5 C6 C6 H61 C6 H62 C6 H63 -IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 -20.0 0.00 0.0000 ! equatorial -IC C3 C4 C5 C1 0.0000 0.00 40.0 0.00 0.0000 ! equatorial -IC C5 C2 *C1 H11 0.0000 0.00 120.0 0.00 0.0000 -IC C5 C2 *C1 H12 0.0000 0.00 240.0 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.0 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 240.0 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 240.0 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 240.0 0.00 0.0000 -IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C1 *C5 C6 0.0000 0.00 240.0 0.00 0.0000 -IC C4 C5 C6 H63 0.0000 0.00 180.0 0.00 0.0000 -IC C5 H63 *C6 H61 0.0000 0.00 120.0 0.00 0.0000 -IC C5 H63 *C6 H62 0.0000 0.00 240.0 0.00 0.0000 - -RESI DMTF 0.00 ! C6H12O (S,R)-dimethyl-tetrahydrofuran -GROUP -ATOM O4' OG3C51 -0.40 -ATOM C1' CG3C51 0.11 -ATOM C2' CG3C52 -0.18 ! H52 H53 H11 H12 -ATOM C3' CG3C52 -0.18 ! \ / \ / -ATOM C4' CG3C51 0.11 ! H51--C5 O4' C1--H13 -ATOM H11' HGA1 0.09 ! \ / \ / -ATOM H21' HGA2 0.09 ! H42'--C4' C1'--H11' -ATOM H22' HGA2 0.09 ! | | -ATOM H31' HGA2 0.09 ! H31'--C3'----C2'--H21' -ATOM H32' HGA2 0.09 ! / \ -ATOM H42' HGA1 0.09 ! H32' H22' -GROUP -ATOM C5 CG331 -0.27 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' C4' C5 -BOND C1' H11' C2' H21' C2' H22' C3' H31' C3' H32' -BOND C4' H42' C5 H51 C5 H52 C5 H53 -BOND C1' C1 C1 H11 C1 H12 C1 H13 -IC C4' O4' C1' C2' 0.0000 0.00 -40.00 0.00 0.0000 ! equatorial -IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 ! S -IC C2' O4' *C1' C1 0.0000 0.00 -120.00 0.00 0.0000 ! S -IC O4' C1' C2' C3' 0.0000 0.00 20.00 0.00 0.0000 ! equatorial -IC C3' C1' *C2' H21' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' C1' *C2' H22' 0.0000 0.00 -120.00 0.00 0.0000 -IC C4' C2' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 -IC C4' C2' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000 -IC C3' O4' *C4' C5 0.0000 0.00 120.00 0.00 0.0000 ! R -IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 ! R -IC O4' C4' C5 H51 0.0000 0.00 180.00 0.00 0.0000 -IC H51 C4' *C5 H52 0.0000 0.00 120.00 0.00 0.0000 -IC H51 C4' *C5 H53 0.0000 0.00 -120.00 0.00 0.0000 -IC O4' C1' C1 H13 0.0000 0.00 180.00 0.00 0.0000 -IC C1' H13 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C1' H13 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 - -RESI TOLU 0.00 ! C7H8 toluene, copied from pedro/toppar_aromatics.str for gsk/ibm -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 -ATOM CD1 CG2R61 -0.115 ! HD1 HE1 -ATOM HD1 HGR61 0.115 ! | | -ATOM CD2 CG2R61 -0.115 ! CD1--CE1 H11 -ATOM HD2 HGR61 0.115 ! / \ / -ATOM CE1 CG2R61 -0.115 ! HG--CG CZ--CT--H12 -ATOM HE1 HGR61 0.115 ! \ / \ -ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13 -ATOM HE2 HGR61 0.115 ! | | -ATOM CZ CG2R61 0.000 ! HD2 HE2 -ATOM CT CG331 -0.270 -ATOM H11 HGA3 0.090 -ATOM H12 HGA3 0.090 -ATOM H13 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ CT -BOND CT H11 CT H12 CT H13 -IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 -IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000 -IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100 -IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100 -IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100 - -RESI BBEN 0.00 ! C10H14 butylbenzene, kevo for gsk/ibm -GROUP -ATOM CG CG2R61 0.000 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CZ CG2R61 -0.115 -ATOM HZ HGR61 0.115 -GROUP -ATOM C1 CG321 -0.18 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 ! HD1 HE1 -ATOM C2 CG321 -0.18 ! | | -ATOM H21 HGA2 0.09 ! H41 H31 H21 H11 CD1--CE1 -ATOM H22 HGA2 0.09 ! | | | | / \ -ATOM C3 CG321 -0.18 ! H43--C4---C3---C2---C1---CG CZ--HZ -ATOM H31 HGA2 0.09 ! | | | | \ / -ATOM H32 HGA2 0.09 ! H42 H32 H22 H12 CD2--CE2 -ATOM C4 CG331 -0.27 ! | | -ATOM H41 HGA3 0.09 ! HD2 HE2 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG C1 C1 C2 C2 C3 C3 C4 -BOND CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ -BOND C1 H11 C1 H12 C2 H21 C2 H22 -BOND C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 -IC CG CD1 CE1 CZ 0.0000 0.00 0.00 0.00 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.00 0.00 0.00 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 -IC CD1 CD2 *CG C1 0.0000 0.00 180.00 0.00 0.0000 -IC CD2 CG C1 C2 0.0000 0.00 90.00 0.00 0.0000 -IC CG C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 -IC CE1 CE2 *CZ HZ 0.0000 0.00 180.00 0.00 0.0000 -IC CG C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC CG C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 - -RESI OXYL 0.00 ! C8H10 o-xylene, kevo for gsk/ibm -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 ! HD1 HE1 -ATOM HD2 HGR61 0.115 ! | | -ATOM CE1 CG2R61 -0.115 ! CD1--CE1 H11 -ATOM HE1 HGR61 0.115 ! / \ / -ATOM CE2 CG2R61 0.000 ! HG--CG CZ--C1--H12 -ATOM CZ CG2R61 0.000 ! \ / \ -ATOM C1 CG331 -0.270 ! CD2--CE2 H13 -ATOM H11 HGA3 0.090 ! | \ -ATOM H12 HGA3 0.090 ! HD2 C2--H21 -ATOM H13 HGA3 0.090 ! | \ -ATOM C2 CG331 -0.270 ! H23 H22 -ATOM H21 HGA3 0.090 -ATOM H22 HGA3 0.090 -ATOM H23 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 C2 CZ C1 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 -IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 C2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 -IC CE1 CZ C1 H11 1.4000 120.00 0.00 109.50 1.1100 -IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 -IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 -IC CZ CE2 C2 H21 1.4000 120.00 180.00 109.50 1.1100 -IC CE2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100 -IC CE2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100 - -RESI MXYL 0.00 ! C8H10 m-xylene, kevo for gsk/ibm -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 0.000 ! HD1 HE1 -ATOM CE1 CG2R61 -0.115 ! | | -ATOM HE1 HGR61 0.115 ! CD1--CE1 H11 -ATOM CE2 CG2R61 -0.115 ! / \ / -ATOM HE2 HGR61 0.115 ! HG--CG CZ--C1--H12 -ATOM CZ CG2R61 0.000 ! \ / \ -ATOM C1 CG331 -0.270 ! CD2--CE2 H13 -ATOM H11 HGA3 0.090 ! / \ -ATOM H12 HGA3 0.090 ! H21--C2 HE2 -ATOM H13 HGA3 0.090 ! / | -ATOM C2 CG331 -0.270 ! H22 H23 -ATOM H21 HGA3 0.090 -ATOM H22 HGA3 0.090 -ATOM H23 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 C2 CE1 HE1 -BOND CE2 HE2 CZ C1 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 -IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CD2 *CG HG 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 C2 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 -IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100 -IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 -IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 -IC CE2 CD2 C2 H21 1.4000 120.00 -90.00 109.50 1.1100 -IC CD2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100 -IC CD2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100 - -RESI PXYL 0.00 ! C8H10 p-xylene, kevo for gsk/ibm -GROUP -ATOM CG CG2R61 0.000 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 ! HD1 HE1 -ATOM HE1 HGR61 0.115 ! | | -ATOM CE2 CG2R61 -0.115 ! H21 CD1--CE1 H11 -ATOM HE2 HGR61 0.115 ! \ / \ / -ATOM CZ CG2R61 0.000 ! H22--C2--CG CZ--C1--H12 -ATOM C1 CG331 -0.270 ! / \ / \ -ATOM H11 HGA3 0.090 ! H23 CD2--CE2 H13 -ATOM H12 HGA3 0.090 ! | | -ATOM H13 HGA3 0.090 ! HD2 HE2 -ATOM C2 CG331 -0.270 -ATOM H21 HGA3 0.090 -ATOM H22 HGA3 0.090 -ATOM H23 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG C2 CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ C1 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 -IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CD2 *CG C2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 -IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100 -IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 -IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 -IC CD2 CG C2 H21 1.4000 120.00 -90.00 109.50 1.1100 -IC CG H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100 -IC CG H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100 - -RESI PSCU 0.00 ! C9H12 pseudocumene (1,2,4-trimethylbenzene), kevo for gsk/ibm -GROUP -ATOM CG CG2R61 0.000 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 ! HD1 HE1 -ATOM HE1 HGR61 0.115 ! | | -ATOM CE2 CG2R61 0.000 ! H31 CD1--CE1 H11 -ATOM CZ CG2R61 0.000 ! \ / \ / -ATOM C1 CG331 -0.270 ! H32--C3--CG CZ--C1--H12 -ATOM H11 HGA3 0.090 ! / \ / \ -ATOM H12 HGA3 0.090 ! H33 CD2--CE2 H13 -ATOM H13 HGA3 0.090 ! | \ -ATOM C2 CG331 -0.270 ! HD2 C2--H21 -ATOM H21 HGA3 0.090 ! | \ -ATOM H22 HGA3 0.090 ! H23 H22 -ATOM H23 HGA3 0.090 -ATOM C3 CG331 -0.270 -ATOM H31 HGA3 0.090 -ATOM H32 HGA3 0.090 -ATOM H33 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG C3 CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 C2 CZ C1 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 -IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CD2 *CG C3 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 C2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 -IC CE1 CZ C1 H11 1.4000 120.00 0.00 109.50 1.1100 -IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 -IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 -IC CZ CE2 C2 H21 1.4000 120.00 180.00 109.50 1.1100 -IC CE2 H21 *C2 H22 1.5000 109.50 120.00 109.50 1.1100 -IC CE2 H21 *C2 H23 1.5000 109.50 -120.00 109.50 1.1100 -IC CD2 CG C3 H31 1.4000 120.00 90.00 109.50 1.1100 -IC CG H31 *C3 H32 1.5000 109.50 120.00 109.50 1.1100 -IC CG H31 *C3 H33 1.5000 109.50 -120.00 109.50 1.1100 - -RESI PCRO 0.00 ! C7H8O p-cresol, kevo for gsk/ibm -GROUP -ATOM CG CG2R61 0.110 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 ! HD1 HE1 -ATOM HE1 HGR61 0.115 ! | | -ATOM CE2 CG2R61 -0.115 ! CD1--CE1 H11 -ATOM HE2 HGR61 0.115 ! / \ / -ATOM CZ CG2R61 0.000 ! H2--O2--CG CZ--C1--H12 -ATOM C1 CG331 -0.270 ! \ / \ -ATOM H11 HGA3 0.090 ! CD2--CE2 H13 -ATOM H12 HGA3 0.090 ! | | -ATOM H13 HGA3 0.090 ! HD2 HE2 -ATOM O2 OG311 -0.530 -ATOM H2 HGP1 0.420 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG O2 CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ C1 O2 H2 -BOND C1 H11 C1 H12 C1 H13 -IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 -IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CD2 *CG O2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CE2 *CZ C1 1.4000 120.00 180.00 120.00 1.5000 -IC CE1 CZ C1 H11 1.4000 120.00 90.00 109.50 1.1100 -IC CZ H11 *C1 H12 1.5000 109.50 120.00 109.50 1.1100 -IC CZ H11 *C1 H13 1.5000 109.50 -120.00 109.50 1.1100 -IC CD2 CG O2 H2 1.4000 120.00 0.00 109.50 0.9600 - -RESI PNPO 0.000 ! C6H5NO3 p-nitrophenol, kevo for gsk/ibm -GROUP -ATOM C1 CG2R61 -0.18 -ATOM H1 HGR61 0.16 -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 ! H5 H4 -ATOM C3 CG2R61 0.110 ! \ ___ / -ATOM O3 OG311 -0.53 ! O6A C5---C4 -ATOM H3 HGP1 0.42 ! \ + / \ -ATOM C4 CG2R61 -0.115 ! - N6--C6 C3--O3--H3 -ATOM H4 HGR61 0.115 ! / \\ // -ATOM C5 CG2R61 -0.18 ! O6B C1---C2 -ATOM H5 HGR61 0.16 ! / \ -ATOM C6 CG2R61 0.32 ! H1 H2 -ATOM N6 NG2O1 0.40 -ATOM O6A OG2N1 -0.34 -ATOM O6B OG2N1 -0.34 - -BOND C1 H1 C1 C2 C2 H2 C2 C3 C3 O3 -BOND O3 H3 C3 C4 C4 H4 C4 C5 C5 H5 C5 C6 -BOND C6 C1 C6 N6 N6 O6A N6 O6B -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 O3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C1 *C6 N6 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C6 N6 O6A 0.0000 0.00 180.00 0.00 0.0000 -IC O6A C6 *N6 O6B 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 O3 H3 0.0000 0.00 0.00 0.00 0.0000 - -RESI PCLT 0.00 ! C7H7Cl p-chlorotoluene, kevo for gsk/ibm -GROUP -ATOM CG CG2R61 0.03 -ATOM CL CLGR1 -0.13 -ATOM CD1 CG2R61 -0.10 ! HD1 HE1 -ATOM HD1 HGR62 0.15 ! | | -ATOM CD2 CG2R61 -0.10 ! CD1--CE1 H11 -ATOM HD2 HGR62 0.15 ! / \ / -ATOM CE1 CG2R61 -0.115 ! CL--CG CZ--CT--H12 -ATOM HE1 HGR61 0.115 ! \ / \ -ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13 -ATOM HE2 HGR61 0.115 ! | | -ATOM CZ CG2R61 0.000 ! HD2 HE2 -ATOM CT CG331 -0.270 -ATOM H11 HGA3 0.090 -ATOM H12 HGA3 0.090 -ATOM H13 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG CL CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ CT -BOND CT H11 CT H12 CT H13 -IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 -IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CD2 *CG CL 1.4000 120.00 180.00 120.00 1.7400 -IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000 -IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100 -IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100 -IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100 - -RESI 34MP 0.00 ! C7H9N 3,4-dimethylpyridine, kevo for gsk/ibm -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 0.000 -ATOM CG CG2R61 0.000 ! H32 H33 -ATOM CD2 CG2R61 -0.115 ! \ / -ATOM CE2 CG2R61 0.180 ! H31--CD3 HE1 -ATOM HE1 HGR62 0.120 ! \ | -ATOM HD2 HGR61 0.115 ! H21 CD1--CE1 -ATOM HE2 HGR62 0.120 ! \ / \ -ATOM C3 CG331 -0.270 ! H22--C2--CG NZ -ATOM H31 HGA3 0.090 ! / \ / -ATOM H32 HGA3 0.090 ! H23 CD2--CE2 -ATOM H33 HGA3 0.090 ! | | -ATOM C2 CG331 -0.270 ! HD2 HE2 -ATOM H21 HGA3 0.090 -ATOM H22 HGA3 0.090 -ATOM H23 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG C2 CD1 C3 CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 - -IC CG CD1 CE1 NZ 0.0000 0.00 0.00 0.00 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.00 0.00 0.00 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 -IC CD1 CD2 *CG C2 0.0000 0.00 180.00 0.00 0.0000 -IC CE1 CG *CD1 C3 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 -IC CD2 CG C2 H21 0.0000 0.00 0.00 0.00 0.0000 -IC CG H21 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC CG H21 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -IC CG CD1 C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC CD1 H31 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC CD1 H31 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 - -RESI 4MEP 0.00 ! C6H7N 4-methylpyridine, kevo for gsk/ibm -GROUP -ATOM NZ NG2R60 -0.600 -ATOM CE1 CG2R61 0.180 -ATOM CD1 CG2R61 -0.115 -ATOM CG CG2R61 0.000 ! HD1 HE1 -ATOM CD2 CG2R61 -0.115 ! | | -ATOM CE2 CG2R61 0.180 ! H21 CD1--CE1 -ATOM HE1 HGR62 0.120 ! \ / \ -ATOM HD1 HGR61 0.115 ! H22--C2--CG NZ -ATOM HD2 HGR61 0.115 ! / \ / -ATOM HE2 HGR62 0.120 ! H23 CD2--CE2 -ATOM C2 CG331 -0.270 ! | | -ATOM H21 HGA3 0.090 ! HD2 HE2 -ATOM H22 HGA3 0.090 -ATOM H23 HGA3 0.090 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 NZ CE1 NZ CE2 -BOND CG C2 CD1 HD1 CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND C2 H21 C2 H22 C2 H23 - -IC CG CD1 CE1 NZ 0.0000 0.00 0.00 0.00 0.0000 -IC CD1 CE1 NZ CE2 0.0000 0.00 0.00 0.00 0.0000 -IC CE1 NZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 -IC CD1 CD2 *CG C2 0.0000 0.00 180.00 0.00 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 -IC NZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 -IC NZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 -IC CD2 CG C2 H21 0.0000 0.00 90.00 0.00 0.0000 -IC CG H21 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC CG H21 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 - -RESI 23MN 0.00 ! C12H12 2,3-dimethylnaphtalene, kevo for gsk/ibm -GROUP -ATOM C1 CG2R61 -0.115 -ATOM H1 HGR61 0.115 -ATOM C2 CG2R61 0.000 -ATOM C3 CG2R61 0.000 -ATOM C4 CG2R61 -0.115 -ATOM H4 HGR61 0.115 -ATOM C5 CG2R61 0.000 -ATOM C6 CG2R61 -0.115 ! H4 H6 -ATOM H6 HGR61 0.115 ! | | -ATOM C7 CG2R61 -0.115 ! H312 H311 C4 C6 -ATOM H7 HGR61 0.115 ! \ | // \ / \\ -ATOM C8 CG2R61 -0.115 ! H313--C31---C3 C5 C7--H7 -ATOM H8 HGR61 0.115 ! | || | -ATOM C9 CG2R61 -0.115 ! H211--C21---C2 C10 C8--H8 -ATOM H9 HGR61 0.115 ! / | \\ / \ // -ATOM C10 CG2R61 0.000 ! H212 H213 C1 C9 -ATOM C21 CG331 -0.270 ! | | -ATOM H211 HGA3 0.090 ! H1 H9 -ATOM H212 HGA3 0.090 -ATOM H213 HGA3 0.090 -ATOM C31 CG331 -0.270 -ATOM H311 HGA3 0.090 -ATOM H312 HGA3 0.090 -ATOM H313 HGA3 0.090 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 C1 C10 -BOND C1 H1 C2 C21 C3 C31 C4 H4 -BOND C6 H6 C7 H7 C8 H8 C9 H9 -BOND C21 H211 C21 H212 C21 H213 -BOND C31 H311 C31 H312 C31 H313 -IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C2 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 C21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 C31 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C21 H211 0.0000 0.00 0.00 0.00 0.0000 -IC C2 H211 *C21 H212 0.0000 0.00 120.00 0.00 0.0000 -IC C2 H211 *C21 H213 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C3 C31 H311 0.0000 0.00 180.00 0.00 0.0000 -IC C3 H311 *C31 H312 0.0000 0.00 120.00 0.00 0.0000 -IC C3 H311 *C31 H313 0.0000 0.00 -120.00 0.00 0.0000 - -RESI 14MN 0.00 ! C12H12 1,4-dimethylnaphtalene, kevo for gsk/ibm -GROUP -ATOM C1 CG2R61 0.000 -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM C3 CG2R61 -0.115 -ATOM H3 HGR61 0.115 -ATOM C4 CG2R61 0.000 ! H412 H411 -ATOM C5 CG2R61 0.000 ! \ | -ATOM C6 CG2R61 -0.115 ! H413--C41 H6 -ATOM H6 HGR61 0.115 ! | | -ATOM C7 CG2R61 -0.115 ! C4 C6 -ATOM H7 HGR61 0.115 ! // \ / \\ -ATOM C8 CG2R61 -0.115 ! H3--C3 C5 C7--H7 -ATOM H8 HGR61 0.115 ! | || | -ATOM C9 CG2R61 -0.115 ! H2--C2 C10 C8--H8 -ATOM H9 HGR61 0.115 ! \\ / \ // -ATOM C10 CG2R61 0.000 ! C1 C9 -ATOM C11 CG331 -0.270 ! | | -ATOM H111 HGA3 0.090 ! H111--C11 H9 -ATOM H112 HGA3 0.090 ! / | -ATOM H113 HGA3 0.090 ! H112 H113 -ATOM C41 CG331 -0.270 -ATOM H411 HGA3 0.090 -ATOM H412 HGA3 0.090 -ATOM H413 HGA3 0.090 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 -BOND C5 C6 C6 C7 C7 C8 C8 C9 -BOND C9 C10 C5 C10 C1 C10 -BOND C1 C11 C2 H2 C3 H3 C4 C41 -BOND C6 H6 C7 H7 C8 H8 C9 H9 -BOND C11 H111 C11 H112 C11 H113 -BOND C41 H411 C41 H412 C41 H413 -IC C5 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C2 *C1 C11 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 C41 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C1 C11 H111 0.0000 0.00 180.00 0.00 0.0000 -IC C1 H111 *C11 H112 0.0000 0.00 120.00 0.00 0.0000 -IC C1 H111 *C11 H113 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C4 C41 H411 0.0000 0.00 0.00 0.00 0.0000 -IC C4 H411 *C41 H412 0.0000 0.00 120.00 0.00 0.0000 -IC C4 H411 *C41 H413 0.0000 0.00 -120.00 0.00 0.0000 -!End compounds for GSK/IBM collaboration, kevo, jun2008 - -!Drug-like molecules, S. Zhong, jun2008 - -RESI FORA -1.00 ! CHO2 formate, from acetate, sz & kevo -GROUP -ATOM C1 CG2O3 0.52 ! H -ATOM O2 OG2D2 -0.76 ! C -ATOM O3 OG2D2 -0.76 ! / \\ -ATOM H4 HGR52 0.00 ! -O O - -BOND C1 H4 -BOND C1 O2 C1 O3 -IMPR C1 O2 O3 H4 -IC O3 O2 *C1 H4 0.00 0.00 180.0 0.0 0.0 -IC H4 O3 *C1 O2 0.00 0.00 180.0 0.0 0.0 !redundant definition needed to enable seeding. - -RESI PMHA 0.00 ! C25H20ClN3O2 3-(N-(3-chloroPhenyl)carnoMoyl)propionyl -GROUP ! Anthracene-9-carbaldehyde Hydrazone, sz -ATOM C1 CG2R61 0.10 -ATOM C2 CG2R61 -0.14 ! H49 H47 -ATOM H3 HGR62 0.22 ! \ / -ATOM C4 CG2R61 0.10 ! H9 C48--C46 -ATOM CL5 CLGR1 -0.18 ! | // \\ -ATOM C6 CG2R61 -0.16 ! C8 H11 H51-C50 C44-H45 -ATOM H7 HGR62 0.19 ! / \\ / \ / -ATOM C8 CG2R61 -0.12 ! H7--C6 C10 O15 H20 H21 H25 H28 C30--C31 -ATOM H9 HGR61 0.12 ! || | || \ / | | // \\ -ATOM C10 CG2R61 -0.16 ! Cl5-C4 C1 C14 C19 N24 C27--C29 C32-H33 -ATOM H11 HGR61 0.19 ! \ // \ / \ / \ / \ // \ / -ATOM N12 NG2S1 -0.47 ! C2 N12 C16 C22 N26 C35==C34 -ATOM H13 HGP1 0.31 ! | | / \ || / \ -ATOM C14 CG2O1 0.51 ! H3 H13 H17 H18 O23 H37-C36 C42-H43 -ATOM O15 OG2D1 -0.51 ! \\ // -ATOM C16 CG321 -0.18 ! Group 2 C38--C40 -ATOM H17 HGA2 0.09 ! / \ -ATOM H18 HGA2 0.09 ! H39 H41 -ATOM C19 CG321 -0.18 -ATOM H20 HGA2 0.09 -ATOM H21 HGA2 0.09 -ATOM C22 CG2O1 0.58 ! Group 3 -ATOM O23 OG2D1 -0.49 -ATOM N24 NG2S1 -0.34 -ATOM H25 HGP1 0.31 -ATOM N26 NG2D1 -0.31 -ATOM C27 CG2DC1 -0.24 -ATOM H28 HGA4 0.24 -ATOM C29 CG2R61 0.25 -ATOM C30 CG2R61 0.00 ! Group 4 -ATOM C31 CG2R61 0.00 -ATOM C32 CG2R61 -0.115 -ATOM H33 HGR61 0.115 -ATOM C34 CG2R61 0.00 -ATOM C35 CG2R61 0.00 -ATOM C36 CG2R61 -0.115 -ATOM H37 HGR61 0.115 -ATOM C38 CG2R61 -0.115 -ATOM H39 HGR61 0.115 -ATOM C40 CG2R61 -0.115 -ATOM H41 HGR61 0.115 -ATOM C42 CG2R61 -0.115 -ATOM H43 HGR61 0.115 -ATOM C44 CG2R61 -0.115 -ATOM H45 HGR61 0.115 -ATOM C46 CG2R61 -0.115 -ATOM H47 HGR61 0.115 -ATOM C48 CG2R61 -0.115 -ATOM H49 HGR61 0.115 -ATOM C50 CG2R61 -0.115 -ATOM H51 HGR61 0.115 - -BOND C1 C2 C2 H3 C2 C4 C4 CL5 -BOND C4 C6 C6 H7 C6 C8 C8 H9 -BOND C8 C10 C10 H11 C10 C1 C1 N12 -BOND N12 H13 N12 C14 C14 O15 C14 C16 -BOND C16 H17 C16 H18 C16 C19 C19 H20 C19 H21 C19 C22 -BOND C22 O23 C22 N24 N24 H25 N24 N26 N26 C27 C27 H28 -BOND C27 C29 -BOND C29 C30 C30 C31 C31 C32 C32 H33 C32 C34 C34 C35 C35 C29 -BOND C30 C50 C50 H51 C50 C48 C48 H49 C48 C46 -BOND C31 C44 C44 H45 C44 C46 C46 H47 -BOND C34 C42 C42 H43 C42 C40 C40 H41 C40 C38 -BOND C35 C36 C36 H37 C36 C38 C38 H39 -IMPR C14 C16 N12 O15 -IMPR C22 C19 N24 O23 -IMPR C27 C29 N26 H28 -IC C1 C2 C4 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C4 C6 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C6 C8 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C8 C10 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C8 C10 C1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C1 C2 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C4 *C2 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C4 CL5 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C8 *C6 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C10 *C8 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C1 *C10 H11 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C2 *C1 N12 0.0000 0.00 180.00 0.00 0.0000 -IC C14 N12 C1 C10 0.0000 0.00 90.00 0.00 0.0000 -IC C14 C1 *N12 H13 0.0000 0.00 180.00 0.00 0.0000 -IC O15 C14 N12 H13 0.0000 0.00 180.00 0.00 0.0000 -IC O15 N12 *C14 C16 0.0000 0.00 180.00 0.00 0.0000 -IC C19 C16 C14 O15 0.0000 0.00 0.00 0.00 0.0000 -IC C19 C14 *C16 H17 0.0000 0.00 120.00 0.00 0.0000 -IC C19 C14 *C16 H18 0.0000 0.00 -120.00 0.00 0.0000 -IC C22 C19 C16 C14 0.0000 0.00 180.00 0.00 0.0000 -IC C16 C22 *C19 H20 0.0000 0.00 -120.00 0.00 0.0000 -IC C16 C22 *C19 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O23 C22 C19 C16 0.0000 0.00 0.00 0.00 0.0000 -IC N24 O23 *C22 C19 0.0000 0.00 180.00 0.00 0.0000 -IC N26 C22 *N24 H25 0.0000 0.00 180.00 0.00 0.0000 -IC N26 N24 C22 O23 0.0000 0.00 0.00 0.00 0.0000 -IC C27 N26 N24 C22 0.0000 0.00 180.00 0.00 0.0000 -IC C29 N26 *C27 H28 0.0000 0.00 180.00 0.00 0.0000 -IC C29 C27 N26 N24 0.0000 0.00 180.00 0.00 0.0000 -IC C30 C29 C27 N26 0.0000 0.00 90.00 0.00 0.0000 -IC C31 C30 C29 C27 0.0000 0.00 180.00 0.00 0.0000 -IC C32 C31 C30 C29 0.0000 0.00 0.00 0.00 0.0000 -IC C34 C32 C31 C30 0.0000 0.00 0.00 0.00 0.0000 -IC C31 C34 *C32 H33 0.0000 0.00 180.00 0.00 0.0000 -IC C35 C34 C32 C31 0.0000 0.00 0.00 0.00 0.0000 -IC C31 C29 *C30 C50 0.0000 0.00 180.00 0.00 0.0000 -IC C32 C30 *C31 C44 0.0000 0.00 180.00 0.00 0.0000 -IC C48 C50 C30 C31 0.0000 0.00 0.00 0.00 0.0000 -IC C46 C44 C31 C30 0.0000 0.00 0.00 0.00 0.0000 -IC C48 C30 *C50 H51 0.0000 0.00 180.00 0.00 0.0000 -IC C46 C50 *C48 H49 0.0000 0.00 180.00 0.00 0.0000 -IC C44 C48 *C46 H47 0.0000 0.00 180.00 0.00 0.0000 -IC C31 C46 *C44 H45 0.0000 0.00 180.00 0.00 0.0000 -IC C34 C29 *C35 C36 0.0000 0.00 180.00 0.00 0.0000 -IC C32 C35 *C34 C42 0.0000 0.00 180.00 0.00 0.0000 -IC C38 C36 C35 C34 0.0000 0.00 0.00 0.00 0.0000 -IC C40 C42 C34 C35 0.0000 0.00 0.00 0.00 0.0000 -IC C38 C35 *C36 H37 0.0000 0.00 180.00 0.00 0.0000 -IC C40 C36 *C38 H39 0.0000 0.00 180.00 0.00 0.0000 -IC C42 C38 *C40 H41 0.0000 0.00 180.00 0.00 0.0000 -IC C34 C40 *C42 H43 0.0000 0.00 180.00 0.00 0.0000 -!End drug-like molecules, S. Zhong, jun2008 - -!Hydrazine, E. Darian, jun2008 -RESI HDZN 0.00 ! N2H4 Hydrazine neutral, ed -GROUP -ATOM N1 NG3N1 -0.78 -ATOM H11 HGP1 0.39 ! H11 H21 -ATOM H12 HGP1 0.39 ! \ / -GROUP ! N1--N2 -ATOM N2 NG3N1 -0.78 ! / \ -ATOM H21 HGP1 0.39 ! H12 H22 -ATOM H22 HGP1 0.39 - -BOND N1 H11 N1 H12 N1 N2 N2 H21 N2 H22 -IC H11 N1 N2 H21 0.0000 0.0000 60.0000 0.0000 0.0000 -IC N2 H11 *N1 H12 0.0000 0.0000 130.0000 0.0000 0.0000 -IC H21 N1 *N2 H22 0.0000 0.0000 -120.0000 0.0000 0.0000 -!End hydrazine, E. Darian, jun2008 - -!halogenated ethanes, Nov08, adm -RESI CLET 0.00 ! C2H5Cl chloroethane, adm jr. -GROUP -ATOM C1 CG321 0.07 ! CL11 H12 H13 -ATOM CL11 CLGA1 -0.10 ! \ | / -ATOM H12 HGA2 0.14 ! C1 -ATOM H13 HGA2 0.14 ! | -ATOM C2 CG331 -0.52 ! C2 -ATOM H21 HGA3 0.09 ! / | \ -ATOM H22 HGA3 0.09 ! H21 H22 H23 -ATOM H23 HGA3 0.09 - -BOND C1 CL11 C1 H12 C1 H13 -BOND C1 C2 -BOND C2 H21 C2 H22 C2 H23 -IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 CL11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 CL11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI DCLE 0.00 ! C2H4Cl2 1,1-dichloroethane, adm jr. -GROUP -ATOM C1 CG311 0.12 ! CL11 CL12 H13 -ATOM CL11 CLGA1 -0.04 ! \ | / -ATOM CL12 CLGA1 -0.04 ! C1 -ATOM H13 HGA1 0.22 ! | -ATOM C2 CG331 -0.53 ! C2 -ATOM H21 HGA3 0.09 ! / | \ -ATOM H22 HGA3 0.09 ! H21 H22 H23 -ATOM H23 HGA3 0.09 - -BOND C1 CL11 C1 CL12 C1 H13 -BOND C1 C2 -BOND C2 H21 C2 H22 C2 H23 -IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 CL11 *C1 CL12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 CL11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI TCLE 0.00 ! C2H3Cl3 1,1,1-trichloroethane, adm jr. -GROUP -ATOM C1 CG301 -0.24 ! CL11 CL12 CL13 -ATOM CL11 CLGA3 0.14 ! \ | / -ATOM CL12 CLGA3 0.14 ! C1 -ATOM CL13 CLGA3 0.14 ! | -ATOM C2 CG331 -0.45 ! C2 -ATOM H21 HGA3 0.09 ! / | \ -ATOM H22 HGA3 0.09 ! H21 H22 H23 -ATOM H23 HGA3 0.09 - -BOND C1 CL11 C1 CL12 C1 CL13 -BOND C1 C2 -BOND C2 H21 C2 H22 C2 H23 -IC CL11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 CL11 *C1 CL12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 CL11 *C1 CL13 0.0000 0.00 -120.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - - -RESI BRET 0.00 ! C2H5Br bromoethane, adm jr. -GROUP -ATOM C1 CG321 0.07 ! BR11 H12 H13 -ATOM BR11 BRGA1 -0.10 ! \ | / -ATOM H12 HGA2 0.14 ! C1 -ATOM H13 HGA2 0.14 ! | -ATOM C2 CG331 -0.52 ! C2 -ATOM H21 HGA3 0.09 ! / | \ -ATOM H22 HGA3 0.09 ! H21 H22 H23 -ATOM H23 HGA3 0.09 - -BOND C1 BR11 C1 H12 C1 H13 -BOND C1 C2 -BOND C2 H21 C2 H22 C2 H23 -IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 BR11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 BR11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI DBRE 0.00 ! C2H4Br2 1,1-dibromoethane, adm jr. -GROUP -ATOM C1 CG311 0.10 ! BR11 BR12 H13 -ATOM BR11 BRGA2 -0.04 ! \ | / -ATOM BR12 BRGA2 -0.04 ! C1 -ATOM H13 HGA1 0.22 ! | -ATOM C2 CG331 -0.51 ! C2 -ATOM H21 HGA3 0.09 ! / | \ -ATOM H22 HGA3 0.09 ! H21 H22 H23 -ATOM H23 HGA3 0.09 - -BOND C1 BR11 C1 BR12 C1 H13 -BOND C1 C2 -BOND C2 H21 C2 H22 C2 H23 -IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 BR11 *C1 BR12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 BR11 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -RESI TBRE 0.00 ! C2H3Br3 1,1,1-tribromoethane, adm jr. -GROUP -ATOM C1 CG301 -0.12 ! BR11 BR12 BR13 -ATOM BR11 BRGA3 -0.01 ! \ | / -ATOM BR12 BRGA3 -0.01 ! C1 -ATOM BR13 BRGA3 -0.01 ! | -ATOM C2 CG331 -0.12 ! C2 -ATOM H21 HGA3 0.09 ! / | \ -ATOM H22 HGA3 0.09 ! H21 H22 H23 -ATOM H23 HGA3 0.09 - -BOND C1 BR11 C1 BR12 C1 BR13 -BOND C1 C2 -BOND C2 H21 C2 H22 C2 H23 -IC BR11 C1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 BR11 *C1 BR12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 BR11 *C1 BR13 0.0000 0.00 -120.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -PATC FIRS NONE LAST NONE - -!New compounds by "team CGenFF", Dec 09 -RESI CYIN 0.000 ! C9H6N2 5-cyanoindole, alr -GROUP -ATOM N1 NG2R51 -0.45 ! H6 -ATOM H1 HGP1 0.37 ! | -ATOM C2 CG2RC0 0.23 ! H8 C6 -ATOM C3 CG2R61 -0.29 ! \ / \\ __ -ATOM H3 HGR61 0.17 ! C8-----C7 C5--C10==N10 -ATOM C4 CG2R61 -0.13 ! || || | -ATOM H4 HGR61 0.16 ! C9 C2 C4 -ATOM C5 CG2R61 -0.08 ! / \ / \ // \ -ATOM C6 CG2R61 -0.28 ! H9 N1 C3 H4 -ATOM H6 HGR61 0.20 ! | | -ATOM C7 CG2RC0 0.26 ! H1 H3 -ATOM C8 CG2R51 -0.40 -ATOM H8 HGR51 0.18 -ATOM C9 CG2R51 -0.02 -ATOM H9 HGR52 0.16 -ATOM C10 CG1N1 0.39 -ATOM N10 NG1T1 -0.47 - -BOND N1 C2 C2 C3 -DOUBLE C3 C4 -BOND C4 C5 -DOUBLE C5 C6 -BOND C6 C7 C7 C8 -DOUBLE C7 C2 C8 C9 -BOND C9 N1 -BOND N1 H1 C3 H3 C4 H4 -BOND C5 C10 -TRIPLE C10 N10 -BOND C6 H6 C8 H8 C9 H9 -IC C8 C9 N1 C2 1.3650 110.50 0.00 112.00 1.3700 -IC C9 C8 C7 C2 1.3650 106.40 0.00 108.00 1.3850 -IC C7 C8 C9 N1 1.4300 106.40 0.00 110.50 1.3700 -IC C2 C8 *C7 C6 1.3850 108.00 180.00 133.50 1.3600 -IC C2 C7 C6 C5 1.3850 110.00 0.00 113.20 1.3750 -IC C7 C6 C5 C4 1.3600 113.20 0.00 120.00 1.3750 -IC C6 C5 C4 C3 1.3750 120.00 0.00 120.00 1.3750 -IC C5 C7 *C6 H6 1.3750 113.20 180.00 122.00 1.0800 -IC C4 C6 *C5 C10 1.3750 120.00 180.00 120.00 1.3750 -IC C4 C5 C10 N10 1.3750 120.00 0.00 120.00 1.2800 -IC C3 C5 *C4 H4 1.3750 120.00 180.00 120.00 1.0800 -IC C2 C4 *C3 H3 1.3600 113.20 180.00 120.00 1.0800 -IC C9 C2 *N1 H1 1.3700 112.00 180.00 126.00 0.9760 -IC C8 N1 *C9 H9 1.3650 110.50 180.00 125.00 1.0800 -IC C9 C7 *C8 H8 1.3650 106.40 180.00 126.40 1.0800 - -RESI PHHZ 0.00 ! C6H8N2 Phenylhydrazine (neutral), ed -GROUP -ATOM CG CG2R61 -0.115 ! HG -ATOM HG HGR61 0.115 ! CG -GROUP ! // \ -ATOM CD1 CG2R61 -0.115 ! HD1--CD1 CD2--HD2 -ATOM HD1 HGR61 0.115 ! | || -GROUP ! | || -ATOM CD2 CG2R61 -0.115 ! HE1--CE1 CE2--HE2 -ATOM HD2 HGR61 0.115 ! \\ / -GROUP ! C6 -ATOM CE1 CG2R61 -0.115 ! | -ATOM HE1 HGR61 0.115 ! N7--H71 -GROUP ! / -ATOM CE2 CG2R61 -0.115 ! N8 -ATOM HE2 HGR61 0.115 ! / \ -GROUP ! H81 H82 -ATOM C6 CG2R61 0.24 -ATOM N7 NG3N1 -0.74 -ATOM H71 HGP1 0.48 -ATOM N8 NG3N1 -0.74 -ATOM H81 HGP1 0.38 -ATOM H82 HGP1 0.38 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 C6 CE1 C6 CE2 -BOND CG HG CD1 HD1 CD2 HD2 -BOND CE1 HE1 CE2 HE2 -BOND C6 N7 N7 H71 N7 N8 N8 H81 N8 H82 -IC CG CD1 CE1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CD1 CG CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CG CD2 CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CE1 *C6 N7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 C6 N7 N8 0.0000 0.0000 30.0000 0.0000 0.0000 -IC N8 C6 *N7 H71 0.0000 0.0000 130.0000 0.0000 0.0000 -IC C6 N7 N8 H81 0.0000 0.0000 -150.0000 0.0000 0.0000 -IC H81 N7 *N8 H82 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI THF2 0.00 ! C5H10O2 THF-2'OME, delete H22'->OM neutral, ed -GROUP -ATOM O4' OG3C51 -0.40 ! Change C2' and H21' type -ATOM C4' CG3C52 0.02 -ATOM C3' CG3C52 -0.18 ! H41' O4' H11' -ATOM C1' CG3C52 0.02 ! \ / \ / -ATOM H11' HGA2 0.09 ! H42'--C4' C1'--H12' -ATOM H12' HGA2 0.09 ! | | -ATOM H31' HGA2 0.09 ! H31'--C3'--C2'--H21' -ATOM H32' HGA2 0.09 ! / | -ATOM H41' HGA2 0.09 ! H32' OM (changed OM to O2') -ATOM H42' HGA2 0.09 ! | -GROUP ! CM -ATOM C2' CG3C51 0.08 ! / | \ -ATOM H21' HGA1 0.09 ! HM1 HM2 HM3 -ATOM O2' OG301 -0.34 -ATOM CM CG331 -0.10 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 - -BOND C1' O4' C1' C2' C2' C3' C3' C4' C4' O4' -BOND C1' H11' C1' H12' C3' H31' C3' H32' -BOND C4' H41' C4' H42' -BOND C2' H21' O2' C2' O2' CM -BOND CM HM1 CM HM2 CM HM3 -IC C1' O4' C4' C3' 0.0000 0.00 36.00 0.00 0.0000 -IC C3' O4' *C4' H41' 0.0000 0.00 120.00 0.00 0.0000 -IC C3' O4' *C4' H42' 0.0000 0.00 -120.00 0.00 0.0000 -IC C4' O4' C1' C2' 0.0000 0.00 -19.00 0.00 0.0000 -IC C2' O4' *C1' H11' 0.0000 0.00 120.00 0.00 0.0000 -IC C2' O4' *C1' H12' 0.0000 0.00 -120.00 0.00 0.0000 -IC C3' C1' *C2' H21' 0.0000 0.00 -120.00 0.00 0.0000 -IC C3' C1' *C2' O2' 0.0000 0.00 120.00 0.00 0.0000 -IC C2' C4' *C3' H31' 0.0000 0.00 120.00 0.00 0.0000 -IC C2' C4' *C3' H32' 0.0000 0.00 -120.00 0.00 0.0000 -IC O2' C2' C1' O4' 0.0000 0.00 105.00 0.00 0.0000 -IC C1' C2' O2' CM 0.0000 0.00 -165.00 0.00 0.0000 -IC C2' O2' CM HM1 0.0000 0.00 55.00 0.00 0.0000 -IC C1' O2' *C2' H21' 0.0000 0.00 -120.00 0.00 0.0000 -IC HM1 O2' *CM HM2 0.0000 0.00 118.00 0.00 0.0000 -IC HM3 O2' *CM HM2 0.0000 0.00 -120.00 0.00 0.0000 - -RESI AMCP 1.00 ! C4H10N Aminomethyl Cyclopropane, jhs -ATOM C1 CG3C31 -0.09 ! C6 -ATOM H2 HGA1 0.09 ! / \ -ATOM C3 CG3C31 -0.18 ! C3__C1 -ATOM H4 HGA2 0.09 ! \ -ATOM H5 HGA2 0.09 ! C9 -ATOM C6 CG3C31 -0.18 ! \ -ATOM H7 HGA2 0.09 ! N12+ -ATOM H8 HGA2 0.09 -ATOM C9 CG324 0.21 -ATOM H10 HGA2 0.05 -ATOM H11 HGA2 0.05 -ATOM N12 NG3P3 -0.30 ! from ethylammonium -ATOM H13 HGP2 0.33 -ATOM H14 HGP2 0.33 -ATOM H15 HGP2 0.33 - -BOND C1 C3 C1 C6 C1 C9 C1 H2 -BOND C3 C6 C3 H4 C3 H5 -BOND C6 H7 C6 H8 -BOND C9 N12 C9 H10 C9 H11 -BOND N12 H13 N12 H14 N12 H15 -IC C3 C9 *C1 C6 0.0000 0.00 -60.00 0.00 0.0000 -IC C3 C9 *C1 H2 0.0000 0.00 150.00 0.00 0.0000 -IC C6 C1 *C3 H4 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C1 *C3 H5 0.0000 0.00 100.00 0.00 0.0000 -IC C3 C1 *C6 H7 0.0000 0.00 100.00 0.00 0.0000 -IC C3 C1 *C6 H8 0.0000 0.00 -100.00 0.00 0.0000 -IC C3 C1 C9 N12 0.0000 0.00 150.00 0.00 0.0000 -IC N12 C1 *C9 H10 0.0000 0.00 120.00 0.00 0.0000 -IC N12 C1 *C9 H11 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C9 N12 H13 0.0000 0.00 -60.00 0.00 0.0000 -IC H13 C9 *N12 H14 0.0000 0.00 -120.00 0.00 0.0000 -IC H13 C9 *N12 H15 0.0000 0.00 120.00 0.00 0.0000 -PATCH FIRST NONE LAST NONE - -RESI BTON 0.00 ! C4H8O Butanone, yapol -GROUP -ATOM O1 OG2D3 -0.48 -ATOM C1 CG2O5 0.40 -ATOM C2 CG331 -0.23 ! O1 H41 H42 -ATOM C3 CG321 -0.14 ! || | / -ATOM H21 HGA3 0.09 ! C1 C4--H43 -ATOM H22 HGA3 0.09 ! / \ / -ATOM H23 HGA3 0.09 ! H21--C2 C3--H31 -ATOM H31 HGA2 0.09 ! / | \ -ATOM H32 HGA2 0.09 ! H22 H23 H32 -GROUP -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 C2 C1 C3 C3 C4 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 -BOND C4 H41 C4 H42 C4 H43 -DOUBLE O1 C1 -IMPR C1 C3 C2 O1 -ACCE O1 -IC C2 C1 C3 H31 1.5366 116.31 56.91 107.51 1.1328 -IC O1 C1 C3 H31 1.2237 122.02 -123.36 107.51 1.1328 -IC O1 C1 C3 H32 1.2237 122.02 124.49 107.48 1.1325 -IC C3 C1 C2 H21 1.5233 110.58 -153.74 111.52 1.1204 -IC O1 C1 C2 H21 1.2237 126.42 23.85 111.52 1.1204 -IC O1 C1 C2 H22 1.2237 126.42 148.26 114.11 1.1296 -IC O1 C1 C2 H23 1.2237 126.42 -90.21 101.67 1.1375 -IC O1 C1 C3 C4 1.2237 122.02 0.50 114.19 1.5261 -IC C2 C1 C3 C4 1.5366 116.31 -179.21 114.19 1.5261 -IC C1 C3 C4 H41 1.5233 114.19 -60.64 111.01 1.0980 -IC C1 C3 C4 H42 1.5233 114.19 178.91 110.72 1.0989 -IC C1 C3 C4 H43 1.5233 114.19 58.43 111.02 1.0980 - -RESI CHON 0.00 ! C6H10O cyclohexanone, yapol -GROUP -ATOM O1 OG2D3 -0.48 -ATOM C1 CG2O5 0.40 -ATOM C6 CG321 -0.14 ! O1 -ATOM C2 CG321 -0.14 ! || -ATOM H6A HGA2 0.09 ! H6A C1 H2A -ATOM H6B HGA2 0.09 ! \ / \ / -ATOM H2A HGA2 0.09 ! H6B--C6 C2--H2B -ATOM H2B HGA2 0.09 ! | | - ! H5A--C5 C3--H3A -GROUP ! / \ / \ -ATOM C3 CG321 -0.18 ! H5B C4 H3B -ATOM H3A HGA2 0.09 ! / \ -ATOM H3B HGA2 0.09 ! H4A H4B -GROUP -ATOM C4 CG321 -0.18 -ATOM H4A HGA2 0.09 -ATOM H4B HGA2 0.09 -GROUP -ATOM C5 CG321 -0.18 -ATOM H5A HGA2 0.09 -ATOM H5B HGA2 0.09 - -BOND C1 C2 -BOND C2 H2A C2 H2B C2 C3 -BOND C3 H3A C3 H3B C3 C4 -BOND C4 H4A C4 H4B C4 C5 -BOND C5 H5A C5 H5B C5 C6 -BOND C6 H6A C6 H6B C6 C1 -DOUBLE O1 C1 -IMPR C1 C2 C6 O1 -ACCE O1 -IC C1 C2 C3 C4 0.0000 0.00 -60.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 60.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 -IC C6 C2 *C1 O1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2A 0.0000 0.00 -120.00 0.00 0.0000 -IC H2A C1 *C2 H2B 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 C2 *C3 H3A 0.0000 0.00 -120.00 0.00 0.0000 -IC H3A C2 *C3 H3B 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C3 *C4 H4A 0.0000 0.00 -120.00 0.00 0.0000 -IC H4A C3 *C4 H4B 0.0000 0.00 -120.00 0.00 0.0000 -IC C6 C4 *C5 H5A 0.0000 0.00 -120.00 0.00 0.0000 -IC H5A C4 *C5 H5B 0.0000 0.00 -120.00 0.00 0.0000 -IC C5 C1 *C6 H6A 0.0000 0.00 120.00 0.00 0.0000 -IC C5 C1 *C6 H6B 0.0000 0.00 -120.00 0.00 0.0000 -patc firs none last none - -RESI DMTT 0.000 ! C3H6S3 dimethyl trithiocarbonate, kevo -GROUP -ATOM C1 CG331 -0.09 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM S1 SG311 -0.17 ! H11 S H21 -ATOM C CG2O6 0.22 ! | || | -ATOM S SG2D1 -0.24 ! H12--C1---S1---C---S2---C2--H22 -ATOM S2 SG311 -0.17 ! | | -ATOM C2 CG331 -0.09 ! H13 H23 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 - -BOND C1 S1 S1 C C S2 S2 C2 C S -BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 -IMPR C S1 S2 S -IC S1 C S2 C2 0.0000 0.00 185.00 0.00 0.0000 -IC S2 C S1 C1 0.0000 0.00 180.00 0.00 0.0000 -IC S1 S2 *C S 0.0000 0.00 185.00 0.00 0.0000 -IC C S1 C1 H11 0.0000 0.00 185.00 0.00 0.0000 -IC C S1 C1 H12 0.0000 0.00 65.00 0.00 0.0000 -IC C S1 C1 H13 0.0000 0.00 305.00 0.00 0.0000 -IC C S2 C2 H21 0.0000 0.00 185.00 0.00 0.0000 ! introduce -IC C S2 C2 H22 0.0000 0.00 65.00 0.00 0.0000 ! 5deg asymmetry -IC C S2 C2 H23 0.0000 0.00 305.00 0.00 0.0000 ! everywhere. - -PRES 3POMP -0.030 ! C8H8O 3-phenoxymethylpyrrolidine (aka alpha-(3-pyrrolidine)anisole), kevo -DELETE ATOM H31 -GROUP -ATOM C3 CG3C51 -0.12 -ATOM H32 HGA1 0.09 -GROUP -ATOM C31 CG321 -0.01 -ATOM H311 HGA2 0.09 -ATOM H312 HGA2 0.09 -ATOM O32 OG301 -0.39 -ATOM C1B CG2R61 -0.115 ! H5B H4B -ATOM H1B HGR61 0.115 ! \ ___ / -ATOM C2B CG2R61 -0.115 ! C5B---C4B H312 H32 H42 -ATOM H2B HGR61 0.115 ! / \ \ \ / -ATOM C3B CG2R61 0.22 ! H6B--C6B C3B---O32---C31----C3----C4--H41 -ATOM C4B CG2R61 -0.115 ! \\ // / | | -ATOM H4B HGR61 0.115 ! C1B---C2B H311 H21--C2 C5--H51 -ATOM C5B CG2R61 -0.115 ! / \ / \ / \ -ATOM H5B HGR61 0.115 ! H1B H2B H22 N1 H52 -ATOM C6B CG2R61 -0.115 ! | -ATOM H6B HGR61 0.115 ! H1 - -BOND C3 C31 C31 O32 C31 H311 C31 H312 O32 C3B -BOND C1B H1B C1B C2B C2B H2B C2B C3B -BOND C3B C4B C4B H4B C4B C5B C5B H5B C5B C6B -BOND C6B H6B C6B C1B -IC C4 C2 *C3 C31 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C3 C31 O32 0.0000 0.00 60.00 0.00 0.0000 ! folded (-120) is best for PES. 60="Axial" -IC C3 O32 *C31 H311 0.0000 0.00 120.00 0.00 0.0000 -IC C3 O32 *C31 H312 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C31 O32 C3B 0.0000 0.00 180.00 0.00 0.0000 ! folded (0) is best for PES. 180="Pointing away from ring" -IC C31 O32 C3B C2B 0.0000 0.00 0.00 0.00 0.0000 ! folded (90) is best for PES. 0="in-plane" like MEOB (unlike EBEN) -IC O32 C2B *C3B C4B 0.0000 0.00 180.00 0.00 0.0000 -IC C4B C3B C2B C1B 0.0000 0.00 0.00 0.00 0.0000 -IC C2B C3B C4B C5B 0.0000 0.00 0.00 0.00 0.0000 -IC C3B C4B C5B C6B 0.0000 0.00 0.00 0.00 0.0000 -IC C2B C6B *C1B H1B 0.0000 0.00 180.00 0.00 0.0000 -IC C3B C1B *C2B H2B 0.0000 0.00 180.00 0.00 0.0000 -IC C5B C3B *C4B H4B 0.0000 0.00 180.00 0.00 0.0000 -IC C6B C4B *C5B H5B 0.0000 0.00 180.00 0.00 0.0000 -IC C1B C5B *C6B H6B 0.0000 0.00 180.00 0.00 0.0000 - -RESI DMCB 0.00 ! C3H7NO2 dimethyl carbamate, kevo & xxwy -GROUP -ATOM C1 CG331 -0.04 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM N2 NG2S1 -0.38 -ATOM H2 HGP1 0.32 ! H11 O31 H41 -ATOM C3 CG2O6 0.20 ! | || | -ATOM O31 OG2D1 -0.39 ! H12--C1---N2---C3---O32---C4--H42 -ATOM O32 OG302 -0.32 ! | | | -ATOM C4 CG331 0.07 ! H13 H2 H43 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 C1 N2 -BOND N2 H2 N2 C3 -BOND C3 O31 C3 O32 O32 C4 -BOND C4 H41 C4 H42 C4 H43 -IMPR C3 N2 O31 O32 -IC C1 N2 C3 O32 0.0000 0.00 -170.00 0.00 0.0000 -IC C3 N2 C1 H11 0.0000 0.00 -150.00 0.00 0.0000 -IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C3 *N2 H2 0.0000 0.00 158.00 0.00 0.0000 -IC O32 N2 *C3 O31 0.0000 0.00 -180.00 0.00 0.0000 -IC N2 C3 O32 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C3 O32 C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC H41 O32 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 O32 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 - -RESI DECB 0.00 ! C5H11NO2 diethyl carbamate, kevo & xxwy -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM C2 CG321 0.05 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM N3 NG2S1 -0.38 -ATOM H3 HGP1 0.32 ! H11 H21 O41 H51 H61 -ATOM C4 CG2O6 0.20 ! | | || | | -ATOM O41 OG2D1 -0.39 ! H12--C1---C2---N3---C4---O42---C5---C6--H62 -ATOM O42 OG302 -0.32 ! | | | | | -ATOM C5 CG321 0.16 ! H13 H22 H3 H52 H63 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -ATOM C6 CG331 -0.27 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 H13 C1 C2 -BOND C2 H21 C2 H22 C2 N3 N3 H3 N3 C4 -BOND C4 O41 C4 O42 O42 C5 -BOND C5 H51 C5 H52 C5 C6 -BOND C6 H61 C6 H62 C6 H63 -IMPR C4 N3 O41 O42 -IC C1 C2 N3 C4 0.0000 0.00 80.00 0.00 0.0000 -IC N3 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 N3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC H21 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C4 *N3 H3 0.0000 0.00 155.00 0.00 0.0000 -IC C2 N3 C4 O41 0.0000 0.00 0.00 0.00 0.0000 -IC O41 N3 *C4 O42 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C4 O42 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C4 O42 C5 C6 0.0000 0.00 -90.00 0.00 0.0000 -IC C6 O42 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C6 O42 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 -IC O42 C5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 -IC H61 C5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 -IC H61 C5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 - -RESI FORH 0.00 ! CH2O2 formic acid, xxwy -GROUP -ATOM C CG2O2 0.38 ! O2 -ATOM H HGR52 0.11 ! // -ATOM O2 OG2D1 -0.40 ! H--C -ATOM O1 OG311 -0.49 ! \ -ATOM HO1 HGP1 0.40 ! O1-HO1 - -BOND C O1 C H O1 HO1 -DOUBLE C O2 -IMPR C O2 O1 H -DONO BLNK HO1 ! O1 -ACCE O1 -ACCE O2 -IC O2 C O1 HO1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC O1 O2 *C H 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI DMA 0.00 ! C4H9NO Dimethylacetamide, xxwy -GROUP -ATOM C CG2O1 0.43 ! H33 -ATOM O OG2D1 -0.52 ! | -ATOM N NG2S0 -0.35 ! O C3--H32 -ATOM C1 CG331 -0.19 ! \\ / \ -ATOM H11 HGA3 0.09 ! C---N H31 -ATOM H12 HGA3 0.09 ! / \ -ATOM H13 HGA3 0.09 ! H11--C1 C2--H23 -ATOM C2 CG331 -0.09 ! / | / | -ATOM H21 HGA3 0.09 ! H12 H13 H21 H22 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 -ATOM C3 CG331 -0.09 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND H11 C1 H12 C1 H13 C1 -BOND H21 C2 H22 C2 H23 C2 -BOND H31 C3 H32 C3 H33 C3 -BOND C C1 C N N C2 N C3 -DOUBLE C O -IMPR C C1 N O -IC O C N C2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O N *C C1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C C2 *N C3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N C C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C N C2 H21 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C N C3 H31 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI DMF 0.00 ! C3H7NO Dimethylformamide, xxwy -GROUP -ATOM HA HGR52 0.08 -ATOM C CG2O1 0.43 ! HC3 -ATOM O OG2D1 -0.54 ! | -ATOM N NG2S0 -0.33 ! O CC--HC2 -ATOM CC CG331 -0.09 ! \\ / \ -ATOM HC1 HGA3 0.09 ! C--N HC1 -ATOM HC2 HGA3 0.09 ! / \ -ATOM HC3 HGA3 0.09 ! HA CT--HT3 -ATOM CT CG331 -0.09 ! / | -ATOM HT1 HGA3 0.09 ! HT1 HT2 -ATOM HT2 HGA3 0.09 -ATOM HT3 HGA3 0.09 - -BOND HT1 CT HT2 CT HT3 CT -BOND C HA C N N CC N CT -BOND HC1 CC HC2 CC HC3 CC -DOUBLE C O -IMPR C N O HA -IC O C N CT 0.0000 0.0000 180.0000 0.0000 0.0000 -IC O N *C HA 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C CT *N CC 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C N CC HC1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N HC1 *CC HC2 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N HC1 *CC HC3 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C N CT HT1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N HT1 *CT HT2 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N HT1 *CT HT3 0.0000 0.0000 -120.0000 0.0000 0.0000 -!IC O C N CT 1.2287 125.40 -180.0000 120.95 1.4495 -!IC O N *C HA 1.2287 125.40 180.0000 112.84 1.1003 -!IC C CT *N CC 1.3646 120.95 -179.0000 117.80 1.4514 -!IC C N CC HC1 1.3646 121.26 0.0000 110.77 1.1140 -!IC N HC1 *CC HC2 1.4514 110.77 118.6600 110.23 1.1108 -!IC N HC1 *CC HC3 1.4514 110.77 -118.6600 110.23 1.1108 -!IC C N CT HT1 1.3646 120.95 0.0000 110.56 1.1133 -!IC N HT1 *CT HT2 1.4495 110.56 118.5900 110.54 1.1115 -!IC N HT1 *CT HT3 1.4495 110.56 -118.5900 110.54 1.1115 - -RESI HEXD 0.00 ! C6H14O2 1,6-hexanediol, xxwy -GROUP -ATOM H11 HGA2 0.09 ! O1-HO1 -ATOM H12 HGA2 0.09 ! | -ATOM HO1 HGP1 0.42 ! H11-C1-H12 -ATOM C1 CG321 0.05 ! | -ATOM O1 OG311 -0.65 ! | -GROUP ! | -ATOM H21 HGA2 0.09 ! H21-C2-H22 -ATOM H22 HGA2 0.09 ! | -ATOM C2 CG321 -0.18 ! | -GROUP ! | -ATOM H31 HGA2 0.09 ! H31-C3-H32 -ATOM H32 HGA2 0.09 ! | -ATOM C3 CG321 -0.18 ! | -GROUP ! | -ATOM H41 HGA2 0.09 ! H41-C4-H42 -ATOM H42 HGA2 0.09 ! | -ATOM C4 CG321 -0.18 ! | -GROUP ! | -ATOM H51 HGA2 0.09 ! H51-C5-H152 -ATOM H52 HGA2 0.09 ! | -ATOM C5 CG321 -0.18 ! | -GROUP ! | -ATOM H61 HGA2 0.09 ! H61-C6-H62 -ATOM H62 HGA2 0.09 ! | -ATOM HO6 HGP1 0.42 ! O6-HO6 -ATOM C6 CG321 0.05 -ATOM O6 OG311 -0.65 - -BOND H11 C1 H12 C1 O1 C1 C1 C2 -BOND H21 C2 H22 C2 C2 C3 O1 HO1 -BOND H31 C3 H32 C3 C3 C4 -BOND H41 C4 H42 C4 C4 C5 -BOND H51 C5 H52 C5 C5 C6 -BOND H61 C6 H62 C6 C6 O6 O6 HO6 -IC C1 C2 C3 C4 0.00 0.00 180.0 0.00 0.00 -IC C2 C3 C4 C5 0.00 0.00 180.0 0.00 0.00 -IC C3 C4 C5 C6 0.00 0.00 180.0 0.00 0.00 -IC C3 C2 C1 O1 0.00 0.00 180.0 0.00 0.00 -IC C2 C1 O1 HO1 0.00 0.00 180.0 0.00 0.00 -IC O1 C2 *C1 H11 0.00 0.00 120.0 0.00 0.00 -IC O1 C2 *C1 H12 0.00 0.00 240.0 0.00 0.00 -IC C1 C3 *C2 H21 0.00 0.00 120.0 0.00 0.00 -IC C1 C3 *C2 H22 0.00 0.00 240.0 0.00 0.00 -IC C2 C4 *C3 H31 0.00 0.00 120.0 0.00 0.00 -IC C2 C4 *C3 H32 0.00 0.00 240.0 0.00 0.00 -IC C3 C5 *C4 H41 0.00 0.00 120.0 0.00 0.00 -IC C3 C5 *C4 H42 0.00 0.00 240.0 0.00 0.00 -IC C4 C6 *C5 H51 0.00 0.00 120.0 0.00 0.00 -IC C4 C6 *C5 H52 0.00 0.00 240.0 0.00 0.00 -IC C4 C5 C6 O6 0.00 0.00 180.0 0.00 0.00 -IC C5 C6 O6 HO6 0.00 0.00 180.0 0.00 0.00 -IC O6 C5 *C6 H61 0.00 0.00 120.0 0.00 0.00 -IC O6 C5 *C6 H62 0.00 0.00 240.0 0.00 0.00 - -RESI TBOH 0.00 ! C4H10O t-butanol, xxwy -GROUP -ATOM C CG301 0.23 ! H12 H13 H33 H32 -ATOM O OG311 -0.65 ! \ / \ / -ATOM HO HGP1 0.42 ! H11--C1 C3--H31 -GROUP ! \ / -ATOM C1 CG331 -0.27 ! C -ATOM H11 HGA3 0.09 ! / \ -ATOM H12 HGA3 0.09 ! O C2--H23 -ATOM H13 HGA3 0.09 ! | | \ -GROUP ! HO H21 H22 -ATOM C2 CG331 -0.27 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 -GROUP -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND C1 C C2 C C3 C C O O HO -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -DONO HO O -ACCE O -IC C1 C C2 H21 0.0000 0.000 180.0000 0.000 0.0000 -IC C H21 *C2 H22 0.0000 0.000 120.0000 0.000 0.0000 -IC C H21 *C2 H23 0.0000 0.000 -120.0000 0.000 0.0000 -IC C2 C C1 H11 0.0000 0.000 180.0000 0.000 0.0000 -IC C H11 *C1 H12 0.0000 0.000 120.0000 0.000 0.0000 -IC C H11 *C1 H13 0.0000 0.000 -120.0000 0.000 0.0000 -IC C1 C C3 H31 0.0000 0.000 180.0000 0.000 0.0000 -IC C H31 *C3 H32 0.0000 0.000 120.0000 0.000 0.0000 -IC C H31 *C3 H33 0.0000 0.000 -120.0000 0.000 0.0000 -IC C1 C2 *C O 0.0000 0.000 120.0000 0.000 0.0000 -IC C1 C2 *C C3 0.0000 0.000 -120.0000 0.000 0.0000 -IC C3 C O HO 0.0000 0.000 180.0000 0.000 0.0000 - -RESI TMAOP 1.00 ! C3H10NO protonated trimethylammoniumoxide (TMAO) -GROUP ! (aka Hydroxy(trimethyl)Ammonium), xxwy -ATOM N NG3P0 -0.53 -ATOM C1 CG334 -0.35 ! H31 H32 -ATOM C2 CG334 -0.35 ! \ / -ATOM C3 CG334 -0.35 ! H11 C3-H33 -ATOM H11 HGP5 0.25 ! \ | -ATOM H12 HGP5 0.25 ! H12-C1---N---O-HO -ATOM H13 HGP5 0.25 ! / | -ATOM H21 HGP5 0.25 ! H1 C2-H23 -ATOM H22 HGP5 0.25 ! / \ -ATOM H23 HGP5 0.25 ! H21 H22 -ATOM H31 HGP5 0.25 -ATOM H32 HGP5 0.25 -ATOM H33 HGP5 0.25 -ATOM O OG311 -0.17 -ATOM HO HGP1 0.50 - -BOND N C1 N C2 N C3 N O O HO -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -IC C2 N C1 H11 0.00 0.00 180.0 0.0 0.0 -IC N H11 *C1 H12 0.00 0.00 120.0 0.0 0.0 -IC N H11 *C1 H13 0.00 0.00 -120.0 0.0 0.0 -IC C1 N C2 H21 0.00 0.00 180.0 0.0 0.0 -IC N H21 *C2 H22 0.00 0.00 120.0 0.0 0.0 -IC N H21 *C2 H23 0.00 0.00 -120.0 0.0 0.0 -IC C1 N C3 H31 0.00 0.00 180.0 0.0 0.0 -IC N H31 *C3 H32 0.00 0.00 120.0 0.0 0.0 -IC N H31 *C3 H33 0.00 0.00 -120.0 0.0 0.0 -IC C1 C2 *N C3 0.00 0.00 120.0 0.0 0.0 -IC C1 C2 *N O 0.00 0.00 -120.0 0.0 0.0 -IC C3 N O HO 0.00 0.00 180.0 0.0 0.0 - -RESI MRDN 0.000 ! C4H3NOS2 methylidene rhodanine, kevo & xxwy -GROUP -ATOM S1 SG311 -0.14 ! H3 S2 -ATOM C2 CG2R53 0.26 ! \ // -ATOM S2 SG2D1 -0.27 ! N3----C2 -ATOM N3 NG2R53 -0.25 ! | | -ATOM H3 HGP1 0.32 ! C4 S1 -ATOM C4 CG2R53 0.29 ! // \ / -ATOM O4 OG2D1 -0.39 ! O4 C5 -ATOM C5 CG252O 0.10 ! || -ATOM C6 CG2DC3 -0.49 ! C6 -ATOM H61 HGA5 0.24 ! / \ -ATOM H62 HGA5 0.33 ! H61 H62 - -BOND S1 C2 C2 N3 N3 C4 C4 C5 -BOND C5 S1 C2 S2 N3 H3 C4 O4 -BOND C5 C6 C6 H61 C6 H62 -IMPR C2 N3 S2 S1 -IMPR C4 C5 N3 O4 -IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C4 N3 C2 S1 0.0000 0.00 0.00 0.00 0.0000 -IC N3 S1 *C2 S2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000 -IC S1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000 -IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000 - -RESI MEOI 0.000 ! C9H7NO methyleneoxindole, kevo & xxwy -GROUP -ATOM C5 CG2DC3 -0.52 -ATOM H51 HGA5 0.29 -ATOM H52 HGA5 0.24 -ATOM C6 CG25C2 -0.10 ! H51 H52 -ATOM C7 CG2R53 0.67 ! \ / -ATOM O7 OG2D1 -0.57 ! H13 C5 -ATOM N8 NG2R51 -0.45 ! | || -ATOM H8 HGP1 0.32 ! C13 C6 O7 -ATOM C9 CG2RC0 0.25 ! // \ / \ // -ATOM C10 CG2R61 -0.34 ! H12--C12 C14 C7 -ATOM H10 HGR61 0.24 ! | || | -ATOM C11 CG2R61 -0.20 ! H11--C11 C9----N8 -ATOM H11 HGR61 0.22 ! \\ / \ -ATOM C12 CG2R61 -0.23 ! C10 H8 -ATOM H12 HGR61 0.21 ! | -ATOM C13 CG2R61 -0.32 ! H10 -ATOM H13 HGR61 0.28 -ATOM C14 CG2RC0 0.01 - -BOND C6 C7 C7 N8 N8 C9 C9 C10 C10 C11 -BOND C11 C12 C12 C13 C13 C14 C14 C6 C9 C14 -BOND C7 O7 N8 H8 C10 H10 C11 H11 C12 H12 -BOND C13 H13 C6 C5 C5 H51 C5 H52 -IMPR C7 C6 N8 O7 -IC C6 C14 C9 N8 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C9 N8 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C9 *C14 C13 0.0000 0.00 180.00 0.00 0.0000 -IC C14 N8 *C9 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C14 C13 C12 0.0000 0.00 0.00 0.00 0.0000 -IC N8 C6 *C7 O7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *N8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C12 C10 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 -IC C13 C11 *C12 H12 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C12 *C13 H13 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C14 *C6 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C14 C6 C5 H51 0.0000 0.00 0.00 0.00 0.0000 -IC H51 C6 *C5 H52 0.0000 0.00 180.00 0.00 0.0000 - -RESI BAB2 -1.00 ! C29H47N2O6 Bile Acid Basic moiety 1 (BASE FOR NEW COMPOUNDS), cacha -! Based on Glu-UDCA Amide -GROUP -ATOM C3 CG311 0.14 ! OG -ATOM O3 OG311 -0.65 ! || -ATOM H3' HGP1 0.42 ! CG--NT--HT2 -ATOM H3 HGA1 0.09 ! / HT1 -GROUP ! CC3 -ATOM C4 CG321 -0.18 ! \ -ATOM H4A HGA2 0.09 ! O24 CC2 -ATOM H4B HGA2 0.09 ! || / -GROUP ! H Me21 C22 C24 CC1 -ATOM C5 CG311 -0.09 ! | \ / \ / \ / \ -ATOM H5 HGA1 0.09 ! C12 Me18 C20 C23 NH CA--OA1 (-0.5) -GROUP ! / \ | / | -ATOM C6 CG321 -0.18 ! C11 C13---C17 OA2 (-0.5) -ATOM H6A HGA2 0.09 ! Me19 | | | -ATOM H6B HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM C7 CG311 0.14 ! C2 C10 C8 C15 -ATOM O7 OG311 -0.65 ! | | | -ATOM H7' HGP1 0.42 ! C3 C5 C7 -ATOM H7 HGA1 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM C8 CG311 -0.09 -ATOM H8 HGA1 0.09 ! BAB2 -GROUP -ATOM C14 CG3RC1 -0.09 -ATOM H14 HGA1 0.09 -GROUP -ATOM C15 CG3C52 -0.18 -ATOM H15A HGA2 0.09 -ATOM H15B HGA2 0.09 -GROUP -ATOM C16 CG3C52 -0.18 -ATOM H16A HGA2 0.09 -ATOM H16B HGA2 0.09 -GROUP -ATOM C17 CG3C51 -0.09 -ATOM H17 HGA1 0.09 -GROUP -ATOM C13 CG3RC1 0.00 -GROUP -ATOM C18 CG331 -0.27 -ATOM H18A HGA3 0.09 -ATOM H18B HGA3 0.09 -ATOM H18C HGA3 0.09 -GROUP -ATOM C12 CG321 -0.18 -ATOM H12A HGA2 0.09 -ATOM H12B HGA2 0.09 -GROUP -ATOM C11 CG321 -0.18 -ATOM H11A HGA2 0.09 -ATOM H11B HGA2 0.09 -GROUP -ATOM C9 CG311 -0.09 -ATOM H9 HGA1 0.09 -GROUP -ATOM C10 CG301 0.00 -GROUP -ATOM C19 CG331 -0.27 -ATOM H19A HGA3 0.09 -ATOM H19B HGA3 0.09 -ATOM H19C HGA3 0.09 -GROUP -ATOM C1 CG321 -0.18 -ATOM H1A HGA2 0.09 -ATOM H1B HGA2 0.09 -GROUP -ATOM C2 CG321 -0.18 -ATOM H2A HGA2 0.09 -ATOM H2B HGA2 0.09 -GROUP -ATOM C20 CG311 -0.09 -ATOM H20 HGA1 0.09 -GROUP -ATOM C21 CG331 -0.27 -ATOM H21A HGA3 0.09 -ATOM H21B HGA3 0.09 -ATOM H21C HGA3 0.09 -GROUP -ATOM C22 CG321 -0.18 -ATOM H22A HGA2 0.09 -ATOM H22B HGA2 0.09 -GROUP -ATOM C23 CG321 -0.18 -ATOM H23A HGA2 0.09 -ATOM H23B HGA2 0.09 -GROUP -ATOM C24 CG2O1 0.51 -ATOM O24 OG2D1 -0.51 -ATOM N NG2S1 -0.47 -ATOM HN HGP1 0.47 -GROUP -ATOM CC1 CG311 -0.19 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O3 0.62 -ATOM OA1 OG2D2 -0.76 -ATOM OA2 OG2D2 -0.76 -GROUP -ATOM CC2 CG321 -0.18 -ATOM HC2A HGA2 0.09 -ATOM HC2B HGA2 0.09 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 -GROUP -ATOM CG CG2O1 0.55 -ATOM OG OG2D1 -0.55 -ATOM NT NG2S2 -0.62 -ATOM HT1 HGP1 0.32 -ATOM HT2 HGP1 0.30 -BOND C3 O3 C3 H3 O3 H3' -BOND C3 C4 C4 H4A C4 H4B -BOND C4 C5 C5 H5 -BOND C5 C10 C10 C19 C19 H19A C19 H19B C19 H19C -BOND C10 C1 C1 H1A C1 H1B -BOND C1 C2 C2 H2A C2 H2B -BOND C2 C3 -BOND C5 C6 C6 H6A C6 H6B -BOND C6 C7 C7 H7 C7 O7 O7 H7' -BOND C7 C8 C8 H8 -BOND C8 C9 C9 H9 -BOND C9 C10 -BOND C8 C14 C14 H14 -BOND C14 C13 C13 C18 C18 H18A C18 H18B C18 H18C -BOND C13 C12 C12 H12A C12 H12B -BOND C12 C11 C11 H11A C11 H11B -BOND C11 C9 -BOND C14 C15 C15 H15A C15 H15B -BOND C15 C16 C16 H16A C16 H16B -BOND C16 C17 C17 H17 -BOND C17 C13 -BOND C17 C20 C20 H20 C20 C21 C21 H21A C21 H21B C21 H21C -BOND C20 C22 C22 H22A C22 H22B -BOND C22 C23 C23 H23A C23 H23B -BOND C23 C24 C24 O24 -BOND C24 N N HN -BOND N CC1 CC1 HC1 CC1 CC2 CC1 CA CA OA1 CA OA2 -BOND CC2 HC2A CC2 HC2B CC2 CC3 -BOND CC3 HC3A CC3 HC3B CC3 CG -BOND CG OG CG NT NT HT1 NT HT2 -IMPR C24 C23 N O24 -IMPR CA OA2 OA1 CC1 -IMPR CG CC3 NT OG -IC C1 C2 C3 C4 1.5325 111.68 -49.45 111.84 1.5383 -IC C2 C3 C4 C5 1.5339 111.84 43.93 115.68 1.5598 -IC C3 C4 C5 C6 1.5383 115.68 -175.10 109.02 1.5521 -IC C4 C5 C6 C7 1.5598 109.02 85.47 114.98 1.5441 -IC C5 C6 C7 C8 1.5521 114.98 39.04 113.05 1.5290 -IC C7 C8 C9 C10 1.5290 114.08 58.26 109.48 1.5439 -IC C8 C9 C10 C1 1.5323 109.48 179.67 111.99 1.5563 -IC C9 C10 C1 C2 1.5439 111.99 63.33 113.83 1.5325 -IC O3 C3 C4 C5 1.4163 109.09 162.18 115.68 1.5598 -IC C4 C2 *C3 O3 1.5383 111.84 -119.44 107.07 1.4163 -IC C4 C2 *C3 H3 1.5383 111.84 121.33 109.38 1.1144 -IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 -IC C2 C3 O3 H3' 1.5339 107.07 70.05 104.87 0.9608 -IC C5 C3 *C4 H4A 1.5598 115.68 122.75 108.69 1.1111 -IC H4A C3 *C4 H4B 1.1111 108.69 115.73 108.82 1.1113 -IC C10 C4 *C5 H5 1.5279 114.70 116.72 105.03 1.1175 -IC C7 C5 *C6 H6A 1.5441 114.98 -124.16 109.39 1.1113 -IC H6A C5 *C6 H6B 1.1113 109.39 -115.80 108.33 1.1112 -IC C2 C10 *C1 H1A 1.5325 113.83 119.39 107.74 1.1137 -IC C2 C10 *C1 H1B 1.5325 113.83 -124.36 110.18 1.1091 -IC C1 C3 *C2 H2A 1.5325 111.68 122.11 110.21 1.1113 -IC H2A C3 *C2 H2B 1.1113 110.21 117.20 108.66 1.1128 -IC C6 C7 C8 C14 1.5441 113.05 -166.95 108.56 1.5542 -IC C14 C7 *C8 C9 1.5542 108.56 119.93 114.08 1.5323 -IC C7 C8 C14 C13 1.5290 108.56 -174.20 113.13 1.5425 -IC C13 C8 *C14 C15 1.5425 113.13 118.56 116.30 1.5285 -IC C8 C14 C15 C16 1.5542 116.30 -154.74 103.56 1.5435 -IC C14 C15 C16 C17 1.5285 103.56 -2.52 106.91 1.5533 -IC C17 C14 *C13 C12 1.5731 98.18 119.81 107.46 1.5340 -IC C14 C13 C12 C11 1.5425 107.46 55.26 111.18 1.5432 -IC C8 C6 *C7 O7 1.5290 113.05 119.58 107.98 1.4218 -IC O7 C6 *C7 H7 1.4218 107.98 118.83 107.19 1.1164 -IC C6 C7 O7 H7' 1.5441 107.98 178.44 105.26 0.9614 -IC C9 C7 *C8 H8 1.5323 114.08 122.47 107.18 1.1067 -IC C10 C8 *C9 H9 1.5439 109.48 -117.10 106.56 1.1138 -IC C9 C12 *C11 H11A 1.5547 114.18 122.66 108.77 1.1090 -IC H11A C12 *C11 H11B 1.1090 108.77 115.79 107.30 1.1111 -IC C14 C13 C12 H12A 1.5425 107.46 175.99 111.88 1.1059 -IC H12A C13 *C12 H12B 1.1059 111.88 119.47 108.82 1.1125 -IC C13 C8 *C14 H14 1.5425 113.13 -118.30 108.46 1.1150 -IC C16 C14 *C15 H15A 1.5435 103.56 119.15 111.17 1.1002 -IC H15A C14 *C15 H15B 1.1002 111.17 119.82 112.08 1.0988 -IC C17 C15 *C16 H16A 1.5533 106.91 121.49 110.78 1.0992 -IC H16A C15 *C16 H16B 1.0992 110.78 117.20 110.97 1.0999 -IC C13 C16 *C17 H17 1.5731 98.41 -112.89 110.39 1.1009 -IC C12 C14 *C13 C18 1.5340 107.46 121.97 114.21 1.5526 -IC C14 C13 C18 H18A 1.5425 114.21 116.84 111.38 1.1064 -IC H18A C13 *C18 H18B 1.1064 111.38 119.04 110.59 1.1085 -IC H18A C13 *C18 H18C 1.1064 111.38 -120.17 111.91 1.1058 -IC C9 C5 *C10 C19 1.5439 109.64 -123.44 109.53 1.5562 -IC C5 C10 C19 H19A 1.5279 109.53 5.08 111.17 1.1079 -IC H19A C10 *C19 H19B 1.1079 111.17 121.06 112.01 1.1061 -IC H19A C10 *C19 H19C 1.1079 111.17 -119.50 110.64 1.1093 -IC C13 C16 *C17 C20 1.5731 98.41 127.01 111.83 1.5649 -IC C16 C17 C20 C22 1.5533 111.83 71.96 108.75 1.5519 -IC C22 C17 *C20 C21 1.5519 108.75 122.38 112.90 1.5396 -IC C21 C17 *C20 H20 1.5396 112.90 120.78 108.89 1.1119 -IC C17 C20 C21 H21A 1.5649 112.90 71.88 110.45 1.1079 -IC H21A C20 *C21 H21B 1.1079 110.45 -121.55 110.43 1.1103 -IC H21A C20 *C21 H21C 1.1079 110.45 118.45 110.89 1.1089 -IC C17 C20 C22 C23 1.5649 108.75 -163.10 113.67 1.5524 -IC C23 C20 *C22 H22A 1.5524 113.67 119.92 108.15 1.1127 -IC H22A C20 *C22 H22B 1.1127 108.15 116.44 108.31 1.1133 -IC C20 C22 C23 C24 1.5519 113.67 176.63 114.01 1.5029 -IC C24 C22 *C23 H23A 1.5029 114.01 120.77 110.50 1.1097 -IC H23A C22 *C23 H23B 1.1097 110.50 118.82 109.42 1.1112 -IC C22 C23 C24 N 1.5524 114.01 0.05 116.58 1.3364 -IC N C23 *C24 O24 1.3364 116.58 -179.90 119.94 1.2265 -IC C23 C24 N CC1 1.5029 116.58 178.79 130.40 1.4446 -IC CC1 C24 *N HN 1.4446 130.40 -174.70 123.77 1.0138 -IC C24 N CC1 CA 1.3364 130.40 -170.40 102.83 1.5482 -IC CA N *CC1 HC1 1.5482 102.83 114.75 109.50 1.1102 -IC HC1 N *CC1 CC2 1.1102 109.50 123.68 113.47 1.5536 -IC N CC1 CA OA1 1.4446 102.83 178.79 119.90 1.2534 -IC OA1 CC1 *CA OA2 1.2534 119.90 177.56 115.53 1.2691 -IC N CC1 CC2 CC3 1.4446 113.47 60.10 115.05 1.5552 -IC CC3 CC1 *CC2 HC2A 1.5552 115.05 126.07 109.17 1.1118 -IC HC2A CC1 *CC2 HC2B 1.1118 109.17 114.51 106.60 1.1142 -IC CC1 CC2 CC3 CG 1.5536 115.05 107.73 115.32 1.5034 -IC CG CC2 *CC3 HC3A 1.5034 115.32 119.05 108.25 1.1125 -IC HC3A CC2 *CC3 HC3B 1.1125 108.25 117.32 110.47 1.1095 -IC CC2 CC3 CG NT 1.5552 115.32 -46.42 118.71 1.3503 -IC NT CC3 *CG OG 1.3503 118.71 -179.05 119.96 1.2327 -IC CC3 CG NT HT2 1.5034 118.71 -177.78 118.60 0.9905 -IC HT2 CG *NT HT1 0.9905 118.60 177.52 119.35 1.0169 - -PRES 3MRB 1.00 ! C16H22N2O3 (010206(R)D), cacha -! This compound has 3-methylamine piperidine at gamma position (R-isomer) -! and benzyl at alpha position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 -ATOM HT1 HGP1 0.47 ! HG31 HG32 -GROUP ! \ / -ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1) -ATOM HGT1 HGA2 0.09 ! || / \ -ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 -GROUP ! / HT1 \ / -ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 -ATOM HG1 HGA1 0.09 ! \ -GROUP ! O24 CC2 -ATOM CG2 CG324 0.20 ! || / -ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ // \\ -ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP -ATOM HG31 HGP2 0.32 ! / \ | / || \ __ / -ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 CD2--CE2 -ATOM CG4 CG324 0.20 ! Me19 | | | -ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HG42 HGA2 0.09 ! / \|/ \ / \ / -GROUP ! C2 C10 C8 C15 -ATOM CG5 CG321 -0.18 ! | | | -ATOM HG51 HGA2 0.09 ! C3 C5 C7 -ATOM HG52 HGA2 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 ! 3MRB (010206(R)D) -ATOM HG62 HGA2 0.09 -GROUP -ATOM CC1 CG311 -0.01 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.63 -ATOM OA1 OG2D1 -0.51 -ATOM OA2 OG302 -0.33 -ATOM CB CG321 -0.05 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG3 -BOND NG3 HG31 NG3 HG32 NG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -BOND OA2 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5303 108.41 178.95 117.49 1.4423 -IC CA OA2 CB HB1 1.3389 117.49 -63.60 110.30 1.1151 -IC CA OA2 CB CZ 1.3389 117.49 175.38 113.51 1.5040 -IC CA OA2 CB HB2 1.3389 117.49 55.90 110.62 1.1128 -IC OA2 CB CZ CD2 1.4423 113.51 -83.20 119.67 1.4050 -IC OA2 CB CZ CD1 1.4423 113.51 96.00 120.74 1.4052 -IC CD1 CD2 *CZ CB 1.4052 119.59 179.22 119.67 1.5040 -IC CD2 CZ CB HB1 1.4050 119.67 154.34 107.75 1.1151 -IC CD2 CZ CB HB2 1.4050 119.67 38.67 106.37 1.1128 -IC CB CZ CD1 CE1 1.5040 120.74 179.42 120.16 1.4019 -IC CB CZ CD2 CE2 1.5040 119.67 -179.26 120.19 1.4014 -IC CZ CD1 CE1 CP 1.4052 120.16 0.10 119.97 1.4007 -IC CD1 CE1 CP CE2 1.4019 119.97 1.03 120.10 1.4008 -IC CE1 CP CE2 CD2 1.4007 120.10 -0.88 119.97 1.4014 -IC CE1 CZ *CD1 HD1 1.4019 120.16 -179.61 120.14 1.0798 -IC CE2 CZ *CD2 HD2 1.4014 120.19 179.65 119.92 1.0808 -IC CP CD1 *CE1 HE1 1.4007 119.97 -179.69 120.14 1.0811 -IC CP CD2 *CE2 HE2 1.4008 119.97 179.52 120.22 1.0812 -IC CE1 CE2 *CP HP 1.4007 120.10 -179.21 119.80 1.0818 -IC OG CG NT CGT 1.2255 122.02 -7.42 126.12 1.4473 -IC CG NT CGT CG1 1.3372 126.12 -120.45 106.50 1.5345 -IC CG1 NT *CGT HGT1 1.5345 106.50 -118.61 109.21 1.1138 -IC CG1 NT *CGT HGT2 1.5345 106.50 121.47 112.52 1.1152 -IC NT CGT CG1 HG1 1.4473 106.50 -49.08 105.00 1.1195 -IC HG1 CGT *CG1 CG2 1.1195 105.00 117.96 109.91 1.5332 -IC HG1 CGT *CG1 CG6 1.1195 105.00 -116.91 117.24 1.5386 -IC CGT CG1 CG2 NG3 1.5345 109.91 -165.05 107.18 1.5040 -IC NG3 CG1 *CG2 HG21 1.5040 107.18 115.15 114.00 1.1022 -IC NG3 CG1 *CG2 HG22 1.5040 107.18 -117.58 113.73 1.0992 -IC CG1 CG2 NG3 CG4 1.5332 107.18 -58.17 114.03 1.5040 -IC CG4 CG2 *NG3 HG31 1.5040 114.03 121.47 103.04 1.0297 -IC CG4 CG2 *NG3 HG32 1.5040 114.03 -128.31 110.60 1.0023 -IC CG2 NG3 CG4 CG5 1.5040 114.03 49.95 112.77 1.5402 -IC CG5 NG3 *CG4 HG41 1.5402 112.77 123.21 105.30 1.1028 -IC CG5 NG3 *CG4 HG42 1.5402 112.77 -121.26 104.50 1.1039 -IC NG3 CG4 CG5 CG6 1.5040 112.77 -47.23 111.99 1.5433 -IC CG6 CG4 *CG5 HG51 1.5433 111.99 119.26 108.44 1.1152 -IC CG6 CG4 *CG5 HG52 1.5433 111.99 -123.11 110.16 1.1110 -IC CG5 CG1 *CG6 HG61 1.5433 108.29 -119.60 109.57 1.1132 -IC CG5 CG1 *CG6 HG62 1.5433 108.29 121.59 110.16 1.1111 - -PRES 3MPR 1.00 ! C7H14N2O (01OH06(R)D), cacha -! This compound has 3-methylamine piperidine at gamma position (R-isomer) -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 -ATOM HT1 HGP1 0.47 ! HG31 HG32 -GROUP ! \ / -ATOM CGT CG321 -0.18 ! OG CG2--NG3 (+1) -ATOM HGT1 HGA2 0.09 ! || / \ -ATOM HGT2 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 -GROUP ! / HT1 \ / -ATOM CG1 CG311 -0.09 ! CC3 CG6--CG5 -ATOM HG1 HGA1 0.09 ! \ -GROUP ! O24 CC2 -ATOM CG2 CG324 0.20 ! || / -ATOM HG21 HGA2 0.09 ! H Me21 C22 C24 CC1 -ATOM HG22 HGA2 0.09 ! | \ / \ / \ / \ -ATOM NG3 NG3P2 -0.40 ! C12 Me18 C20 C23 NH CA---OA2 -ATOM HG31 HGP2 0.32 ! / \ | / || -ATOM HG32 HGP2 0.32 ! C11 C13---C17 OA1 -ATOM CG4 CG324 0.20 ! Me19 | | | -ATOM HG41 HGA2 0.09 ! C1 | C9 C14 C16 -ATOM HG42 HGA2 0.09 ! / \|/ \ / \ / -GROUP ! C2 C10 C8 C15 -ATOM CG5 CG321 -0.18 ! | | | -ATOM HG51 HGA2 0.09 ! C3 C5 C7 -ATOM HG52 HGA2 0.09 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 ! 3MPR (01OH06(R)D) -ATOM HG62 HGA2 0.09 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 CG2 -BOND CG2 HG21 CG2 HG22 CG2 NG3 -BOND NG3 HG31 NG3 HG32 NG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 - -IC OG CG NT CGT 1.2255 122.02 -7.42 126.12 1.4473 -IC CG NT CGT CG1 1.3372 126.12 -120.45 106.50 1.5345 -IC CG1 NT *CGT HGT1 1.5345 106.50 -118.61 109.21 1.1138 -IC CG1 NT *CGT HGT2 1.5345 106.50 121.47 112.52 1.1152 -IC NT CGT CG1 HG1 1.4473 106.50 -49.08 105.00 1.1195 -IC HG1 CGT *CG1 CG2 1.1195 105.00 117.96 109.91 1.5332 -IC HG1 CGT *CG1 CG6 1.1195 105.00 -116.91 117.24 1.5386 -IC CGT CG1 CG2 NG3 1.5345 109.91 -165.05 107.18 1.5040 -IC NG3 CG1 *CG2 HG21 1.5040 107.18 115.15 114.00 1.1022 -IC NG3 CG1 *CG2 HG22 1.5040 107.18 -117.58 113.73 1.0992 -IC CG1 CG2 NG3 CG4 1.5332 107.18 -58.17 114.03 1.5040 -IC CG4 CG2 *NG3 HG31 1.5040 114.03 121.47 103.04 1.0297 -IC CG4 CG2 *NG3 HG32 1.5040 114.03 -128.31 110.60 1.0023 -IC CG2 NG3 CG4 CG5 1.5040 114.03 49.95 112.77 1.5402 -IC CG5 NG3 *CG4 HG41 1.5402 112.77 123.21 105.30 1.1028 -IC CG5 NG3 *CG4 HG42 1.5402 112.77 -121.26 104.50 1.1039 -IC NG3 CG4 CG5 CG6 1.5040 112.77 -47.23 111.99 1.5433 -IC CG6 CG4 *CG5 HG51 1.5433 111.99 119.26 108.44 1.1152 -IC CG6 CG4 *CG5 HG52 1.5433 111.99 -123.11 110.16 1.1110 -IC CG5 CG1 *CG6 HG61 1.5433 108.29 -119.60 109.57 1.1132 -IC CG5 CG1 *CG6 HG62 1.5433 108.29 121.59 110.16 1.1111 - -PRES 2MSB 1.00 ! C16H22N2O3 (010207(S)D), cacha -! This compound has 2-methylamine piperidine at gamma position (S-isomer) -! and benzyl at alpha position -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 ! HG21 HG22 -ATOM OG OG2D1 -0.51 ! \ / -ATOM NT NG2S1 -0.47 ! OG (+1)NG2--CG3 -ATOM HT1 HGP1 0.47 ! || / \ -GROUP ! CG---NT--CGT--CG1 CG4 -ATOM CGT CG321 -0.18 ! / HT1 \ / -ATOM HGT1 HGA2 0.09 ! CC3 CG6--CG5 -ATOM HGT2 HGA2 0.09 ! \ -GROUP ! O24 CC2 -ATOM CG1 CG314 0.29 ! || / -ATOM HG1 HGA1 0.09 ! H Me21 C22 C24 CC1 CD1--CE1 -ATOM NG2 NG3P2 -0.40 ! | \ / \ / \ / \ // \\ -ATOM HG21 HGP2 0.32 ! C12 Me18 C20 C23 NH CA---OA2---CB--CZ CP -ATOM HG22 HGP2 0.32 ! / \ | / || \ __ / -ATOM CG3 CG324 0.20 ! C11 C13---C17 OA1 CD2--CE2 -ATOM HG31 HGA2 0.09 ! Me19 | | | -ATOM HG32 HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CG4 CG321 -0.18 ! C2 C10 C8 C15 -ATOM HG41 HGA2 0.09 ! | | | -ATOM HG42 HGA2 0.09 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CG5 CG321 -0.18 ! HO C4 C6 OH -ATOM HG51 HGA2 0.09 -ATOM HG52 HGA2 0.09 ! 2MSB (010207(S)D) -GROUP -ATOM CG6 CG321 -0.18 -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 -GROUP -ATOM CC1 CG311 -0.01 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.63 -ATOM OA1 OG2D1 -0.51 -ATOM OA2 OG302 -0.33 -ATOM CB CG321 -0.05 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CZ CG2R61 0.00 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 NG2 -BOND NG2 HG21 NG2 HG22 NG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 -BOND OA2 CB CB HB1 CB HB2 CB CZ -BOND CZ CD1 CD1 HD1 CD1 CE1 CE1 HE1 CE1 CP CP HP -BOND CP CE2 CE2 HE2 CE2 CD2 CD2 HD2 CD2 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 - -IC CC1 CA OA2 CB 1.5236 109.54 -177.42 116.65 1.4465 -IC CA OA2 CB HB1 1.3366 116.65 -64.52 110.23 1.1158 -IC CA OA2 CB CZ 1.3366 116.65 176.07 113.61 1.5060 -IC CA OA2 CB HB2 1.3366 116.65 54.51 110.79 1.1153 -IC OA2 CB CZ CD2 1.4465 113.61 -112.74 121.20 1.4061 -IC OA2 CB CZ CD1 1.4465 113.61 66.81 119.31 1.4047 -IC CD1 CD2 *CZ CB 1.4047 119.49 179.56 121.20 1.5060 -IC CD2 CZ CB HB1 1.4061 121.20 125.73 106.48 1.1158 -IC CD2 CZ CB HB2 1.4061 121.20 10.45 107.83 1.1153 -IC CB CZ CD1 CE1 1.5060 119.31 179.64 120.28 1.4014 -IC CB CZ CD2 CE2 1.5060 121.20 -179.62 120.19 1.4018 -IC CZ CD1 CE1 CP 1.4047 120.28 0.05 119.95 1.4006 -IC CD1 CE1 CP CE2 1.4014 119.95 0.67 120.10 1.4005 -IC CE1 CP CE2 CD2 1.4006 120.10 -0.64 119.99 1.4018 -IC CE1 CZ *CD1 HD1 1.4014 120.28 -179.54 119.86 1.0801 -IC CE2 CZ *CD2 HD2 1.4018 120.19 179.49 120.24 1.0792 -IC CP CD1 *CE1 HE1 1.4006 119.95 -179.62 120.12 1.0810 -IC CP CD2 *CE2 HE2 1.4005 119.99 179.44 120.33 1.0815 -IC CE1 CE2 *CP HP 1.4006 120.10 -179.39 119.77 1.0816 -IC OG CG NT CGT 1.2228 120.84 -7.65 123.20 1.4570 -IC CG NT CGT CG1 1.3449 123.20 96.54 115.15 1.5486 -IC CG1 NT *CGT HGT1 1.5486 115.15 -123.43 109.82 1.1176 -IC CG1 NT *CGT HGT2 1.5486 115.15 121.48 107.78 1.1146 -IC NT CGT CG1 HG1 1.4570 115.15 68.02 110.07 1.1142 -IC HG1 CGT *CG1 NG2 1.1142 110.07 114.89 108.81 1.5039 -IC HG1 CGT *CG1 CG6 1.1142 110.07 -124.38 114.33 1.5405 -IC CGT CG1 NG2 CG3 1.5486 108.81 179.78 115.31 1.5090 -IC CG3 CG1 *NG2 HG21 1.5090 115.31 125.72 109.31 1.0053 -IC CG3 CG1 *NG2 HG22 1.5090 115.31 -120.05 106.24 1.0090 -IC CG1 NG2 CG3 CG4 1.5039 115.31 -57.58 110.01 1.5313 -IC CG4 NG2 *CG3 HG31 1.5313 110.01 121.64 105.32 1.1035 -IC CG4 NG2 *CG3 HG32 1.5313 110.01 -122.17 105.62 1.1031 -IC NG2 CG3 CG4 CG5 1.5090 110.01 55.45 110.22 1.5360 -IC CG5 CG3 *CG4 HG41 1.5360 110.22 121.05 109.87 1.1134 -IC CG5 CG3 *CG4 HG42 1.5360 110.22 -120.70 110.12 1.1138 -IC CG3 CG4 CG5 CG6 1.5313 110.22 -55.61 110.75 1.5369 -IC CG6 CG4 *CG5 HG51 1.5369 110.75 121.23 109.73 1.1140 -IC CG6 CG4 *CG5 HG52 1.5369 110.75 -121.10 109.70 1.1150 -IC CG5 CG1 *CG6 HG61 1.5369 112.98 -121.21 109.26 1.1128 -IC CG5 CG1 *CG6 HG62 1.5369 112.98 122.27 109.31 1.1139 - - -PRES 2MPS 1.00 ! C7H14N2O (01OH07(S)D), cacha -! This compound has 3-methylamine piperidine at gamma position (S-isomer) -! core residue Bile Acid Basic moiety 1 (BAB1) -DELETE ATOM HT2 -GROUP -ATOM CG CG2O1 0.51 -ATOM OG OG2D1 -0.51 -ATOM NT NG2S1 -0.47 ! HG31 HG32 -ATOM HT1 HGP1 0.47 ! \ / -GROUP ! OG (+1) NG2--CG3 -ATOM CGT CG321 -0.18 ! || / \ -ATOM HGT1 HGA2 0.09 ! CG---NT--CGT--CG1 CG4 -ATOM HGT2 HGA2 0.09 ! / HT1 \ / -GROUP ! CC3 CG6--CG5 -ATOM CG1 CG314 0.29 ! \ -ATOM HG1 HGA1 0.09 ! O24 CC2 -ATOM NG2 NG3P2 -0.40 ! || / -ATOM HG21 HGP2 0.32 ! H Me21 C22 C24 CC1 -ATOM HG22 HGP2 0.32 ! | \ / \ / \ / \ -ATOM CG3 CG324 0.20 ! C12 Me18 C20 C23 NH CA---OA2 -ATOM HG31 HGA2 0.09 ! / \ | / || -ATOM HG32 HGA2 0.09 ! C11 C13---C17 OA1 -GROUP ! Me19 | | | -ATOM CG4 CG321 -0.18 ! C1 | C9 C14 C16 -ATOM HG41 HGA2 0.09 ! / \|/ \ / \ / -ATOM HG42 HGA2 0.09 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM CG5 CG321 -0.18 ! C3 C5 C7 -ATOM HG51 HGA2 0.09 ! / \ / \ / \ -ATOM HG52 HGA2 0.09 ! HO C4 C6 OH -GROUP -ATOM CG6 CG321 -0.18 ! 2MPS (01OH07(S)D) -ATOM HG61 HGA2 0.09 -ATOM HG62 HGA2 0.09 - -BOND NT CGT CGT HGT1 CGT HGT2 CGT CG1 -BOND CG1 HG1 CG1 NG2 -BOND NG2 HG21 NG2 HG22 NG2 CG3 -BOND CG3 HG31 CG3 HG32 CG3 CG4 -BOND CG4 HG41 CG4 HG42 CG4 CG5 -BOND CG5 HG51 CG5 HG52 CG5 CG6 -BOND CG6 HG61 CG6 HG62 CG6 CG1 - -IC OG CG NT CGT 1.2255 120.76 -0.11 124.20 1.4535 -IC CG NT CGT CG1 1.3396 124.20 89.00 113.92 1.5472 -IC CG1 NT *CGT HGT1 1.5472 113.92 -122.19 110.38 1.1160 -IC CG1 NT *CGT HGT2 1.5472 113.92 121.49 108.57 1.1134 -IC NT CGT CG1 HG1 1.4535 113.92 -58.25 109.55 1.1156 -IC HG1 CGT *CG1 NG2 1.1156 109.55 114.51 110.44 1.4973 -IC HG1 CGT *CG1 CG6 1.1156 109.55 -123.47 112.81 1.5409 -IC CGT CG1 NG2 CG3 1.5472 110.44 175.74 117.06 1.5009 -IC CG3 CG1 *NG2 HG21 1.5009 117.06 121.42 108.94 1.0280 -IC CG3 CG1 *NG2 HG22 1.5009 117.06 -127.82 109.50 1.0039 -IC CG1 NG2 CG3 CG4 1.4973 117.06 -54.19 110.53 1.5314 -IC CG4 NG2 *CG3 HG31 1.5314 110.53 121.79 104.60 1.1041 -IC CG4 NG2 *CG3 HG32 1.5314 110.53 -123.22 105.06 1.1033 -IC NG2 CG3 CG4 CG5 1.5009 110.53 54.50 110.14 1.5371 -IC CG5 CG3 *CG4 HG41 1.5371 110.14 121.18 109.65 1.1124 -IC CG5 CG3 *CG4 HG42 1.5371 110.14 -120.57 109.68 1.1132 -IC CG3 CG4 CG5 CG6 1.5314 110.14 -56.74 110.53 1.5373 -IC CG6 CG4 *CG5 HG51 1.5373 110.53 120.76 109.61 1.1141 -IC CG6 CG4 *CG5 HG52 1.5373 110.53 -121.25 109.83 1.1138 -IC CG5 CG1 *CG6 HG61 1.5373 112.98 -121.67 108.73 1.1128 -IC CG5 CG1 *CG6 HG62 1.5373 112.98 121.47 109.00 1.1129 - -PRES 3A2MPD 0.00 ! C8H9N2O Gamma-3-Amino-2-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 Me(CM) -GROUP ! || | | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CD2 CG2R61 0.300 ! / \|/ \ / \ / -ATOM CM CG331 -0.270 ! C2 C10 C8 C15 -ATOM HM1 HGA3 0.090 ! | | | -ATOM HM2 HGA3 0.090 ! C3 C5 C7 -ATOM HM3 HGA3 0.090 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM NZ NG2R60 -0.600 -GROUP ! 3A2MPD -ATOM CP CG2R61 0.180 -ATOM HP HGR62 0.120 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR62 0.115 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 CM CM HM1 CM HM2 CM HM3 -BOND CD2 NZ NZ CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5543 115.92 -36.64 118.00 1.3402 -IC CG CZ *NG HG 1.3402 127.24 -172.12 113.52 1.0153 -IC NG CC3 *CG OG 1.3402 118.00 -178.84 119.23 1.2279 -IC CC3 CG NG CZ 1.5047 118.00 -177.11 127.24 1.4173 -IC CG NG CZ CD2 1.3402 127.24 -53.74 126.63 1.4232 -IC NG CZ CD2 NZ 1.4173 126.63 -179.11 121.18 1.3371 -IC CZ CD2 NZ CP 1.4232 121.18 1.08 120.70 1.3284 -IC CD2 NZ CP CE1 1.3371 120.70 0.72 122.63 1.3997 -IC NZ CP CE1 CD1 1.3284 122.63 -1.05 117.83 1.4014 -IC CZ NZ *CD2 CM 1.4232 121.18 -177.19 115.74 1.4939 -IC CZ CD2 CM HM1 1.4232 123.02 84.73 108.13 1.1092 -IC HM1 CD2 *CM HM2 1.1092 108.13 119.79 109.25 1.1096 -IC HM1 CD2 *CM HM3 1.1092 108.13 -120.01 109.21 1.1094 -IC CZ CE1 *CD1 HD1 1.4045 119.82 179.62 121.08 1.0815 -IC NZ CE1 *CP HP 1.3284 122.63 -178.98 122.17 1.0800 -IC CP CD1 *CE1 HE1 1.3997 117.83 179.97 121.02 1.0771 - - -PRES 3A2MPP 0.00 ! C17H17N2O3 Gamma-3-Amino-2-methyl Pyridine GA CDCA Amide (alpha protected), cacha -! core residue Glutamic Acid CDCA Amide (GA) - ! CJ1--CK1 -DELETE ATOM OG1 ! // \\ -DELETE ATOM OG2 ! CY CQ -GROUP ! / \ __ / -ATOM CC3 CG321 -0.18 ! OA2--CB CJ2--CK2 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA1 Me(CM) -GROUP ! || | | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CD2 CG2R61 0.300 ! / \|/ \ / \ / -ATOM CM CG331 -0.270 ! C2 C10 C8 C15 -ATOM HM1 HGA3 0.090 ! | | | -ATOM HM2 HGA3 0.090 ! C3 C5 C7 -ATOM HM3 HGA3 0.090 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM NZ NG2R60 -0.600 -GROUP ! 3A2MPP -ATOM CP CG2R61 0.180 -ATOM HP HGR62 0.120 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR62 0.115 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -GROUP -ATOM CC1 CG311 -0.01 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.63 -ATOM OA1 OG2D1 -0.51 -ATOM OA2 OG302 -0.33 -ATOM CB CG321 -0.05 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 CM CM HM1 CM HM2 CM HM3 -BOND CD2 NZ NZ CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 NG OG - -IC CC1 CA OA2 CB 1.5221 108.68 -175.12 115.77 1.4469 -IC HC1 CC1 CA OA2 1.1139 106.96 -144.03 108.68 1.3393 -IC HB1 CB OA2 CA 1.1164 110.99 52.62 115.77 1.3393 -IC HB2 CB OA2 CA 1.1155 110.08 -66.34 115.77 1.3393 -IC CY CB OA2 CA 1.5032 113.31 171.98 115.77 1.3393 -IC CJ2 CY CB OA2 1.4045 119.10 -63.26 113.31 1.4469 -IC CJ1 CY CB OA2 1.4049 121.26 115.57 113.31 1.4469 -IC CJ1 CJ2 *CY CB 1.4049 119.63 178.85 119.10 1.5032 -IC CJ2 CY CB HB1 1.4045 119.10 58.82 106.19 1.1164 -IC CJ2 CY CB HB2 1.4045 119.10 174.18 108.48 1.1155 -IC CB CY CJ1 CK1 1.5032 121.26 -179.06 120.12 1.4017 -IC CB CY CJ2 CK2 1.5032 119.10 179.04 120.23 1.4010 -IC CY CJ1 CK1 CQ 1.4049 120.12 0.13 120.01 1.4014 -IC CJ1 CK1 CQ CK2 1.4017 120.01 0.02 120.07 1.4012 -IC CK1 CQ CK2 CJ2 1.4014 120.07 -0.07 119.94 1.4010 -IC CK1 CY *CJ1 HJ1 1.4017 120.12 179.89 120.04 1.0798 -IC CK2 CY *CJ2 HJ2 1.4010 120.23 -179.86 119.77 1.0802 -IC CQ CJ1 *CK1 HK1 1.4014 120.01 -179.98 120.02 1.0806 -IC CQ CJ2 *CK2 HK2 1.4012 119.94 179.88 120.03 1.0807 -IC CK1 CK2 *CQ HQ 1.4014 120.07 179.94 119.96 1.0807 -IC CC2 CC3 CG NG 1.5542 114.91 -16.91 117.82 1.3394 -IC CG CZ *NG HG 1.3394 123.27 -179.51 116.62 0.9904 -IC NG CC3 *CG OG 1.3394 117.82 179.62 119.61 1.2236 -IC CC3 CG NG CZ 1.4992 117.82 177.13 123.27 1.4197 -IC CG NG CZ CD2 1.3394 123.27 -69.73 124.04 1.4247 -IC NG CZ CD2 NZ 1.4197 124.04 -176.97 120.97 1.3327 -IC CZ CD2 NZ CP 1.4247 120.97 0.50 121.13 1.3277 -IC CD2 NZ CP CE1 1.3327 121.13 1.14 122.26 1.4005 -IC NZ CP CE1 CD1 1.3277 122.26 -0.91 118.06 1.4035 -IC CZ NZ *CD2 CM 1.4247 120.97 -178.59 116.57 1.4945 -IC CZ CD2 CM HM1 1.4247 122.45 71.53 108.26 1.1096 -IC HM1 CD2 *CM HM2 1.1096 108.26 119.36 109.30 1.1107 -IC HM1 CD2 *CM HM3 1.1096 108.26 -120.51 109.27 1.1089 -IC CZ CE1 *CD1 HD1 1.4037 119.50 -179.00 120.49 1.0791 -IC NZ CE1 *CP HP 1.3277 122.26 -179.11 122.38 1.0810 -IC CP CD1 *CE1 HE1 1.4005 118.06 179.76 121.28 1.0781 - - -PRES 3A4MPD 0.00 ! C8H9N2O Gamma-3-Amino-4-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP ! OA1 -ATOM CC3 CG321 -0.18 ! | -ATOM HC3A HGA2 0.09 ! O24 CA--OA2 -ATOM HC3B HGA2 0.09 ! || | -GROUP ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -ATOM CG CG2O1 0.52 ! | \ / \ / \ / \ / \ / \ // \\ -ATOM OG OG2D1 -0.52 ! C12 Me18 C20 C23 NH CC2 CG CZ CP -GROUP ! / \ | / || \ __ / -ATOM NG NG2S1 -0.47 ! C11 C13---C17 OG CD1--CE1 -ATOM HG HGP1 0.33 ! Me19 | | | | -ATOM CZ CG2R61 0.14 ! C1 | C9 C14 C16 Me(CM) -GROUP ! / \|/ \ / \ / -ATOM CD2 CG2R61 0.180 ! C2 C10 C8 C15 -ATOM HD2 HGR62 0.120 ! | | | -GROUP ! C3 C5 C7 -ATOM NZ NG2R60 -0.600 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM CP CG2R61 0.180 -ATOM HP HGR62 0.120 ! 3A4MPD -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR62 0.115 -GROUP -ATOM CD1 CG2R61 0.000 -ATOM CM CG331 -0.270 -ATOM HM1 HGA3 0.090 -ATOM HM2 HGA3 0.090 -ATOM HM3 HGA3 0.090 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 -BOND CD2 NZ NZ CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 CM -BOND CM HM1 CM HM2 CM HM3 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5525 114.66 -48.60 118.08 1.3462 -IC CG CZ *NG HG 1.3462 126.54 -178.10 115.39 1.0162 -IC NG CC3 *CG OG 1.3462 118.08 -179.48 119.23 1.2283 -IC CC3 CG NG CZ 1.5020 118.08 -178.29 126.54 1.4265 -IC CG NG CZ CD2 1.3462 126.54 26.39 123.95 1.4120 -IC NG CZ CD2 NZ 1.4265 123.95 -179.67 124.64 1.3366 -IC CZ CD2 NZ CP 1.4120 124.64 1.51 118.03 1.3276 -IC CD2 NZ CP CE1 1.3366 118.03 0.27 123.29 1.3997 -IC NZ CP CE1 CD1 1.3276 123.29 -0.52 118.73 1.4069 -IC CZ NZ *CD2 HD2 1.4120 124.64 178.81 114.94 1.0798 -IC NZ CE1 *CP HP 1.3276 123.29 -179.59 121.83 1.0808 -IC CP CD1 *CE1 HE1 1.3997 118.73 -179.92 120.40 1.0767 -IC CZ NZ *CD1 CM 1.4166 60.12 161.97 177.14 1.5012 -IC CZ CD1 CM HM1 1.4166 122.60 -76.39 108.52 1.1122 -IC HM1 CD1 *CM HM2 1.1122 108.52 118.88 109.64 1.1117 -IC HM1 CD1 *CM HM3 1.1122 108.52 -120.43 110.64 1.1100 - - -PRES 3A5MPD 0.00 ! C8H9N2O Gamma-3-Amino-5-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | | -GROUP ! C1 | C9 C14 C16 Me(CM) -ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ / -ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM NZ NG2R60 -0.600 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 0.180 ! HO C4 C6 OH -ATOM HP HGR62 0.120 -GROUP ! 3A5MPD -ATOM CE1 CG2R61 0.000 -ATOM CM CG331 -0.270 -ATOM HM1 HGA3 0.090 -ATOM HM2 HGA3 0.090 -ATOM HM3 HGA3 0.090 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP -BOND CP CE1 CE1 CM CM HM1 CM HM2 CM HM3 -BOND CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5534 114.93 -46.79 117.53 1.3423 -IC CG CZ *NG HG 1.3423 128.66 -179.60 113.69 1.0157 -IC NG CC3 *CG OG 1.3423 117.53 -179.09 119.44 1.2280 -IC CC3 CG NG CZ 1.5029 117.53 -179.23 128.66 1.4204 -IC CG NG CZ CD2 1.3423 128.66 -3.33 126.46 1.4112 -IC NG CZ CD2 NZ 1.4204 126.46 -179.70 123.49 1.3393 -IC CZ CD2 NZ CP 1.4112 123.49 -0.17 118.65 1.3332 -IC CD2 NZ CP CE1 1.3393 118.65 -0.04 123.55 1.4122 -IC NZ CP CE1 CD1 1.3332 123.55 0.33 116.91 1.4049 -IC CZ NZ *CD2 HD2 1.4112 123.49 -179.82 117.24 1.0814 -IC CZ CE1 *CD1 HD1 1.4037 120.52 -179.76 120.10 1.0806 -IC NZ CE1 *CP HP 1.3332 123.55 179.99 119.15 1.0821 -IC CP CD1 *CE1 CM 1.4122 116.91 -179.23 120.70 1.5005 -IC CD1 CE1 CM HM1 1.4049 120.70 82.83 108.60 1.1108 -IC HM1 CE1 *CM HM2 1.1108 108.60 120.58 109.86 1.1106 -IC HM1 CE1 *CM HM3 1.1108 108.60 -119.40 109.06 1.1121 - - -PRES 3A6MPD 0.00 ! C8H9N2O Gamma-3-Amino-6-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP--Me(CM) -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ / -ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM NZ NG2R60 -0.600 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 0.300 ! HO C4 C6 OH -ATOM CM CG331 -0.270 -ATOM HM1 HGA3 0.090 ! 3A6MPD -ATOM HM2 HGA3 0.090 -ATOM HM3 HGA3 0.090 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR62 0.115 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 -BOND CD2 NZ NZ CP CP CM CM HM1 CM HM2 CM HM3 -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5536 114.92 -47.92 117.56 1.3422 -IC CG CZ *NG HG 1.3422 128.44 -179.56 113.65 1.0157 -IC NG CC3 *CG OG 1.3422 117.56 -179.06 119.47 1.2281 -IC CC3 CG NG CZ 1.5031 117.56 -179.10 128.44 1.4197 -IC CG NG CZ CD2 1.3422 128.44 -3.17 126.56 1.4088 -IC NG CZ CD2 NZ 1.4197 126.56 179.85 123.64 1.3373 -IC CZ CD2 NZ CP 1.4088 123.64 -0.45 119.84 1.3272 -IC CD2 NZ CP CE1 1.3373 119.84 0.10 121.50 1.4077 -IC NZ CP CE1 CD1 1.3272 121.50 0.08 118.83 1.4038 -IC CZ NZ *CD2 HD2 1.4088 123.64 -179.72 115.15 1.0789 -IC CZ CE1 *CD1 HD1 1.4042 119.69 -179.90 120.71 1.0810 -IC CP CD1 *CE1 HE1 1.4077 118.83 179.98 120.81 1.0765 -IC NZ CE1 *CP CM 1.3272 121.50 179.95 121.15 1.4853 -IC CE1 CP CM HM1 1.4077 121.15 120.74 108.01 1.1094 -IC HM1 CD2 *CM HM2 1.1094 97.28 111.25 97.26 1.1094 -IC HM1 CD2 *CM HM3 1.1094 97.28 -124.39 129.99 1.1093 - - -PRES 4A2MPD 0.00 ! C8H9N2O Gamma-4-Amino-2-methyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---CE2 -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | | -GROUP ! C1 | C9 C14 C16 Me(CM) -ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ / -ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM CE2 CG2R61 0.180 ! C3 C5 C7 -ATOM HE2 HGR62 0.120 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM NZ NG2R60 -0.600 -GROUP ! 4A2MPD -ATOM CE1 CG2R61 0.300 -ATOM CM CG331 -0.270 -ATOM HM1 HGA3 0.090 -ATOM HM2 HGA3 0.090 -ATOM HM3 HGA3 0.090 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 CE2 NZ -BOND NZ CE1 CE1 CM CM HM1 CM HM2 CM HM3 -BOND CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5535 114.99 -47.53 117.29 1.3441 -IC CG CZ *NG HG 1.3441 129.75 -179.09 112.92 1.0149 -IC NG CC3 *CG OG 1.3441 117.29 -178.78 119.12 1.2283 -IC CC3 CG NG CZ 1.5032 117.29 -179.46 129.75 1.4176 -IC CG NG CZ CD2 1.3441 129.75 -11.88 125.49 1.4013 -IC NG CZ CD2 CE2 1.4176 125.49 178.88 118.08 1.3986 -IC CZ CD2 CE2 NZ 1.4013 118.08 -0.21 122.51 1.3287 -IC CD2 CE2 NZ CE1 1.3986 122.51 0.05 120.56 1.3285 -IC CE2 NZ CE1 CD1 1.3287 120.56 -0.23 121.12 1.4025 -IC CZ CE2 *CD2 HD2 1.4013 118.08 -179.53 120.08 1.0753 -IC CZ CE1 *CD1 HD1 1.4024 119.20 -179.99 120.55 1.0781 -IC NZ CD2 *CE2 HE2 1.3287 122.51 -179.90 122.11 1.0803 -IC NZ CD1 *CE1 CM 1.3285 121.12 179.43 121.32 1.4855 -IC CD1 CE1 CM HM1 1.4025 121.32 126.89 108.18 1.1092 -IC HM1 CE1 *CM HM2 1.1092 108.18 119.25 108.09 1.1089 -IC HM1 CE1 *CM HM3 1.1092 108.18 -120.30 109.96 1.1104 - - -PRES 4A2MPP 0.00 ! C17H17N2O3 Gamma-4-Amino-2-methyl Pyridine GA CDCA Amide (alpha protected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 ! CJ1--CK1 -GROUP ! // \\ -ATOM CC3 CG321 -0.18 ! OA1 CY CQ -ATOM HC3A HGA2 0.09 ! | / \ __ / -ATOM HC3B HGA2 0.09 ! O24 CA--OA2--CB CJ2--CK2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---CE2 -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ NZ -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | | -GROUP ! C1 | C9 C14 C16 Me(CM) -ATOM CD2 CG2R61 -0.115 ! / \|/ \ / \ / -ATOM HD2 HGR61 0.115 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM CE2 CG2R61 0.180 ! C3 C5 C7 -ATOM HE2 HGR62 0.120 ! / \ / \ / \ -GROUP ! HO C4 C6 OH -ATOM NZ NG2R60 -0.600 -GROUP ! 4A2MPP -ATOM CE1 CG2R61 0.300 -ATOM CM CG331 -0.270 -ATOM HM1 HGA3 0.090 -ATOM HM2 HGA3 0.090 -ATOM HM3 HGA3 0.090 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -GROUP -ATOM CC1 CG311 -0.01 -ATOM HC1 HGA1 0.09 -ATOM CA CG2O2 0.63 -ATOM OA1 OG2D1 -0.51 -ATOM OA2 OG302 -0.33 -ATOM CB CG321 -0.05 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 - -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 CD2 CE2 CE2 HE2 CE2 NZ -BOND NZ CE1 CE1 CM CM HM1 CM HM2 CM HM3 -BOND CE1 CD1 CD1 HD1 CD1 CZ -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CG CC3 NG OG - -IC CC1 CA OA2 CB 1.5239 109.11 -178.78 115.31 1.4471 -IC HC1 CC1 CA OA2 1.1142 106.36 -134.87 109.11 1.3428 -IC HB1 CB OA2 CA 1.1164 110.53 59.15 115.31 1.3428 -IC HB2 CB OA2 CA 1.1163 110.59 -59.31 115.31 1.3428 -IC CY CB OA2 CA 1.5039 113.58 179.93 115.31 1.3428 -IC CJ2 CY CB OA2 1.4046 120.25 -90.46 113.58 1.4471 -IC CJ1 CY CB OA2 1.4046 120.15 88.33 113.58 1.4471 -IC CJ1 CJ2 *CY CB 1.4046 119.59 178.79 120.25 1.5039 -IC CJ2 CY CB HB1 1.4046 120.25 32.06 107.40 1.1164 -IC CJ2 CY CB HB2 1.4046 120.25 146.97 107.35 1.1163 -IC CB CY CJ1 CK1 1.5039 120.15 -179.79 120.20 1.4015 -IC CB CY CJ2 CK2 1.5039 120.25 179.88 120.19 1.4014 -IC CY CJ1 CK1 CQ 1.4046 120.20 0.22 119.97 1.4011 -IC CJ1 CK1 CQ CK2 1.4015 119.97 0.48 120.05 1.4013 -IC CK1 CQ CK2 CJ2 1.4011 120.05 -0.38 119.98 1.4014 -IC CK1 CY *CJ1 HJ1 1.4015 120.20 -179.58 119.84 1.0799 -IC CK2 CY *CJ2 HJ2 1.4014 120.19 179.61 119.87 1.0801 -IC CQ CJ1 *CK1 HK1 1.4011 119.97 -179.63 120.04 1.0807 -IC CQ CJ2 *CK2 HK2 1.4013 119.98 179.84 119.99 1.0807 -IC CK1 CK2 *CQ HQ 1.4011 120.05 -179.99 119.97 1.0807 -IC CC2 CC3 CG NG 1.5519 114.50 13.96 116.90 1.3446 -IC CG CZ *NG HG 1.3446 129.24 179.51 114.07 0.9892 -IC NG CC3 *CG OG 1.3446 116.90 179.09 119.15 1.2233 -IC CC3 CG NG CZ 1.5018 116.90 -179.29 129.24 1.4197 -IC CG NG CZ CD2 1.3446 129.24 13.84 125.26 1.4018 -IC NG CZ CD2 CE2 1.4197 125.26 -179.01 118.17 1.3982 -IC CZ CD2 CE2 NZ 1.4018 118.17 0.19 121.97 1.3275 -IC CD2 CE2 NZ CE1 1.3982 121.97 0.25 121.39 1.3249 -IC CE2 NZ CE1 CD1 1.3275 121.39 -0.27 120.72 1.4039 -IC CZ CE2 *CD2 HD2 1.4018 118.17 179.45 119.73 1.0761 -IC CZ CE1 *CD1 HD1 1.4037 119.12 179.72 120.00 1.0760 -IC NZ CD2 *CE2 HE2 1.3275 121.97 -179.97 122.47 1.0810 -IC NZ CD1 *CE1 CM 1.3249 120.72 -179.86 121.70 1.4852 -IC CD1 CE1 CM HM1 1.4039 121.70 120.68 108.10 1.1099 -IC HM1 CE1 *CM HM2 1.1099 108.10 118.69 108.12 1.1099 -IC HM1 CE1 *CM HM3 1.1099 108.10 -120.64 110.47 1.1094 - - -PRES 3A6BPD 0.00 ! C7H6BrN2O Gamma-3-Amino-6-bromo Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP--BR -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CD2 CG2R61 0.120 ! / \|/ \ / \ / -ATOM HD2 HGR62 0.270 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM NZ NG2R60 -0.600 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 -0.080 ! HO C4 C6 OH -ATOM BR BRGR1 -0.100 -GROUP ! 3A6BPD -ATOM CE1 CG2R61 0.120 -ATOM HE1 HGR62 0.270 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 -BOND CD2 NZ NZ CP CP BR -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5540 115.24 -45.81 117.72 1.3410 -IC CG CZ *NG HG 1.3410 128.42 -179.30 113.55 1.0153 -IC NG CC3 *CG OG 1.3410 117.72 -179.06 119.68 1.2286 -IC CC3 CG NG CZ 1.5034 117.72 -178.25 128.42 1.4176 -IC CG NG CZ CD2 1.3410 128.42 -3.63 126.12 1.4068 -IC NG CZ CD2 NZ 1.4176 126.12 179.74 123.57 1.3372 -IC CZ CD2 NZ CP 1.4068 123.57 -0.57 119.25 1.3290 -IC CD2 NZ CP CE1 1.3372 119.25 0.00 122.25 1.4059 -IC NZ CP CE1 CD1 1.3290 122.25 0.26 118.39 1.4018 -IC CZ NZ *CD2 HD2 1.4068 123.57 -179.82 116.18 1.0787 -IC CZ CE1 *CD1 HD1 1.4032 119.66 -179.83 120.65 1.0797 -IC CP CD1 *CE1 HE1 1.4059 118.39 -179.97 121.47 1.0746 -IC NZ CE1 *CP BR 1.3290 122.25 179.86 118.80 1.9014 - - -PRES 3A5BPD 0.00 ! C7H6BrN2O Gamma-3-Amino-5-bromo Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 ! OA1 -ATOM HC3A HGA2 0.09 ! | -ATOM HC3B HGA2 0.09 ! O24 CA--OA2 -GROUP ! || | -ATOM CG CG2O1 0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -ATOM OG OG2D1 -0.52 ! | \ / \ / \ / \ / \ / \ // \\ -GROUP ! C12 Me18 C20 C23 NH CC2 CG CZ CP -ATOM NG NG2S1 -0.47 ! / \ | / || \ __ / -ATOM HG HGP1 0.33 ! C11 C13---C17 OG CD1--CE1 -ATOM CZ CG2R61 0.14 ! Me19 | | | | -GROUP ! C1 | C9 C14 C16 Br -ATOM CD2 CG2R61 0.180 ! / \|/ \ / \ / -ATOM HD2 HGR62 0.120 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM NZ NG2R60 -0.600 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CP CG2R61 0.120 ! HO C4 C6 OH -ATOM HP HGR62 0.270 -GROUP ! 3A5BPD -ATOM CE1 CG2R61 -0.080 -ATOM BR BRGR1 -0.100 -GROUP -ATOM CD1 CG2R61 -0.060 -ATOM HD1 HGR62 0.150 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 -BOND CD2 NZ NZ CP CP HP -BOND CP CE1 CE1 BR CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5539 114.93 -46.89 117.47 1.3414 -IC CG CZ *NG HG 1.3414 128.73 -179.59 113.40 1.0162 -IC NG CC3 *CG OG 1.3414 117.47 -179.17 119.56 1.2281 -IC CC3 CG NG CZ 1.5032 117.47 -179.42 128.73 1.4192 -IC CG NG CZ CD2 1.3414 128.73 -1.78 126.47 1.4101 -IC NG CZ CD2 NZ 1.4192 126.47 -179.99 124.16 1.3390 -IC CZ CD2 NZ CP 1.4101 124.16 -0.27 118.04 1.3323 -IC CD2 NZ CP CE1 1.3390 118.04 0.09 123.58 1.4040 -IC NZ CP CE1 CD1 1.3323 123.58 0.00 117.68 1.4046 -IC CZ NZ *CD2 HD2 1.4101 124.16 -179.81 114.91 1.0791 -IC CZ CE1 *CD1 HD1 1.4055 119.88 -179.96 120.93 1.0813 -IC CP CD1 *CE1 BR 1.4040 117.68 180.00 121.49 1.9030 -IC NZ CE1 *CP HP 1.3323 123.58 179.98 120.99 1.0802 - - -PRES 3CPD 0.00 ! C9H11N2O Gamma-3-Amide Pyridine Lysine CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM CG -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 -ATOM HC3B HGA2 0.09 -GROUP ! OA1 -ATOM CC4 CG321 -0.18 ! | -ATOM HC4A HGA2 0.09 ! O24 CA--OA2 OC -ATOM HC4B HGA2 0.09 ! || | || -GROUP ! OH Me21 C22 C24 CC1 CC3 CC5 CC CD2---NZ -ATOM CC5 CG321 -0.02 ! | \ / \ / \ / \ / \ / \ / \ // \\ -ATOM HC5A HGA2 0.09 ! C12 Me18 C20 C23 NH CC2 CC4 NG CZ CP -ATOM HC5B HGA2 0.09 ! / \ | / \ __ / -ATOM NG NG2S1 -0.47 ! C11 C13---C17 CD1--CE1 -ATOM HG HGP1 0.31 ! Me19 | | | -GROUP ! C1 | C9 C14 C16 -ATOM CC CG2O1 0.52 ! / \|/ \ / \ / -ATOM OC OG2D1 -0.52 ! C2 C10 C8 C15 -GROUP ! | | | -ATOM CZ CG2R61 0.00 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CD2 CG2R61 0.180 ! HO C4 C6 OH -ATOM HD2 HGR62 0.120 -GROUP ! 3CPD -ATOM NZ NG2R60 -0.600 -GROUP -ATOM CP CG2R61 0.180 -ATOM HP HGR62 0.120 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CC3 CC4 CC4 HC4A CC4 HC4B CC4 CC5 -BOND CC5 HC5A CC5 HC5B CC5 NG NG HG -BOND NG CC CC OC CC CZ -BOND CZ CD2 CD2 HD2 CD2 NZ NZ CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -IMPR CC CZ NG OC - -IC CC1 CC2 CC3 CC4 1.5507 114.34 180.00 115.13 1.5423 -IC CC2 CC3 CC4 HC4A 1.5420 115.13 47.51 110.26 1.1108 -IC HC4A CC3 *CC4 HC4B 1.1108 110.26 116.79 107.05 1.1139 -IC CC2 CC3 CC4 CC5 1.5420 115.13 -77.09 115.20 1.5407 -IC CC3 CC4 CC5 HC5A 1.5423 115.20 -159.28 108.95 1.1153 -IC HC5A NG *CC5 HC5B 1.1153 110.83 -116.80 108.42 1.1148 -IC CC3 CC4 CC5 NG 1.5423 115.20 76.82 113.35 1.4396 -IC CC4 CC5 NG CC 1.5407 113.35 94.14 123.08 1.3465 -IC CC5 CC *NG HG 1.4396 123.08 180.00 123.02 1.0168 -IC CC5 NG CC CZ 1.4396 123.08 -179.48 120.02 1.4949 -IC NG CZ *CC OC 1.3465 120.02 -179.84 119.11 1.2317 -IC NG CC CZ CD2 1.3465 120.02 -0.44 123.04 1.4096 -IC CC CZ CD2 NZ 1.4949 123.04 179.89 122.97 1.3360 -IC CZ CD2 NZ CP 1.4096 122.97 -0.08 119.87 1.3266 -IC CD2 NZ CP CE1 1.3360 119.87 0.09 122.66 1.4001 -IC NZ CP CE1 CD1 1.3266 122.66 -0.04 117.99 1.4032 -IC CZ NZ *CD2 HD2 1.4096 122.97 -179.95 114.38 1.0801 -IC CZ CE1 *CD1 HD1 1.4162 119.80 -179.92 119.66 1.0810 -IC NZ CE1 *CP HP 1.3266 122.66 -179.97 122.30 1.0805 -IC CP CD1 *CE1 HE1 1.4001 117.99 179.95 121.24 1.0773 - -PRES 3A26PD 0.60 ! C4H6 Gamma-3-Amino-2,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! 1st patch Glutamic Acid CDCA Amide (GA); 2nd patch 3APD *** double patch *** -DELETE ATOM HD2 -DELETE ATOM HP -ATOM CD2 CG2R61 0.300 ! CM2 -ATOM CM1 CG331 -0.270 ! | -ATOM HM11 HGA3 0.090 ! NG CD2---NZ -ATOM HM12 HGA3 0.090 ! / \ // \\ -ATOM HM13 HGA3 0.090 ! -----CGP CZ CP--CM2 -ATOM CP CG2R61 0.300 ! || \ __ / -ATOM CM2 CG331 -0.270 ! OGP CD1--CE1 -ATOM HM21 HGA3 0.090 -ATOM HM22 HGA3 0.090 -ATOM HM23 HGA3 0.090 -BOND CD2 CM1 CM1 HM11 CM1 HM12 CM1 HM13 -BOND CP CM2 CM2 HM21 CM2 HM22 CM2 HM23 -IC CZ NZ *CD2 CM1 1.4232 120.79 -176.99 115.58 1.4943 -IC CZ CD2 CM1 HM11 1.4232 123.56 83.84 108.07 1.1092 -IC HM11 CD2 *CM1 HM12 1.1092 108.07 119.91 109.35 1.1096 -IC HM11 CD2 *CM1 HM13 1.1092 108.07 -119.82 109.06 1.1094 -IC NZ CE1 *CP CM2 1.3247 120.93 -179.02 120.29 1.4852 -IC NZ CP CM2 HM21 1.3247 118.78 121.68 108.66 1.1090 -IC HM21 CP *CM2 HM22 1.1090 108.66 120.57 108.58 1.1091 -IC HM21 CP *CM2 HM23 1.1090 108.66 -119.74 108.92 1.1105 - - -PRES 3A46PD 0.00 ! C9H11N2O Gamma-3-Amino-4,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 ! OA1 -ATOM HC3B HGA2 0.09 ! | -GROUP ! O24 CA--OA2 -ATOM CG CG2O1 0.52 ! || | -ATOM OG OG2D1 -0.52 ! OH Me21 C22 C24 CC1 CC3 NG CD2---NZ -GROUP ! | \ / \ / \ / \ / \ / \ // \\ -ATOM NG NG2S1 -0.47 ! C12 Me18 C20 C23 NH CC2 CG CZ CP--CM2 -ATOM HG HGP1 0.33 ! / \ | / || \ __ / -ATOM CZ CG2R61 0.14 ! C11 C13---C17 OG CD1--CE1 -GROUP ! Me19 | | | | -ATOM CD2 CG2R61 0.180 ! C1 | C9 C14 C16 CM1 -ATOM HD2 HGR62 0.120 ! / \|/ \ / \ / -GROUP ! C2 C10 C8 C15 -ATOM NZ NG2R60 -0.600 ! | | | -GROUP ! C3 C5 C7 -ATOM CP CG2R61 0.300 ! / \ / \ / \ -ATOM CM2 CG331 -0.270 ! HO C4 C6 OH -ATOM HM21 HGA3 0.090 -ATOM HM22 HGA3 0.090 -ATOM HM23 HGA3 0.090 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR62 0.115 -GROUP -ATOM CD1 CG2R61 0.000 -ATOM CM1 CG331 -0.270 -ATOM HM11 HGA3 0.090 -ATOM HM12 HGA3 0.090 -ATOM HM13 HGA3 0.090 - -BOND CG OG CG NG NG HG NG CZ -BOND CZ CD2 CD2 HD2 -BOND CD2 NZ NZ CP CP CM2 CM2 HM21 CM2 HM22 CM2 HM23 -BOND CP CE1 CE1 HE1 CE1 CD1 -BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 -BOND CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5525 114.68 -48.50 118.09 1.3462 -IC CG CZ *NG HG 1.3462 126.53 -178.06 115.39 1.0163 -IC NG CC3 *CG OG 1.3462 118.09 -179.48 119.24 1.2283 -IC CC3 CG NG CZ 1.5020 118.09 -178.28 126.53 1.4265 -IC CG NG CZ CD2 1.3462 126.53 26.25 123.98 1.4099 -IC NG CZ CD2 NZ 1.4265 123.98 -179.65 124.10 1.3349 -IC CZ CD2 NZ CP 1.4099 124.10 1.50 119.63 1.3248 -IC CD2 NZ CP CE1 1.3349 119.63 0.31 121.47 1.4025 -IC NZ CP CE1 CD1 1.3248 121.47 -0.57 119.67 1.4057 -IC CP CD1 *CE1 HE1 1.4025 119.67 -179.96 120.27 1.0763 -IC CZ NZ *CD2 HD2 1.4099 124.10 178.82 115.20 1.0797 -IC CZ CE1 *CD1 CM1 1.4153 118.74 -179.91 118.59 1.5010 -IC CZ CD1 CM1 HM11 1.4153 122.67 42.43 109.65 1.1117 -IC HM11 CD1 *CM1 HM12 1.1117 109.65 120.69 110.64 1.1101 -IC HM11 CD1 *CM1 HM13 1.1117 109.65 -118.88 108.52 1.1122 -IC NZ CE1 *CP CM2 1.3248 121.47 -179.55 119.98 1.4855 -IC NZ CP CM2 HM21 1.3248 118.55 120.51 108.65 1.1091 -IC HM21 CP *CM2 HM22 1.1091 108.65 120.62 108.66 1.1090 -IC HM21 CP *CM2 HM23 1.1091 108.65 -119.67 108.93 1.1106 - - -PRES 2A46PD 0.30 ! C4H6 Gamma-2-Amino 4,6-dimethyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! double patch -! 1st patch Glutamic Acid CDCA Amide (GA); 2nd patch 2APD -DELETE ATOM HE1 -DELETE ATOM HE2 ! CM2 -ATOM CE1 CG2R61 0.000 ! | -ATOM CM1 CG331 -0.270 ! NG NZ---CE2 -ATOM HM11 HGA3 0.090 ! / \ // \\ -ATOM HM12 HGA3 0.090 ! ----CG CZ CP -ATOM HM13 HGA3 0.090 ! || \ __ / -ATOM CE2 CG2R61 0.300 ! OG CD1--CE1 -ATOM CM2 CG331 -0.270 ! | -ATOM HM21 HGA3 0.090 ! CM1 -ATOM HM22 HGA3 0.090 -ATOM HM23 HGA3 0.090 -BOND CE1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 -BOND CE2 CM2 CM2 HM21 CM2 HM22 CM2 HM23 -IC CD1 CP *CE1 CM1 1.4049 118.22 -179.92 120.32 1.4954 -IC CD1 CE1 CM1 HM11 1.4049 121.46 120.27 108.89 1.1107 -IC HM11 CE1 *CM1 HM12 1.1107 108.89 120.08 108.88 1.1108 -IC HM11 CE1 *CM1 HM13 1.1107 108.89 -119.97 109.96 1.1118 -IC CP NZ *CE2 CM2 1.4031 120.54 -179.86 117.53 1.4848 -IC CP CE2 CM2 HM21 1.4031 121.92 122.41 108.06 1.1100 -IC HM21 CE2 *CM2 HM22 1.1100 108.06 118.55 108.05 1.1099 -IC HM21 CE2 *CM2 HM23 1.1100 108.06 -120.69 110.40 1.1091 - - -PRES 2AEPD 0.00 ! C9H11N2O Gamma-2-Aminoehtyl Pyridine GA CDCA Amide (alpha deprotected), cacha -! core residue Glutamic Acid CDCA Amide (GA) -DELETE ATOM OG1 -DELETE ATOM OG2 -GROUP -ATOM CC3 CG321 -0.18 -ATOM HC3A HGA2 0.09 ! OA1 -ATOM HC3B HGA2 0.09 ! | -GROUP ! O24 CA--OA2 -ATOM CG CG2O1 0.52 ! || | -ATOM OG OG2D1 -0.52 ! OH Me21 C22 C24 CC1 CM3 NG CM2 NZ---CE2 -GROUP ! | \ / \ / \ / \ / \ / \ / \ // \\ -ATOM NG NG2S1 -0.47 ! C12 Me18 C20 C23 NH CC2 CG CM1 CZ CP -ATOM HG HGP1 0.33 ! / \ | / || \ __ / -ATOM CM1 CG321 -0.04 ! C11 C13---C17 OG CD1--CE1 -ATOM HM11 HGA2 0.09 ! Me19 | | | -ATOM HM12 HGA2 0.09 ! C1 | C9 C14 C16 -GROUP ! / \|/ \ / \ / -ATOM CM2 CG321 -0.18 ! C2 C10 C8 C15 -ATOM HM21 HGA2 0.09 ! | | | -ATOM HM22 HGA2 0.09 ! C3 C5 C7 -GROUP ! / \ / \ / \ -ATOM CZ CG2R61 0.300 ! HO C4 C6 OH -GROUP -ATOM NZ NG2R60 -0.600 -GROUP -ATOM CE2 CG2R61 0.180 -ATOM HE2 HGR62 0.120 -GROUP -ATOM CP CG2R61 -0.115 -ATOM HP HGR61 0.115 -GROUP -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 - -BOND CG OG CG NG NG HG NG CM1 -BOND CM1 HM11 CM1 HM12 CM1 CM2 CM2 HM21 CM2 HM22 -BOND CM2 CZ CZ NZ NZ CE2 CE2 HE2 CE2 CP CP HP -BOND CP CE1 CE1 HE1 CE1 CD1 CD1 HD1 CD1 CZ -IMPR CG CC3 NG OG - -IC CC2 CC3 CG NG 1.5538 114.55 -50.29 117.81 1.3379 -IC CG CZ *NG HG 1.3379 146.97 179.36 93.64 1.0168 -IC NG CC3 *CG OG 1.3379 117.81 -179.31 120.32 1.2286 -IC CC3 CG NG CM1 1.5026 117.81 178.60 123.77 1.4341 -IC CG NG CM1 CM2 1.3379 123.77 166.12 110.08 1.5334 -IC NG CM2 *CM1 HM11 1.4341 110.08 121.55 109.20 1.1164 -IC HM11 CM2 *CM1 HM12 1.1164 109.20 118.53 110.55 1.1139 -IC NG CM1 CM2 CZ 1.4341 110.08 170.36 110.71 1.4960 -IC CZ CM1 *CM2 HM21 1.4960 110.71 120.16 110.22 1.1105 -IC HM21 CM1 *CM2 HM22 1.1105 110.22 119.17 110.33 1.1120 -IC CM1 CM2 CZ CD1 1.5334 110.71 -84.87 118.37 1.4085 -IC CM2 CZ CD1 CE1 1.4960 118.37 179.16 118.99 1.4033 -IC CZ CD1 CE1 CP 1.4085 118.99 -0.20 118.79 1.4032 -IC CD1 CE1 CP CE2 1.4033 118.79 -0.01 118.33 1.4035 -IC CE1 CP CE2 NZ 1.4032 118.33 -0.05 121.73 1.3296 -IC CZ CE1 *CD1 HD1 1.4085 118.99 -179.95 121.31 1.0780 -IC CD1 CP *CE1 HE1 1.4033 118.79 179.91 120.78 1.0797 -IC CE1 CE2 *CP HP 1.4032 118.33 179.95 120.52 1.0774 -IC CP NZ *CE2 HE2 1.4035 121.73 179.81 117.68 1.0828 - -PRES 2A3HPD 0.00 ! CHO 2-Amino 3-Hydroxy Pyridine CDCA Amide (alpha deprotected), cacha -! core residue GA and it is the second patch to 2APD (use of double patch) - ! NG NZ---CE2 -DELETE ATOM HD1 ! / \ // \\ -GROUP ! ----CG CZ CP -ATOM CD1 CG2R61 0.110 ! || \ __ / -ATOM OD1 OG311 -0.530 ! OG CD1--CE1 -ATOM HOD1 HGP1 0.420 ! | -BOND CD1 OD1 OD1 HOD1 ! OD1 -IC CZ CE1 *CD1 OD1 1.4299 117.44 -179.97 114.67 1.4209 -IC CZ CD1 OD1 HOD1 1.4299 127.89 0.53 106.95 0.9786 - -PRES 2MBD 0.00 ! C2H3 Gamma 2-methyl amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD - -DELETE ATOM HD1 ! CM--CD1--CE1 -ATOM CD1 CG2R61 0.000 ! // \ -ATOM CM CG331 -0.270 !--CG--NG--CZ CP -ATOM HM1 HGA3 0.090 ! || \ __ // -ATOM HM2 HGA3 0.090 ! OG CD2--CE2 -ATOM HM3 HGA3 0.090 -BOND CD1 CM CM HM1 CM HM2 CM HM3 -IC CZ CE1 *CD1 CM 1.4134 118.69 -178.93 119.09 1.5058 -IC CZ CD1 CM HM1 2.8050 42.16 78.76 114.26 1.1110 -IC HM1 CD1 *CM HM2 1.1110 114.26 112.67 91.29 1.1100 -IC HM1 CD1 *CM HM3 1.1110 114.26 -133.69 120.46 1.1114 - - -PRES 3MBD 0.00 ! C2H3 Gamma 3-methyl amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD - -DELETE ATOM HE1 ! CD1--CE1--CM -ATOM CE1 CG2R61 0.000 ! // \ -ATOM CM CG331 -0.270 !--CG--NG--CZ CP -ATOM HM1 HGA3 0.090 ! || \ __ // -ATOM HM2 HGA3 0.090 ! OG CD2--CE2 -ATOM HM3 HGA3 0.090 -BOND CE1 CM CM HM1 CM HM2 CM HM3 - -IC CD1 CP *CE1 CM 1.4042 119.12 -179.98 121.22 1.4967 -IC CD1 CE1 CM HM1 1.4042 119.66 58.53 108.62 1.1109 -IC HM1 CE1 *CM HM2 1.1109 121.07 108.19 81.88 1.1106 -IC HM1 CE1 *CM HM3 1.1109 121.07 -143.61 119.97 1.1108 - - -PRES 4MBD 0.00 ! C2H3 Gamma 4-methyl amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HP ! CD1--CE1 -ATOM CP CG2R61 0.000 ! // \ -ATOM CM CG331 -0.270 !--CG--NG--CZ CP--CM -ATOM HM1 HGA3 0.090 ! || \ __ // -ATOM HM2 HGA3 0.090 ! OG CD2--CE2 -ATOM HM3 HGA3 0.090 -BOND CP CM CM HM1 CM HM2 CM HM3 -IC CE1 CE2 *CP CM 1.4027 118.99 179.94 120.96 1.4962 -IC CE1 CP CM HM1 1.4027 120.05 60.06 108.73 1.1106 -IC HM1 CP *CM HM2 1.1106 108.73 120.04 109.93 1.1111 -IC HM1 CP *CM HM3 1.1106 108.73 -119.90 108.74 1.1106 - -PRES 2XBD -1.00 ! C2O2 Gamma 2-carboxy phenyl GA CDCA amide, cacha -! To be patched with residue GABD - ! OG CD1--CE1 -DELETE ATOM HD2 ! || // \\ -ATOM CD2 CG2R61 -0.100 ! | CG--NG--CZ CP -ATOM CX CG2O3 0.620 ! |\ / HG \ __ / -ATOM OX1 OG2D2 -0.760 ! CC3 CD2--CE2 -ATOM OX2 OG2D2 -0.760 ! | - ! (-0.5)OX1--CX--OX2(-0.5) -BOND CD2 CX CX OX1 CX OX2 -IMPR CX OX1 OX2 CD2 -IC CZ CE2 *CD2 CX 1.4234 118.49 179.85 118.42 1.5417 -IC CZ CD2 CX OX1 1.4234 123.10 90.24 120.07 1.2614 -IC OX1 CD2 *CX OX2 1.2614 120.07 178.02 118.47 1.2663 - - -PRES 3XBD -1.00 ! C2O2 Gamma 3-carboxy phenyl GA CDCA amide, cacha -! To be patched with residue GABD - ! (-0.5)OX1--CX--OX1(-0.5) -DELETE ATOM HE1 ! | -ATOM CE1 CG2R61 -0.100 ! OG CD1--CE1 -ATOM CX CG2O3 0.620 ! || // \\ -ATOM OX1 OG2D2 -0.760 ! | CG--NG--CZ CP -ATOM OX2 OG2D2 -0.760 ! |\ / HG \ __ / - ! CC3 CD2--CE2 -BOND CE1 CX CX OX1 CX OX2 -IMPR CX OX1 OX2 CE1 -IC CD1 CP *CE1 CX 1.4121 118.22 -175.98 121.14 1.5400 -IC CD1 CE1 CX OX1 1.4121 120.51 3.27 118.27 1.2608 -IC OX1 CE1 *CX OX2 1.2608 118.27 -167.99 118.42 1.2655 - - -PRES 4XBD -1.00 ! C2O2 Gamma 4-carboxy phenyl GA CDCA amide, cacha -! To be patched with residue GABD -DELETE ATOM HP ! OG CD1--CE1 OX1(-0.5) -ATOM CP CG2R61 -0.100 ! || // \\ / -ATOM CX CG2O3 0.620 ! | CG--NG--CZ CP--CX -ATOM OX1 OG2D2 -0.760 ! |\ / HG \ __ / \ -ATOM OX2 OG2D2 -0.760 ! CC3 CD2--CE2 OX2(-0.5) -BOND CP CX CX OX1 CX OX2 -IMPR CX OX1 OX2 CP -IC CE1 CE2 *CP CX 1.4118 118.05 179.99 120.66 1.5407 -IC CE1 CP CX OX1 1.4118 121.29 0.02 118.88 1.2647 -IC OX1 CP *CX OX2 1.2647 118.88 179.99 118.86 1.2643 - -PRES 4XEBD -0.86 ! C9H8O2 Gamma 4-carboxy ethyl phenyl GA CDCA amide, cacha -! To be patched with residue GABD -DELETE ATOM CZ -DELETE ATOM CD1 -DELETE ATOM HD1 -DELETE ATOM CE1 ! OG CJ1--CK1 OX1(-0.5) -DELETE ATOM HE1 ! || // \\ / -DELETE ATOM CD2 ! CG--NG--CM1--CM2--CY CQ--CX -DELETE ATOM HD2 ! / HG \ __ / \ -DELETE ATOM CE2 ! CC3 CJ2--CK2 OX2(-0.5) -DELETE ATOM HE2 -DELETE ATOM CP -DELETE ATOM HP -ATOM CM1 CG321 -0.04 -ATOM HM11 HGA2 0.09 -ATOM HM12 HGA2 0.09 -ATOM CM2 CG321 -0.18 -ATOM HM21 HGA2 0.09 -ATOM HM22 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.000 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CQ CG2R61 -0.100 -ATOM CX CG2O3 0.620 -ATOM OX1 OG2D2 -0.760 -ATOM OX2 OG2D2 -0.760 -BOND NG CM1 CM1 HM11 CM1 HM12 CM1 CM2 -BOND CM2 HM21 CM2 HM22 CM2 CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CQ CX CX OX1 CX OX2 -IMPR CX OX1 OX2 CQ -IC CC3 CG NG CM1 1.4988 116.82 -179.37 123.36 1.4381 -IC CG NG CM1 CM2 1.3386 123.36 -179.46 111.10 1.5340 -IC NG CM2 *CM1 HM11 1.4381 111.10 121.09 109.49 1.1152 -IC HM11 CM2 *CM1 HM12 1.1152 109.49 117.77 109.51 1.1153 -IC NG CM1 CM2 CY 1.4381 111.10 179.82 110.46 1.5095 -IC CM1 CY *CM2 HM21 1.5340 110.46 121.17 109.19 1.1118 -IC HM21 CY *CM2 HM22 1.1118 109.19 117.66 109.24 1.1120 -IC CM1 CM2 CY CJ1 1.5340 110.46 90.37 120.27 1.4016 -IC CM2 CY CJ1 CK1 1.5095 120.27 179.91 120.28 1.4008 -IC CY CJ1 CK1 CQ 1.4016 120.28 0.12 121.07 1.4150 -IC CJ1 CK1 CQ CK2 1.4008 121.07 0.22 117.79 1.4150 -IC CK1 CQ CK2 CJ2 1.4150 117.79 -0.22 121.07 1.4007 -IC CK1 CY *CJ1 HJ1 1.4008 120.28 -179.90 119.73 1.0789 -IC CK2 CY *CJ2 HJ2 1.4007 120.28 179.91 119.73 1.0788 -IC CQ CJ1 *CK1 HK1 1.4150 121.07 -179.94 119.81 1.0809 -IC CQ CJ2 *CK2 HK2 1.4150 121.07 179.95 119.81 1.0809 -IC CK1 CK2 *CQ CX 1.4150 117.79 179.95 121.10 1.5435 -IC CK1 CQ CX OX1 1.4150 121.11 0.13 116.99 1.2633 -IC OX1 CQ *CX OX2 1.2633 116.99 179.67 116.99 1.2633 - -PRES 3XBP -1.00 ! C11H8O4 Alpha benzyl, Gamma 3-carboxy phenyl GA CDCA amide, cacha -! To be patched with residue GABD -DELETE ATOM HE1 ! OG CD1--CE1--CX--OX1(-0.5) -ATOM CE1 CG2R61 -0.100 ! || // \\ \ -ATOM CX CG2O3 0.620 ! CG--NG--CZ CP \ -ATOM OX1 OG2D2 -0.760 ! / HG \ __ / OX2(-0.5) -ATOM OX2 OG2D2 -0.760 ! CC3 CD2--CE2 -GROUP ! \ -ATOM CC1 CG311 -0.01 ! CC2 CJ1--CK1 -ATOM HC1 HGA1 0.09 ! / // \\ -ATOM CA CG2O2 0.63 !-CC1--CA--OA2--CB--CY CQ -ATOM OA1 OG2D1 -0.51 ! | \ __ / -ATOM OA2 OG302 -0.33 ! OA1 CJ2--CK2 -ATOM CB CG321 -0.05 -ATOM HB1 HGA2 0.09 -ATOM HB2 HGA2 0.09 -GROUP -ATOM CY CG2R61 0.00 -ATOM CJ1 CG2R61 -0.115 -ATOM HJ1 HGR61 0.115 -ATOM CJ2 CG2R61 -0.115 -ATOM HJ2 HGR61 0.115 -ATOM CK1 CG2R61 -0.115 -ATOM HK1 HGR61 0.115 -ATOM CK2 CG2R61 -0.115 -ATOM HK2 HGR61 0.115 -ATOM CQ CG2R61 -0.115 -ATOM HQ HGR61 0.115 -BOND OA2 CB -BOND CB HB1 CB HB2 CB CY -BOND CY CJ1 CJ1 HJ1 CJ1 CK1 CK1 HK1 CK1 CQ CQ HQ -BOND CQ CK2 CK2 HK2 CK2 CJ2 CJ2 HJ2 CJ2 CY -BOND CE1 CX CX OX1 CX OX2 -DELETE IMPR CA OA2 OA1 CC1 -IMPR CA CC1 OA1 OA2 -IMPR CX OX1 OX2 CE1 -IC CC1 CA OA2 CB 1.5612 110.02 -169.48 113.80 1.4482 -IC HC1 CC1 CA OA2 1.1143 105.31 -138.17 110.02 1.3340 -IC HB1 CB OA2 CA 1.1146 109.13 70.79 113.80 1.3340 -IC HB2 CB OA2 CA 1.1139 110.51 -47.32 113.80 1.3340 -IC CY CB OA2 CA 1.5046 115.25 -167.09 113.80 1.3340 -IC CJ2 CY CB OA2 1.4041 119.47 52.44 115.25 1.4482 -IC CJ1 CY CB OA2 1.4047 120.95 -131.01 115.25 1.4482 -IC CJ1 CJ2 *CY CB 1.4047 119.49 176.60 119.47 1.5046 -IC CJ2 CY CB HB1 1.4041 119.47 174.99 108.34 1.1146 -IC CJ2 CY CB HB2 1.4041 119.47 -69.92 105.73 1.1139 -IC CB CY CJ1 CK1 1.5046 120.95 -176.57 120.28 1.4011 -IC CB CY CJ2 CK2 1.5046 119.47 176.36 120.27 1.4016 -IC CY CJ1 CK1 CQ 1.4047 120.28 0.43 119.97 1.4012 -IC CJ1 CK1 CQ CK2 1.4011 119.97 -0.59 120.02 1.4013 -IC CK1 CQ CK2 CJ2 1.4012 120.02 0.33 119.97 1.4016 -IC CK1 CY *CJ1 HJ1 1.4011 120.28 179.19 120.09 1.0813 -IC CK2 CY *CJ2 HJ2 1.4016 120.27 -179.48 119.40 1.0795 -IC CQ CJ1 *CK1 HK1 1.4012 119.97 179.04 119.50 1.0814 -IC CQ CJ2 *CK2 HK2 1.4013 119.97 -179.73 120.01 1.0798 -IC CK1 CK2 *CQ HQ 1.4012 120.02 -179.42 120.05 1.0805 -IC CD1 CP *CE1 CX 1.4130 117.96 -179.80 121.26 1.5397 -IC CD1 CE1 CX OX1 1.4130 120.79 0.27 116.51 1.2620 -IC OX1 CE1 *CX OX2 1.2620 116.51 -179.55 116.84 1.2610 - -PRES 2AMFD 0.00 ! C2H3O Gamma-2-Amino Phenyl methyl ether GA CDCA Amide, cacha -! patch combination: -! core residue GABD -DELETE ATOM HD1 -GROUP -ATOM CD1 CG2R61 0.11 ! OG CD2--CE2 -ATOM OD OG301 -0.54 ! || // \\ -ATOM CM CG331 0.16 ! --CG--NG--CZ CP -ATOM HM1 HGA3 0.09 ! \ __ / -ATOM HM2 HGA3 0.09 ! CM--OD--CD1--CE1 -ATOM HM3 HGA3 0.09 -BOND CD1 OD OD CM CM HM1 CM HM2 CM HM3 -IC NG CZ CD1 OD 1.4205 124.52 -3.45 121.25 1.4058 -IC CZ CD1 OD CM 1.4163 121.25 115.89 111.85 1.4241 -IC CD1 OD CM HM1 1.4058 111.85 -165.29 108.54 1.1105 -IC HM1 OD *CM HM2 1.1105 108.54 118.63 111.53 1.1137 -IC HM1 OD *CM HM3 1.1105 108.54 -119.19 110.77 1.1105 - - -PRES 3AMFD 0.00 ! C2H3O Gamma-3-Amino Phenyl methyl ether GA CDCA Amide, cacha -! patch combination: -! core residue GABD -DELETE ATOM HE1 -GROUP -ATOM CE1 CG2R61 0.11 ! OG CD2--CE2 -ATOM OE OG301 -0.54 ! || // \\ -ATOM CM CG331 0.16 ! --CG--NG--CZ CP -ATOM HM1 HGA3 0.09 ! \ __ / -ATOM HM2 HGA3 0.09 ! CD1--CE1--OE--CM -ATOM HM3 HGA3 0.09 -BOND CE1 OE OE CM CM HM1 CM HM2 CM HM3 -IC CZ CD1 CE1 OE 1.4015 120.67 -179.85 123.17 1.4121 -IC CD1 CE1 OE CM 1.4124 123.17 4.14 116.52 1.4248 -IC CE1 OE CM HM1 1.4121 116.52 -63.56 110.72 1.1124 -IC HM1 OE *CM HM2 1.1124 110.72 122.02 110.86 1.1128 -IC HM1 OE *CM HM3 1.1124 110.72 -118.94 108.92 1.1105 - - -PRES 4AMFD 0.00 ! C2H3O Gamma-4-Amino Phenyl methyl ether GA CDCA Amide, cacha -! patch combination: -! core residue GABD -DELETE ATOM HP -GROUP -ATOM CP CG2R61 0.11 ! OG CD2--CE2 -ATOM OP OG301 -0.54 ! || // \\ -ATOM CM CG331 0.16 ! --CG--NG--CZ CP--OP--CM -ATOM HM1 HGA3 0.09 ! \ __ / -ATOM HM2 HGA3 0.09 ! CD1--CE1 -ATOM HM3 HGA3 0.09 -BOND CP OP OP CM CM HM1 CM HM2 CM HM3 -IC CD1 CE1 CP OP 1.4032 120.95 -179.94 117.95 1.4118 -IC CE1 CP OP CM 1.3994 117.95 179.23 116.73 1.4232 -IC CE1 OP CM HM1 2.4090 147.60 62.27 110.73 1.1123 -IC HM1 OP *CM HM2 1.1123 110.73 118.86 108.79 1.1108 -IC HM1 OP *CM HM3 1.1123 110.73 -122.28 110.75 1.1123 - -PRES 26MD 0.00 ! C4H6 Gamma 2,6-dimethyl amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HD2 -DELETE ATOM HD1 ! CM1--CD1--CE1 -ATOM CD1 CG2R61 0.000 ! // \ -ATOM CM1 CG331 -0.270 !--CG--NG--CZ CP -ATOM HM11 HGA3 0.090 ! || \ __ // -ATOM HM12 HGA3 0.090 ! OG CM2--CD2--CE2 -ATOM HM13 HGA3 0.090 -ATOM CD2 CG2R61 0.000 -ATOM CM2 CG331 -0.270 -ATOM HM21 HGA3 0.090 -ATOM HM22 HGA3 0.090 -ATOM HM23 HGA3 0.090 -BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 -BOND CD2 CM2 CM2 HM21 CM2 HM22 CM2 HM23 -IC CZ CE1 *CD1 CM1 1.4107 119.12 -179.77 120.02 1.5047 -IC CZ CD1 CM1 HM11 1.4107 120.86 60.39 108.71 1.1110 -IC HM11 CD1 *CM1 HM12 1.1110 108.71 120.79 110.66 1.1098 -IC HM11 CD1 *CM1 HM13 1.1110 108.71 -118.95 108.53 1.1134 -IC CZ CE2 *CD2 CM2 1.4123 118.93 179.40 119.49 1.5054 -IC CZ CD2 CM2 HM21 1.4123 121.57 52.53 108.64 1.1123 -IC HM21 CD2 *CM2 HM22 1.1123 108.64 120.32 110.67 1.1099 -IC HM21 CD2 *CM2 HM23 1.1123 108.64 -119.01 108.44 1.1111 - -PRES 23MD 0.00 ! C4H6 Gamma 2,3-dimethyl amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HE1 -DELETE ATOM HD1 ! CM1--CD1--CE1--CM2 -ATOM CD1 CG2R61 0.000 ! // \ -ATOM CM1 CG331 -0.270 ! --CG--NG--CZ CP -ATOM HM11 HGA3 0.090 ! || \ __ // -ATOM HM12 HGA3 0.090 ! OG CD2--CE2 -ATOM HM13 HGA3 0.090 -ATOM CE1 CG2R61 0.000 -ATOM CM2 CG331 -0.270 -ATOM HM21 HGA3 0.090 -ATOM HM22 HGA3 0.090 -ATOM HM23 HGA3 0.090 -BOND CD1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 -BOND CE1 CM2 CM2 HM21 CM2 HM22 CM2 HM23 -IC CZ CE1 *CD1 CM1 1.4167 118.80 -179.20 119.49 1.5148 -IC CZ CD1 CM1 HM11 1.4167 121.71 95.98 108.42 1.1105 -IC HM11 CD1 *CM1 HM12 1.1105 108.42 121.46 110.56 1.1094 -IC HM11 CD1 *CM1 HM13 1.1105 108.42 -119.35 109.76 1.1108 -IC CD1 CP *CE1 CM2 1.4202 119.81 -179.88 118.34 1.5043 -IC CD1 CE1 CM2 HM21 1.4202 121.85 48.66 109.10 1.1108 -IC HM21 CE1 *CM2 HM22 1.1108 109.10 119.76 110.41 1.1118 -IC HM21 CE1 *CM2 HM23 1.1108 109.10 -120.08 108.64 1.1104 - -PRES 3CBD 0.00 ! C3H2Cl Gamma 3-Chloro amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HE1 -ATOM CD1 CG2R61 -0.100 ! CD1--CE1--CL -ATOM HD1 HGR62 0.150 ! // \ -ATOM CE1 CG2R61 0.030 ! --CG--NG--CZ CP -ATOM CL CLGR1 -0.130 ! || \ __ // -ATOM CP CG2R61 -0.100 ! OG CD2--CE2 -ATOM HP HGR62 0.150 -BOND CE1 CL -IC CP CD1 *CE1 CL 1.4002 119.96 179.97 120.18 1.7396 - -PRES 4CBD 0.00 ! C3H2Cl Gamma 4-Chloro amino benzene glutamic acid CDCA amide, cacha -!To be patched with residue GABD -DELETE ATOM HP -ATOM CE1 CG2R61 -0.100 ! CD1--CE1 -ATOM HE1 HGR62 0.150 ! // \ -ATOM CP CG2R61 0.030 ! --CG--NG--CZ CP--CL -ATOM CL CLGR1 -0.130 ! || \ __ // -ATOM CE2 CG2R61 -0.100 ! OG CD2--CE2 -ATOM HE2 HGR62 0.150 -BOND CP CL -IC CE1 CE2 *CP CL 1.3996 119.90 -179.82 120.09 1.7397 - -PRES 24MFD 0.00 ! C4H6O2 Gamma-2,4 Dimethoxy amino benzene GA CDCA Amide, cacha -! patch core residue GABD -DELETE ATOM HD1 -DELETE ATOM HP ! OG CD2--CE2 -GROUP ! || // \\ -ATOM CD1 CG2R61 0.11 ! --CG--NG--CZ CP--OP--CN -ATOM OD OG301 -0.54 ! \ __ / -ATOM CM CG331 0.16 ! CM--OD--CD1--CE1 -ATOM HM1 HGA3 0.09 -ATOM HM2 HGA3 0.09 -ATOM HM3 HGA3 0.09 -ATOM CP CG2R61 0.11 -ATOM OP OG301 -0.54 -ATOM CN CG331 0.16 -ATOM HN1 HGA3 0.09 -ATOM HN2 HGA3 0.09 -ATOM HN3 HGA3 0.09 -BOND CD1 OD OD CM CM HM1 CM HM2 CM HM3 -BOND CP OP OP CN CN HN1 CN HN2 CN HN3 -IC NG CZ CD1 OD 1.4201 124.87 -5.97 121.19 1.4059 -IC CZ CD1 OD CM 1.4156 121.19 118.27 111.90 1.4248 -IC CD1 OD CM HM1 1.4059 111.90 -164.26 108.54 1.1104 -IC HM1 OD *CM HM2 1.1104 108.54 118.60 111.54 1.1140 -IC HM1 OD *CM HM3 1.1104 108.54 -119.19 110.79 1.1105 -IC CD1 CE1 CP OP 1.4029 121.13 -177.79 118.46 1.4038 -IC CE1 CP OP CN 1.3967 118.46 -146.32 114.18 1.4295 -IC CE1 OP CN HN1 2.4063 137.70 21.69 111.50 1.1134 -IC HN1 OP *CN HN2 1.1134 111.50 119.29 108.75 1.1111 -IC HN1 OP *CN HN3 1.1134 111.50 -122.48 110.76 1.1123 - -PRES 35MFD 0.00 ! C4H6O2 Gamma-3,5 Dimethoxy amino benzene GA CDCA Amide, cacha -! patch core residue GABD -DELETE ATOM HE1 -DELETE ATOM HE2 ! OG CD1--CE1--OE1--CM1 -GROUP ! || // \\ -ATOM CE1 CG2R61 0.11 ! --CG--NG--CZ CP -ATOM OE1 OG301 -0.54 ! \ __ / -ATOM CM1 CG331 0.16 ! CD2--CE2--OE2-CM2 -ATOM HM11 HGA3 0.09 -ATOM HM12 HGA3 0.09 -ATOM HM13 HGA3 0.09 -ATOM CE2 CG2R61 0.11 -ATOM OE2 OG301 -0.54 -ATOM CM2 CG331 0.16 -ATOM HM21 HGA3 0.09 -ATOM HM22 HGA3 0.09 -ATOM HM23 HGA3 0.09 -BOND CE1 OE1 OE1 CM1 CM1 HM11 CM1 HM12 CM1 HM13 -BOND CE2 OE2 OE2 CM2 CM2 HM21 CM2 HM22 CM2 HM23 -IC CZ CD1 CE1 OE1 1.3988 120.42 -179.28 123.08 1.4117 -IC CD1 CE1 OE1 CM1 1.4113 123.08 5.94 116.55 1.4244 -IC CE1 OE1 CM1 HM11 1.4117 116.55 57.38 110.88 1.1128 -IC HM11 OE1 *CM1 HM12 1.1128 110.88 119.03 108.87 1.1105 -IC HM11 OE1 *CM1 HM13 1.1128 110.88 -122.07 110.68 1.1123 -IC CZ CD2 CE2 OE2 1.3995 120.87 -179.50 122.96 1.4111 -IC CD2 CE2 OE2 CM2 1.4067 122.96 3.62 116.04 1.4273 -IC CE2 OE2 CM2 HM21 1.4111 116.04 58.51 111.01 1.1134 -IC HM21 OE2 *CM2 HM22 1.1134 111.01 119.14 109.03 1.1103 -IC HM21 OE2 *CM2 HM23 1.1134 111.01 -121.82 110.85 1.1129 - -!New compounds by "team CGenFF" (mainly xxwy), Jul 10 -RESI STYR 0.00 ! C8H8 styrene, xxwy & oashi -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 ! HD1 HE1 -GROUP ! | | -ATOM CD1 CG2R61 -0.115 ! CD1--CE1 H21 -ATOM HD1 HGR61 0.115 ! / \ / -GROUP ! HG--CG CZ----C1=C2 -ATOM CD2 CG2R61 -0.115 ! \ / / \ -ATOM HD2 HGR61 0.115 ! CD2--CE2 H1 H22 -GROUP ! | | -ATOM CE1 CG2R61 -0.115 ! HD2 HE2 -ATOM HE1 HGR61 0.115 -GROUP -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 -GROUP -ATOM CZ CG2R61 0.0 -GROUP -ATOM C1 CG2DC1 -0.15 -ATOM H1 HGA4 0.15 -GROUP -ATOM C2 CG2DC3 -0.42 -ATOM H21 HGA5 0.21 -ATOM H22 HGA5 0.21 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ C1 -BOND C1 C2 -BOND C1 H1 C2 H21 C2 H22 - -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ C1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CZ C1 C2 0.0000 0.0000 179.0000 0.0000 0.0000 ! Introduce asymmetry -IC C2 CZ *C1 H1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ C1 C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 -IC H21 C1 *C2 H22 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI DMCA 0.000 ! C3H6O3 dimethyl carbonate (CAS: 616-38-6), xxwy -GROUP -ATOM C1 CG331 0.05 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM O1 OG302 -0.24 ! H12 O H22 -ATOM C CG2O6 0.23 ! | || | -ATOM O OG2D1 -0.39 ! H11--C1---O1---C---O2---C2--H21 -ATOM O2 OG302 -0.24 ! | | -ATOM C2 CG331 0.05 ! H13 H23 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 -ATOM H23 HGA3 0.09 - -BOND C1 O1 O1 C C O2 O2 C2 C O -BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 C2 H23 -IMPR C O1 O2 O -IC O1 C O2 C2 0.0000 0.00 185.00 0.00 0.0000 -IC O2 C O1 C1 0.0000 0.00 180.00 0.00 0.0000 -IC O1 O2 *C O 0.0000 0.00 185.00 0.00 0.0000 -IC C O1 C1 H11 0.0000 0.00 185.00 0.00 0.0000 -IC H11 O1 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 O1 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C O2 C2 H21 0.0000 0.00 185.00 0.00 0.0000 ! introduce -IC H21 O2 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 ! 5deg asymmetry -IC H21 O2 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 - -RESI DECA 0.000 ! C5H10O3 diethyl carbonate (CAS: 105-58-8), xxwy -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM C2 CG321 0.14 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM O1 OG302 -0.24 ! H12 H21 O H31 H41 -ATOM C CG2O6 0.23 ! | | || | | -ATOM O OG2D1 -0.39 ! H11--C1---C2---O1---C---O2---C3---C4--H42 -ATOM O2 OG302 -0.24 ! | | | | -ATOM C3 CG321 0.14 ! H13 H22 H32 H43 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 C2 C2 O1 O1 C -BOND C O2 O2 C3 C3 C4 C O -BOND C1 H11 C1 H12 C1 H13 C2 H21 C2 H22 -BOND C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 -IMPR C O1 O2 O -IC C1 C2 O1 C 0.0000 0.00 80.00 0.00 0.0000 -IC O1 C2 C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 O1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 O1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 O1 C O2 0.0000 0.00 180.00 0.00 0.0000 -IC O1 C O2 C3 0.0000 0.00 185.00 0.00 0.0000 -IC O1 O2 *C O 0.0000 0.00 180.00 0.00 0.0000 -IC C O2 C3 C4 0.0000 0.00 -80.00 0.00 0.0000 -IC O2 C3 C4 H41 0.0000 0.00 185.00 0.00 0.0000 -IC C4 O2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 O2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC H41 C3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 C3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 - -RESI URAC 0.000 ! C4H4N2O2 uracil, xxwy -GROUP -ATOM N1 NG2R61 -0.37 ! O4 -ATOM C6 CG2R62 0.11 ! || -ATOM H6 HGR62 0.18 ! C4 H3 -ATOM C2 CG2R63 0.44 ! / \ / -ATOM O2 OG2D4 -0.45 ! H5-C5 N3 -ATOM N3 NG2R61 -0.53 ! || | -ATOM H3 HGP1 0.38 ! H6-C6 C2 -ATOM C4 CG2R63 0.40 ! \ / \\ -ATOM O4 OG2D4 -0.46 ! N1 O2 -ATOM C5 CG2R62 -0.20 ! | -ATOM H5 HGR62 0.15 ! H1 -ATOM H1 HGP1 0.35 - -BOND N1 C2 C2 N3 N3 C4 C4 C5 C6 N1 -BOND N1 H1 N3 H3 C5 H5 C6 H6 -DOUBLE C2 O2 C4 O4 C5 C6 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 -IC N1 C2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC N3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C6 *N1 H1 0.0000 0.00 179.00 0.00 0.0000 ! deliberately distorted for test case -IC N1 N3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C5 *C4 O4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 - -RESI 2PYO 0.000 ! C5H5NO 2-Pyridone, xxwy -GROUP -ATOM N1 NG2R61 -0.13 ! H4 -ATOM H1 HGP1 0.28 ! | -ATOM C2 CG2R63 0.16 ! C4 -ATOM O2 OG2D4 -0.48 ! / \\ -ATOM C3 CG2R62 -0.26 ! H5-C5 C3-H3 -ATOM H3 HGR62 0.22 ! || | -ATOM C4 CG2R62 -0.22 ! H6-C6 C2 -ATOM H4 HGR62 0.22 ! \ / \\ -ATOM C5 CG2R62 -0.22 ! N1 O2 -ATOM H5 HGR62 0.15 ! | -ATOM C6 CG2R62 0.15 ! H1 -ATOM H6 HGR62 0.13 - -BOND N1 C2 C2 C3 C4 C5 C6 N1 -BOND N1 H1 C3 H3 C4 H4 C5 H5 C6 H6 -DOUBLE C2 O2 C3 C4 C5 C6 -IMPR C2 C3 N1 O2 -IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 N1 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C6 *N1 H1 0.0000 0.00 179.00 0.00 0.0000 ! deliberately distorted for test case -IC N1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 - -RESI RSRF 0.00 ! C6H10O3 4,6-dioxabicyclo[3.3.0]octan-8-ol; CID9942150, xxwy -GROUP ! IUPAC: (3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-ol -ATOM C1 CG3RC1 0.07 -ATOM H11 HGA1 0.09 ! H11 -ATOM C2 CG3RC1 0.03 ! H41 O4 | O6 H61 -ATOM H21 HGA1 0.09 ! \ / \ | / \ / -ATOM O4 OG3C51 -0.34 ! H42--C4 C1 C6--H62 -ATOM C4 CG3C52 0.02 ! | | | -ATOM H41 HGA2 0.09 ! H31--C3----C2----C5--H51 -ATOM H42 HGA2 0.09 ! / | \ -ATOM O6 OG3C51 -0.34 ! O3 H21 H52 -ATOM C6 CG3C52 0.02 ! | -ATOM H61 HGA2 0.09 ! H32 -ATOM H62 HGA2 0.09 -ATOM C5 CG3C52 -0.18 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -!GROUP -ATOM C3 CG3C51 0.14 -ATOM H31 HGA1 0.09 -ATOM O3 OG311 -0.65 -ATOM H32 HGP1 0.42 - -BOND C1 O4 C1 C2 C2 C3 C3 C4 C4 O4 C3 O3 -BOND C1 H11 C1 O6 C2 H21 C2 C5 C3 H31 C4 H41 -BOND C4 H42 O3 H32 C5 C6 C6 O6 C5 H51 C5 H52 -BOND C6 H61 C6 H62 -IC C1 O4 C4 C3 0.0 0.0 15.00 0.0 0.0 -IC C3 O4 *C4 H41 0.0 0.0 120.00 0.0 0.0 -IC C3 O4 *C4 H42 0.0 0.0 -120.00 0.0 0.0 -IC C4 O4 C1 C2 0.0 0.0 10.00 0.0 0.0 -IC C2 O4 *C1 H11 0.0 0.0 120.00 0.0 0.0 -IC C2 O4 *C1 O6 0.0 0.0 -120.00 0.0 0.0 -IC C2 C1 O6 C6 0.0 0.0 43.00 0.0 0.0 -IC C1 O6 C6 C5 0.0 0.0 -35.00 0.0 0.0 -IC C5 O6 *C6 H61 0.0 0.0 120.00 0.0 0.0 -IC C5 O6 *C6 H62 0.0 0.0 -120.00 0.0 0.0 -IC C4 C2 *C3 H31 0.0 0.0 120.00 0.0 0.0 -IC C4 C2 *C3 O3 0.0 0.0 -120.00 0.0 0.0 -IC C4 C3 O3 H32 0.0 0.0 -60.00 0.0 0.0 -IC C6 C2 *C5 H51 0.0 0.0 120.00 0.0 0.0 -IC C6 C2 *C5 H52 0.0 0.0 -120.00 0.0 0.0 -IC C3 C5 *C2 H21 0.0 0.0 -120.00 0.0 0.0 - -RESI OXD4 0.000 ! C2H2N2O oxadiazole124, xxwy -GROUP ! H1 -ATOM C1 CG2R53 0.45 ! ____ / -ATOM H1 HGR52 0.17 ! N2----C1 -ATOM N2 NG2R50 -0.64 ! | \ -ATOM C3 CG2R53 0.49 ! | O5 -ATOM H3 HGR52 0.13 ! |____ / -ATOM N4 NG2R50 -0.42 ! C3----N4 -ATOM O5 OG2R50 -0.18 ! / - ! H3 - -BOND C1 H1 C1 N2 N2 C3 C3 H3 -BOND C3 N4 N4 O5 O5 C1 -IC C1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC N2 C3 N4 O5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 N4 O5 C1 0.0000 0.00 0.00 0.00 0.0000 -IC N2 O5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N2 N4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 - -RESI TRZ4 0.00 ! C2H3N3 triazole124 -GROUP ! H1 -ATOM C1 CG2R53 0.23 ! ____ / -ATOM H1 HGR52 0.16 ! N2----C1 -ATOM N2 NG2R50 -0.66 ! | \ -ATOM C3 CG2R53 0.47 ! | N5--H5 -ATOM H3 HGR52 0.11 ! |____ / -ATOM N4 NG2R50 -0.58 ! C3----N4 -ATOM N5 NG2R51 -0.05 ! / -ATOM H5 HGP1 0.32 ! H3 - -BOND C1 H1 C1 N2 N2 C3 C3 H3 -BOND C3 N4 N4 N5 N5 H5 N5 C1 -IC C1 N2 C3 N4 0.0000 0.00 0.00 0.00 0.0000 -IC N2 C3 N4 N5 0.0000 0.00 0.00 0.00 0.0000 -IC N5 C1 N2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC N2 N5 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N4 N2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C1 *N5 H5 0.0000 0.00 180.00 0.00 0.0000 - -RESI HDZ1B 0.00 ! C9H10N2O Hydrazone model compound for comparison with styrene -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -GROUP -ATOM C2 CG2O1 0.58 ! C1 H3 -ATOM O2 OG2D1 -0.49 ! \ | -ATOM N3 NG2S1 -0.34 ! C2--N3 H5 -ATOM H3 HGP1 0.31 ! // \ / -ATOM N4 NG2D1 -0.31 ! O2 N4=C5 -ATOM C5 CG2DC1 -0.24 ! _______________\ -ATOM H5 HGA4 0.24 ! | -ATOM C6G CG2R61 0.25 ! | H6D1 H6E1 -GROUP ! | | | -ATOM C6D1 CG2R61 -0.115 ! | C6D1--C6E1 -ATOM H6D1 HGR61 0.115 ! | // \\ -GROUP ! |--C6G C6Z--H6Z -ATOM C6D2 CG2R61 -0.115 ! \ / -ATOM H6D2 HGR61 0.115 ! C6D2==C6E2 -GROUP ! | | -ATOM C6E1 CG2R61 -0.115 ! H6D2 H6E2 -ATOM H6E1 HGR61 0.115 -GROUP -ATOM C6E2 CG2R61 -0.115 -ATOM H6E2 HGR61 0.115 -GROUP -ATOM C6Z CG2R61 -0.115 -ATOM H6Z HGR61 0.115 - -BOND C1 H11 C1 H12 C1 H13 C1 C2 -BOND C2 O2 C2 N3 N3 H3 N3 N4 C5 H5 -BOND N4 C5 C5 C6G -BOND C6D2 C6G C6E1 C6D1 C6Z C6E2 -BOND C6D1 H6D1 C6D2 H6D2 C6E1 H6E1 -BOND C6E2 H6E2 C6Z H6Z -BOND C6D1 C6G C6E2 C6D2 C6Z C6E1 -IMPR C2 C1 N3 O2 -IMPR C5 C6G N4 H5 - -IC C1 C2 N3 N4 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C1 C2 N3 0.0000 0.00 180.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC N3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 N3 N4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC N3 N4 C5 C6G 0.0000 0.00 180.00 0.00 0.0000 -IC C6G N4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C5 C6G C6D1 0.0000 0.00 179.00 0.00 0.0000 ! Introduce asymmetry -IC C6D1 C5 *C6G C6D2 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C6G C6D1 C6E1 0.0000 0.00 180.00 0.00 0.0000 -IC C6E1 C6G *C6D1 H6D1 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C6G C6D2 C6E2 0.0000 0.00 180.00 0.00 0.0000 -IC C6E2 C6G *C6D2 H6D2 0.0000 0.00 180.00 0.00 0.0000 -IC C6G C6D1 C6E1 C6Z 0.0000 0.00 0.00 0.00 0.0000 !dihe from 180.0 -IC C6Z C6D1 *C6E1 H6E1 0.0000 0.00 180.00 0.00 0.0000 -IC C6Z C6D2 *C6E2 H6E2 0.0000 0.00 180.00 0.00 0.0000 -IC C6E2 C6E1 *C6Z H6Z 0.0000 0.00 180.00 0.00 0.0000 - -RESI METP -4.00 ! CH3O10P3 Methyl triphosphate, kevo -GROUP -ATOM C1 CG331 -0.17 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM O1 OG303 -0.62 -ATOM P2 PG1 1.50 -ATOM O21 OG2P1 -0.82 -ATOM O22 OG2P1 -0.82 -ATOM O2 OG304 -0.74 -ATOM P3 PG1 1.50 -ATOM O31 OG2P1 -0.82 -ATOM O32 OG2P1 -0.82 -ATOM O3 OG304 -0.86 -ATOM P4 PG2 1.10 -ATOM O41 OG2P1 -0.90 -ATOM O42 OG2P1 -0.90 -ATOM O43 OG2P1 -0.90 - -BOND C1 H11 C1 H12 C1 H13 C1 O1 -BOND O1 P2 P2 O21 P2 O22 P2 O2 -BOND O2 P3 P3 O31 P3 O32 P3 O3 -BOND O3 P4 P4 O41 P4 O42 P4 O43 -IC P3 O3 P4 O43 0.0000 0.00 0.00 0.00 0.0000 -IC P4 O3 P3 O2 0.0000 0.00 180.00 0.00 0.0000 -IC O3 P3 O2 P2 0.0000 0.00 180.00 0.00 0.0000 -IC P3 O2 P2 O1 0.0000 0.00 -90.00 0.00 0.0000 ! from QM -IC O2 P2 O1 C1 0.0000 0.00 180.00 0.00 0.0000 -IC P2 O1 C1 H13 0.0000 0.00 180.00 0.00 0.0000 -IC O1 H13 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC O1 H13 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC O1 O2 *P2 O21 0.0000 0.00 120.00 0.00 0.0000 -IC O1 O2 *P2 O22 0.0000 0.00 -120.00 0.00 0.0000 -IC O2 O3 *P3 O31 0.0000 0.00 120.00 0.00 0.0000 -IC O2 O3 *P3 O32 0.0000 0.00 -120.00 0.00 0.0000 -IC O3 O43 *P4 O41 0.0000 0.00 120.00 0.00 0.0000 -IC O3 O43 *P4 O42 0.0000 0.00 -120.00 0.00 0.0000 - -!New compounds by "team CGenFF", Dec 10 -RESI 4CYT 0.00 ! C8H7N p-cyanotoluene, alr -GROUP -ATOM CG CG2R61 0.10 -ATOM C3N CG1N1 0.36 -ATOM N3C NG1T1 -0.46 -ATOM CD1 CG2R61 -0.115 ! HD1 HE1 -ATOM HD1 HGR61 0.115 ! | | -ATOM CD2 CG2R61 -0.115 ! CD1--CE1 H11 -ATOM HD2 HGR61 0.115 ! __ / \ / -ATOM CE1 CG2R61 -0.115 ! N3C==C3N--CG CZ--CT--H12 -ATOM HE1 HGR61 0.115 ! \ / \ -ATOM CE2 CG2R61 -0.115 ! CD2--CE2 H13 -ATOM HE2 HGR61 0.115 ! | | -ATOM CZ CG2R61 0.00 ! HD2 HE2 -ATOM CT CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 -BOND CE2 CD2 CZ CE1 CZ CE2 -BOND CD1 HD1 CD2 HD2 CE1 HE1 -BOND CE2 HE2 CZ CT -BOND CT H11 CT H12 CT H13 -BOND CG C3N -BOND C3N N3C -IC CG CD1 CE1 CZ 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CE1 CZ CE2 1.4000 120.00 0.00 120.00 1.4000 -IC CE1 CZ CE2 CD2 1.4000 120.00 0.00 120.00 1.4000 -IC CD1 CD2 *CG C3N 1.4000 120.00 180.00 120.00 1.2000 -IC N3C C3N CG CD1 1.1200 179.99 0.0000 120.00 1.4000 -IC CE1 CG *CD1 HD1 1.4000 120.00 180.00 120.00 1.0800 -IC CE2 CG *CD2 HD2 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD1 *CE1 HE1 1.4000 120.00 180.00 120.00 1.0800 -IC CZ CD2 *CE2 HE2 1.4000 120.00 180.00 120.00 1.0800 -IC CE1 CE2 *CZ CT 1.4000 120.00 180.00 120.00 1.5000 -IC CE1 CZ CT H11 1.4000 120.00 90.00 109.50 1.1100 -IC CZ H11 *CT H12 1.5000 109.50 120.00 109.50 1.1100 -IC CZ H11 *CT H13 1.5000 109.50 -120.00 109.50 1.1100 - -RESI TMAO 0.00 ! C3H9NO trimethylamine N-oxide, xxwy & ejd -GROUP -ATOM N NG3P0 -0.83 ! H32 -ATOM C1 CG334 -0.35 ! | -ATOM C2 CG334 -0.35 ! H31-C3-H33 -ATOM C3 CG334 -0.35 ! H23 | -ATOM O1 OG312 -0.37 ! | | (+) -ATOM H11 HGP5 0.25 ! H22-C2------N------O1 (-) -ATOM H12 HGP5 0.25 ! | | -ATOM H13 HGP5 0.25 ! H21 | -ATOM H21 HGP5 0.25 ! H11-C1-H13 -ATOM H22 HGP5 0.25 ! | -ATOM H23 HGP5 0.25 ! H12 -ATOM H31 HGP5 0.25 -ATOM H32 HGP5 0.25 -ATOM H33 HGP5 0.25 - -BOND N C1 N C2 N C3 N O1 -BOND C1 H11 C1 H12 C1 H13 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -IC C2 N C1 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N H11 *C1 H12 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H11 *C1 H13 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C2 C1 *N C3 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C2 C1 *N O1 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC C3 N C2 H21 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N H21 *C2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H21 *C2 H23 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC O1 N C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 -!IC C1 N O1 H41 0.0000 0.0000 180.0000 0.0000 0.0000 -!IC N H41 *O1 H42 0.0000 0.0000 120.0000 0.0000 0.0000 -!IC N H41 *O1 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI PHMK 0.000 ! C8H8O phenyl methyl ketone, mcs -GROUP -ATOM C1 CG331 -0.23 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM C2 CG2O5 0.36 ! H8 O2 -ATOM O2 OG2D3 -0.47 ! | || -ATOM C3 CG2R61 0.07 ! H7 C8 C2 H11 -ATOM C4 CG2R61 -0.115 ! \ // \ / \ / -ATOM H4 HGR61 0.115 ! C7 C3 C1-H12 -ATOM C5 CG2R61 -0.115 ! | || \ -ATOM H5 HGR61 0.115 ! H6-C6 C4-H4 H13 -ATOM C6 CG2R61 -0.115 ! \\ / -ATOM H6 HGR61 0.115 ! C5 -ATOM C7 CG2R61 -0.115 ! | -ATOM H7 HGR61 0.115 ! H5 -ATOM C8 CG2R61 -0.115 -ATOM H8 HGR61 0.115 - -BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 O2 -BOND C2 C3 C3 C4 C4 H4 C4 C5 C5 H5 -BOND C5 C6 C6 H6 C6 C7 C7 H7 C7 C8 C8 H8 C8 C3 -IMPR C2 C3 C1 O2 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C2 *C3 C4 0.0000 0.00 -180.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 -180.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 -180.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 -180.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 -180.00 0.00 0.0000 -IC C7 C3 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 - -RESI PHEK 0.000 ! C9H10O phenyl ethyl ketone, mcs -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM C2 CG321 -0.17 -ATOM H21 HGA2 0.09 -ATOM H22 HGA2 0.09 -ATOM C3 CG2O5 0.34 ! H9 O3 -ATOM O3 OG2D3 -0.47 ! | || -ATOM C4 CG2R61 0.12 ! H8 C9 C3 H21 H11 -ATOM C5 CG2R61 -0.115 ! \ // \ / \ | / -ATOM H5 HGR61 0.115 ! C8 C4 C2-C1-H12 -ATOM C6 CG2R61 -0.115 ! | || | \ -ATOM H6 HGR61 0.115 ! H7-C7 C5-H5 H22 H13 -ATOM C7 CG2R61 -0.115 ! \\ / -ATOM H7 HGR61 0.115 ! C6 -ATOM C8 CG2R61 -0.115 ! | -ATOM H8 HGR61 0.115 ! H6 -ATOM C9 CG2R61 -0.115 -ATOM H9 HGR61 0.115 - -BOND C1 H11 C1 H12 C1 H13 C1 C2 C2 H21 C2 H22 C2 C3 C3 O3 -BOND C3 C4 C4 C5 C5 H5 C5 C6 C6 H6 C6 C7 C7 H7 -BOND C7 C8 C8 H8 C8 C9 C9 H9 C9 C4 -IMPR C3 C4 C2 O3 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H11 C1 C2 C3 0.0000 0.00 60.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 H21 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 O3 0.0000 0.00 -180.00 0.00 0.0000 -IC C2 C3 C4 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C3 *C4 C5 0.0000 0.00 -180.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C6 C7 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C8 C6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C7 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C4 *C9 H9 0.0000 0.00 -180.00 0.00 0.0000 - -RESI BEON 0.00 ! C4H6O butenone (there can be only one), mcs & kevo -GROUP -ATOM C1 CG331 -0.23 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 -ATOM C2 CG2O5 0.38 ! H41 H3 O2 H11 -ATOM O2 OG2D3 -0.46 ! \ | || / -ATOM C3 CG2DC1 -0.11 ! C4 = C3- C2 - C1 -H12 -ATOM H3 HGA4 0.15 ! / \ -ATOM C4 CG2DC3 -0.42 ! H42 H13 -ATOM H41 HGA5 0.21 -ATOM H42 HGA5 0.21 - -BOND C1 H11 C1 H12 C1 H13 C1 C2 -BOND C2 O2 C2 C3 C3 H3 C3 C4 -BOND C4 H41 C4 H42 -IMPR C2 C3 C1 O2 -!IMPR C3 C4 C2 H3 ! Just a test! -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H11 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC H41 C3 *C4 H42 0.0000 0.00 180.00 0.00 0.0000 - -RESI DMPR 0.00 ! C5H11NO Dimethylpropanamide, mnoon -GROUP -ATOM C CG2O1 0.43 ! H33 -ATOM O OG2D1 -0.52 ! | -ATOM N NG2S0 -0.35 ! O C3--H32 -ATOM C1 CG321 -0.10 ! \\ / \ -ATOM H11 HGA2 0.09 ! C---N H31 -ATOM H12 HGA2 0.09 ! / \ -ATOM C2 CG331 -0.09 ! H11--C1 C2--H23 -ATOM H21 HGA3 0.09 ! / | / | -ATOM H22 HGA3 0.09 ! C4 H12 H21 H22 -ATOM H23 HGA3 0.09 ! /|\ -ATOM C3 CG331 -0.09 ! / | \ -ATOM H31 HGA3 0.09 ! H41 H42 H43 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 -GROUP -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 C4 -BOND C2 H21 C2 H22 C2 H23 -BOND C3 H31 C3 H32 C3 H33 -BOND C C1 C N N C2 N C3 -BOND C4 H41 C4 H42 C4 H43 -DOUBLE C O -IMPR C C1 N O -IC N C C1 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C C4 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C C4 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 N *C O 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C N C3 0.0000 0.00 180.00 0.00 0.0000 -IC C C3 *N C2 0.0000 0.00 180.00 0.00 0.0000 -IC C N C2 H23 0.0000 0.00 0.00 0.00 0.0000 -IC N H23 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC N H23 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C N C3 H33 0.0000 0.00 0.00 0.00 0.0000 -IC N H33 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC N H33 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C C1 C4 H43 0.0000 0.00 180.00 0.00 0.0000 -IC C1 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C1 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 - -RESI DMSO 0.00 ! C2H6OS dimethylsulfoxide (ML Strader, et al.JPC2002_A106_1074), sz -GROUP -ATOM O1 OG2P1 -0.55 -ATOM S2 SG3O3 0.31 ! charges: ML Strader, SE Feller, JPC-A106(6),1074(2002) -ATOM C3 CG331 -0.15 -ATOM H4 HGA3 0.09 ! O1 -ATOM H5 HGA3 0.09 ! || -ATOM H6 HGA3 0.09 ! S2 -ATOM C7 CG331 -0.15 ! / \ -ATOM H8 HGA3 0.09 ! H4--C3 C7--H10 -ATOM H9 HGA3 0.09 ! / | | \ -ATOM H10 HGA3 0.09 ! H5 H6 H8 H9 - -BOND O1 S2 S2 C3 S2 C7 -BOND C3 H4 C3 H5 C3 H6 -BOND C7 H8 C7 H9 C7 H10 -!IMPR S2 C3 C7 O1 ! Just a test! -IC C3 S2 C7 H8 0.0000 0.00 180.00 0.00 0.0000 -IC S2 H8 *C7 H9 0.0000 0.00 120.00 0.00 0.0000 -IC S2 H8 *C7 H10 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C7 *S2 O1 0.0000 0.00 120.00 0.00 0.0000 -IC C7 S2 C3 H4 0.0000 0.00 180.00 0.00 0.0000 -IC S2 H4 *C3 H5 0.0000 0.00 120.00 0.00 0.0000 -IC S2 H4 *C3 H6 0.0000 0.00 -120.00 0.00 0.0000 - -RESI MESO 0.00 ! C3H8OS methylethylsulfoxide, xxwy & mnoon & kevo -GROUP -ATOM O OG2P1 -0.55 -ATOM S SG3O3 0.31 -ATOM C3 CG331 -0.15 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 ! O H11 -ATOM H33 HGA3 0.09 ! || / -ATOM C2 CG321 -0.06 ! S C1--H12 -ATOM H21 HGA2 0.09 ! / \ / \ -ATOM H22 HGA2 0.09 ! H31--C3 C2 H13 -ATOM C1 CG331 -0.27 ! / | | \ -ATOM H11 HGA3 0.09 ! H32 H33 H21 H22 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 - -BOND S C3 S C2 -BOND C3 H31 C3 H32 C3 H33 -BOND C2 H21 C2 H22 C2 C1 -BOND C1 H11 C1 H12 C1 H13 -DOUBLE O S -!IMPR S C2 C3 O ! Just a test! -IC C3 C2 *S O 0.0000 0.00 120.00 0.00 0.0000 -IC C2 S C3 H33 0.0000 0.00 180.00 0.00 0.0000 -IC H33 S *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC H33 S *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 S C2 C1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 S *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 S *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC S C2 C1 H13 0.0000 0.00 180.00 0.00 0.0000 -IC H13 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC H13 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 - -RESI AMDN 1.00 ! C2H7N2 amidinium cation, sz & pram -GROUP -ATOM C1 CG2N2 0.66 -ATOM C2 CG331 -0.15 ! H3 H4 H5 -ATOM H3 HGA3 0.09 ! \| / -ATOM H4 HGA3 0.09 ! C2 -ATOM H5 HGA3 0.09 ! | -ATOM N6 NG2P1 -0.69 ! +) C1 -ATOM H7 HGP2 0.40 ! // \ -ATOM H8 HGP2 0.40 ! H7-N6 N9-H10 -ATOM N9 NG2P1 -0.69 ! | | -ATOM H10 HGP2 0.40 ! H8 H11 -ATOM H11 HGP2 0.40 - -BOND C1 C2 C2 H3 C2 H4 C2 H5 -BOND C1 N6 N6 H7 N6 H8 -BOND C1 N9 N9 H10 N9 H11 -IMPR C1 N6 N9 C2 -IC N6 C1 C2 H3 0.0000 0.00 90.00 0.00 0.0000 -IC C1 H3 *C2 H4 0.0000 0.00 120.00 0.00 0.0000 -IC C1 H3 *C2 H5 0.0000 0.00 -120.00 0.00 0.0000 -IC N6 C2 *C1 N9 0.0000 0.00 180.00 0.00 0.0000 -IC H7 N6 C1 N9 0.0000 0.00 180.00 0.00 0.0000 -IC H7 C1 *N6 H8 0.0000 0.00 180.00 0.00 0.0000 -IC H10 N9 C1 N6 0.0000 0.00 180.00 0.00 0.0000 -IC H10 C1 *N9 H11 0.0000 0.00 180.00 0.00 0.0000 - -RESI BAMI 1.00 ! C7H9N2 benzamidinium cation, sz & pram -GROUP -ATOM C1 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM C3 CG2R61 -0.115 -ATOM H4 HGR61 0.115 -ATOM C5 CG2R61 -0.115 -ATOM H6 HGR61 0.115 -ATOM C7 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM C9 CG2R61 -0.115 -ATOM H10 HGR61 0.115 -GROUP -ATOM C11 CG2R61 0.19 -ATOM C12 CG2N2 0.73 -ATOM N13 NG2P1 -0.60 -ATOM H14 HGP2 0.32 -ATOM H15 HGP2 0.32 -ATOM N16 NG2P1 -0.60 -ATOM H17 HGP2 0.32 -ATOM H18 HGP2 0.32 - -BOND C1 H2 -BOND C1 C3 C3 H4 C3 C5 C5 H6 -BOND C1 C7 C7 H8 C7 C9 C9 H10 -BOND C11 C5 C11 C12 C11 C9 -BOND C12 N13 N13 H14 N13 H15 C12 N16 N16 H17 N16 H18 -IMPR C12 N13 N16 C11 -IC C1 C3 C5 C11 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C5 C11 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C11 C9 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C11 C9 C7 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C7 C1 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C1 C3 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C3 *C1 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C5 *C3 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C11 *C5 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C7 *C9 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C1 *C7 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C9 *C11 C12 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C11 C12 N13 0.0000 0.00 45.00 0.00 0.0000 -IC N13 C11 *C12 N16 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C12 N13 H14 0.0000 0.00 0.00 0.00 0.0000 -IC H14 C12 *N13 H15 0.0000 0.00 180.00 0.00 0.0000 -IC C11 C12 N16 H17 0.0000 0.00 0.00 0.00 0.0000 -IC H17 C12 *N16 H18 0.0000 0.00 180.00 0.00 0.0000 - -RESI PNTM 2.00 ! C19H26N4O2 1,5-bis(p-Amidinophenoxy)pentane, Pentamidine, sz & pram -GROUP ! based on PENT, ETOB, PAMI/ARG, -ATOM C1 CG321 -0.18 -ATOM H2 HGA2 0.09 -ATOM H3 HGA2 0.09 ! H11 H5 H2 H8 H32 -ATOM C4 CG321 -0.18 ! \ | | | / -ATOM H5 HGA2 0.09 ! H12-C10-C4--C1--C7--C31-H33 -ATOM H6 HGA2 0.09 ! / | | | \ -ATOM C7 CG321 -0.18 ! O13 H6 H3 H9 O34 -ATOM H8 HGA2 0.09 ! | | -ATOM H9 HGA2 0.09 ! H20-C19==C14 C35==C40-H41 -GROUP ! / \ / \ -ATOM C10 CG321 -0.01 ! H22-C21 C15-H16 H37-C36 C42-H43 -ATOM H11 HGA2 0.09 ! \\ // \\ // -ATOM H12 HGA2 0.09 ! C23--C17-H18 H39-C38--C44 -ATOM O13 OG301 -0.39 ! / \ -ATOM C14 CG2R61 0.22 ! (+) C24 C45 (+) -GROUP ! // \ / \\ -ATOM C15 CG2R61 -0.115 ! H29-N28 N25-H26 H47-N46 N49-H50 -ATOM H16 HGR61 0.115 ! | | | | -ATOM C17 CG2R61 -0.115 ! H30 H27 H48 H51 -ATOM H18 HGR61 0.115 -ATOM C19 CG2R61 -0.115 -ATOM H20 HGR61 0.115 -ATOM C21 CG2R61 -0.115 -ATOM H22 HGR61 0.115 -GROUP ! one positive charge on this group which is from PAMI -ATOM C23 CG2R61 0.19 -ATOM C24 CG2N2 0.73 -ATOM N25 NG2P1 -0.60 -ATOM H26 HGP2 0.32 -ATOM H27 HGP2 0.32 -ATOM N28 NG2P1 -0.60 -ATOM H29 HGP2 0.32 -ATOM H30 HGP2 0.32 -GROUP ! This group is from ETOB -ATOM C31 CG321 -0.01 -ATOM H32 HGA2 0.09 -ATOM H33 HGA2 0.09 -ATOM O34 OG301 -0.39 -ATOM C35 CG2R61 0.22 -GROUP -ATOM C36 CG2R61 -0.115 -ATOM H37 HGR61 0.115 -ATOM C38 CG2R61 -0.115 -ATOM H39 HGR61 0.115 -ATOM C40 CG2R61 -0.115 -ATOM H41 HGR61 0.115 -ATOM C42 CG2R61 -0.115 -ATOM H43 HGR61 0.115 -GROUP ! one positive charge on this group (PAMI) -ATOM C44 CG2R61 0.19 -ATOM C45 CG2N2 0.73 -ATOM N46 NG2P1 -0.60 -ATOM H47 HGP2 0.32 -ATOM H48 HGP2 0.32 -ATOM N49 NG2P1 -0.60 -ATOM H50 HGP2 0.32 -ATOM H51 HGP2 0.32 - -BOND C1 H2 C1 H3 C1 C4 C4 H5 C4 H6 C1 C7 C7 H8 C7 H9 -BOND C4 C10 C10 H11 C10 H12 C10 O13 O13 C14 -BOND C14 C15 C15 H16 C15 C17 C17 H18 -BOND C14 C19 C19 H20 C19 C21 C21 H22 -BOND C17 C23 C21 C23 C23 C24 C24 N25 C24 N28 -BOND N25 H26 N25 H27 N28 H29 N28 H30 -BOND C7 C31 C31 H32 C31 H33 C31 O34 O34 C35 -BOND C35 C36 C36 H37 C36 C38 C38 H39 -BOND C35 C40 C40 H41 C40 C42 C42 H43 -BOND C38 C44 C42 C44 C44 C45 C45 N46 C45 N49 -BOND N46 H47 N46 H48 N49 H50 N49 H51 -IMPR C24 N25 N28 C23 -IMPR C45 N46 N49 C44 -IC C10 C4 C1 C7 0.0000 0.00 180.00 0.00 0.0000 -IC O13 C10 C4 C1 0.0000 0.00 180.00 0.00 0.0000 -IC C14 O13 C10 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C10 O13 C14 C15 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C1 C7 C31 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C7 C31 O34 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C31 O34 C35 0.0000 0.00 180.00 0.00 0.0000 -IC C31 O34 C35 C36 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C7 *C1 H2 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C7 *C1 H3 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C10 *C4 H5 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C10 *C4 H6 0.0000 0.00 -120.00 0.00 0.0000 -IC O13 C4 *C10 H11 0.0000 0.00 120.00 0.00 0.0000 -IC O13 C4 *C10 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C31 C1 *C7 H8 0.0000 0.00 120.00 0.00 0.0000 -IC C31 C1 *C7 H9 0.0000 0.00 -120.00 0.00 0.0000 -IC C7 O34 *C31 H32 0.0000 0.00 120.00 0.00 0.0000 -IC C7 O34 *C31 H33 0.0000 0.00 -120.00 0.00 0.0000 -IC C14 C15 C17 C23 0.0000 0.00 0.00 0.00 0.0000 -IC C15 C17 C23 C21 0.0000 0.00 0.00 0.00 0.0000 -IC C17 C23 C21 C19 0.0000 0.00 0.00 0.00 0.0000 -IC C23 C21 C19 C14 0.0000 0.00 0.00 0.00 0.0000 -IC C21 C19 C14 C15 0.0000 0.00 0.00 0.00 0.0000 -IC C19 C14 C15 C17 0.0000 0.00 0.00 0.00 0.0000 -IC C14 C17 *C15 H16 0.0000 0.00 180.00 0.00 0.0000 -IC C15 C23 *C17 H18 0.0000 0.00 180.00 0.00 0.0000 -IC C17 C21 *C23 C24 0.0000 0.00 180.00 0.00 0.0000 -IC C23 C19 *C21 H22 0.0000 0.00 180.00 0.00 0.0000 -IC C21 C14 *C19 H20 0.0000 0.00 180.00 0.00 0.0000 -IC C19 C15 *C14 O13 0.0000 0.00 180.00 0.00 0.0000 -IC C17 C23 C24 N25 0.0000 0.00 45.00 0.00 0.0000 -IC C23 N25 *C24 N28 0.0000 0.00 180.00 0.00 0.0000 -IC C23 C24 N25 H26 0.0000 0.00 0.00 0.00 0.0000 -IC C24 H26 *N25 H27 0.0000 0.00 180.00 0.00 0.0000 -IC C23 C24 N28 H29 0.0000 0.00 0.00 0.00 0.0000 -IC C24 H29 *N28 H30 0.0000 0.00 180.00 0.00 0.0000 -IC C35 C36 C38 C44 0.0000 0.00 0.00 0.00 0.0000 -IC C36 C38 C44 C42 0.0000 0.00 0.00 0.00 0.0000 -IC C38 C44 C42 C40 0.0000 0.00 0.00 0.00 0.0000 -IC C44 C42 C40 C35 0.0000 0.00 0.00 0.00 0.0000 -IC C42 C40 C35 C36 0.0000 0.00 0.00 0.00 0.0000 -IC C40 C35 C36 C38 0.0000 0.00 0.00 0.00 0.0000 -IC C35 C38 *C36 H37 0.0000 0.00 180.00 0.00 0.0000 -IC C36 C44 *C38 H39 0.0000 0.00 180.00 0.00 0.0000 -IC C38 C42 *C44 C45 0.0000 0.00 180.00 0.00 0.0000 -IC C44 C40 *C42 H43 0.0000 0.00 180.00 0.00 0.0000 -IC C42 C35 *C40 H41 0.0000 0.00 180.00 0.00 0.0000 -IC C40 C36 *C35 O34 0.0000 0.00 180.00 0.00 0.0000 -IC C38 C44 C45 N46 0.0000 0.00 45.00 0.00 0.0000 -IC C44 N46 *C45 N49 0.0000 0.00 180.00 0.00 0.0000 -IC C44 C45 N46 H47 0.0000 0.00 0.00 0.00 0.0000 -IC C45 H47 *N46 H48 0.0000 0.00 180.00 0.00 0.0000 -IC C44 C45 N49 H50 0.0000 0.00 0.00 0.00 0.0000 -IC C45 H50 *N49 H51 0.0000 0.00 180.00 0.00 0.0000 - -RESI MHYO 0.000 ! C4H4N2O2 5-methylenehydantoin, xxwy -GROUP -ATOM N1 NG2R53 -0.18 ! H3 O2 -ATOM C2 CG2R53 0.25 ! \ // -ATOM O2 OG2D1 -0.43 ! N3----C2 -ATOM N3 NG2R53 -0.25 ! | | -ATOM H3 HGP1 0.35 ! C4 N1 -ATOM C4 CG2R53 0.26 ! // \ / \ -ATOM O4 OG2D1 -0.41 ! O4 C5 H1 -ATOM C5 CG252O 0.09 ! || -ATOM C6 CG2DC3 -0.46 ! C6 -ATOM H61 HGA5 0.23 ! / \ -ATOM H62 HGA5 0.24 ! H61 H62 -ATOM H1 HGP1 0.31 - -BOND N1 C2 C2 N3 N3 C4 C4 C5 -BOND C5 N1 C2 O2 N3 H3 C4 O4 -BOND C5 C6 C6 H61 C6 H62 N1 H1 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 O4 -IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C4 N3 C2 N1 0.0000 0.00 0.00 0.00 0.0000 -IC N3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000 -IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000 - -RESI MOET 0.00 ! C3H6O Methoxyethene, xxwy -GROUP -ATOM C1 CG2D2 -0.53 -ATOM H11 HGA5 0.23 -ATOM H12 HGA5 0.23 ! H41 -ATOM C2 CG2D1O -0.14 ! / -ATOM H21 HGA4 0.21 ! H11 O3---C4--H42 -ATOM O3 OG301 -0.28 ! \ / \ -ATOM C4 CG331 0.01 ! C1==C2 H43 -ATOM H41 HGA3 0.09 ! / \ -ATOM H42 HGA3 0.09 ! H12 H21 -ATOM H43 HGA3 0.09 - -BOND C1 C2 C2 O3 O3 C4 C1 H11 -BOND C1 H12 C2 H21 C4 H41 C4 H42 C4 H43 -IMPR C2 C1 O3 H21 -IC C1 C2 O3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC O3 C2 C1 H11 0.0000 0.00 0.00 0.00 0.0000 -IC C2 H11 *C1 H12 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O3 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC O3 H41 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC O3 H41 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 - -RESI MOBU 0.00 ! C5H8O 1-Methoxy-1,3-butadiene, CAS Num: 10034-09-0, xxwy -GROUP -ATOM C1 CG2D1O -0.14 -ATOM H11 HGA4 0.21 ! H1 -ATOM C2 CG2DC1 -0.30 ! / -ATOM H21 HGA4 0.23 ! H21 O1---C--H2 -ATOM O1 OG301 -0.28 ! \ / \ -ATOM C CG331 0.01 ! H41 C2==C1 H3 -ATOM H1 HGA3 0.09 ! \ / \ -ATOM H2 HGA3 0.09 ! C4==C3 H11 -ATOM H3 HGA3 0.09 ! / \ -ATOM C3 CG2DC2 -0.15 ! H42 H31 -ATOM H31 HGA4 0.15 -ATOM C4 CG2DC3 -0.42 -ATOM H41 HGA5 0.21 -ATOM H42 HGA5 0.21 -BOND C1 C2 C1 O1 O1 C C1 H11 -BOND C2 H21 C H1 C H2 C H3 -BOND C2 C3 C3 C4 C3 H31 C4 H41 C4 H42 -IMPR C1 C2 O1 H11 -IC C2 C1 O1 C 0.0000 0.00 180.00 0.00 0.0000 -IC O1 C1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C2 O1 *C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C3 C4 H41 0.0000 0.00 0.00 0.00 0.0000 -IC C3 H41 *C4 H42 0.0000 0.00 180.00 0.00 0.0000 -IC C1 O1 C H1 0.0000 0.00 180.00 0.00 0.0000 -IC O1 H1 *C H2 0.0000 0.00 120.00 0.00 0.0000 -IC O1 H1 *C H3 0.0000 0.00 -120.00 0.00 0.0000 - -RESI BSAM 0.00 ! C6H7NO2S Benzenesulfonamide, CAS Num: 98-10-2, xxwy -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 ! HD1 HE1 -ATOM HD2 HGR61 0.115 ! | __ | -ATOM CE2 CG2R61 -0.115 ! CD1--CE1 O11 H21 -ATOM HE2 HGR61 0.115 ! / \ || / -ATOM CZ CG2R61 0.24 ! HG--CG CZ--S1--N2 -ATOM S1 SG3O2 0.61 ! \\ // || \ -ATOM O11 OG2P1 -0.42 ! CD2--CE2 O12 H22 -ATOM O12 OG2P1 -0.42 ! | | -ATOM N2 NG321 -0.77 ! HD2 HE2 -ATOM H21 HGP1 0.38 -ATOM H22 HGP1 0.38 - -BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 -BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 H22 -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CZ S1 N2 0.0000 0.0000 90.0000 0.0000 0.0000 -IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC CZ S1 N2 H21 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC S1 H21 *N2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 - -RESI MSAM 0.00 ! CH5NO2S Methanesulfonamide, CAS Num: 3144-09-0, xxwy -GROUP -ATOM C3 CG331 -0.07 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 ! H31 O11 H21 -ATOM S1 SG3O2 0.65 ! \ || / -ATOM O11 OG2P1 -0.42 ! H32--C3--S1--N2 -ATOM O12 OG2P1 -0.42 ! / || \ -ATOM N2 NG321 -0.77 ! H33 O12 H22 -ATOM H21 HGP1 0.38 -ATOM H22 HGP1 0.38 - -BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 H22 -BOND C3 H31 C3 H32 C3 H33 -IC C3 S1 N2 H21 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC S1 H21 *N2 H22 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 -IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 -IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 - - -RESI MMSM 0.00 ! C2H7NO2S N-Methylmethanesulfonamide, xxwy -GROUP -ATOM C3 CG331 -0.05 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 ! H31 O11 H21 -ATOM S1 SG3O2 0.60 ! \ || / -ATOM O11 OG2P1 -0.42 ! H32--C3--S1--N2 H41 -ATOM O12 OG2P1 -0.42 ! / || \ / -ATOM N2 NG311 -0.57 ! H33 O12 C4--H42 -ATOM H21 HGP1 0.35 ! \ -ATOM C4 CG331 -0.03 ! H43 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 -BOND C3 H31 C3 H32 C3 H33 C4 H41 C4 H42 C4 H43 -IC C3 S1 N2 C4 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 -IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 -IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC S1 N2 C4 H41 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N2 H41 *C4 H42 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N2 H41 *C4 H43 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI EESM 0.00 ! C4H11NO2S N-Ethylethanesulfonamide, xxwy -GROUP -ATOM C3 CG321 0.04 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM S1 SG3O2 0.60 -ATOM O11 OG2P1 -0.42 -ATOM O12 OG2P1 -0.42 -ATOM N2 NG311 -0.57 -ATOM H21 HGP1 0.35 ! H51 H31 O11 H21 H41 H61 -ATOM C4 CG321 0.06 ! | | || | | | -ATOM H41 HGA2 0.09 ! H52--C5--C3--S1--N2--C4--C6--H62 -ATOM H42 HGA2 0.09 ! | | || | | -ATOM C5 CG331 -0.27 ! H53 H32 O12 H42 H63 -ATOM H51 HGA3 0.09 -ATOM H52 HGA3 0.09 -ATOM H53 HGA3 0.09 -ATOM C6 CG331 -0.27 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 -BOND C3 H31 C3 H32 C3 C5 C4 H41 C4 H42 C4 C6 -BOND C5 H51 C5 H52 C5 H53 C6 H61 C6 H62 C6 H63 -IC C3 S1 N2 C4 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC N2 S1 C3 C5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC S1 C5 *C3 H31 0.0000 0.0000 120.0000 0.0000 0.0000 -IC S1 C5 *C3 H32 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC S1 N2 C4 C6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N2 C6 *C4 H41 0.0000 0.0000 120.0000 0.0000 0.0000 -IC N2 C6 *C4 H42 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC S1 C3 C5 H51 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C3 H51 *C5 H52 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 H51 *C5 H53 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC N2 C4 C6 H61 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C4 H61 *C6 H62 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C4 H61 *C6 H63 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI MBSM 0.00 ! C7H9NO2S N-Methylbenzenesulfonamide, xxwy -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 ! HD1 HE1 -ATOM HD2 HGR61 0.115 ! | __ | -ATOM CE2 CG2R61 -0.115 ! CD1--CE1 O11 H21 H31 -ATOM HE2 HGR61 0.115 ! / \ || | / -ATOM CZ CG2R61 0.24 ! HG--CG CZ--S1--N2--C3--H32 -ATOM S1 SG3O2 0.58 ! \\ // || \ -ATOM O11 OG2P1 -0.42 ! CD2--CE2 O12 H33 -ATOM O12 OG2P1 -0.42 ! | | -ATOM N2 NG311 -0.57 ! HD2 HE2 -ATOM H21 HGP1 0.35 -ATOM C3 CG331 -0.03 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 -BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C3 -BOND C3 H31 C3 H32 C3 H33 -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CZ S1 N2 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC CZ S1 N2 C3 0.0000 0.0000 -80.0000 0.0000 0.0000 -IC S1 C3 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 -IC S1 N2 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 -IC H31 N2 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 -IC H31 N2 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 - -RESI PMSM 0.00 ! C7H9NO2S N-Phenylmethanesulfonamide, xxwy -GROUP -ATOM C3 CG331 -0.03 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 -ATOM S1 SG3O2 0.42 -ATOM O11 OG2P1 -0.36 -ATOM O12 OG2P1 -0.36 ! H51 H61 -ATOM N2 NG311 -0.48 ! | __ | -ATOM H21 HGP1 0.33 ! H31 O11 H21 C51--C61 -ATOM C4 CG2R61 0.21 ! \ || | / \ -ATOM C51 CG2R61 -0.115 ! H32--C3--S1--N2--C4 C7--H7 -ATOM H51 HGR61 0.115 ! / || \\ // -ATOM C52 CG2R61 -0.115 ! H33 O12 C52--C62 -ATOM H52 HGR61 0.115 ! | | -ATOM C61 CG2R61 -0.115 ! H52 H62 -ATOM H61 HGR61 0.115 -ATOM C62 CG2R61 -0.115 -ATOM H62 HGR61 0.115 -ATOM C7 CG2R61 -0.115 -ATOM H7 HGR61 0.115 - -BOND C3 S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C4 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 C51 C4 C52 C51 C61 C52 C62 C7 C61 C7 C62 -BOND C51 H51 C52 H52 C61 H61 C62 H62 C7 H7 -IC C3 S1 N2 C4 0.0000 0.0000 50.0000 0.0000 0.0000 -IC S1 C4 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC C3 N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC N2 S1 C3 H31 0.0000 0.0000 180.0000 0.0000 0.0000 -IC S1 H31 *C3 H32 0.0000 0.0000 120.0000 0.0000 0.0000 -IC S1 H31 *C3 H33 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC S1 N2 C4 C51 0.0000 0.0000 60.0000 0.0000 0.0000 -IC N2 C51 *C4 C52 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C52 C4 C51 C61 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C51 C4 C52 C62 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C4 C51 C61 C7 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C4 C61 *C51 H51 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C4 C62 *C52 H52 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C51 *C61 H61 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C52 *C62 H62 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C61 C62 *C7 H7 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI PBSM 0.00 ! C12H11NO2S N-Phenylbenzenesulfonamide, CAS Num: 1678-25-7, xxwy -GROUP -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CE1 CG2R61 -0.115 -ATOM HE1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CE2 CG2R61 -0.115 -ATOM HE2 HGR61 0.115 ! HD1 HE1 H41 H51 -ATOM CZ CG2R61 0.23 ! | __ | | __ | -ATOM S1 SG3O2 0.58 ! CD1--CE1 O11 H21 C41--C51 -ATOM O11 OG2P1 -0.40 ! / \ || | / \ -ATOM O12 OG2P1 -0.40 ! HG--CG CZ--S1--N2--C3 C6--H6 -ATOM N2 NG311 -0.57 ! \\ // || \\ // -ATOM H21 HGP1 0.32 ! CD2--CE2 O12 C42--C52 -ATOM C3 CG2R61 0.24 ! | | | | -ATOM C41 CG2R61 -0.115 ! HD2 HE2 H42 H52 -ATOM H41 HGR61 0.115 -ATOM C42 CG2R61 -0.115 -ATOM H42 HGR61 0.115 -ATOM C51 CG2R61 -0.115 -ATOM H51 HGR61 0.115 -ATOM C52 CG2R61 -0.115 -ATOM H52 HGR61 0.115 -ATOM C6 CG2R61 -0.115 -ATOM H6 HGR61 0.115 - -BOND CD1 CG CD2 CG CE1 CD1 CE2 CD2 CZ CE1 CZ CE2 -BOND CG HG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 -BOND CZ S1 S1 N2 S1 O11 S1 O12 N2 H21 N2 C3 -BOND C3 C41 C3 C42 C41 C51 C42 C52 C6 C51 C6 C52 -BOND C41 H41 C42 H42 C51 H51 C52 H52 C6 H6 -IC CG CD1 CE1 CZ 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CE1 CZ CE2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CG *CD1 HD1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CG *CD2 HD2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE1 CE2 *CZ S1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC CE2 CZ S1 N2 0.0000 0.0000 90.0000 0.0000 0.0000 -IC CZ N2 *S1 O11 0.0000 0.0000 120.0000 0.0000 0.0000 -IC CZ N2 *S1 O12 0.0000 0.0000 -120.0000 0.0000 0.0000 -IC CZ S1 N2 C3 0.0000 0.0000 50.0000 0.0000 0.0000 -IC S1 C3 *N2 H21 0.0000 0.0000 120.0000 0.0000 0.0000 -IC S1 N2 C3 C41 0.0000 0.0000 -110.0000 0.0000 0.0000 -IC N2 C41 *C3 C42 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C42 C3 C41 C51 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C41 C3 C42 C52 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C3 C41 C51 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C3 C51 *C41 H41 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C3 C52 *C42 H42 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C41 *C51 H51 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C42 *C52 H52 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C51 C52 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI MMST 0.00 ! C2H6O3S Methyl methanesulfonate, CAS Num: 66-27-3, xxwy -GROUP -ATOM S1 SG3O2 0.24 -ATOM C2 CG331 0.05 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 ! O3 O4 -ATOM H23 HGA3 0.09 ! \\ // -ATOM O3 OG2P1 -0.32 ! S1 H61 -ATOM O4 OG2P1 -0.32 ! / \ / -ATOM O5 OG303 -0.24 ! H21--C2 O5---C6--H62 -ATOM C6 CG331 0.05 ! / | \ -ATOM H61 HGA3 0.09 ! H22 H23 H63 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 - -BOND S1 C2 C2 H21 C2 H22 C2 H23 -BOND S1 O3 S1 O4 S1 O5 -BOND O5 C6 C6 H61 C6 H62 C6 H63 -IC C2 O5 *S1 O3 0.0000 0.00 113.00 0.00 0.0000 -IC C2 O5 *S1 O4 0.0000 0.00 -113.00 0.00 0.0000 -IC O5 S1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC H21 S1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 S1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 S1 O5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC S1 O5 C6 H61 0.0000 0.00 180.00 0.00 0.0000 -IC H61 O5 *C6 H62 0.0000 0.00 120.00 0.00 0.0000 -IC H61 O5 *C6 H63 0.0000 0.00 -120.00 0.00 0.0000 - -RESI MSNA -1.00 ! CH3O3S methyl sulfonate, xhe -GROUP -ATOM S SG3O1 0.73 ! O1 -ATOM O1 OG2P1 -0.55 ! | -ATOM O2 OG2P1 -0.55 ! O2---S---O3 -ATOM O3 OG2P1 -0.55 ! | -ATOM C1 CG331 -0.35 ! | -ATOM H11 HGA3 0.09 ! H11-C1-H12 -ATOM H12 HGA3 0.09 ! | -ATOM H13 HGA3 0.09 ! H13 - -BOND S O1 S O2 S O3 -BOND S C1 C1 H11 C1 H12 -BOND C1 H13 -ACCEPTOR O1 S -ACCEPTOR O2 S -ACCEPTOR O3 S -IC H13 C1 S O1 0.0 0.00 180.00 0.0 0.0 -IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0 -IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0 -IC S H13 *C1 H11 0.0 0.00 120.00 0.0 0.0 -IC S H13 *C1 H12 0.0 0.00 -120.00 0.0 0.0 - -RESI ESNA -1.00 ! C2H5O3S ethyl sulfonate, xhe -GROUP -ATOM S SG3O1 0.73 ! O1 -ATOM O1 OG2P1 -0.55 ! | -ATOM O2 OG2P1 -0.55 ! O2---S---O3 -ATOM O3 OG2P1 -0.55 ! | -ATOM C1 CG321 -0.26 ! | -ATOM H11 HGA2 0.09 ! H11-C1-H12 -ATOM H12 HGA2 0.09 ! | -GROUP ! | -ATOM C2 CG331 -0.27 ! H21-C2-H22 -ATOM H21 HGA3 0.09 ! | -ATOM H22 HGA3 0.09 ! | -ATOM H23 HGA3 0.09 ! H23 - -BOND S O1 S O2 S O3 -BOND S C1 C1 H11 C1 H12 -BOND C1 C2 C2 H21 C2 H22 -BOND C2 H23 -ACCEPTOR O1 S -ACCEPTOR O2 S -ACCEPTOR O3 S -IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0 -IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0 -IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0 -IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0 -IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0 -IC S C1 C2 H23 0.0 0.00 180.00 0.0 0.0 -IC C1 H23 *C2 H21 0.0 0.00 120.00 0.0 0.0 -IC C1 H23 *C2 H22 0.0 0.00 -120.00 0.0 0.0 - -RESI PSNA -1.00 ! C3H7O3S propyl sulfonate, xhe -GROUP -ATOM S SG3O1 0.73 ! O1 -ATOM O1 OG2P1 -0.55 ! | -ATOM O2 OG2P1 -0.55 ! O2---S---O3 -ATOM O3 OG2P1 -0.55 ! | -ATOM C1 CG321 -0.26 ! | -ATOM H11 HGA2 0.09 ! H11-C1-H12 -ATOM H12 HGA2 0.09 ! | -GROUP ! | -ATOM C2 CG321 -0.18 ! H21-C2-H22 -ATOM H21 HGA2 0.09 ! | -ATOM H22 HGA2 0.09 ! | -GROUP ! | -ATOM C3 CG331 -0.27 ! H31-C3-H32 -ATOM H31 HGA3 0.09 ! | -ATOM H32 HGA3 0.09 ! | -ATOM H33 HGA3 0.09 ! H33 - -BOND S O1 S O2 S O3 -BOND S C1 C1 H11 C1 H12 -BOND C1 C2 C2 H21 C2 H22 -BOND C2 C3 C3 H31 C3 H32 -BOND C3 H33 -ACCEPTOR O1 S -ACCEPTOR O2 S -ACCEPTOR O3 S -IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0 -IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0 -IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0 -IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0 -IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0 -IC S C1 C2 C3 0.0 0.00 180.00 0.0 0.0 -IC C1 C3 *C2 H21 0.0 0.00 120.00 0.0 0.0 -IC C1 C3 *C2 H22 0.0 0.00 -120.00 0.0 0.0 -IC C1 C2 C3 H31 0.0 0.00 180.00 0.0 0.0 -IC C2 H31 *C3 H32 0.0 0.00 120.00 0.0 0.0 -IC C2 H31 *C3 H33 0.0 0.00 -120.00 0.0 0.0 - -RESI DMSN 0.00 ! C2H6O2S dimethyl sulfone, xhe -GROUP -ATOM S SG3O2 0.14 -ATOM O1 OG2P1 -0.36 ! H31 -ATOM O2 OG2P1 -0.36 ! | -ATOM C3 CG331 0.02 ! H32-C3-H33 -ATOM H31 HGA3 0.09 ! | -ATOM H32 HGA3 0.09 ! O1=S=O2 -ATOM H33 HGA3 0.09 ! | -ATOM C4 CG331 0.02 ! H42-C4-H43 -ATOM H41 HGA3 0.09 ! | -ATOM H42 HGA3 0.09 ! H41 -ATOM H43 HGA3 0.09 - -BOND S O1 S O2 S C3 S C4 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 H43 -ACCEPTOR O1 S -ACCEPTOR O2 S -IC C3 C4 *S O1 0.00 0.0000 120.0 0.00 0.00 -IC C3 C4 *S O2 0.00 0.0000 -120.0 0.00 0.00 -IC C4 S C3 H31 0.00 0.0000 180.000 0.00 0.00 -IC S H31 *C3 H32 0.00 0.0000 120.000 0.00 0.00 -IC S H31 *C3 H33 0.00 0.0000 -120.000 0.00 0.00 -IC C3 S C4 H41 0.00 0.0000 180.000 0.00 0.00 -IC S H41 *C4 H42 0.00 0.0000 120.000 0.00 0.00 -IC S H41 *C4 H43 0.00 0.0000 -120.000 0.00 0.00 - -RESI MESN 0.00 ! C3H8O2S methyl ethyl sulfone, xhe -GROUP -ATOM S SG3O2 0.14 -ATOM O1 OG2P1 -0.36 -ATOM O2 OG2P1 -0.36 ! H31 -ATOM C3 CG331 0.02 ! | -ATOM H31 HGA3 0.09 ! H32-C3-H33 -ATOM H32 HGA3 0.09 ! | -ATOM H33 HGA3 0.09 ! O1=S=O2 -ATOM C4 CG321 0.11 ! | -ATOM H41 HGA2 0.09 ! H42-C4-H43 -ATOM H42 HGA2 0.09 ! | -GROUP ! H51-C5-H52 -ATOM C5 CG331 -0.270 ! | -ATOM H51 HGA3 0.090 ! H53 -ATOM H52 HGA3 0.090 -ATOM H53 HGA3 0.090 - -BOND S O1 S O2 S C3 S C4 -BOND C3 H31 C3 H32 C3 H33 -BOND C4 H41 C4 H42 C4 C5 -BOND C5 H51 C5 H52 C5 H53 -ACCEPTOR O1 S -ACCEPTOR O2 S -IC C3 C4 *S O1 0.00 0.0000 120.0 0.00 0.00 -IC C3 C4 *S O2 0.00 0.0000 -120.0 0.00 0.00 -IC C4 S C3 H31 0.00 0.0000 180.000 0.00 0.00 -IC S H31 *C3 H32 0.00 0.0000 120.000 0.00 0.00 -IC S H31 *C3 H33 0.00 0.0000 -120.000 0.00 0.00 -IC C3 S C4 C5 0.00 0.0000 180.000 0.00 0.00 -IC S C5 *C4 H41 0.00 0.0000 120.000 0.00 0.00 -IC S C5 *C4 H42 0.00 0.0000 -120.000 0.00 0.00 -IC S C4 C5 H51 0.00 0.0000 180.00 0.00 0.00 -IC C4 H51 *C5 H52 0.00 0.0000 120.00 0.00 0.00 -IC C4 H51 *C5 H53 0.00 0.0000 -120.00 0.00 0.00 - -RESI MTDO 0.000 ! C4H3NO2S 5-methylene-2,4-thiazolidinedione, kevo & xxwy & oashi -GROUP -ATOM S1 SG311 -0.15 ! H3 O2 -ATOM C2 CG2R53 0.42 ! \ // -ATOM O2 OG2D1 -0.46 ! N3----C2 -ATOM N3 NG2R53 -0.36 ! | | -ATOM H3 HGP1 0.44 ! C4 S1 -ATOM C4 CG2R53 0.26 ! // \ / -ATOM O4 OG2D1 -0.45 ! O4 C5 -ATOM C5 CG252O 0.22 ! || -ATOM C6 CG2DC3 -0.58 ! C6 -ATOM H61 HGA5 0.33 ! / \ -ATOM H62 HGA5 0.33 ! H61 H62 - -BOND S1 C2 C2 N3 N3 C4 C4 C5 -BOND C5 S1 C2 O2 N3 H3 C4 O4 -BOND C5 C6 C6 H61 C6 H62 -IMPR C2 N3 O2 S1 -IMPR C4 C5 N3 O4 -IC C5 C4 N3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C4 N3 C2 S1 0.0000 0.00 0.00 0.00 0.0000 -IC N3 S1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *N3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N3 *C4 O4 0.0000 0.00 180.00 0.00 0.0000 -IC S1 C4 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C6 H61 0.0000 0.00 0.00 0.00 0.0000 -IC H61 C5 *C6 H62 0.0000 0.00 180.00 0.00 0.0000 - -RESI ZDOL 0.000 ! C7H6O2 1,3-benzodioxole, pram & oashi & kevo -GROUP -ATOM C1 CG2RC0 0.03 -ATOM O1 OG3C51 -0.31 -ATOM C2 CG3C52 0.38 ! H7 -ATOM H21 HGA2 0.09 ! | -ATOM H22 HGA2 0.09 ! H6 C7 -ATOM O2 OG3C51 -0.31 ! \ // \ H21 -ATOM C3 CG2RC0 0.03 ! C6 C1--O1\ / -ATOM C4 CG2R61 -0.32 ! | || C2 -ATOM H4 HGR61 0.28 ! C5 C3--O2/ \ -ATOM C5 CG2R61 -0.15 ! / \\ / H22 -ATOM H5 HGR61 0.19 ! H5 C4 -ATOM C6 CG2R61 -0.15 ! | -ATOM H6 HGR61 0.19 ! H4 -ATOM C7 CG2R61 -0.32 -ATOM H7 HGR61 0.28 - -BOND C1 O1 O1 C2 C2 H21 C2 H22 C2 O2 -BOND O2 C3 C3 C1 C3 C4 C4 H4 C4 C5 -BOND C5 H5 C5 C6 C6 H6 C6 C7 C7 H7 -BOND C7 C1 -IC C1 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C6 C7 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C7 C1 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C1 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C7 C1 O1 C2 0.0000 0.00 160.00 0.00 0.0000 ! nonplanar -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C3 *C1 O1 0.0000 0.00 177.50 0.00 0.0000 ! nonplanar -IC C4 C1 *C3 O2 0.0000 0.00 -177.50 0.00 0.0000 ! nonplanar -IC O1 O2 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC O1 O2 *C2 H22 0.0000 0.00 240.00 0.00 0.0000 - -!New compounds by "team CGenFF", Sep 11 -RESI AMET 0.000 ! C2H5N ethenamine (CAS: 593-67-9), pram (parameters tweaked by kevo) -GROUP ! Notes: - tautomer of ethanimine (CAS: 20729-41-3) -ATOM C1 CG2D2 -0.50 ! - both tautomers predited to be basic (ACD) -ATOM H2 HGA5 0.21 ! - probably unstable -ATOM H3 HGA5 0.21 -ATOM C4 CG2D1O -0.13 ! H2 H5 H7 -ATOM H5 HGA4 0.24 ! \ | / -ATOM N6 NG321 -0.81 ! C1==C4--N6 -ATOM H7 HGPAM2 0.39 ! / \ -ATOM H8 HGPAM2 0.39 ! H3 H8 - -BOND C1 H2 C1 H3 C1 C4 -BOND C4 H5 C4 N6 N6 H7 N6 H8 -IMPR C4 C1 N6 H5 -IC C1 C4 N6 H7 0.0000 0.00 180.00 0.00 0.0000 -IC H2 C1 C4 N6 0.0000 0.00 180.00 0.00 0.0000 -IC H2 C4 *C1 H3 0.0000 0.00 180.00 0.00 0.0000 -IC N6 C1 *C4 H5 0.0000 0.00 180.00 0.00 0.0000 -IC H7 C4 *N6 H8 0.0000 0.00 180.00 0.00 0.0000 - -RESI DMOP 0.00 ! C5H12O2 dimethoxypropane, sna -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 ! H52 -ATOM H13 HGA3 0.09 ! | -GROUP ! H51-C5-H53 -ATOM C2 CG301 0.40 ! | -ATOM O4 OG301 -0.38 ! H11 O4 H31 -ATOM C5 CG331 -0.09 ! | | | -ATOM H51 HGA3 0.09 ! H12-C1----C2----C3-H32 -ATOM H52 HGA3 0.09 ! | | | -ATOM H53 HGA3 0.09 ! H13 O6 H33 -ATOM O6 OG301 -0.38 ! | -ATOM C7 CG331 -0.09 ! H71-C7-H73 -ATOM H71 HGA3 0.09 ! | -ATOM H72 HGA3 0.09 ! H72 -ATOM H73 HGA3 0.09 -GROUP -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND C1 C2 C2 C3 C2 O4 O4 C5 C2 O6 O6 C7 -BOND C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 C3 H33 -BOND C5 H51 C5 H52 C5 H53 C7 H71 C7 H72 C7 H73 -IC C1 C2 C3 H31 0.0000 0.00 -177.05 0.00 0.0000 -IC C1 C3 *C2 O4 0.0000 0.00 -119.46 0.00 0.0000 -IC C1 C3 *C2 O6 0.0000 0.00 115.38 0.00 0.0000 -IC C1 C2 O4 C5 0.0000 0.00 -145.11 0.00 0.0000 -IC C1 C2 O6 C7 0.0000 0.00 -162.42 0.00 0.0000 -IC C3 C2 C1 H11 0.0000 0.00 -59.81 0.00 0.0000 -IC C2 O4 C5 H51 0.0000 0.00 -177.01 0.00 0.0000 -IC C2 O6 C7 H71 0.0000 0.00 -178.00 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 -IC H51 O4 *C5 H52 0.0000 0.00 118.35 0.00 0.0000 -IC H51 O4 *C5 H53 0.0000 0.00 -123.77 0.00 0.0000 -IC H71 O6 *C7 H72 0.0000 0.00 118.30 0.00 0.0000 -IC H71 O6 *C7 H73 0.0000 0.00 -118.47 0.00 0.0000 - -RESI DMBU 0.00 ! C6H14O2 dimethoxybutane, sna -GROUP -ATOM C1 CG331 -0.27 -ATOM H11 HGA3 0.09 ! H62 -ATOM H12 HGA3 0.09 ! | -ATOM H13 HGA3 0.09 ! H61-C6-H63 -GROUP ! | -ATOM C6 CG331 -0.06 ! | -ATOM H61 HGA3 0.09 ! | -ATOM H62 HGA3 0.09 ! H11 O5 H31 H41 -ATOM H63 HGA3 0.09 ! | | | | -ATOM O5 OG301 -0.34 ! H12-C1----C2----C3----C4-H42 -ATOM C2 CG301 0.26 ! | | | | -ATOM O7 OG301 -0.34 ! H13 O7 H32 H43 -ATOM C8 CG331 -0.06 ! | -ATOM H81 HGA3 0.09 ! | -ATOM H82 HGA3 0.09 ! | -ATOM H83 HGA3 0.09 ! H81-C8-H83 -GROUP ! | -ATOM C3 CG321 -0.18 ! H82 -ATOM H31 HGA2 0.09 -ATOM H32 HGA2 0.09 -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 C2 O5 O5 C6 C2 O7 -BOND O7 C8 C1 H11 C1 H12 C1 H13 C3 H31 C3 H32 -BOND C4 H41 C4 H42 C4 H43 C6 H61 C6 H62 C6 H63 -BOND C8 H81 C8 H82 C8 H83 -IC C1 C2 C3 C4 0.0000 0.00 178.49 0.00 0.0000 -IC C1 C3 *C2 O5 0.0000 0.00 116.78 0.00 0.0000 -IC C1 C3 *C2 O7 0.0000 0.00 -116.78 0.00 0.0000 -IC C1 C2 O5 C6 0.0000 0.00 60.00 0.00 0.0000 ! minimum used in parametrization. Try -69.33 -69.33 for two other minima. -IC C1 C2 O7 C8 0.0000 0.00 -60.00 0.00 0.0000 ! minimum used in parametrization. Try -54.16 -175.82 for two other minima. -IC C3 C2 C1 H11 0.0000 0.00 -170.79 0.00 0.0000 -IC C2 C3 C4 H41 0.0000 0.00 -179.00 0.00 0.0000 -IC C2 O5 C6 H61 0.0000 0.00 -177.12 0.00 0.0000 -IC C2 O7 C8 H81 0.0000 0.00 -176.20 0.00 0.0000 -IC C1 C2 C3 H31 0.0000 0.00 -61.01 0.00 0.0000 -IC C1 C2 C3 H32 0.0000 0.00 56.69 0.00 0.0000 -IC H11 C2 *C1 H12 0.0000 0.00 -119.96 0.00 0.0000 -IC H11 C2 *C1 H13 0.0000 0.00 118.92 0.00 0.0000 -IC H41 C3 *C4 H42 0.0000 0.00 -119.43 0.00 0.0000 -IC H41 C3 *C4 H43 0.0000 0.00 119.41 0.00 0.0000 -IC H61 O5 *C6 H62 0.0000 0.00 -118.05 0.00 0.0000 -IC H61 O5 *C6 H63 0.0000 0.00 118.28 0.00 0.0000 -IC H81 O7 *C8 H82 0.0000 0.00 -117.74 0.00 0.0000 -IC H81 O7 *C8 H83 0.0000 0.00 118.36 0.00 0.0000 - -!New compounds by "team CGenFF", Aug 13 -RESI NIME 0.00 ! CH3NO2 nitromethane, abar -GROUP -ATOM C1 CG334 0.20 -ATOM H11 HGA3 0.09 ! H11 O21 -ATOM H12 HGA3 0.09 ! \ // -ATOM H13 HGA3 0.09 ! H12--C1-N2 -ATOM N2 NG2O1 0.11 ! / \\ -ATOM O21 OG2N1 -0.29 ! H13 O22 -ATOM O22 OG2N1 -0.29 - -BOND C1 H11 C1 H12 C1 H13 C1 N2 N2 O21 N2 O22 -IMPR N2 O21 O22 C1 -IC O21 N2 C1 H11 0.0000 0.00 -29.00 0.00 0.0000 -IC H11 N2 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 N2 *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 O21 *N2 O22 0.0000 0.00 180.00 0.00 0.0000 - -RESI NIPR 0.00 ! C3H7NO2 nitropropane, abar -GROUP -ATOM C1 CG324 0.26 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM N1 NG2O1 0.14 -ATOM O11 OG2N1 -0.29 ! H32 H22 H11 O11 -ATOM O12 OG2N1 -0.29 ! \ | | // -ATOM C2 CG321 -0.18 ! H31--C3--C2--C1--N1 -ATOM H21 HGA2 0.09 ! / | | \\ -ATOM H22 HGA2 0.09 ! H33 H21 H12 O12 -ATOM C3 CG331 -0.27 -ATOM H31 HGA3 0.09 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND C1 H11 C1 H12 C1 N1 C1 C2 N1 O11 N1 O12 -BOND C2 H21 C2 H22 C2 C3 C3 H31 C3 H32 C3 H33 -IMPR N1 O11 O12 C1 -IC C1 C2 C3 H31 0.0000 0.00 180.00 0.00 0.0000 -IC H31 C2 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC H31 C2 *C3 H33 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C2 C1 N1 0.0000 0.00 -180.00 0.00 0.0000 -IC C2 N1 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C2 N1 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C1 N1 O11 0.0000 0.00 90.00 0.00 0.0000 -IC O11 C1 *N1 O12 0.0000 0.00 180.00 0.00 0.0000 - -RESI CBU 0.00 ! C4H8 cyclobutane, lsk & kevo -GROUP -ATOM C1 CG3C41 -0.18 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -GROUP -ATOM C2 CG3C41 -0.18 ! H12 H22 -ATOM H21 HGA2 0.09 ! | | -ATOM H22 HGA2 0.09 ! H11-C1--C2-H21 -GROUP ! | | -ATOM C3 CG3C41 -0.18 ! H41-C4--C3-H31 -ATOM H31 HGA2 0.09 ! | | -ATOM H32 HGA2 0.09 ! H42 H32 -GROUP -ATOM C4 CG3C41 -0.18 -ATOM H41 HGA2 0.09 -ATOM H42 HGA2 0.09 - -BOND C1 C2 C2 C3 C3 C4 C4 C1 -BOND C1 H11 C1 H12 -BOND C2 H21 C2 H22 -BOND C3 H31 C3 H32 -BOND C4 H41 C4 H42 -IC C1 C2 C3 C4 0.0000 0.00 25.00 0.00 0.0000 -IC C4 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C3 *C2 H21 0.0000 0.00 120.00 0.00 0.0000 -IC C1 C3 *C2 H22 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C1 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C1 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 - -RESI AZDO 0.00 ! C3H5NO beta-lactam, 2-azetidinone, lsk & kevo -GROUP -ATOM N1 NG2R43 -0.54 -ATOM H1 HGP1 0.36 -GROUP -ATOM C2 CG2R53 0.29 ! H32 H31 -ATOM O2 OG2D1 -0.47 ! \ / -GROUP ! C3 -ATOM C3 CG3C41 -0.01 ! / \ -ATOM H31 HGA2 0.09 ! H41--C4 C2=O2 -ATOM H32 HGA2 0.09 ! / \ / -GROUP ! H42 N1 -ATOM C4 CG3C41 0.01 ! | -ATOM H41 HGA2 0.09 ! H1 -ATOM H42 HGA2 0.09 - -BOND N1 H1 C2 O2 -BOND C3 H31 C3 H32 -BOND C4 H41 C4 H42 -BOND N1 C2 C2 C3 C3 C4 C4 N1 -IMPR C2 C3 N1 O2 -IC N1 C2 C3 C4 0.0000 0.00 15.00 0.00 0.0000 -IC C2 C4 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C3 N1 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C4 C2 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 N1 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 N1 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 - -RESI ZOIC 0.000 ! C7H6O2 neutral benzoic acid, jal -GROUP -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 ! H3 H2 -ATOM C3 CG2R61 -0.115 ! \ ___ / -ATOM H3 HGR61 0.115 ! C3---C2 O7 -ATOM C4 CG2R61 -0.115 ! / \ // -ATOM H4 HGR61 0.115 ! H4--C4 C1--C7 -ATOM C5 CG2R61 -0.115 ! \\ // \ -ATOM H5 HGR61 0.115 ! C5---C6 O8--H8 -ATOM C6 CG2R61 -0.115 ! / \ -ATOM H6 HGR61 0.115 ! H5 H6 -GROUP -ATOM C1 CG2R61 0.080 -ATOM C7 CG2O2 0.460 -ATOM O7 OG2D1 -0.460 -ATOM O8 OG311 -0.510 -ATOM H8 HGP1 0.430 - -BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 -BOND C4 C5 C5 H5 C5 C6 C6 H6 C6 C1 -BOND C1 C7 C7 O7 C7 O8 O8 H8 -IMPR C7 C1 O7 O8 -! Seed can be either C1 C2 C3 (line 1-2) OR C6 C1 C2 (line 2-3) -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C1 C6 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C2 *C1 C7 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C7 O8 0.0000 0.00 45.00 0.00 0.0000 -IC C1 O8 *C7 O7 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C7 O8 H8 0.0000 0.00 180.00 0.00 0.0000 - -RESI MBOA 0.000 ! C8H8O2 methylbenzoate, jal -GROUP -ATOM C2 CG2R61 -0.115 -ATOM H2 HGR61 0.115 ! H3 H2 -ATOM C3 CG2R61 -0.115 ! \ ___ / -ATOM H3 HGR61 0.115 ! C3---C2 O7 -ATOM C4 CG2R61 -0.115 ! / \ // -ATOM H4 HGR61 0.115 ! H4--C4 C1--C7 H81 -ATOM C5 CG2R61 -0.115 ! \\ // \ | -ATOM H5 HGR61 0.115 ! C5---C6 O8--C8--H83 -ATOM C6 CG2R61 -0.115 ! / \ | -ATOM H6 HGR61 0.115 ! H5 H6 H82 -GROUP -ATOM C1 CG2R61 0.080 -ATOM C7 CG2O2 0.460 -ATOM O7 OG2D1 -0.460 -ATOM O8 OG302 -0.310 -ATOM C8 CG331 -0.040 -ATOM H81 HGA3 0.090 -ATOM H82 HGA3 0.090 -ATOM H83 HGA3 0.090 - -BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 -BOND C4 C5 C5 H5 C5 C6 C6 H6 C6 C1 -BOND C1 C7 C7 O7 C7 O8 O8 C8 -BOND C8 H81 C8 H82 C8 H83 -IMPR C7 C1 O7 O8 -! Seed can be either C1 C2 C3 (line 1-2) OR C6 C1 C2 (line 2-3) -IC C1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C1 C2 C3 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C1 C6 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C2 *C1 C7 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C1 C7 O8 0.0000 0.00 45.00 0.00 0.0000 -IC C1 O8 *C7 O7 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C7 O8 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C7 O8 C8 H83 0.0000 0.00 180.00 0.00 0.0000 -IC O8 H83 *C8 H81 0.0000 0.00 120.00 0.00 0.0000 -IC O8 H83 *C8 H82 0.0000 0.00 -120.00 0.00 0.0000 - -RESI 1EOX 0.00 ! C2H4O 1-ethylene oxide, sc -GROUP -ATOM O1 OG3C31 -0.40 -ATOM C1 CG3C31 0.02 ! H2 H3 -ATOM H1 HGA2 0.09 ! \ / -ATOM H2 HGA2 0.09 ! H1--C1--C2--H4 -ATOM C2 CG3C31 0.02 ! \ / -ATOM H3 HGA2 0.09 ! O1 -ATOM H4 HGA2 0.09 - -BOND C1 H1 C1 H2 C2 H3 C2 H4 -BOND C1 O1 C2 O1 -BOND C1 C2 -IC C1 O1 *C2 H1 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 O1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 -IC O1 C2 *C1 H3 0.0000 0.00 120.00 0.00 0.0000 -IC O1 C2 *C1 H4 0.0000 0.00 -120.00 0.00 0.0000 - -RESI 1BOX 0.00 ! C4H8O 1-butene oxide, sc -GROUP -ATOM O1 OG3C31 -0.40 -ATOM C1 CG3C31 0.02 -ATOM H11 HGA2 0.09 -ATOM H12 HGA2 0.09 -ATOM C2 CG3C31 0.11 -ATOM H2 HGA1 0.09 -ATOM C3 CG321 -0.18 ! H12 H2 H31 H41 -ATOM H31 HGA2 0.09 ! \ | | | -ATOM H32 HGA2 0.09 ! H11--C1--C2--C3--C4--H42 -ATOM C4 CG331 -0.27 ! \ / | | -ATOM H41 HGA3 0.09 ! O1 H32 H43 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 H11 C1 H12 C2 H2 C3 H31 C3 H32 C4 H41 C4 H42 C4 H43 -BOND C1 O1 C2 O1 -BOND C1 C2 C2 C3 C3 C4 -IC C1 O1 *C2 C3 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 O1 *C2 H2 0.0000 0.00 120.00 0.00 0.0000 -IC O1 C2 *C1 H11 0.0000 0.00 120.00 0.00 0.0000 -IC O1 C2 *C1 H12 0.0000 0.00 -120.00 0.00 0.0000 -IC C1 C2 C3 C4 0.0000 0.00 -140.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C3 C4 H43 0.0000 0.00 180.00 0.00 0.0000 -IC C3 H43 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 H43 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 - -RESI PMST 0.00 ! C7H8O3S phenyl methanesulfonate, xxwy -GROUP -ATOM S1 SG3O2 0.24 -ATOM C2 CG331 0.05 -ATOM H21 HGA3 0.09 -ATOM H22 HGA3 0.09 ! O11 O12 HE1 HD1 -ATOM H23 HGA3 0.09 ! \\ // | | -ATOM O11 OG2P1 -0.32 ! S1 CE1--CD1 -ATOM O12 OG2P1 -0.32 ! / \ // \\ -ATOM O3 OG303 -0.24 ! H21--C2 O3---CZ CG--HG -ATOM CZ CG2R61 0.32 ! / | \ __ / -ATOM CE1 CG2R61 -0.115 ! H22 H23 CE2--CD2 -ATOM HE1 HGR61 0.115 ! | | -ATOM CE2 CG2R61 -0.115 ! HE2 HD2 -ATOM HE2 HGR61 0.115 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 - -BOND S1 C2 C2 H21 C2 H22 C2 H23 -BOND S1 O11 S1 O12 S1 O3 -BOND O3 CZ CZ CE1 CZ CE2 CE1 HE1 CE2 HE2 -BOND CE1 CD1 CE2 CD2 CD1 HD1 CD2 HD2 -BOND CD1 CG CD2 CG CG HG -IC C2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000 -IC C2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000 -IC O3 S1 C2 H21 0.0000 0.00 180.00 0.00 0.0000 -IC H21 S1 *C2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC H21 S1 *C2 H23 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 S1 O3 CZ 0.0000 0.00 180.00 0.00 0.0000 -IC S1 O3 CZ CE1 0.0000 0.00 90.00 0.00 0.0000 -IC O3 CE1 *CZ CE2 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CZ CE1 CD1 0.0000 0.00 0.00 0.00 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 -IC CZ CE1 CD1 CG 0.0000 0.00 0.00 0.00 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 -IC CG CE1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 -IC CG CE2 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000 - -RESI MSMT 0.00 ! CH5NO3S methyl sulfamate, xxwy -GROUP -ATOM S1 SG3O2 0.22 -ATOM N2 NG321 -0.46 -ATOM H21 HGP1 0.35 ! O11 O12 -ATOM H22 HGP1 0.35 ! \\ // -ATOM O11 OG2P1 -0.28 ! S1 H41 -ATOM O12 OG2P1 -0.28 ! / \ / -ATOM O3 OG303 -0.24 ! H21--N2 O3---C4--H42 -ATOM C4 CG331 0.07 ! / \ -ATOM H41 HGA3 0.09 ! H22 H43 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND S1 N2 N2 H21 N2 H22 -BOND S1 O11 S1 O12 S1 O3 -BOND O3 C4 C4 H41 C4 H42 C4 H43 -IC N2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000 -IC N2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000 -IC O3 S1 N2 H21 0.0000 0.00 -60.00 0.00 0.0000 -IC H21 S1 *N2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC N2 S1 O3 C4 0.0000 0.00 180.00 0.00 0.0000 -IC S1 O3 C4 H41 0.0000 0.00 180.00 0.00 0.0000 -IC H41 O3 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC H41 O3 *C4 H43 0.0000 0.00 -120.00 0.00 0.0000 - -RESI PSMT 0.00 ! C6H7NO3S phenyl sulfamate, xxwy -GROUP -ATOM S1 SG3O2 0.22 -ATOM N2 NG321 -0.46 -ATOM H21 HGP1 0.35 ! O11 O12 HE1 HD1 -ATOM H22 HGP1 0.35 ! \\ // | | -ATOM O11 OG2P1 -0.28 ! S1 CE1--CD1 -ATOM O12 OG2P1 -0.28 ! / \ // \\ -ATOM O3 OG303 -0.24 ! H21--N2 O3---CZ CG--HG -ATOM CZ CG2R61 0.34 ! / \ __ / -ATOM CE1 CG2R61 -0.115 ! H22 CE2--CD2 -ATOM HE1 HGR61 0.115 ! | | -ATOM CE2 CG2R61 -0.115 ! HE2 HD2 -ATOM HE2 HGR61 0.115 -ATOM CD1 CG2R61 -0.115 -ATOM HD1 HGR61 0.115 -ATOM CD2 CG2R61 -0.115 -ATOM HD2 HGR61 0.115 -ATOM CG CG2R61 -0.115 -ATOM HG HGR61 0.115 - -BOND S1 N2 N2 H21 N2 H22 -BOND S1 O11 S1 O12 S1 O3 -BOND O3 CZ CZ CE1 CZ CE2 CE1 HE1 CE2 HE2 -BOND CE1 CD1 CE2 CD2 CD1 HD1 CD2 HD2 -BOND CD1 CG CD2 CG CG HG -IC N2 O3 *S1 O11 0.0000 0.00 113.00 0.00 0.0000 -IC N2 O3 *S1 O12 0.0000 0.00 -113.00 0.00 0.0000 -IC O3 S1 N2 H21 0.0000 0.00 -60.00 0.00 0.0000 -IC H21 S1 *N2 H22 0.0000 0.00 120.00 0.00 0.0000 -IC N2 S1 O3 CZ 0.0000 0.00 180.00 0.00 0.0000 -IC S1 O3 CZ CE1 0.0000 0.00 90.00 0.00 0.0000 -IC O3 CE1 *CZ CE2 0.0000 0.00 180.00 0.00 0.0000 -IC CE2 CZ CE1 CD1 0.0000 0.00 0.00 0.00 0.0000 -IC CE1 CZ CE2 CD2 0.0000 0.00 0.00 0.00 0.0000 -IC CZ CE1 CD1 CG 0.0000 0.00 0.00 0.00 0.0000 -IC CZ CD1 *CE1 HE1 0.0000 0.00 180.00 0.00 0.0000 -IC CZ CD2 *CE2 HE2 0.0000 0.00 180.00 0.00 0.0000 -IC CG CE1 *CD1 HD1 0.0000 0.00 180.00 0.00 0.0000 -IC CG CE2 *CD2 HD2 0.0000 0.00 180.00 0.00 0.0000 -IC CD1 CD2 *CG HG 0.0000 0.00 180.00 0.00 0.0000 - -RESI OBTZ 0.00 ! C7H8N2O2S 1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine model compound for drug hydrochlorothiazide, xxwy -GROUP -ATOM S1 SG3O2 0.33 -ATOM N2 NG311 -0.55 -ATOM H2 HGP1 0.38 ! H6 H4 -ATOM O11 OG2P1 -0.34 ! | | -ATOM O12 OG2P1 -0.34 ! C6 N4 H31 -ATOM C3 CG321 0.29 ! // \ / \ / -ATOM H31 HGA2 0.09 ! H7---C7 C5 C3---H32 -ATOM H32 HGA2 0.09 ! | || | -ATOM N4 NG311 -0.76 ! H8---C8 C10 N2---H2 -ATOM H4 HGPAM1 0.39 ! \\ / \ / -ATOM C5 CG2R61 0.32 ! C9 S1 -ATOM C6 CG2R61 -0.115 ! | // \\ -ATOM H6 HGR61 0.115 ! H9 O11 O12 -ATOM C7 CG2R61 -0.115 -ATOM H7 HGR61 0.115 -ATOM C8 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM C9 CG2R61 -0.115 -ATOM H9 HGR61 0.115 -ATOM C10 CG2R61 0.100 - -BOND S1 N2 N2 C3 C3 N4 N4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 S1 -BOND C5 C10 S1 O11 S1 O12 N2 H2 C3 H31 -BOND C3 H32 N4 H4 C6 H6 C7 H7 C8 H8 C9 H9 -IC C5 C10 S1 N2 0.0000 0.00 -20.00 0.00 0.0000 -IC S1 C10 C5 N4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 N4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC S1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC C10 N2 *S1 O11 0.0000 0.00 -120.00 0.00 0.0000 -IC C10 N2 *S1 O12 0.0000 0.00 120.00 0.00 0.0000 -IC S1 C3 *N2 H2 0.0000 0.00 120.00 0.00 0.0000 -IC N2 N4 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000 -IC N2 N4 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *N4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI AOBT 0.00 ! C8H12N2O2S acyclic model compound for OBTZ, xxwy -GROUP -ATOM S1 SG3O2 0.56 -ATOM N2 NG311 -0.60 -ATOM H2 HGP1 0.37 -ATOM O11 OG2P1 -0.43 ! H6 H4 -ATOM O12 OG2P1 -0.43 ! | | -ATOM C3 CG321 0.21 ! C6 N4 H31 -ATOM H31 HGA2 0.09 ! // \ / \ / -ATOM H32 HGA2 0.09 ! H7---C7 C5 C3---H32 -ATOM N4 NG311 -0.56 ! | || | -ATOM H4 HGPAM1 0.37 ! H8---C8 C10 N2--H2 HS1 -ATOM C5 CG2R61 0.05 ! \\ / | \ / -ATOM C6 CG2R61 -0.115 ! C9 H10 S1---CS--HS2 -ATOM H6 HGR61 0.115 ! | // \\ \ -ATOM C7 CG2R61 -0.115 ! H9 O11 O12 HS3 -ATOM H7 HGR61 0.115 -ATOM C8 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM C9 CG2R61 -0.115 -ATOM H9 HGR61 0.115 -ATOM C10 CG2R61 -0.115 -ATOM H10 HGR61 0.115 -ATOM CS CG331 0.010 -ATOM HS1 HGA3 0.090 -ATOM HS2 HGA3 0.090 -ATOM HS3 HGA3 0.090 - -BOND S1 N2 N2 C3 C3 N4 N4 C5 C5 C6 -BOND C6 C7 C7 C8 C8 C9 C9 C10 C10 H10 -BOND C5 C10 S1 O11 S1 O12 N2 H2 C3 H31 -BOND C3 H32 N4 H4 C6 H6 C7 H7 C8 H8 C9 H9 -BOND S1 CS CS HS1 CS HS2 CS HS3 -IC CS S1 N2 C3 0.0000 0.00 -60.00 0.00 0.0000 -IC S1 N2 C3 N4 0.0000 0.00 180.00 0.00 0.0000 -IC N2 C3 N4 C5 0.0000 0.00 60.00 0.00 0.0000 -IC C3 N4 C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC N4 C6 *C5 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C6 C5 C10 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC N2 S1 CS HS1 0.0000 0.00 180.00 0.00 0.0000 -IC HS1 S1 *CS HS2 0.0000 0.00 120.00 0.00 0.0000 -IC HS1 S1 *CS HS3 0.0000 0.00 -120.00 0.00 0.0000 -IC CS N2 *S1 O11 0.0000 0.00 -120.00 0.00 0.0000 -IC CS N2 *S1 O12 0.0000 0.00 120.00 0.00 0.0000 -IC S1 C3 *N2 H2 0.0000 0.00 120.00 0.00 0.0000 -IC N2 N4 *C3 H31 0.0000 0.00 -120.00 0.00 0.0000 -IC N2 N4 *C3 H32 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *N4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C5 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 - -!New compounds by "team CGenFF", Feb 15 -RESI 2BTY 0.000 ! C4H6 2-butyne, kevo & rima -GROUP -ATOM C1 CG331 -0.19 -ATOM H11 HGA3 0.09 -ATOM H12 HGA3 0.09 -ATOM H13 HGA3 0.09 ! H11 H41 -ATOM C2 CG1T1 -0.08 ! | __ | -GROUP ! H12--C1--C2==C3--C4--H42 -ATOM C3 CG1T1 -0.08 ! | | -ATOM C4 CG331 -0.19 ! H13 H43 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND C1 C2 C2 C3 C3 C4 -BOND C1 H11 C1 H12 C1 H13 -BOND C4 H41 C4 H42 C4 H43 -!!Just a test -!DIHE H11 C2 C3 H41 -!DIHE H11 C2 C3 H42 -!DIHE H11 C2 C3 H43 -!DIHE H12 C2 C3 H41 -!DIHE H12 C2 C3 H42 -!DIHE H12 C2 C3 H43 -!DIHE H13 C2 C3 H41 -!DIHE H13 C2 C3 H42 -!DIHE H13 C2 C3 H43 -IC C1 C2 C3 C4 0.0000 179.90 0.00 179.90 0.0000 -IC C3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000 -IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000 -IC C2 C3 C4 H41 0.0000 179.90 0.00 0.00 0.0000 -IC C3 H41 *C4 H42 0.0000 0.00 120.00 0.00 0.0000 -IC C3 H41 *C4 H43 0.0000 0.00 240.00 0.00 0.0000 - -RESI PRPY 0.000 ! C3H4 propyne, xxwy, mnoon, rima & kevo -GROUP -ATOM C1 CG331 -0.14 -ATOM H11 HGA3 0.09 ! H11 -ATOM H12 HGA3 0.09 ! | __ -ATOM H13 HGA3 0.09 ! H12--C1--C2==C3--H31 -ATOM C2 CG1T1 -0.01 ! | -ATOM C3 CG1T2 -0.41 ! H13 -ATOM H31 HGPAM1 0.29 - -BOND C1 C2 C2 C3 C3 H31 -BOND C1 H11 C1 H12 C1 H13 -IC C1 C2 C3 H31 0.0000 179.90 0.00 179.90 0.0000 -IC C3 C2 C1 H11 0.0000 179.90 0.00 0.00 0.0000 -IC C2 H11 *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC C2 H11 *C1 H13 0.0000 0.00 240.00 0.00 0.0000 - -RESI CYPE 0.000 ! C5H8 cyclopentene abar & rima -GROUP -ATOM C1 CG2R51 -0.12 -ATOM H1 HGR51 0.12 -ATOM C2 CG2R51 -0.12 ! H2 H31 H32 -ATOM H2 HGR51 0.12 ! \ \ / -ATOM C3 CG3C52 -0.18 ! C2---C3 H41 -ATOM H31 HGA2 0.09 ! || \ / -ATOM H32 HGA2 0.09 ! || C4 -ATOM C4 CG3C52 -0.18 ! || / \ -ATOM H41 HGA2 0.09 ! C1---C5 H42 -ATOM H42 HGA2 0.09 ! / / \ -ATOM C5 CG3C52 -0.18 ! H1 H51 H52 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND C1 C2 C1 C5 C1 H1 C2 C3 C2 H2 -BOND C3 C4 C3 H31 C3 H32 -BOND C4 C5 C4 H41 C4 H42 C5 H51 C5 H52 -IC C1 C2 C3 C4 0.0000 0.00 0.0 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.0 0.00 0.0000 -IC C5 C2 *C1 H1 0.0000 0.00 180.0 0.00 0.0000 -IC C1 C3 *C2 H2 0.0000 0.00 180.0 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.0 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.0 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.0 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.0 0.00 0.0000 -IC C4 C1 *C5 H51 0.0000 0.00 120.0 0.00 0.0000 -IC C4 C1 *C5 H52 0.0000 0.00 -120.0 0.00 0.0000 - -RESI 13BPO 0.00 ! C8H8N2 1,3-bipyrrole, lf -GROUP -ATOM N1 NG2R57 -0.35 -ATOM C2 CG2R51 -0.04 -ATOM H2 HGR52 0.14 -ATOM C3 CG2R51 -0.25 -ATOM H3 HGR51 0.15 -ATOM C4 CG2R51 -0.25 ! H4 H5 H9 H10 -ATOM H4 HGR51 0.15 ! \ / \ / -ATOM C5 CG2R51 -0.04 ! C4==C5 C9==C10 -ATOM H5 HGR52 0.14 ! | \ / | -ATOM N6 NG2R51 -0.35 ! | N1--C8 | -ATOM H6 HGP1 0.35 ! | / \ | -ATOM C7 CG2R51 -0.04 ! C3==C2 C7--N6 -ATOM H7 HGR52 0.14 ! / \ / \ -ATOM C8 CG2R57 0.25 ! H3 H2 H7 H6 -ATOM C9 CG2R51 -0.25 -ATOM H9 HGR51 0.15 -ATOM C10 CG2R51 -0.04 -ATOM H10 HGR52 0.14 - -BOND N1 C5 N1 C2 N1 C8 C2 C3 C2 H2 -BOND C3 C4 C3 H3 C4 C5 C4 H4 C5 H5 -BOND N6 C10 N6 C7 N6 H6 C7 C8 C7 H7 -BOND C8 C9 C9 C10 C9 H9 C10 H10 -IC N1 C8 C7 N6 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C8 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C8 C2 *N1 C5 0.0000 0.00 180.00 0.00 0.0000 -IC C8 N1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C8 N1 C5 C4 0.0000 0.00 180.00 0.00 0.0000 -IC C8 N6 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C10 *N6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C8 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C3 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 N1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 - -RESI 11BPO 0.00 ! C8H8N2 1,1-bipyrrole, lf -GROUP -ATOM C2 CG2R51 -0.04 -ATOM H2 HGR52 0.14 -ATOM N1 NG2R57 0.00 -ATOM C5 CG2R51 -0.04 -ATOM H5 HGR52 0.14 -ATOM C4 CG2R51 -0.25 ! H4 H5 H7 H8 -ATOM H4 HGR51 0.15 ! \ / \ / -ATOM C3 CG2R51 -0.25 ! C4==C5 C7==C8 -ATOM H3 HGR51 0.15 ! | \ / | -ATOM C8 CG2R51 -0.25 ! | N1--N6 | -ATOM H8 HGR51 0.15 ! | / \ | -ATOM C7 CG2R51 -0.04 ! C3==C2 C10==C9 -ATOM H7 HGR52 0.14 ! / \ / \ -ATOM N6 NG2R57 0.00 ! H3 H2 H10 H9 -ATOM C10 CG2R51 -0.04 -ATOM H10 HGR52 0.14 -ATOM C9 CG2R51 -0.25 -ATOM H9 HGR51 0.15 - -BOND C2 H2 C2 N1 C2 C3 N1 C5 N1 N6 -BOND C5 H5 C5 C4 C4 H4 C4 C3 C3 H3 -BOND C8 H8 C8 C7 C8 C9 C7 H7 -BOND C7 N6 N6 C10 C10 H10 C10 C9 C9 H9 -IC N1 N6 C7 C8 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C7 *N6 C10 0.0000 0.00 180.00 0.00 0.0000 -IC N1 N6 C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C7 N6 N1 C2 0.0000 0.00 0.00 0.00 0.0000 -IC N6 C2 *N1 C5 0.0000 0.00 180.00 0.00 0.0000 -IC N6 N1 C5 C4 0.0000 0.00 180.00 0.00 0.0000 -IC N6 N1 C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 - -RESI 33BPO 0.00 ! C8H8N2 3,3-bipyrrole, lf -GROUP -ATOM C5 CG2R51 -0.04 -ATOM H5 HGR52 0.14 -ATOM C4 CG2R57 -0.10 -ATOM C3 CG2R51 -0.25 -ATOM H3 HGR51 0.15 -ATOM C2 CG2R51 -0.04 ! H2 H3 H9 H10 -ATOM H2 HGR52 0.14 ! \ / \ / -ATOM N1 NG2R51 -0.35 ! C2==C3 C9==C10 -ATOM H1 HGP1 0.35 ! | \ / | -ATOM C10 CG2R51 -0.04 ! | C4--C8 | -ATOM H10 HGR52 0.14 ! | // \\ | -ATOM C9 CG2R51 -0.25 ! N1--C5 C7--N6 -ATOM H9 HGR51 0.15 ! / \ / \ -ATOM C8 CG2R57 -0.10 ! H1 H5 H7 H6 -ATOM C7 CG2R51 -0.04 -ATOM H7 HGR52 0.14 -ATOM N6 NG2R51 -0.35 -ATOM H6 HGP1 0.35 - -BOND C5 H5 C5 C4 C5 N1 C4 C3 C4 C8 -BOND C3 H3 C3 C2 C2 H2 C2 N1 N1 H1 -BOND C10 H10 C10 C9 C10 N6 C9 H9 -BOND C9 C8 C8 C7 C7 H7 C7 N6 N6 H6 -IC C4 C8 C7 N6 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C8 C9 C10 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C8 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C8 C5 *C4 C3 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C4 C3 C2 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C4 C5 N1 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C5 *N1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C3 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C4 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C10 *N6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC N6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N6 C9 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 - -RESI TRZ2 0.00 ! C2H3N3 2H-1,2,3-triazole, lf -GROUP ! H4 -ATOM C4 CG2R52 0.06 ! \ -ATOM H4 HGR52 0.16 ! C4==N3 -ATOM C5 CG2R52 0.06 ! | \ -ATOM H5 HGR52 0.16 ! | N2--H2 -ATOM N1 NG2R50 -0.55 ! | / -ATOM N2 NG2R51 0.39 ! C5==N1 -ATOM H2 HGP1 0.27 ! / -ATOM N3 NG2R50 -0.55 ! H5 - -BOND C4 H4 C4 C5 C4 N3 C5 H5 -BOND C5 N1 N1 N2 N2 H2 N2 N3 -IC N1 N2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC N2 N3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC N1 N3 *N2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 N1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 - -RESI 22BPY 0.000 ! C10H8N2 2,2'-bipyridine, kevo -GROUP -ATOM N1 NG2R60 -0.600 -ATOM C2 CG2R67 0.300 ! H5 -ATOM C3 CG2R61 -0.115 ! | -ATOM H3 HGR61 0.115 ! C5 -ATOM C4 CG2R61 -0.115 ! // \ -ATOM H4 HGR61 0.115 ! H6--C6 C4--H4 -ATOM C5 CG2R61 -0.115 ! | || -ATOM H5 HGR61 0.115 ! N1 C3--H3 -ATOM C6 CG2R61 0.180 ! \\ / -ATOM H6 HGR62 0.120 ! C2 -GROUP ! | -ATOM N7 NG2R60 -0.600 ! C8 -ATOM C8 CG2R67 0.300 ! // \ -ATOM C9 CG2R61 -0.115 ! H9--C9 N7 -ATOM H9 HGR61 0.115 ! | || -ATOM C10 CG2R61 -0.115 ! H10-C10 C12-H12 -ATOM H10 HGR61 0.115 ! \\ / -ATOM C11 CG2R61 -0.115 ! C11 -ATOM H11 HGR61 0.115 ! | -ATOM C12 CG2R61 0.180 ! H11 -ATOM H12 HGR62 0.120 - -BOND N1 C2 C2 C3 C3 C4 C4 C5 C5 C6 -BOND C6 N1 C3 H3 C4 H4 C5 H5 C6 H6 -BOND C2 C8 -BOND N7 C8 C8 C9 C9 C10 C10 C11 C11 C12 -BOND C12 N7 C9 H9 C10 H10 C11 H11 C12 H12 -!Special! Use IC SEED C2 C8 N7 for cleaner dipoles for asymmetric conformations! -IC C8 N1 *C2 C3 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C2 N1 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C3 C4 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C6 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N1 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC N1 C2 C8 N7 0.0000 0.00 175.00 0.00 0.0000 ! deliberate distortion -IC C2 N7 *C8 C9 0.0000 0.00 180.00 0.00 0.0000 ! use in reverse order as IC SEED -IC N7 C8 C9 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C9 C8 N7 C12 0.0000 0.00 0.00 0.00 0.0000 -IC C8 C9 C10 C11 0.0000 0.00 0.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 C11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C12 *C11 H11 0.0000 0.00 180.00 0.00 0.0000 -IC C11 N7 *C12 H12 0.0000 0.00 180.00 0.00 0.0000 - -RESI ETRZ 0.000 ! C4H7N3 1-ethyl-1,2,3-trizaole, kevo -GROUP -ATOM N1 NG2R51 0.28 -ATOM N2 NG2R50 -0.37 -ATOM N3 NG2R50 -0.41 -ATOM C4 CG2R51 0.25 ! H4 H5 H71 H72 -ATOM H4 HGR52 0.11 ! \ ___ / | / -ATOM C5 CG2R51 -0.35 ! C4---C5 C7--H73 -ATOM H5 HGR52 0.20 ! | \ / -ATOM C6 CG321 0.11 ! | N1---C6 -ATOM H61 HGA2 0.09 ! |___ / | \ -ATOM H62 HGA2 0.09 ! N3---N2 H61 H62 -GROUP -ATOM C7 CG331 -0.27 -ATOM H71 HGA3 0.09 -ATOM H72 HGA3 0.09 -ATOM H73 HGA3 0.09 - -BOND N1 C5 N1 N2 N1 C6 N2 N3 N3 C4 -BOND C4 C5 C4 H4 C5 H5 C6 C7 C6 H61 -BOND C6 H62 C7 H71 C7 H72 C7 H73 -IC N1 N2 N3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC N3 N2 N1 C5 0.0000 0.00 0.00 0.00 0.0000 -IC N3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C4 N1 *C5 H5 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N2 *N1 C6 0.0000 0.00 180.00 0.00 0.0000 -IC N2 N1 C6 C7 0.0000 0.00 90.00 0.00 0.0000 ! rotatable bond -IC N1 C7 *C6 H61 0.0000 0.00 120.00 0.00 0.0000 -IC N1 C7 *C6 H62 0.0000 0.00 -120.00 0.00 0.0000 -IC N1 C6 C7 H73 0.0000 0.00 180.00 0.00 0.0000 -IC C6 H73 *C7 H71 0.0000 0.00 120.00 0.00 0.0000 -IC C6 H73 *C7 H72 0.0000 0.00 -120.00 0.00 0.0000 - -RESI YTHY 0.00 ! C8H6N2O2 2,4(1H,3H)-quinazolinedione (CAS # 86-96-4), isg -GROUP -ATOM C1 CG2R61 -0.115 -ATOM C2 CG2R61 -0.115 -ATOM C3 CG2R61 -0.115 -ATOM C4 CG2R62 0.340 -ATOM C5 CG2R62 -0.070 ! H6 O8 -ATOM C6 CG2R61 -0.115 ! | || -ATOM H6 HGR61 0.115 ! C6 C8 H9 -ATOM C8 CG2R63 0.510 ! // \ / \ / -ATOM N9 NG2R61 -0.570 ! H1--C1 C5 N9 -ATOM C10 CG2R63 0.450 ! | || | -ATOM N11 NG2R61 -0.490 ! H2--C2 C4 C10 -ATOM H11 HGP1 0.360 ! \\ / \ / \\ -ATOM O10 OG2D4 -0.450 ! C3 N11 O10 -ATOM H9 HGP1 0.390 ! | | -ATOM O8 OG2D4 -0.470 ! H3 H11 -ATOM H3 HGR61 0.115 -ATOM H2 HGR61 0.115 -ATOM H1 HGR61 0.115 - -BOND C1 C2 C1 H1 C2 C3 C2 H2 C3 C4 C3 H3 -BOND C4 C5 C5 C6 C5 C8 C6 C1 C6 H6 C8 N9 -BOND C8 O8 N9 C10 N9 H9 C10 N11 C10 O10 N11 C4 N11 H11 -IMPR C8 C5 N9 O8 -IMPR C10 N9 N11 O10 -IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C4 N11 C10 0.0000 0.00 -1.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 - -RESI RIN 0.000 ! C9H6O2 coumarin (CAS # 91-64-5), isg -GROUP -ATOM C7 CG2R61 -0.115 -ATOM C6 CG2R61 -0.115 -ATOM C5 CG2R62 -0.010 -ATOM C10 CG2R62 0.400 ! H6 H4 -ATOM C9 CG2R61 -0.115 ! | | -ATOM C8 CG2R61 -0.115 ! C6 C4 H3 -ATOM H4 HGR62 0.230 ! // \ / \\ / -ATOM H7 HGR61 0.115 ! H7--C7 C5 C3 -ATOM H6 HGR61 0.115 ! | || | -ATOM C4 CG2R62 -0.230 ! H8--C8 C10 C2 -ATOM H9 HGR61 0.115 ! \\ / \ / \\ -ATOM H8 HGR61 0.115 ! C9 O1 O2 -ATOM C3 CG2R62 -0.260 ! | -ATOM H3 HGR62 0.200 ! H9 -ATOM O1 OG3R60 -0.360 -ATOM C2 CG2R63 0.490 -ATOM O2 OG2D4 -0.460 - -BOND C7 C6 C7 C8 C7 H7 C6 C5 C6 H6 C5 C10 C5 C4 -BOND C10 C9 C10 O1 C9 C8 C9 H9 C8 H8 H4 C4 C4 C3 -BOND C3 H3 C3 C2 O1 C2 C2 O2 -IMPR C2 C3 O2 O1 -IC C5 C10 O1 C2 0.0000 0.00 -1.00 0.00 0.0000 -IC O1 C10 C5 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C10 C5 C4 C3 0.0000 0.00 0.00 0.00 0.0000 -IC O1 C5 *C10 C9 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C10 *C5 C6 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C5 C6 C7 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C10 C9 C8 0.0000 0.00 0.00 0.00 0.0000 -IC O1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C7 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C8 *C7 H7 0.0000 0.00 180.00 0.00 0.0000 -IC C7 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 - -RESI YTS2 0.00 ! C8H6N2S2 2,4(1H,3H)-quinazolinedithione (CAS # 5993-69-1), isg -GROUP -ATOM C1 CG2R61 -0.115 -ATOM C2 CG2R61 -0.115 -ATOM C3 CG2R61 -0.115 -ATOM C4 CG2R61 0.490 -ATOM C5 CG2R61 0.120 ! H6 S8 -ATOM C6 CG2R61 -0.115 ! | || -ATOM H1 HGR61 0.115 ! C6 C8 H9 -ATOM H2 HGR61 0.115 ! // \ / \ / -ATOM H3 HGR61 0.115 ! H1--C1 C5 N9 -ATOM H6 HGR61 0.115 ! | || | -ATOM C8 CG2R63 0.100 ! H2--C2 C4 C10 -ATOM S8 SG2D1 -0.240 ! \\ / \ / \\ -ATOM N9 NG2R61 -0.600 ! C3 N11 S10 -ATOM H9 HGP1 0.420 ! | | -ATOM C10 CG2R63 0.140 ! H3 H11 -ATOM S10 SG2D1 -0.240 -ATOM N11 NG2R61 -0.600 -ATOM H11 HGP1 0.410 - -BOND C1 C2 C2 C3 C3 C4 C4 C5 C5 C6 H1 C1 H2 C2 -BOND H3 C3 H6 C6 C5 C8 C8 S8 C8 N9 N9 H9 N9 C10 -BOND C10 S10 C10 N11 N11 H11 N11 C4 C6 C1 -IMPR C8 C5 N9 S8 -IMPR C10 N9 N11 S10 -IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N9 *C8 S8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N9 N11 *C10 S10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 - -RESI YT4S 0.00 ! C8H6N2OS 2,3-dihydro-2-thioxo-4(1H)-quinazolinone (CAS # 13906-09-7), isg -GROUP -ATOM C1 CG2R61 -0.115 -ATOM C2 CG2R61 -0.115 -ATOM C3 CG2R61 -0.115 -ATOM C4 CG2R62 0.360 -ATOM C5 CG2R62 -0.050 ! H6 O8 -ATOM C6 CG2R61 -0.115 ! | || -ATOM H1 HGR61 0.115 ! C6 C8 H9 -ATOM H2 HGR61 0.115 ! // \ / \ / -ATOM H3 HGR61 0.115 ! H1--C1 C5 N9 -ATOM H6 HGR61 0.115 ! | || | -ATOM C8 CG2R63 0.500 ! H2--C2 C4 C10 -ATOM O8 OG2D4 -0.460 ! \\ / \ / \\ -ATOM N9 NG2R61 -0.410 ! C3 N11 S10 -ATOM H9 HGP1 0.370 ! | | -ATOM C10 CG2R63 -0.100 ! H3 H11 -ATOM S10 SG2D1 -0.240 -ATOM N11 NG2R61 -0.290 -ATOM H11 HGP1 0.320 - -BOND C1 C2 C1 H1 C1 C6 C2 C3 C2 H2 C3 C4 C3 H3 C4 C5 -BOND C4 N11 C5 C8 C5 C6 C6 H6 N11 H11 N11 C10 C10 S10 C10 N9 -BOND N9 H9 N9 C8 C8 O8 -IMPR C8 C5 N9 O8 -IMPR C10 N11 N9 S10 -IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N9 N11 *C10 S10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 - -RESI YT2S 0.00 ! C8H6N2OS 3,4-dihydro-4-thioxo-2(1H)-quinazolinone (CAS # 17796-47-3) isg -GROUP -ATOM C1 CG2R61 -0.115 -ATOM C2 CG2R61 -0.115 -ATOM C3 CG2R61 -0.115 -ATOM C4 CG2R62 0.340 -ATOM C5 CG2R62 -0.040 ! H6 S8 -ATOM C6 CG2R61 -0.115 ! | || -ATOM C8 CG2R63 0.110 ! C6 C8 H9 -ATOM S8 SG2D1 -0.280 ! // \ / \ / -ATOM N9 NG2R61 -0.310 ! H1--C1 C5 N9 -ATOM H9 HGP1 0.310 ! | || | -ATOM C10 CG2R63 0.440 ! H2--C2 C4 C10 -ATOM O10 OG2D4 -0.450 ! \\ / \ / \\ -ATOM N11 NG2R61 -0.490 ! C3 N11 O10 -ATOM H11 HGP1 0.370 ! | | -ATOM H1 HGR61 0.115 ! H3 H11 -ATOM H2 HGR61 0.115 -ATOM H3 HGR61 0.115 -ATOM H6 HGR61 0.115 - -BOND C1 C6 C1 H1 C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 -BOND C4 C5 C4 N11 C5 C6 C6 H6 C5 C8 C8 S8 C8 N9 -BOND N9 H9 N9 C10 C10 O10 C10 N11 N11 H11 -IMPR C8 C5 N9 S8 -IMPR C10 N9 N11 O10 -IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N9 *C8 S8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 - -RESI TC243C 0.00 ! C8H6N2O 4(3H)-quinazolinone (CAS # 491-36-1), isg -GROUP -ATOM H10 HGR62 0.150 -ATOM H3 HGR61 0.115 -ATOM H2 HGR61 0.115 -ATOM H1 HGR61 0.115 ! H6 O8 -ATOM H6 HGR61 0.115 ! | || -ATOM H9 HGP1 0.350 ! C6 C8 H9 -ATOM C10 CG2R64 0.440 ! // \ / \ / -ATOM N11 NG2R62 -0.770 ! H1--C1 C5 N9 -ATOM C4 CG2R62 0.340 ! | || | -ATOM C3 CG2R61 -0.115 ! H2--C2 C4 C10 -ATOM C2 CG2R61 -0.115 ! \\ / \ // \ -ATOM C1 CG2R61 -0.115 ! C3 N11 H10 -ATOM C6 CG2R61 -0.115 ! | -ATOM C5 CG2R62 0.190 ! H3 -ATOM C8 CG2R63 0.090 -ATOM O8 OG2D4 -0.400 -ATOM N9 NG2R61 -0.390 - -BOND C10 H10 C10 N11 C10 N9 N11 C4 C4 C3 C4 C5 C3 H3 -BOND C3 C2 C2 H2 C2 C1 C1 H1 C1 C6 C6 H6 C6 C5 -BOND C5 C8 C8 O8 C8 N9 N9 H9 -IMPR C8 C5 N9 O8 -IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C5 *C4 N11 0.0000 0.00 180.00 0.00 0.0000 -IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C8 N9 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C5 N9 *C8 O8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *N9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC N9 N11 *C10 H10 0.0000 0.00 180.00 0.00 0.0000 - -RESI 4PYO 0.00 ! C5H5NO 4(1H)-pyridinone (CAS # 108-96-3), isg -GROUP -ATOM O1 OG2D4 -0.57 -ATOM C1 CG2R63 0.46 -ATOM C21 CG2R62 -0.38 ! H22 H32 -ATOM C31 CG2R62 -0.07 ! | | -ATOM N1 NG2R61 -0.11 ! C22==C32 -ATOM C32 CG2R62 -0.07 ! / \ -ATOM C22 CG2R62 -0.38 ! O1==C1 N1--H1 -ATOM H21 HGR62 0.22 ! \ / -ATOM H22 HGR62 0.22 ! C21==C31 -ATOM H32 HGR62 0.20 ! | | -ATOM H31 HGR62 0.20 ! H21 H31 -ATOM H1 HGP1 0.28 - -BOND O1 C1 C1 C21 C21 H21 C21 C31 C31 H31 C31 N1 N1 H1 -BOND N1 C32 C32 H32 C32 C22 C22 H22 C22 C1 -IMPR C1 C21 C22 O1 -IC C1 C22 C32 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C22 C32 N1 C31 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C32 N1 C31 C21 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C22 C21 *C1 O1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C32 C1 *C22 H22 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C31 C1 *C21 H21 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C22 *C32 H32 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C21 *C31 H31 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C32 C31 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case - -RESI 1PH4PO 0.00 ! C11H9NO 1-phenyl-4(1H)-pyridinone (CAS # 39076-91-0), isg -GROUP -ATOM O4 OG2D4 -0.570 -ATOM C4 CG2R63 0.460 -ATOM C3 CG2R62 -0.380 -ATOM C2 CG2R62 -0.070 -ATOM N1 NG2R67 -0.110 -ATOM C6 CG2R62 -0.070 -ATOM C5 CG2R62 -0.380 -ATOM H3 HGR62 0.220 ! H5 H6 H8 H9 -ATOM H5 HGR62 0.220 ! | | | | -ATOM H6 HGR62 0.200 ! C5==C6 C8==C9 -ATOM H2 HGR62 0.200 ! / \ / \ -ATOM C7 CG2R67 0.280 ! O4==C4 N1--C7 C10--H10 -ATOM C8 CG2R61 -0.115 ! \ / \\ // -ATOM C9 CG2R61 -0.115 ! C3==C2 C12--C11 -ATOM C10 CG2R61 -0.115 ! | | | | -ATOM C11 CG2R61 -0.115 ! H3 H2 H12 H11 -ATOM C12 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM H9 HGR61 0.115 -ATOM H10 HGR61 0.115 -ATOM H11 HGR61 0.115 -ATOM H12 HGR61 0.115 - -BOND O4 C4 C4 C3 C4 C5 C3 C2 C3 H3 C5 H5 C2 N1 C2 H2 C5 C6 -BOND C6 H6 C6 N1 N1 C7 C7 C8 C7 C12 C12 C11 C12 H12 C8 C9 C8 H8 -BOND C11 C10 C11 H11 C9 C10 C9 H9 C10 H10 -IMPR C4 C3 C5 O4 -IC C4 C5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C5 C3 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C3 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI 21QU 0.00 ! C9H7NO 2(1H)-quinolinone (CAS # 59-31-4), isg -GROUP -ATOM C1 CG2R61 -0.115 -ATOM C2 CG2R61 -0.115 -ATOM C3 CG2R61 -0.115 -ATOM C4 CG2R62 0.280 -ATOM C5 CG2R62 -0.090 ! H6 H8 -ATOM C6 CG2R61 -0.115 ! | | -ATOM H11 HGP1 0.300 ! C6 C8 H9 -ATOM C8 CG2R62 -0.200 ! // \ / \\ / -ATOM C9 CG2R62 -0.180 ! H1--C1 C5 C9 -ATOM C10 CG2R63 0.240 ! | || | -ATOM N11 NG2R61 -0.260 ! H2--C2 C4 C10 -ATOM H6 HGR61 0.115 ! \\ / \ / \\ -ATOM H1 HGR61 0.115 ! C3 N11 O10 -ATOM H2 HGR61 0.115 ! | | -ATOM H3 HGR61 0.115 ! H3 H11 -ATOM H8 HGR62 0.220 -ATOM H9 HGR62 0.180 -ATOM O10 OG2D4 -0.490 - -BOND O10 C10 N11 C10 N11 H11 N11 C4 C10 C9 H3 C3 H2 C2 C4 C3 -BOND C4 C5 C3 C2 C2 C1 H9 C9 C9 C8 C1 H1 C1 C6 C5 C8 -BOND C5 C6 C8 H8 C6 H6 -IMPR C10 C9 N11 O10 -IC C5 C4 C3 C2 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C4 C5 C6 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C5 C6 C1 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C5 *C4 N11 0.0000 0.00 179.00 0.00 0.0000 -IC C6 C4 *C5 C8 0.0000 0.00 180.00 0.00 0.0000 -IC C4 C5 C8 C9 0.0000 0.00 0.00 0.00 0.0000 -IC C5 C4 N11 C10 0.0000 0.00 0.00 0.00 0.0000 -IC C4 C2 *C3 H3 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C1 *C2 H2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C6 *C1 H1 0.0000 0.00 180.00 0.00 0.0000 -IC C1 C5 *C6 H6 0.0000 0.00 180.00 0.00 0.0000 -IC C5 C9 *C8 H8 0.0000 0.00 180.00 0.00 0.0000 -IC C8 C10 *C9 H9 0.0000 0.00 180.00 0.00 0.0000 -IC C9 N11 *C10 O10 0.0000 0.00 180.00 0.00 0.0000 -IC C10 C4 *N11 H11 0.0000 0.00 180.00 0.00 0.0000 - -RESI 1PH2PO 0.00 ! C11H9NO 1-phenyl-2(1H)-pyridinone (CAS # 13131-02-7), isg -GROUP -ATOM N1 NG2R67 -0.130 -ATOM C2 CG2R63 0.160 -ATOM O2 OG2D4 -0.480 -ATOM C3 CG2R62 -0.260 -ATOM H3 HGR62 0.220 -ATOM C4 CG2R62 -0.220 -ATOM H4 HGR62 0.220 -ATOM C5 CG2R62 -0.220 ! H3 O2 H8 H9 -ATOM H5 HGR62 0.150 ! | || | | -ATOM C6 CG2R62 0.150 ! C3--C2 C8==C9 -ATOM H6 HGR62 0.130 ! // \ / \ -ATOM C7 CG2R67 0.280 ! H4--C4 N1--C7 C10--H10 -ATOM C8 CG2R61 -0.115 ! \ / \\ // -ATOM C9 CG2R61 -0.115 ! C5==C6 C12--C11 -ATOM C10 CG2R61 -0.115 ! | | | | -ATOM C11 CG2R61 -0.115 ! H5 H6 H12 H11 -ATOM C12 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM H9 HGR61 0.115 -ATOM H10 HGR61 0.115 -ATOM H11 HGR61 0.115 -ATOM H12 HGR61 0.115 - -BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 -BOND C5 C6 C6 H6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 -BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 -IMPR C2 C3 N1 O2 -IC C4 C5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI 3PHURA 0.00 ! C10H8N2O2 3-phenyl-2,4(1H,3H)-pyrimidinedione (CAS # 4260-40-6), isg -GROUP -ATOM N1 NG2R67 -0.530 -ATOM C2 CG2R63 0.400 -ATOM O2 OG2D4 -0.460 -ATOM C3 CG2R62 -0.200 -ATOM H3 HGR62 0.150 -ATOM C4 CG2R62 0.110 -ATOM H4 HGR62 0.180 -ATOM N5 NG2R61 -0.370 ! H3 O2 H8 H9 -ATOM H5 HGP1 0.350 ! | || | | -ATOM C6 CG2R63 0.440 ! C3--C2 C8==C9 -ATOM O6 OG2D4 -0.450 ! // \ / \ -ATOM C7 CG2R67 0.380 ! H4--C4 N1--C7 C10--H10 -ATOM C8 CG2R61 -0.115 ! \ / \\ // -ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11 -ATOM C10 CG2R61 -0.115 ! | || | | -ATOM C11 CG2R61 -0.115 ! H5 O6 H12 H11 -ATOM C12 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM H9 HGR61 0.115 -ATOM H10 HGR61 0.115 -ATOM H11 HGR61 0.115 -ATOM H12 HGR61 0.115 - -BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 -BOND N5 C6 C6 O6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 -BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 -IMPR C2 C3 N1 O2 -IMPR C6 N5 N1 O6 -IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N5 *C6 O6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI URA2S 0.00 ! C4H4N2OS 2,3-dihydro-2-thioxo-4(1H)pyrimidinone (CAS # 141-90-2), isg -GROUP -ATOM C2 CG2R63 -0.04 -ATOM C4 CG2R63 0.52 ! O4 -ATOM C5 CG2R62 -0.24 ! || -ATOM C6 CG2R62 0.08 ! C4 H3 -ATOM H1 HGP1 0.33 ! / \ / -ATOM H3 HGP1 0.37 ! H5--C5 N3 -ATOM H5 HGR62 0.17 ! || | -ATOM H6 HGR62 0.20 ! H6--C6 C2 -ATOM O4 OG2D4 -0.49 ! \ / \\ -ATOM S2 SG2D1 -0.30 ! N1 S2 -ATOM N1 NG2R61 -0.22 ! | -ATOM N3 NG2R61 -0.38 ! H1 - -BOND C2 S2 C2 N1 C2 N3 C4 C5 C4 O4 C4 N3 -BOND C5 C6 C5 H5 C6 H6 C6 N1 H1 N1 H3 N3 -IMPR C2 N1 N3 S2 -IMPR C4 C5 N3 O4 -IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C5 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case - -RESI 3PH2SR 0.00 ! C10H8N2OS 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinone (CAS # 53632-80-7), isg -GROUP -ATOM N1 NG2R67 -0.380 -ATOM C2 CG2R63 0.520 -ATOM O2 OG2D4 -0.490 -ATOM C3 CG2R62 -0.240 -ATOM H3 HGR62 0.170 -ATOM C4 CG2R62 0.080 -ATOM H4 HGR62 0.200 -ATOM N5 NG2R61 -0.220 ! H3 O2 H8 H9 -ATOM H5 HGP1 0.330 ! | || | | -ATOM C6 CG2R63 -0.040 ! C3--C2 C8==C9 -ATOM S6 SG2D1 -0.300 ! // \ / \ -ATOM C7 CG2R67 0.370 ! H4--C4 N1--C7 C10--H10 -ATOM C8 CG2R61 -0.115 ! \ / \\ // -ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11 -ATOM C10 CG2R61 -0.115 ! | || | | -ATOM C11 CG2R61 -0.115 ! H5 S6 H12 H11 -ATOM C12 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM H9 HGR61 0.115 -ATOM H10 HGR61 0.115 -ATOM H11 HGR61 0.115 -ATOM H12 HGR61 0.115 - -BOND C2 N1 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 -BOND N5 C6 C6 S6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 -BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 -IMPR C2 C3 N1 O2 -IMPR C6 N5 N1 S6 -IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N5 *C6 S6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI URA4S 0.00 ! C4H4N2OS 3,4-dihydro-4-thioxo-2(1H)-pyrimidinone (CAS # 591-28-6), isg -GROUP -ATOM C2 CG2R63 0.41 -ATOM C4 CG2R63 0.11 ! S4 -ATOM C5 CG2R62 -0.31 ! || -ATOM C6 CG2R62 0.04 ! C4 H3 -ATOM H1 HGP1 0.35 ! / \ / -ATOM H3 HGP1 0.34 ! H5--C5 N3 -ATOM H5 HGR62 0.20 ! || | -ATOM H6 HGR62 0.23 ! H6--C6 C2 -ATOM S4 SG2D1 -0.28 ! \ / \\ -ATOM O2 OG2D4 -0.44 ! N1 O2 -ATOM N1 NG2R61 -0.30 ! | -ATOM N3 NG2R61 -0.35 ! H1 - -BOND C2 O2 C2 N1 C2 N3 C4 C5 C4 S4 C4 N3 C5 C6 -BOND C5 H5 C6 H6 C6 N1 H1 N1 H3 N3 -IMPR C2 N1 N3 O2 -IMPR C4 C5 N3 S4 -IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C5 *C4 S4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case - -RESI 3PH4SR 0.00 ! C10H8N2OS 2,3-dihydro-3-phenyl-2-oxo-4(1H)pyrimidinethione, isg -GROUP -ATOM N1 NG2R67 -0.350 -ATOM C2 CG2R63 0.110 -ATOM S2 SG2D1 -0.280 -ATOM C3 CG2R62 -0.310 -ATOM H3 HGR62 0.200 -ATOM C4 CG2R62 0.040 -ATOM H4 HGR62 0.230 -ATOM N5 NG2R61 -0.300 ! H3 S2 H8 H9 -ATOM H5 HGP1 0.350 ! | || | | -ATOM C6 CG2R63 0.410 ! C3--C2 C8==C9 -ATOM O6 OG2D4 -0.440 ! // \ / \ -ATOM C7 CG2R67 0.340 ! H4--C4 N1--C7 C10--H10 -ATOM C8 CG2R61 -0.115 ! \ / \\ // -ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11 -ATOM C10 CG2R61 -0.115 ! | || | | -ATOM C11 CG2R61 -0.115 ! H5 O6 H12 H11 -ATOM C12 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM H9 HGR61 0.115 -ATOM H10 HGR61 0.115 -ATOM H11 HGR61 0.115 -ATOM H12 HGR61 0.115 - -BOND C2 N1 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 -BOND N5 C6 C6 O6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 -BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 -IMPR C2 C3 N1 S2 -IMPR C6 N5 N1 O6 -IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N5 *C6 O6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI URA24S 0.00 ! C4H4N2S2 2,4(1H,3H)-pyrimidinedithione (CAS # 2001-93-6), isg -GROUP -ATOM N1 NG2R61 -0.12 -ATOM C2 CG2R63 -0.13 ! S4 -ATOM N3 NG2R61 -0.17 ! || -ATOM C4 CG2R63 0.04 ! C4 H3 -ATOM C5 CG2R61 -0.17 ! / \ / -ATOM C6 CG2R61 -0.06 ! H5--C5 N3 -ATOM H1 HGP1 0.33 ! || | -ATOM H3 HGP1 0.32 ! H6--C6 C2 -ATOM H5 HGR62 0.19 ! \ / \\ -ATOM H6 HGR62 0.26 ! N1 S2 -ATOM S4 SG2D1 -0.26 ! | -ATOM S2 SG2D1 -0.23 ! H1 - -BOND N1 H1 N1 C2 N1 C6 C2 S2 C2 N3 N3 H3 N3 C4 -BOND C4 S4 C4 C5 C5 H5 C5 C6 C6 H6 -IMPR C2 N1 N3 S2 -IMPR C4 C5 N3 S4 -IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C5 *C4 S4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C6 *N1 H1 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case - -RESI 3PH24S 0.00 ! C10H8N2S2 2,3-dihydro-3-phenyl-2-thioxo-4(1H)pyrimidinethione, isg -GROUP -ATOM N1 NG2R67 -0.170 -ATOM C2 CG2R63 0.040 -ATOM S2 SG2D1 -0.260 -ATOM C3 CG2R61 -0.170 -ATOM H3 HGR62 0.190 -ATOM C4 CG2R61 -0.060 -ATOM H4 HGR62 0.260 -ATOM N5 NG2R61 -0.120 ! H3 S2 H8 H9 -ATOM H5 HGP1 0.330 ! | || | | -ATOM C6 CG2R63 -0.130 ! C3--C2 C8==C9 -ATOM S6 SG2D1 -0.230 ! // \ / \ -ATOM C7 CG2R67 0.320 ! H4--C4 N1--C7 C10--H10 -ATOM C8 CG2R61 -0.115 ! \ / \\ // -ATOM C9 CG2R61 -0.115 ! N5--C6 C12--C11 -ATOM C10 CG2R61 -0.115 ! | || | | -ATOM C11 CG2R61 -0.115 ! H5 S6 H12 H11 -ATOM C12 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM H9 HGR61 0.115 -ATOM H10 HGR61 0.115 -ATOM H11 HGR61 0.115 -ATOM H12 HGR61 0.115 - -BOND C2 N1 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4 C4 N5 N5 H5 -BOND N5 C6 C6 S6 C6 N1 N1 C7 C7 C8 C7 C12 C8 H8 -BOND C8 C9 C9 H9 C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 -IMPR C2 C3 N1 S2 -IMPR C6 N5 N1 S6 -IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *N5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N5 *C6 S6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI 43HPY 0.00 ! C4H4N2O 4(3H)-pyrimidinone (CAS # 4562-27-0), isg -GROUP -ATOM C6 CG2R62 -0.21 -ATOM C5 CG2R62 0.35 ! O1 -ATOM N4 NG2R62 -0.76 ! || -ATOM C3 CG2R64 0.42 ! C1 H2 -ATOM N2 NG2R61 -0.30 ! / \ / -ATOM H2 HGP1 0.33 ! H6--C6 N2 -ATOM C1 CG2R63 0.21 ! || | -ATOM O1 OG2D4 -0.46 ! H5--C5 C3 -ATOM H6 HGR62 0.15 ! \ // \ -ATOM H5 HGR62 0.11 ! N4 H3 -ATOM H3 HGR62 0.16 - -BOND C6 C1 C6 C5 C6 H6 C5 N4 C5 H5 -BOND N4 C3 C3 N2 C3 H3 N2 H2 N2 C1 C1 O1 -IMPR C1 C6 N2 O1 -IC C1 N2 C3 N4 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N2 C3 N4 C5 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C3 N4 C5 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N2 C6 *C1 O1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C3 C1 *N2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N4 N2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N4 C6 *C5 H5 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case - -RESI 43PPY 0.00 ! C10H8N2O 3-phenyl-4(3H)-pyrimidinone (CAS # 52090-51-4), isg -GROUP -ATOM N1 NG2R67 -0.300 -ATOM C2 CG2R63 0.210 -ATOM O2 OG2D4 -0.460 -ATOM C3 CG2R62 -0.210 -ATOM H3 HGR62 0.150 -ATOM C4 CG2R62 0.350 -ATOM H4 HGR62 0.110 ! H3 O2 H8 H9 -ATOM N5 NG2R62 -0.760 ! \ // \ / -ATOM C6 CG2R64 0.420 ! C3--C2 C8--C9 -ATOM H6 HGR62 0.160 ! // \ // \\ -ATOM C7 CG2R67 0.330 ! H4--C4 N1--C7 C10--H10 -ATOM C8 CG2R61 -0.115 ! \ / \ / -ATOM C9 CG2R61 -0.115 ! N5==C6 C12==C11 -ATOM C10 CG2R61 -0.115 ! \ / \ -ATOM C11 CG2R61 -0.115 ! H6 H12 H11 -ATOM C12 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM H9 HGR61 0.115 -ATOM H10 HGR61 0.115 -ATOM H11 HGR61 0.115 -ATOM H12 HGR61 0.115 - -BOND N1 C7 N1 C2 N1 C6 C2 O2 C2 C3 C3 H3 C3 C4 C4 H4 -BOND C4 N5 N5 C6 C6 H6 C7 C8 C8 H8 C8 C9 C9 H9 -BOND C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 C12 C7 -IMPR C2 C3 N1 O2 -IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C3 *C2 O2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI 43HSPY 0.00 ! C4H4N2S 4(3H)-pyrimidinethione (CAS # 1450-86-8), isg -GROUP -ATOM C6 CG2R61 -0.03 -ATOM C5 CG2R61 0.21 ! S1 -ATOM N4 NG2R62 -0.73 ! || -ATOM C3 CG2R64 0.59 ! C1 H2 -ATOM N2 NG2R61 -0.24 ! / \ / -ATOM H2 HGP1 0.32 ! H6--C6 N2 -ATOM C1 CG2R63 -0.37 ! || | -ATOM S1 SG2D1 -0.21 ! H5--C5 C3 -ATOM H6 HGR62 0.16 ! \ // \ -ATOM H5 HGR62 0.17 ! N4 H3 -ATOM H3 HGR62 0.13 - -BOND C1 S1 C1 N2 C1 C6 N2 H2 N2 C3 -BOND C3 H3 C3 N4 N4 C5 C5 H5 C5 C6 C6 H6 -IMPR C1 C6 N2 S1 -IC C1 N2 C3 N4 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N2 C3 N4 C5 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C3 N4 C5 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N2 C6 *C1 S1 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C3 C1 *N2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N4 N2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N4 C6 *C5 H5 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case - -RESI 43HSPP 0.00 ! C10H8N2S 3-phenyl-4(3H)-pyrimidinethione, isg -GROUP -ATOM N1 NG2R67 -0.240 -ATOM C2 CG2R63 -0.370 -ATOM S2 SG2D1 -0.210 -ATOM C3 CG2R61 -0.030 -ATOM H3 HGR62 0.160 -ATOM C4 CG2R61 0.210 -ATOM H4 HGR62 0.170 ! H3 S2 H8 H9 -ATOM N5 NG2R62 -0.730 ! \ // \ / -ATOM C6 CG2R64 0.590 ! C3--C2 C8--C9 -ATOM H6 HGR62 0.130 ! // \ // \\ -ATOM C7 CG2R67 0.320 ! H4--C4 N1--C7 C10--H10 -ATOM C8 CG2R61 -0.115 ! \ / \ / -ATOM C9 CG2R61 -0.115 ! N5==C6 C12==C11 -ATOM C10 CG2R61 -0.115 ! \ / \ -ATOM C11 CG2R61 -0.115 ! H6 H12 H11 -ATOM C12 CG2R61 -0.115 -ATOM H8 HGR61 0.115 -ATOM H9 HGR61 0.115 -ATOM H10 HGR61 0.115 -ATOM H11 HGR61 0.115 -ATOM H12 HGR61 0.115 - -BOND N1 C7 N1 C2 N1 C6 C2 S2 C2 C3 C3 H3 C3 C4 C4 H4 -BOND C4 N5 N5 C6 C6 H6 C7 C8 C8 H8 C8 C9 C9 H9 -BOND C9 C10 C10 H10 C10 C11 C11 H11 C11 C12 C12 H12 C12 C7 -IMPR C2 C3 N1 S2 -IC C4 N5 C6 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C6 N1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 N1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C2 *N1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 N1 C7 C12 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 N1 *C7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C8 C7 C12 C11 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C7 C12 C11 C10 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C12 C11 C10 C9 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C9 C7 *C8 H8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C10 C8 *C9 H9 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C11 C9 *C10 H10 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C12 C10 *C11 H11 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C7 C11 *C12 H12 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI 4O2SM 0.00 ! C5H6N2OS 2-(methylthio)-4(3H)-pyrimidinone (CAS # 5751-20-2), isg -GROUP -ATOM N1 NG2R62 -0.76 -ATOM C2 CG2R64 0.58 ! O4 -ATOM N3 NG2R61 -0.30 ! || -ATOM C4 CG2R63 0.21 ! C4 H3 -ATOM C5 CG2R62 -0.21 ! / \ / -ATOM C6 CG2R62 0.35 ! H5--C5 N3 -ATOM H3 HGP1 0.33 ! || | -ATOM H5 HGR62 0.15 ! H6--C6 C2 -ATOM H6 HGR62 0.11 ! \ // \ -ATOM O4 OG2D4 -0.46 ! N1 S2 -ATOM S2 SG311 -0.07 ! | -ATOM C7 CG331 -0.20 ! H72--C7--H73 -ATOM H71 HGA3 0.09 ! | -ATOM H72 HGA3 0.09 ! H71 -ATOM H73 HGA3 0.09 - -BOND N1 C2 N1 C6 C2 S2 C2 N3 N3 H3 N3 C4 C4 O4 C4 C5 -BOND C5 H5 C5 C6 C6 H6 S2 C7 C7 H71 C7 H72 C7 H73 -IMPR C4 C5 N3 O4 -IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C5 *C4 O4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 C4 *N3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C4 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N3 *C2 S2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C5 *C6 H6 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case -IC N3 C2 S2 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 S2 C7 H71 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C2 S2 C7 H72 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC C2 S2 C7 H73 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI 2SMPYR 0.00 ! C5H6N2S 2-(methylthio)-pyrimidine (CAS # 823-09-6), isg -GROUP -ATOM N1 NG2R62 -0.730 -ATOM C2 CG2R64 0.640 ! H6 -ATOM N3 NG2R62 -0.730 ! | -ATOM C4 CG2R61 0.290 ! C6 -ATOM C5 CG2R61 -0.115 ! / \\ -ATOM C6 CG2R61 0.290 ! H5--C5 N1 -ATOM H4 HGR62 0.120 ! || | -ATOM H5 HGR61 0.115 ! H4--C4 C2 -ATOM H6 HGR62 0.120 ! \ // \ -ATOM S7 SG311 -0.070 ! N3 S7 -ATOM C8 CG331 -0.200 ! | -ATOM H81 HGA3 0.090 ! H81--C8--H83 -ATOM H82 HGA3 0.090 ! | -ATOM H83 HGA3 0.090 ! H82 - -BOND N1 C2 N1 C6 C2 S7 C2 N3 N3 C4 C4 H4 C4 C5 -BOND C5 H5 C5 C6 C6 H6 S7 C8 C8 H81 C8 H82 C8 H83 -IC C4 N3 C2 N1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C2 N1 C6 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C2 N1 C6 C5 0.0000 0.0000 0.0000 0.0000 0.0000 -IC N3 C5 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C4 C6 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 C5 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC N1 N3 *C2 S7 0.0000 0.0000 179.0000 0.0000 0.0000 ! deliberately distorted for test case -IC N3 C2 S7 C8 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C2 S7 C8 H81 0.0000 0.0000 60.0000 0.0000 0.0000 -IC C2 S7 C8 H82 0.0000 0.0000 -60.0000 0.0000 0.0000 -IC C2 S7 C8 H83 0.0000 0.0000 180.0000 0.0000 0.0000 - -RESI NZAD 0.00 ! C9H11NO N-benzylacetamide (CAS # 588-46-5), isg -GROUP -ATOM C1 CG2R61 0.000 -ATOM C2 CG2R61 -0.115 -ATOM C3 CG2R61 -0.115 -ATOM C4 CG2R61 -0.115 -ATOM C5 CG2R61 -0.115 -ATOM C6 CG2R61 -0.115 -ATOM H2 HGR61 0.115 -ATOM H3 HGR61 0.115 -ATOM H4 HGR61 0.115 ! H5 H6 O9 H102 -ATOM H5 HGR61 0.115 ! | | \\ | -ATOM H6 HGR61 0.115 ! C5==C6 H71 C9--C10--H103 -GROUP ! / \ | / | -ATOM C7 CG321 -0.020 ! H4--C4 C1--C7--N8 H101 -ATOM H71 HGA2 0.090 ! \\ // | | -ATOM H72 HGA2 0.090 ! C3--C2 H72 H8 -ATOM N8 NG2S1 -0.470 ! | | -ATOM H8 HGP1 0.310 ! H3 H2 -ATOM C9 CG2O1 0.510 -ATOM O9 OG2D1 -0.510 -GROUP -ATOM C10 CG331 -0.270 -ATOM H101 HGA3 0.090 -ATOM H102 HGA3 0.090 -ATOM H103 HGA3 0.090 - -BOND C1 C2 C2 H2 C2 C3 C3 H3 C3 C4 C4 H4 C4 C5 C5 H5 -BOND C5 C6 C6 H6 C6 C1 C1 C7 C7 H71 C7 H72 C7 N8 N8 H8 -BOND N8 C9 C9 O9 C9 C10 C10 H101 C10 H102 C10 H103 -IMPR C9 C10 N8 O9 -IC C4 C5 C6 C1 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C5 C6 C1 C2 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 C1 C2 C3 0.0000 0.0000 0.0000 0.0000 0.0000 -IC C6 C2 *C1 C7 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5 C1 *C6 H6 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C3 C1 *C2 H2 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C4 C6 *C5 H5 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C4 C2 *C3 H3 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C5 C3 *C4 H4 0.0000 0.0000 180.0000 0.0000 0.0000 -IC C6 C1 C7 N8 0.0000 0.0000 70.0000 0.0000 0.0000 ! Orig 180 -IC C1 N8 *C7 H71 0.0000 0.0000 120.0000 0.0000 0.0000 ! Orig 60 -IC C1 N8 *C7 H72 0.0000 0.0000 -120.0000 0.0000 0.0000 ! Orig -60 -IC C1 C7 N8 C9 0.0000 0.0000 -90.0000 0.0000 0.0000 ! Orig 180 -IC C7 C9 *N8 H8 0.0000 0.0000 -160.0000 0.0000 0.0000 ! Orig 180 -IC C7 N8 C9 C10 0.0000 0.0000 180.0000 0.0000 0.0000 ! Orig 180 -IC N8 C10 *C9 O9 0.0000 0.0000 -180.0000 0.0000 0.0000 ! Orig 180 -IC N8 C9 C10 H101 0.0000 0.0000 -150.0000 0.0000 0.0000 ! Orig 90 -IC H101 C9 *C10 H102 0.0000 0.0000 -120.0000 0.0000 0.0000 ! Orig -30 -IC H101 C9 *C10 H103 0.0000 0.0000 120.0000 0.0000 0.0000 ! Orig 150 - -RESI NMSM -1.00 ! CH4NO3S N-methyl-sulfamate, my & kevo -GROUP -ATOM S1 SG3O1 0.62 -ATOM O11 OG2P1 -0.50 -ATOM O12 OG2P1 -0.50 -ATOM O13 OG2P1 -0.50 ! O11 H21 H31 -ATOM N2 NG2S3 -0.52 ! \\ | / -ATOM H21 HGP1 0.33 ! (-) O12=S1--N2--C3--H32 -ATOM C3 CG331 -0.20 ! // \ -ATOM H31 HGA3 0.09 ! O13 H33 -ATOM H32 HGA3 0.09 -ATOM H33 HGA3 0.09 - -BOND S1 O11 S1 O12 S1 O13 S1 N2 N2 H21 -BOND N2 C3 C3 H31 C3 H32 C3 H33 -IC S1 N2 C3 H31 0.0000 0.00 -60.42 0.00 0.0000 -IC N2 H31 *C3 H32 0.0000 0.00 117.9 0.00 0.0000 -IC N2 H31 *C3 H33 0.0000 0.00 -123.1 0.00 0.0000 -IC H31 C3 N2 H21 0.0000 0.00 -176.0 0.00 0.0000 -IC C3 N2 S1 O11 0.0000 0.00 -51.92 0.00 0.0000 -IC N2 O11 *S1 O12 0.0000 0.00 -112.5 0.00 0.0000 -IC N2 O11 *S1 O13 0.0000 0.00 110.8 0.00 0.0000 - -RESI NESM -1.00 ! C2H6NO3S N-ethyl-sulfamate, my -GROUP -ATOM S1 SG3O1 0.62 -ATOM O11 OG2P1 -0.50 -ATOM O12 OG2P1 -0.50 -ATOM O13 OG2P1 -0.50 -ATOM N2 NG2S3 -0.52 ! O11 H21 H31 H41 -ATOM H21 HGP1 0.33 ! \\ | / / -ATOM C3 CG321 -0.11 ! (-) O12=S1--N2--C3 -- C4 - H42 -ATOM H31 HGA2 0.09 ! // \ \ -ATOM H32 HGA2 0.09 ! O13 H32 H43 -ATOM C4 CG331 -0.27 -ATOM H41 HGA3 0.09 -ATOM H42 HGA3 0.09 -ATOM H43 HGA3 0.09 - -BOND S1 O11 S1 O12 S1 O13 S1 N2 N2 H21 N2 C3 -BOND C3 H31 C3 H32 C3 C4 C4 H41 C4 H42 C4 H43 -IC S1 N2 C3 H31 0.0000 0.00 -60.42 0.00 0.0000 -IC N2 H31 *C3 H32 0.0000 0.00 117.9 0.00 0.0000 -IC N2 H31 *C3 C4 0.0000 0.00 -126.1 0.00 0.0000 -IC H31 C3 N2 H21 0.0000 0.00 -176.0 0.00 0.0000 -IC C3 N2 S1 O11 0.0000 0.00 -51.92 0.00 0.0000 -IC N2 O11 *S1 O12 0.0000 0.00 -112.5 0.00 0.0000 -IC N2 O11 *S1 O13 0.0000 0.00 110.8 0.00 0.0000 -IC N2 C3 C4 H41 0.0000 0.00 -58.51 0.00 0.0000 -IC C3 H41 *C4 H42 0.0000 0.00 122.1 0.00 0.0000 -IC C3 H41 *C4 H43 0.0000 0.00 -120.4 0.00 0.0000 - -RESI MESI 0.000 ! C3H10N2O2S N-methyl,N'-ethylsulfamide, rting -GROUP -ATOM C1 CG331 -0.02 -ATOM N2 NG311 -0.63 -ATOM H2 HGP1 0.37 ! H11 H2 O31 H4 H51 H61 -ATOM H11 HGA3 0.09 ! | | || | | / -ATOM H13 HGA3 0.09 ! H12-C1-N2-S3-N4-C5-C6-H62 -ATOM H12 HGA3 0.09 ! | || | \ -ATOM S3 SG3O2 0.80 ! H13 O32 H52 H63 -ATOM N4 NG311 -0.50 -ATOM H4 HGP1 0.33 -ATOM C5 CG321 0.06 -ATOM C6 CG331 -0.27 -ATOM H61 HGA3 0.09 -ATOM H62 HGA3 0.09 -ATOM H63 HGA3 0.09 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 -ATOM O31 OG2P1 -0.43 -ATOM O32 OG2P1 -0.43 - -BOND C1 N2 C1 H11 C1 H13 C1 H12 N2 H2 -BOND N2 S3 S3 N4 S3 O31 S3 O32 N4 H4 -BOND N4 C5 C5 C6 C5 H51 C5 H52 C6 H61 C6 H62 C6 H63 -IC C1 N2 S3 O32 1.46875 116.231 -165.443 104.674 1.46516 -IC C1 N2 S3 O31 1.46875 116.231 -32.882 113.246 1.46416 -IC C1 N2 S3 N4 1.46875 116.231 77.486 97.671 1.67030 -IC N2 S3 N4 C5 1.66703 97.671 -162.329 116.007 1.47543 -IC N2 S3 N4 H4 1.66703 97.671 69.008 108.612 1.02191 -IC O31 S3 N4 H4 1.46416 105.323 -174.260 108.612 1.02191 -IC O32 S3 N4 H4 1.46516 113.734 -47.774 108.612 1.02191 -IC H51 C5 N4 H4 1.09138 106.498 -178.564 113.090 1.02191 -IC H52 C5 N4 H4 1.09413 105.601 -64.441 113.090 1.02191 -IC H51 C5 C6 H61 1.09138 111.162 -178.617 110.870 1.09423 -IC H51 C5 C6 H62 1.09138 111.162 -58.335 111.115 1.09210 -IC H51 C5 C6 H63 1.09138 111.162 61.785 110.137 1.09428 -IC H52 C5 C6 H61 1.09413 110.839 61.859 110.870 1.09423 -IC H52 C5 C6 H62 1.09413 110.839 -177.859 111.115 1.09210 -IC H52 C5 C6 H63 1.09413 110.839 -57.738 110.137 1.09428 -IC S3 N2 C1 H11 1.66703 116.231 -59.314 108.009 1.08999 -IC S3 N2 C1 H12 1.66703 116.231 61.802 113.066 1.09416 -IC S3 N2 C1 H13 1.66703 116.231 -176.624 107.554 1.09122 -IC H2 N2 C1 H11 1.02043 114.022 175.001 108.009 1.08999 -IC H2 N2 C1 H12 1.02043 114.022 -63.884 113.066 1.09416 -IC H2 N2 C1 H13 1.02043 114.022 57.691 107.554 1.09416 -IC S3 N4 C5 C6 1.67030 116.007 -68.483 114.796 1.52388 -IC S3 N4 C5 H51 1.67030 116.007 54.992 106.498 1.09138 -IC S3 N4 C5 H52 1.67030 116.007 169.115 105.601 1.09413 -IC N4 C5 C6 H61 1.47543 114.796 -57.668 110.870 1.09423 -IC N4 C5 C6 H62 1.47543 114.796 62.614 111.115 1.09210 -IC N4 C5 C6 H63 1.47543 114.796 -177.165 110.137 1.09428 - -RESI NACT -1.000 ! C4H8NO4S N-acetyltaurine, xxwy -GROUP -ATOM S SG3O1 0.73 -ATOM O1 OG2P1 -0.55 -ATOM O2 OG2P1 -0.55 ! O1 -ATOM O3 OG2P1 -0.55 ! | -ATOM C1 CG321 -0.26 ! O2---S---O3 -ATOM H11 HGA2 0.09 ! | -ATOM H12 HGA2 0.09 ! H11-C1-H12 -ATOM C2 CG321 -0.02 ! | -ATOM H21 HGA2 0.09 ! H21-C2-H22 -ATOM H22 HGA2 0.09 ! | -ATOM N NG2S1 -0.47 ! N-H -ATOM H HGP1 0.31 ! | -ATOM C CG2O1 0.51 ! C=O -ATOM O OG2D1 -0.51 ! | -ATOM C3 CG331 -0.27 ! H31-C3-H32 -ATOM H31 HGA3 0.09 ! | -ATOM H32 HGA3 0.09 ! H33 -ATOM H33 HGA3 0.09 - -BOND S O1 S O2 S O3 -BOND S C1 C1 H11 C1 H12 -BOND C1 C2 C2 H21 C2 H22 -BOND C2 N N C N H -BOND C C3 C3 H31 C3 H32 -BOND C3 H33 -DOUBLE C O -IMPR C C3 N O -IC C2 C1 S O1 0.0 0.00 180.00 0.0 0.0 -IC C1 O1 *S O2 0.0 0.00 120.00 0.0 0.0 -IC C1 O1 *S O3 0.0 0.00 -120.00 0.0 0.0 -IC S C2 *C1 H11 0.0 0.00 120.00 0.0 0.0 -IC S C2 *C1 H12 0.0 0.00 -120.00 0.0 0.0 -IC S C1 C2 N 0.0 0.00 180.00 0.0 0.0 -IC C1 N *C2 H21 0.0 0.00 120.00 0.0 0.0 -IC C1 N *C2 H22 0.0 0.00 -120.00 0.0 0.0 -IC C1 C2 N C 0.0 0.00 180.00 0.0 0.0 -IC C C2 *N H 0.0 0.00 180.00 0.0 0.0 -IC C2 N C C3 0.0 0.00 180.00 0.0 0.0 -IC C3 N *C O 0.0 0.00 180.00 0.0 0.0 -IC N C C3 H31 0.0 0.00 180.00 0.0 0.0 -IC C H31 *C3 H32 0.0 0.00 120.00 0.0 0.0 -IC C H31 *C3 H33 0.0 0.00 -120.00 0.0 0.0 - -PRES TAUR -1.00 ! C3H5NO4S taurine patch for bile acid, cacha & kevo -! patch combination: -! core residue cholic acid (CA) >> taurocholic acid (TCA) -! core residue deoxycholic acid (DCA) >> taurodeoxycholic acid (TDCA) -! core residue lithocholic acid (LCA) >> taurolithocholic acid (TLCA) -! core residue chenodeoxycholic acid (CDCA) >> taurochenodeoxycholic acid (TCDCA) -! core residue ursodeoxycholic acid (UDCA) >> tauroursodeoxycholic acid (TUDCA) -DELETE ATOM OE2 -ATOM CD CG2O1 0.51 ! OE1 O1S -ATOM OE1 OG2D1 -0.51 ! || || -ATOM N NG2S1 -0.47 ! OH Me21 C22 CD C1G S--O2S(-1) -ATOM HN HGP1 0.31 ! | \ / \ / \ / \ / \\ -ATOM C1G CG321 -0.02 ! C12 Me18 C20 C23 NH C2G O3S -ATOM H1GA HGA2 0.09 ! / \ | / -ATOM H1GB HGA2 0.09 ! C11 C13---C17 -ATOM C2G CG321 -0.26 ! Me19 | | | -ATOM H2GA HGA2 0.09 ! C1 | C9 C14 C16 -ATOM H2GB HGA2 0.09 ! / \|/ \ / \ / -ATOM S SG3O1 0.73 ! C2 C10 C8 C15 Taurocholic acid (TCA) -ATOM O1S OG2P1 -0.55 ! | | | -ATOM O2S OG2P1 -0.55 ! C3 C5 C7 -ATOM O3S OG2P1 -0.55 ! / \ / \ / \ - ! HO C4 C6 OH -BOND CD N N HN -BOND N C1G C1G H1GA C1G H1GB -BOND C1G C2G C2G H2GA C2G H2GB -BOND C2G S S O1S S O2S S O3S -IMPR CD C23 N OE1 -IC OE1 C23 *CD N 1.2243 119.69 -179.68 116.74 1.3409 -IC C23 CD N C1G 1.5017 116.74 -179.30 126.20 1.4354 -IC C1G CD *N HN 1.4354 126.20 179.36 118.75 0.9870 -IC CD N C1G C2G 1.3409 126.20 178.33 109.02 1.5463 -IC C2G N *C1G H1GA 1.5463 109.02 120.57 110.50 1.1164 -IC H1GA N *C1G H1GB 1.1164 110.50 118.98 110.47 1.1166 -IC N C1G C2G S 1.4354 109.02 -179.35 119.43 1.8188 -IC S C1G *C2G H2GA 1.8188 119.43 121.46 108.45 1.1077 -IC H2GA C1G *C2G H2GB 1.1077 108.45 116.91 108.50 1.1077 -IC C1G C2G S O1S 1.5463 119.43 179.97 107.05 1.5726 -IC O1S C2G *S O2S 1.5726 107.05 118.76 109.79 1.5714 -IC O1S C2G *S O3S 1.5726 107.05 -118.67 109.74 1.5715 - -RESI MICY 0.00 ! C2H3NO methyl isocyanate, xxwy -GROUP -ATOM O OG2D5 -0.43 -ATOM C CG2O7 0.68 ! H11 -ATOM N NG2D1 -0.52 ! | -ATOM C1 CG331 -0.00 ! H12--C1--N==C==O -ATOM H11 HGA3 0.09 ! | -ATOM H12 HGA3 0.09 ! H13 -ATOM H13 HGA3 0.09 - -DOUBLE O C C N -BOND C1 N -BOND C1 H11 C1 H12 C1 H13 -IC O C N C1 0.0000 0.00 180.00 0.00 0.0000 -IC C N C1 H11 0.0000 0.00 180.00 0.00 0.0000 -IC H11 N *C1 H12 0.0000 0.00 120.00 0.00 0.0000 -IC H11 N *C1 H13 0.0000 0.00 -120.00 0.00 0.0000 - -! Added to address gap in coverage - still eligible for future improvement -RESI CO31 -1.00 ! CHO3 bicarbonate, xxwy & kevo -ATOM C CG2O6 0.69 ! H3 O1 -ATOM H3 HGP1 0.43 ! | / -ATOM O1 OG2D2 -0.76 ! O3--C (-) -ATOM O2 OG2D2 -0.76 ! \ -ATOM O3 OG311 -0.60 ! O2 - -BOND C O1 C O2 C O3 O3 H3 -IMPR C O1 O2 O3 -! seed = O1 C O2 -IC O2 O1 *C O3 0.0000 0.00 180.00 0.00 0.0000 -IC O1 C O3 H3 0.0000 0.00 0.00 0.00 0.0000 - -RESI GBL 0.00 ! C4H6O2 Gamma-butyrolactone (aka. oxolan-2-one which provided atom numbering), ctsai -GROUP -ATOM O1 OG3C51 -0.27 -ATOM C2 CG2R53 0.15 -ATOM O2 OG2D1 -0.39 -ATOM C3 CG3C52 0.07 ! H41 H32 -ATOM H31 HGA2 0.09 ! | | -ATOM H32 HGA2 0.09 ! H42--C4--C3--H31 -ATOM C4 CG3C52 -0.19 ! / \ -ATOM H41 HGA2 0.09 ! H51--C5 C2 -ATOM H42 HGA2 0.09 ! / \ / \\ -ATOM C5 CG3C52 0.09 ! H52 O1 O2 -ATOM H51 HGA2 0.09 -ATOM H52 HGA2 0.09 - -BOND O1 C5 O1 C2 C2 C3 C2 O2 C3 C4 -BOND C3 H31 C3 H32 C4 C5 C4 H41 C4 H42 -BOND C5 H51 C5 H52 -IMPR C2 C3 O2 O1 -IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000 -IC O1 C3 *C2 O2 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 -IC C3 C5 *C4 H41 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H42 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 O1 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 O1 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 - -RESI B2FO 0.00 ! C4H4O2 5H-furan-2-one, ctsai -GROUP -ATOM O1 OG3C51 -0.31 -ATOM C2 CG2R53 0.29 -ATOM C3 CG2R51 -0.14 ! H3 H4 -ATOM H3 HGR51 0.22 ! | | -ATOM C4 CG2R51 -0.22 ! C3==C4 H51 -ATOM H4 HGR51 0.22 ! / \ / -ATOM C5 CG3C52 0.19 ! O6==C2 C5 -ATOM H51 HGA2 0.09 ! \ / \ -ATOM H52 HGA2 0.09 ! O1 H52 -ATOM O6 OG2D1 -0.43 - -BOND O1 C2 O1 C5 C2 C3 C2 O6 C3 C4 -BOND C3 H3 C4 C5 C4 H4 C5 H51 C5 H52 -IMPR C2 C3 O6 O1 -IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 O1 *C2 O6 0.0000 0.00 180.00 0.00 0.0000 -IC C2 C4 *C3 H3 0.0000 0.00 120.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 -120.00 0.00 0.0000 -IC C4 O1 *C5 H51 0.0000 0.00 120.00 0.00 0.0000 -IC C4 O1 *C5 H52 0.0000 0.00 -120.00 0.00 0.0000 - -RESI A2FO 0.00 ! C4H4O2 3H-furan-2-one, ctsai -GROUP -ATOM O1 OG3C51 -0.23 -ATOM C2 CG2R53 0.30 -ATOM C3 CG3C52 0.06 ! H31 H4 -ATOM H31 HGA2 0.09 ! | / -ATOM H32 HGA2 0.09 ! H32--C3--C4 -ATOM C4 CG2R51 -0.28 ! / \\ -ATOM H4 HGR51 0.21 ! C2 C5 -ATOM C5 CG2R51 -0.05 ! // \ / \ -ATOM H5 HGR52 0.21 ! O6 O1 H5 -ATOM O6 OG2D1 -0.40 - -BOND O1 C2 O1 C5 C2 O6 C2 C3 C3 C4 -BOND C3 H31 C3 H32 C4 C5 C4 H4 C5 H5 -IMPR C2 C3 O6 O1 -IC O1 C2 C3 C4 0.0000 0.00 0.00 0.00 0.0000 -IC C3 C2 O1 C5 0.0000 0.00 0.00 0.00 0.0000 -IC C3 O1 *C2 O6 0.0000 0.00 180.00 0.00 0.0000 -IC C3 C5 *C4 H4 0.0000 0.00 120.00 0.00 0.0000 -IC C4 O1 *C5 H5 0.0000 0.00 -120.00 0.00 0.0000 -IC C2 C4 *C3 H31 0.0000 0.00 120.00 0.00 0.0000 -IC C2 C4 *C3 H32 0.0000 0.00 -120.00 0.00 0.0000 - -read rtf card append -* Topology for glycopeptide linkages -* -32 1 - -! | | * change charges -! HN-N HN-N -! | HB1 | HB1 -! | | | | * * -! HA-CA--CB--OG ==> HA-CA--CB--OG -! | | \ | | \ * -! | HB2 HG1 | HB2 C1(sugar) -! O=C O=C -! | | - -PRES SGPA -0.07 ! for connecting SER at the alpha position -dele atom 1HG1 -dele atom 2O1 -dele atom 2HO1 - -GROUP - -ATOM 1CB CT2 0.00 !Charge assigned by adding -ATOM 1OG OC301 -0.36 ! Charge from OMEA - -GROUP - -ATOM 2C1 CC3162 0.29 ! Charge from OMEA - -BOND 1OG 2C1 - -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) - -!IC 1CA 1CB 1OG 2C1 0.0000 0.0000 167.06 0.0000 0.0000 -!IC 1CB 1OG 2C1 2O5 0.0000 0.0000 71.26 0.0000 0.0000 -!IC 1CB 1OG 2C1 2H1 0.0000 0.0000 -50.07 0.0000 0.0000 -!IC 1OG 2C1 2O5 2C5 0.0000 0.0000 70.42 0.0000 0.0000 - -!Thermalized IC -IC 1CA 1CB 1OG 2C1 1.5246 112.48 -174.87 115.72 1.4191 -IC 1CB 1OG 2C1 2O5 1.4218 115.72 45.37 110.03 1.4241 -IC 1CB 1OG 2C1 2H1 1.4218 115.72 -71.61 112.01 1.1125 -IC 1OG 2C1 2O5 2C5 1.4191 110.03 63.29 109.91 1.4591 - -! | | -! HN-N HN-N -! | OG1--HG1 | OG1--C1(sugar) -! | / | / -! HA-CA--CB-HB ==> HA-CA--CB-HB -! | \ | \ -! | CG2--HG21 | CG2--HG21 -! O=C / \ O=C / \ -! | HG21 HG22 | HG21 HG22 - -PRES TGPA 0.02 ! for connecting THR at the alpha position -dele atom 1HG1 -dele atom 2O1 -dele atom 2HO1 - -GROUP - -ATOM 1CB CT1 0.09 !Charge assigned by adding -ATOM 1OG1 OC301 -0.36 ! Charge from OMEA - -GROUP - -ATOM 2C1 CC3162 0.29 ! Charge from OMEA - -BOND 1OG1 2C1 - -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) - -!IC 1CA 1CB 1OG1 2C1 0.0000 0.0000 167.06 0.0000 0.0000 -!IC 1CB 1OG1 2C1 2O5 0.0000 0.0000 71.26 0.0000 0.0000 -!IC 1CB 1OG1 2C1 2H1 0.0000 0.0000 -50.07 0.0000 0.0000 -!IC 1OG1 2C1 2O5 2C5 0.0000 0.0000 70.42 0.0000 0.0000 - -!Thermalized IC -IC 1CA 1CB 1OG1 2C1 1.5900 102.09 161.11 116.78 1.4047 -IC 1CB 1OG1 2C1 2O5 1.5040 116.78 69.90 114.66 1.4346 -IC 1CB 1OG1 2C1 2H1 1.5040 116.78 -51.01 110.33 1.1436 -IC 1OG1 2C1 2O5 2C5 1.4047 114.66 71.63 114.71 1.4751 - -! | | * change charges -! HN-N HN-N -! | HB1 | HB1 -! | | | | * * -! HA-CA--CB--OG ==> HA-CA--CB--OG -! | | \ | | \ * -! | HB2 HG1 | HB2 C1(sugar) -! O=C O=C -! | | - -PRES SGPB -0.07 ! for connecting SER at the beta position -dele atom 1HG1 -dele atom 2O1 -dele atom 2HO1 - -GROUP - -ATOM 1CB CT2 0.00 !Charge assigned by adding -ATOM 1OG OC301 -0.36 ! Charge from OMEA - -GROUP - -ATOM 2C1 CC3162 0.29 ! Charge from OMEA - -BOND 1OG 2C1 - -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) - -!IC 1CA 1CB 1OG 2C1 0.0000 0.0000 167.06 0.0000 0.0000 -!IC 1CB 1OG 2C1 2O5 0.0000 0.0000 41.65 0.0000 0.0000 -!IC 1CB 1OG 2C1 2H1 0.0000 0.0000 164.59 0.0000 0.0000 -!IC 1OG 2C1 2O5 2C5 0.0000 0.0000 177.84 0.0000 0.0000 - -!Thermalized IC -IC 1CA 1CB 1OG 2C1 1.5288 114.42 160.15 116.19 1.4222 -IC 1CB 1OG 2C1 2O5 1.5026 116.19 19.87 107.74 1.4694 -IC 1CB 1OG 2C1 2H1 1.5026 116.19 149.79 108.46 1.1232 -IC 1OG 2C1 2O5 2C5 1.4222 107.74 173.59 112.12 1.4637 - -! | | -! HN-N HN-N -! | OG1--HG1 | OG1--C1(sugar) -! | / | / -! HA-CA--CB-HB ==> HA-CA--CB-HB -! | \ | \ -! | CG2--HG21 | CG2--HG21 -! O=C / \ O=C / \ -! | HG21 HG22 | HG21 HG22 - -PRES TGPB 0.02 ! for connecting THR at the beta position -dele atom 1HG1 -dele atom 2O1 -dele atom 2HO1 - -GROUP - -ATOM 1CB CT1 0.09 !Charge assigned by adding -ATOM 1OG1 OC301 -0.36 ! Charge from OMEA - -GROUP - -ATOM 2C1 CC3162 0.29 ! Charge from OMEA - -BOND 1OG1 2C1 - -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) - -!IC 1CA 1CB 1OG1 2C1 0.0000 0.0000 167.06 0.0000 0.0000 -!IC 1CB 1OG1 2C1 2O5 0.0000 0.0000 41.65 0.0000 0.0000 -!IC 1CB 1OG1 2C1 2H1 0.0000 0.0000 164.59 0.0000 0.0000 -!IC 1OG1 2C1 2O5 2C5 0.0000 0.0000 177.84 0.0000 0.0000 - -!Thermalized IC -IC 1CA 1CB 1OG1 2C1 1.5466 109.42 84.79 119.34 1.4626 -IC 1CB 1OG1 2C1 2O5 1.4452 119.34 33.16 108.68 1.4170 -IC 1CB 1OG1 2C1 2H1 1.4452 119.34 142.21 103.58 1.0859 -IC 1OG1 2C1 2O5 2C5 1.4626 108.68 167.53 109.99 1.4643 - -PRES NGLB 0.00 ! og make model compound 3 by adding equat -dele atom 1HD21 ! -dele atom 2O1 ! O-methyl to C1; apply to THP2 -dele atom 2HO1 ! O-methyl to C1; apply to THP2 - -GROUP -ATOM 2C1 CC3162 0.27 ! | -ATOM 2H1 HCA1 0.09 ! HN-N -ATOM 1ND2 NC2D1 -0.47 ! | HB1 OD1 HD21 (cis to OD1) -ATOM 1HD22 HCP1 0.31 ! | | || / -ATOM 2C5 CC3163 0.11 ! HA-CA--CB--CG--ND2 -ATOM 2H5 HCA1 0.09 ! | | \ -ATOM 2O5 OC3C61 -0.40 ! | HB2 HD22 (trans to OD1) -GROUP ! O=C -ATOM 1CG CC2O1 0.510 ! | -ATOM 1OD1 OC2D1 -0.510 ! -GROUP ! | Sugar -ATOM 1CB CC321 -0.180 ! HN-N | -ATOM 1HB1 HCA2 0.090 ! | HB1 OD1 C1 (cis to OD1) -ATOM 1HB2 HCA2 0.090 ! | | || / - ! HA-CA--CB--CG--ND2 - ! | | \ - ! | HB2 HD22 (trans to OD1) - ! O=C - ! | -BOND 2C1 1ND2 ! -IMPR 1ND2 1CG 2C1 1HD22 ! - - -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -!IC 1CB 1CG 1ND2 2C1 1.4000 120.00 180.00 120.00 1.4000 -!IC 1CG 1ND2 2C1 2O5 1.4000 120.00 -120.00 120.00 1.4000 -!IC 1HD22 1ND2 2C1 2O5 1.4000 120.00 0.00 120.00 1.4000 -!IC 2C5 2O5 2C1 2H1 1.4773 111.49 60.14 108.74 1.0555 -!IC 1ND2 2C1 2O5 2C5 1.4000 120.00 180.00 120.00 1.4000 - -!Thermalized -IC 1CB 1CG 1ND2 2C1 1.5479 118.86 -175.68 128.70 1.3783 -IC 1CG 1ND2 2C1 2O5 1.3126 128.70 -70.91 104.39 1.4413 -IC 1HD22 1ND2 2C1 2O5 1.0117 111.10 108.04 104.39 1.4413 -IC 2C5 2O5 2C1 2H1 1.4242 116.13 41.53 110.40 1.1136 -IC 1ND2 2C1 2O5 2C5 1.3783 104.39 165.66 116.13 1.4242 - -PRES NGLA 0.00 ! og make model compound 3 by adding equat -dele atom 1HD21 ! -dele atom 2O1 ! O-methyl to C1; apply to THP2 -dele atom 2HO1 ! O-methyl to C1; apply to THP2 - -GROUP -ATOM 2C1 CC3162 0.27 ! | -ATOM 2H1 HCA1 0.09 ! HN-N -ATOM 1ND2 NC2D1 -0.47 ! | HB1 OD1 HD21 (cis to OD1) -ATOM 1HD22 HCP1 0.31 ! | | || / -ATOM 2C5 CC3163 0.11 ! HA-CA--CB--CG--ND2 -ATOM 2H5 HCA1 0.09 ! | | \ -ATOM 2O5 OC3C61 -0.40 ! | HB2 HD22 (trans to OD1) -GROUP ! O=C -ATOM 1CG CC2O1 0.510 ! | -ATOM 1OD1 OC2D1 -0.510 ! -GROUP ! | Sugar -ATOM 1CB CC321 -0.180 ! HN-N | -ATOM 1HB1 HCA2 0.090 ! | HB1 OD1 C1 (cis to OD1) -ATOM 1HB2 HCA2 0.090 ! | | || / - ! HA-CA--CB--CG--ND2 - ! | | \ - ! | HB2 HD22 (trans to OD1) - ! O=C - ! | -BOND 2C1 1ND2 ! -IMPR 1ND2 1CG 2C1 1HD22 ! - - -! I J K L R(IK) T(IKJ) PHI T(JKL) R(KL) -!IC 1CB 1CG 1ND2 2C1 1.4000 120.00 180.00 120.00 1.4000 -!IC 1CG 1ND2 2C1 2O5 1.4000 120.00 -180.00 120.00 1.4000 -!IC 1HD22 1ND2 2C1 2O5 1.4000 120.00 0.00 120.00 1.4000 -!IC 2C5 2O5 2C1 2H1 1.4773 111.49 -180.14 108.74 1.0555 -!IC 1ND2 2C1 2O5 2C5 1.4000 120.00 60.00 120.00 1.4000 - -!Thermalized -IC 1CB 1CG 1ND2 2C1 1.5278 116.61 179.92 128.01 1.4551 -IC 1CG 1ND2 2C1 2O5 1.3341 128.01 168.99 103.48 1.4210 -IC 1HD22 1ND2 2C1 2O5 0.9855 112.93 -12.55 103.48 1.4210 -IC 2C5 2O5 2C1 2H1 1.4292 117.47 -174.95 108.88 1.0797 -IC 1ND2 2C1 2O5 2C5 1.4551 103.48 75.29 117.47 1.4292 - - -read param card flex append -* new parametes -* -BONDS - -!Nglycan -CC311D NC2D1 320.00 1.430 ! 320.00 1.430 ! par22 NH1 CT1 -CC3162 NC2D1 320.00 1.430 ! 320.00 1.430 ! par22 NH1 CT1 - -CC321 CT1 222.500 1.5380 ! CT2 CT1 222.500 1.5380 ! ALLOW ALI -CC2O1 CC321 200.000 1.5220 ! CT2 CC 200.000 1.5220 ! ALLOW POL - -!Oglycan -OC301 CT2 360.00 1.425 ! CC311 OC301 360.00 1.415 ! par35 CC32A OC30A -OC301 CT1 360.00 1.425 ! CC311 OC301 360.00 1.415 ! par35 CC32A OC30A - -ANGLES - -!Nglycan -NC2D1 CC311D OC3C61 90.00 110.00 ! 90.00 110.00 ! OC301 CC311D OC3C61 90.00 110.00 -HCA1 CC311D NC2D1 48.00 108.00 ! par22 NH1 CT1 HB -NC2D1 CC311D CC321C 70.00 113.50 ! par22 NH1 CT1 CT1 -NC2D1 CC311D CC311D 70.00 113.50 ! par22 NH1 CT1 CT1 -CC311D NC2D1 HCP1 35.00 117.00 ! par22 H NH1 CT1 -CC311D NC2D1 CC2O1 50.00 120.00 ! par22 CT1 NH1 C -NC2D1 CC3162 OC3C61 90.00 110.00 ! 90.00 110.00 ! OC301 CC311D OC3C61 90.00 110.00 -HCA1 CC3162 NC2D1 48.00 108.00 ! par22 NH1 CT1 HB -NC2D1 CC3162 CC3161 70.00 113.50 ! par22 NH1 CT1 CT1 -CC3162 NC2D1 HCP1 35.00 117.00 ! par22 H NH1 CT1 -CC3162 NC2D1 CC2O1 50.00 120.00 ! par22 CT1 NH1 C - -NH3 CT1 CC321 67.700 110.0000 ! NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL -CC321 CT1 CC 52.000 108.0000 ! CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO -NH1 CT1 CC321 70.000 113.5000 ! NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO -HB1 CT1 CC321 35.000 111.0000 ! HB CT1 CT2 35.000 111.0000 ! ALLOW PEP -CC321 CT1 C 52.000 108.0000 ! CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO -CT1 CC321 CC2O1 52.000 108.0000 ! CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO -CT1 CC321 HCA2 33.430 110.10 22.53 2.17900 ! HA CT2 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI -HCA2 CC321 CC2O1 33.000 109.50 30.00 2.16300 ! HA CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO -CC321 CC2O1 OC2D1 15.000 121.00 50.00 2.44000 ! O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO -CC321 CC2O1 NC2D1 50.000 116.50 50.00 2.45000 ! NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO - -!Oglycan -CT1 CT2 OC301 45.000 107.00 ! OC301 CC311 CC331 45.00 111.50 ! par35 OC30A CC32A CC33A -CT1 CT1 OC301 45.000 107.00 ! OC301 CC311 CC331 45.00 111.50 ! par35 OC30A CC32A CC33A -CT2 OC301 CC311D 95.00 110.70 ! CC311D OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A -CT1 OC301 CC311D 95.00 110.70 ! CC311D OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A -CT2 OC301 CC3162 95.00 110.70 ! CC3162 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A -CT1 OC301 CC3162 95.00 110.70 ! CC3162 OC301 CC331 95.00 109.70 ! par35 CC33A OC30A CC32A -CT3 CT1 OC301 45.000 110.00 ! OC301 CC311 CC331 45.00 111.50 ! par35 OC30A CC32A CC33A -HA CT2 OC301 60.00 109.50 ! HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A -HA2 CT2 OC301 60.00 109.50 ! HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A -HA CT1 OC301 60.00 109.50 ! HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A -HA1 CT1 OC301 60.00 109.50 ! HCA1 CC311 OC301 60.00 109.50 ! par34 HCA2 CC32A OC30A - -DIHEDRALS - -!Nglycan -CC321C OC3C61 CC311D NC2D1 0.62 1 0.0 ! og OMeTHP compounds 2 and 3 -CC321C OC3C61 CC311D NC2D1 1.54 2 0.0 ! OC301 CC311D OC3C61 CC321C -CC321C OC3C61 CC311D NC2D1 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* -HCP1 NC2D1 CC311D OC3C61 0.00 1 0.0 ! par22 H NH1 CT1 CT1 -NC2D1 CC311D CC311D NC2D1 0.59 1 180.0 ! OC301 CC3161 CC3162 OC301 ! par35 OC30A CC32A CC32A OC30A -NC2D1 CC311D CC311D NC2D1 1.16 2 0.0 ! OC301 CC3161 CC3162 OC301 ! " og/rmv RESMOR and FABYOW10 -CC311D NC2D1 CC2O1 OC2D1 2.50 2 180.0 ! par22 O C NH1 CT1 -CC311D NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3 -CC311D NC2D1 CC2O1 CC331 2.50 2 180.0 ! " -HCP1 NC2D1 CC311D HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 H -CC2O1 NC2D1 CC311D HCA1 0.00 1 0.0 ! par22 HB CT1 NH1 C -HCP1 NC2D1 CC311D CC321C 0.00 1 0.0 ! par22 H NH1 CT1 CT1 -HCA2 CC321C CC311D NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X -CC321C CC321C CC311D NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X -CC311D CC311D NC2D1 HCP1 0.00 1 0.0 ! par22 H NH1 CT1 CT1 -HCA1 CC311D CC311D NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X -NC2D1 CC311D CC311D CC321C 0.20 3 0.0 ! par27 X CTL1 CTL1 X -OC3C61 CC311D CC311D NC2D1 0.20 3 0.0 ! par27 X CTL1 CTL1 X -NC2D1 CC3162 OC3C61 CC3163 0.62 1 0.0 ! og OMeTHP compounds 2 and 3 -NC2D1 CC3162 OC3C61 CC3163 1.54 2 0.0 ! OC301 CC311D OC3C61 CC321C -NC2D1 CC3162 OC3C61 CC3163 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* -NC2D1 CC3162 OC3C61 CC3263 0.62 1 0.0 ! og OMeTHP compounds 2 and 3 -NC2D1 CC3162 OC3C61 CC3263 1.54 2 0.0 ! OC301 CC311D OC3C61 CC321C -NC2D1 CC3162 OC3C61 CC3263 0.48 3 0.0 ! " MP2/cc-pVTZ//MP2/6-31G* -HCP1 NC2D1 CC3162 OC3C61 0.00 1 0.0 ! par22 H NH1 CT1 CT1 -NC2D1 CC3162 CC3161 NC2D1 0.59 1 180.0 ! OC301 CC3161 CC3162 OC301 ! par35 OC30A CC32A CC32A OC30A -NC2D1 CC3162 CC3161 NC2D1 1.16 2 0.0 ! OC301 CC3161 CC3162 OC301 ! " og/rmv RESMOR and FABYOW10 -CC3162 NC2D1 CC2O1 OC2D1 2.50 2 180.0 ! par22 O C NH1 CT1 -CC3162 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3 -CC3162 NC2D1 CC2O1 CC331 2.50 2 180.0 ! " -HCA1 CC3162 NC2D1 HCP1 0.00 1 0.0 ! par22 HB CT1 NH1 H -HCA1 CC3162 NC2D1 CC2O1 0.00 1 0.0 ! par22 HB CT1 NH1 C -NC2D1 CC3162 CC3161 HCA1 0.20 3 0.0 ! par27 X CTL1 CTL1 X -NC2D1 CC3162 CC3161 CC3161 0.20 3 0.0 ! par27 X CTL1 CTL1 X -HCP1 NC2D1 CC3162 CC3161 0.00 1 0.0 ! par22 H NH1 CT1 CT1 -NC2D1 CC3162 CC3161 OC311 0.20 3 0.0 ! par27 X CTL1 CTL1 X -CC311D CC311D NC2D1 CC2O1 0.50 1 180.0 ! og fit to IPAA -CC2O1 NC2D1 CC311D CC321C 0.50 1 180.0 ! og fit to IPAA -CC2O1 NC2D1 CC311D OC3C61 2.70 1 180.0 -CC2O1 NC2D1 CC311D OC3C61 1.28 2 0.0 -CC2O1 NC2D1 CC3162 CC3161 0.50 1 180.0 ! og fit to IPAA -CC2O1 NC2D1 CC3162 OC3C61 2.70 1 180.0 -CC2O1 NC2D1 CC3162 OC3C61 1.28 2 0.0 - -NH3 CT1 CC321 HCA2 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -NH1 CT1 CC321 HCA2 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW AL -NH3 CT1 CC321 CC2O1 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -NH1 CT1 CC321 CC2O1 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -CT1 CC321 CC2O1 OC2D1 0.0500 6 180.0 ! X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP -CT1 CC321 CC2O1 NC2D1 0.0500 6 180.0 ! X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP -HB1 CT1 CC321 HCA2 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -HB1 CT1 CC321 CC2O1 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -CC321 CC2O1 NC2D1 HCP1 2.50 2 180.0 ! HCP1 NC2D1 CC2O1 CC331 2.50 2 180.0 ! par22 H NH1 C CT3 -CC321 CC2O1 NC2D1 CC3162 1.60 1 0.0 ! CC3161 NC2D1 CC2O1 CC331 1.60 1 0.0 ! par22 CT1 NH1 C CT3 -CC321 CC2O1 NC2D1 CC3162 2.50 2 180.0 ! CC3161 NC2D1 CC2O1 CC331 2.50 2 180.0 ! " -HCA2 CC321 CT1 CC 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -HCA2 CC321 CT1 C 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -HCA2 CC321 CC2O1 OC2D1 0.00 3 180.0 ! HCA3 CC331 CC2O1 OC2D1 0.00 3 180.0 ! par22 O C CT3 HA -HCA2 CC321 CC2O1 NC2D1 0.00 3 0.0 ! NC2D1 CC2O1 CC331 HCA3 0.00 3 0.0 ! par22 NH1 C CT3 HA -CC2O1 CC321 CT1 CC 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -CC2O1 CC321 CT1 C 0.2000 3 0.0 ! X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI -CC321 CT1 C O 1.4000 1 0.0 ! O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP -H NH1 CT1 CC321 0.0000 1 0.0 ! H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP -C NH1 CT1 CC321 1.8000 1 0.0 ! CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP -CC321 CT1 C NH1 0.0000 1 0.0 ! NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP - -!Oglycan Transferred -CC311D OC301 CT2 HA 0.284 3 0.0 !CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A -CC311D OC301 CT2 HA2 0.284 3 0.0 !CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A -HA CT2 OC301 CC3162 0.284 3 0.0 !CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A -HA2 CT2 OC301 CC3162 0.284 3 0.0 !CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A -CC311D OC301 CT1 HA 0.284 3 0.0 !CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A -CC311D OC301 CT1 HA1 0.284 3 0.0 !CC311D OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A -HA CT1 OC301 CC3162 0.284 3 0.0 !CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A -HA1 CT1 OC301 CC3162 0.284 3 0.0 !CC3162 OC301 CC331 HCA3 0.284 3 0.0 ! par35 HCA3 CC33A OC30A CC32A -CT2 OC301 CC311D HCA1 0.284 3 0.0 !CC331 OC301 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A -CT2 OC301 CC3162 HCA1 0.284 3 0.0 !CC331 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A -CT1 OC301 CC311D HCA1 0.284 3 0.0 !CC331 OC301 CC311D HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A -CT1 OC301 CC3162 HCA1 0.284 3 0.0 !CC331 OC301 CC3162 HCA1 0.284 3 0.0 ! par35 HCA2 CC32A OC30A CC32A - - -!Oglycan Optimized - -!!!C2 C1 OG CB -CC321C CC311D OC301 CT2 1.38 1 180.0 -CC321C CC311D OC301 CT2 1.23 2 180.0 -CC321C CC311D OC301 CT2 0.25 3 0.0 -CC321C CC311D OC301 CT1 1.15 1 180.0 -CC321C CC311D OC301 CT1 1.54 2 180.0 -CC321C CC311D OC301 CT1 0.39 3 0.0 - -!!O5 C1 OG CB -CT2 OC301 CC311D OC3C61 0.27 1 0.0 -CT2 OC301 CC311D OC3C61 0.22 2 0.0 -CT2 OC301 CC311D OC3C61 0.07 3 0.0 -CT1 OC301 CC311D OC3C61 0.43 1 180.0 -CT1 OC301 CC311D OC3C61 0.05 2 0.0 -CT1 OC301 CC311D OC3C61 0.56 3 180.0 - -!!C1 OG CB CG -CC311D OC301 CT1 CT3 1.52 1 180.0 -CC311D OC301 CT1 CT3 0.04 2 180.0 -CC311D OC301 CT1 CT3 0.45 3 180.0 - -!!C1 OG CB CA -CC311D OC301 CT2 CT1 2.02 1 180.0 -CC311D OC301 CT2 CT1 0.04 2 0.0 -CC311D OC301 CT2 CT1 0.97 3 180.0 -CC311D OC301 CT1 CT1 2.21 1 180.0 -CC311D OC301 CT1 CT1 0.01 2 180.0 -CC311D OC301 CT1 CT1 0.03 3 0.0 - -!!N CA CB OG -NH1 CT1 CT2 OC301 0.42 1 180.0 -NH1 CT1 CT2 OC301 0.68 2 180.0 -NH1 CT1 CT2 OC301 1.06 3 0.0 -NH1 CT1 CT1 OC301 0.47 1 0.0 -NH1 CT1 CT1 OC301 1.60 2 0.0 -NH1 CT1 CT1 OC301 0.39 3 180.0 - -NH3 CT1 CT2 OC301 0.42 1 180.0 -NH3 CT1 CT2 OC301 0.68 2 180.0 -NH3 CT1 CT2 OC301 1.06 3 0.0 -NH3 CT1 CT1 OC301 0.47 1 0.0 -NH3 CT1 CT1 OC301 1.60 2 0.0 -NH3 CT1 CT1 OC301 0.39 3 180.0 - -!!C CA CB OG -C CT1 CT2 OC301 0.41 1 180.0 -C CT1 CT2 OC301 0.32 2 180.0 -C CT1 CT2 OC301 1.19 3 180.0 -C CT1 CT1 OC301 1.03 1 0.0 -C CT1 CT1 OC301 1.41 2 0.0 -C CT1 CT1 OC301 0.66 3 0.0 - -!GALNAc -!!!C2 C1 OG CB -CC3161 CC3162 OC301 CT2 1.38 1 180.0 -CC3161 CC3162 OC301 CT2 1.23 2 180.0 -CC3161 CC3162 OC301 CT2 0.25 3 0.0 -CC3161 CC3162 OC301 CT1 1.15 1 180.0 -CC3161 CC3162 OC301 CT1 1.54 2 180.0 -CC3161 CC3162 OC301 CT1 0.39 3 0.0 - -!!O5 C1 OG CB -CT2 OC301 CC3162 OC3C61 0.27 1 0.0 -CT2 OC301 CC3162 OC3C61 0.22 2 0.0 -CT2 OC301 CC3162 OC3C61 0.07 3 0.0 -CT1 OC301 CC3162 OC3C61 0.43 1 180.0 -CT1 OC301 CC3162 OC3C61 0.05 2 0.0 -CT1 OC301 CC3162 OC3C61 0.56 3 180.0 - -!!C1 OG CB CG -CC3162 OC301 CT1 CT3 1.52 1 180.0 -CC3162 OC301 CT1 CT3 0.04 2 180.0 -CC3162 OC301 CT1 CT3 0.45 3 180.0 - -!!C1 OG CB CA -CC3162 OC301 CT2 CT1 2.02 1 180.0 -CC3162 OC301 CT2 CT1 0.04 2 0.0 -CC3162 OC301 CT2 CT1 0.97 3 180.0 -CC3162 OC301 CT1 CT1 2.21 1 180.0 -CC3162 OC301 CT1 CT1 0.01 2 180.0 -CC3162 OC301 CT1 CT1 0.03 3 0.0 - -IMPROPER - -NC2D1 CC2O1 CC311D HCP1 20.00 0 0.00 ! par22 NH1 X X H -NC2D1 CC2O1 CC3162 HCP1 20.00 0 0.00 ! par22 NH1 X X H - -CC2O1 NC2D1 CC321 OC2D1 45.0000 0 0.0000 ! O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL -CC2O1 CC321 NC2D1 OC2D1 45.0000 0 0.0000 ! O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL - - - - -* Toplogy and parameter information for water and ions. -* - -!Testcase -!test_water_ions.inp - -! IMPORTANT NOTE: this file contains NBFixes between carboxylates and sodium, -! which will only apply if the main files containing carboxylate atom types -! have been read in first! - -!references -! -!TIP3P water model -! -!W.L. Jorgensen; J.Chandrasekhar; J.D. Madura; R.W. Impey; -!M.L. Klein; "Comparison of simple potential functions for -!simulating liquid water", J. Chem. Phys. 79 926-935 (1983). -! -!IONS -! -!Ions from Roux and coworkers -! -!Beglov, D. and Roux, B., Finite Representation of an Infinite -!Bulk System: Solvent Boundary Potential for Computer Simulations, -!Journal of Chemical Physics, 1994, 100: 9050-9063 -! -!ZINC -! -!Stote, R.H. and Karplus, M. Zinc Binding in Proteins and -!Solution: A Simple but Accurate Nonbonded Representation, PROTEINS: -!Structure, Function, and Genetics 23:12-31 (1995) - -read rtf card append -* Topology for water and ions -* -*31 1 - -MASS 1 HT 1.00800 H ! TIPS3P WATER HYDROGEN -MASS 2 HX 1.00800 H ! hydroxide hydrogen -MASS 3 OT 15.99940 O ! TIPS3P WATER OXYGEN -MASS 4 OX 15.99940 O ! hydroxide oxygen -MASS 5 LIT 6.94100 LI ! Lithium ion -MASS 6 SOD 22.98977 NA ! Sodium Ion -MASS 7 MG 24.30500 MG ! Magnesium Ion -MASS 8 POT 39.09830 K ! Potassium Ion -MASS 9 CAL 40.08000 CA ! Calcium Ion -MASS 10 RUB 85.46780 RB ! Rubidium Ion -MASS 11 CES 132.90545 CS ! Cesium Ion -MASS 12 BAR 137.32700 BA ! Barium Ion -MASS 13 ZN 65.37000 ZN ! zinc (II) cation -MASS 14 CAD 112.41100 CD ! cadmium (II) cation -MASS 15 CLA 35.45000 CL ! Chloride Ion - -default first none last none - -RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral -GROUP -ATOM OH2 OT -0.834 -ATOM H1 HT 0.417 -ATOM H2 HT 0.417 -BOND OH2 H1 OH2 H2 !H1 H2 ! the last bond is needed for shake -ANGLE H1 OH2 H2 ! required -DONOR H1 OH2 -DONOR H2 OH2 -ACCEPTOR OH2 -PATCHING FIRS NONE LAST NONE - -RESI TP3M 0.000 ! "mmff" water model, as an analog of tip3p -GROUP -ATOM OH2 OT -0.834 ! these charges are replaced by the mmff setup -ATOM H1 HT 0.417 ! these charges are replaced by the mmff setup -ATOM H2 HT 0.417 ! these charges are replaced by the mmff setup -BOND OH2 H1 OH2 H2 ! omits the H1-H2 bond, which is needed for shake with tip3p -ANGLE H1 OH2 H2 ! required -DONOR H1 OH2 -DONOR H2 OH2 -ACCEPTOR OH2 -PATCHING FIRS NONE LAST NONE - -RESI OH -1.00 ! hydroxide ion by adm.jr. -GROUP -ATOM O1 OX -1.32 -ATOM H1 HX 0.32 -BOND O1 H1 -DONOR H1 O1 -ACCEPTOR O1 - -! Ion parameters from Benoit Roux and Coworkers -! As of 8/10 new NBFIX terms required -! -RESI LIT 1.00 ! Lithium Ion -GROUP -ATOM LIT LIT 1.00 -PATCHING FIRST NONE LAST NONE - -RESI SOD 1.00 ! Sodium Ion -GROUP -ATOM SOD SOD 1.00 -PATCHING FIRST NONE LAST NONE - -RESI MG 2.00 ! Magnesium Ion -GROUP -ATOM MG MG 2.00 -PATCHING FIRST NONE LAST NONE - -RESI POT 1.00 ! Potassium Ion -GROUP -ATOM POT POT 1.00 -PATCHING FIRST NONE LAST NONE - -RESI CAL 2.00 ! Calcium Ion -GROUP -ATOM CAL CAL 2.00 -PATCHING FIRST NONE LAST NONE - -RESI RUB 1.00 ! Rubidium Ion -GROUP -ATOM RUB RUB 1.00 -PATCHING FIRST NONE LAST NONE - -RESI CES 1.00 ! Cesium Ion -GROUP -ATOM CES CES 1.00 -PATCHING FIRST NONE LAST NONE - -RESI BAR 2.00 ! Barium Ion -GROUP -ATOM BAR BAR 2.00 -PATCHING FIRST NONE LAST NONE - -RESI ZN2 2.00 ! Zinc (II) cation, Roland Stote -GROUP -ATOM ZN ZN 2.00 -PATCHING FIRST NONE LAST NONE - -RESI CD2 2.00 ! Cadmium (II) cation -GROUP -ATOM CD CAD 2.00 -PATCHING FIRST NONE LAST NONE - -RESI CLA -1.00 ! Chloride Ion -GROUP -ATOM CLA CLA -1.00 -PATCHING FIRST NONE LAST NONE - - -!read para card flex append -* Parameters for water and ions -* - -ATOMS -MASS 1 HT 1.00800 ! TIPS3P WATER HYDROGEN -MASS 2 HX 1.00800 ! hydroxide hydrogen -MASS 3 OT 15.99940 ! TIPS3P WATER OXYGEN -MASS 4 OX 15.99940 ! hydroxide oxygen -MASS 5 LIT 6.94100 ! Lithium ion -MASS 6 SOD 22.98977 ! Sodium Ion -MASS 7 MG 24.30500 ! Magnesium Ion -MASS 8 POT 39.09830 ! Potassium Ion -MASS 9 CAL 40.08000 ! Calcium Ion -MASS 10 RUB 85.46780 ! Rubidium Ion -MASS 11 CES 132.90545 ! Cesium Ion -MASS 12 BAR 137.32700 ! Barium Ion -MASS 13 ZN 65.37000 ! zinc (II) cation -MASS 14 CAD 112.41100 ! cadmium (II) cation -MASS 15 CLA 35.45000 ! Chloride Ion - -BONDS -! -!V(bond) = Kb(b - b0)**2 -! -!Kb: kcal/mole/A**2 -!b0: A -! -!atom type Kb b0 -! -HT HT 0.0 1.5139 ! from TIPS3P geometry (for SHAKE w/PARAM) -HT OT 450.0 0.9572 ! from TIPS3P geometry -OX HX 545.0 0.9700 ! hydroxide ion - -ANGLES -! -!V(angle) = Ktheta(Theta - Theta0)**2 -! -!V(Urey-Bradley) = Kub(S - S0)**2 -! -!Ktheta: kcal/mole/rad**2 -!Theta0: degrees -!Kub: kcal/mole/A**2 (Urey-Bradley) -!S0: A -! -!atom types Ktheta Theta0 Kub S0 -! -HT OT HT 55.0 104.52 ! FROM TIPS3P GEOMETRY - -DIHEDRALS -! -!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) -! -!Kchi: kcal/mole -!n: multiplicity -!delta: degrees -! -!atom types Kchi n delta -! - - -! -IMPROPER -! -!V(improper) = Kpsi(psi - psi0)**2 -! -!Kpsi: kcal/mole/rad**2 -!psi0: degrees -!note that the second column of numbers (0) is ignored -! -!atom types Kpsi psi0 -! - -NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch - -cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 - -!TIP3P LJ parameters -HT 0.0 -0.046 0.2245 -OT 0.0 -0.1521 1.7682 - -!for hydroxide -OX 0.000000 -0.120000 1.700000 ! ALLOW POL ION - ! JG 8/27/89 -HX 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC - ! same as TIP3P hydrogen, adm jr., 7/20/89 - -!ions -LIT 0.0 -0.00233 1.2975 ! Lithium - ! From S Noskov, target ddG(Li-Na) was 23-26.0 kcal/mol (see JPC B, Lamoureux&Roux,2006) -SOD 0.0 -0.0469 1.41075 ! new CHARMM Sodium - ! ddG of -18.6 kcal/mol with K+ from S. Noskov -MG 0.0 -0.0150 1.18500 ! Magnesium - ! B. Roux dA = -441.65 -POT 0.0 -0.0870 1.76375 ! Potassium - ! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol -CAL 0.0 -0.120 1.367 ! Calcium - ! S. Marchand and B. Roux, dA = -384.8 kcal/mol -RUB 0.0000 -0.15 1.90 ! Rubidium - ! delta A with respect to POT is +6.0 kcal/mol in bulk water -CES 0.0 -0.1900 2.100 ! Cesium - ! delta A with respect to POT is +12.0 kcal/mol -BAR 0.0 -0.150 1.890 ! Barium - ! B. Roux, dA = dA[calcium] + 64.2 kcal/mol -ZN 0.000000 -0.250000 1.090000 ! Zinc - ! RHS March 18, 1990 -CAD 0.000000 -0.120000 1.357000 ! Cadmium - ! S. Marchand and B. Roux, from delta delta G -CLA 0.0 -0.150 2.27 ! Chloride - ! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol - -NBFIX -! Emin Rmin -! (kcal/mol) (A) -SOD CLA -0.083875 3.731 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189 -POT CLA -0.114236 4.081 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189 - -!read para card flex append -* NBFix between carboxylate and sodium -* - -! These NBFixes will only apply if the main files have been read in first!!! -NBFIX -SOD OC -0.075020 3.190 ! For prot carboxylate groups -SOD OCL -0.075020 3.190 ! For lipid carboxylate groups -SOD OC2D2 -0.075020 3.190 ! For carb carboxylate groups -SOD OG2D2 -0.075020 3.190 ! For CGenFF carboxylate groups - - - -END - diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.xbgf b/testsuite/MDAnalysisTests/data/adk_autopsf-temp.xbgf deleted file mode 100644 index 497e5dac3f9..00000000000 --- a/testsuite/MDAnalysisTests/data/adk_autopsf-temp.xbgf +++ /dev/null @@ -1,10030 +0,0 @@ -BIOGRF 332 -REMARK NATOM 3341 -FORCEFIELD DREIDING -FORMAT ATOM (a6,1x,i6,1x,a5,1x,a4,1x,a1,1x,i5,3f10.5,1x,a5,i3,i2,1x,f8.5,1x,f6.3,1x,f6.3,1x,i3,1x,a4) -ATOM 1 N MET 4 1 -11.05300 26.68000 12.74200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2 HT1 MET 4 1 -10.55700 27.13400 11.95400 HT1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3 HT2 MET 4 1 -11.56500 27.40800 13.27600 HT2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 4 HT3 MET 4 1 -11.76700 26.02800 12.33800 HT3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 5 CA MET 4 1 -10.09700 25.95400 13.63200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 6 HA MET 4 1 -9.30300 26.64600 13.88600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 7 CB MET 4 1 -10.86900 25.53000 14.91100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 8 HB1 MET 4 1 -11.36500 24.54500 14.75800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 9 HB2 MET 4 1 -11.68600 26.25800 15.12400 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 10 CG MET 4 1 -9.99300 25.50900 16.18100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 11 HG1 MET 4 1 -10.54700 26.03300 16.99400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 12 HG2 MET 4 1 -9.06800 26.10500 16.01000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 13 SD MET 4 1 -9.55500 23.85300 16.76900 SD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 14 CE MET 4 1 -11.14600 23.54300 17.59500 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 15 HE1 MET 4 1 -12.00000 23.59700 16.88800 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 16 HE2 MET 4 1 -11.32800 24.28000 18.40900 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 17 HE3 MET 4 1 -11.16100 22.53400 18.06300 HE3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 18 C MET 4 1 -9.48400 24.76900 12.89600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 19 O MET 4 1 -10.21000 23.94900 12.35200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 20 N ARG 4 2 -8.15500 24.71600 12.73800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 21 HN ARG 4 2 -7.56300 25.45700 13.11300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 22 CA ARG 4 2 -7.47700 23.80600 11.83800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 23 HA ARG 4 2 -8.17700 23.12100 11.39000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 24 CB ARG 4 2 -6.74600 24.60900 10.74500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 25 HB1 ARG 4 2 -6.24100 23.91000 10.04000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 26 HB2 ARG 4 2 -5.95600 25.21300 11.24900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 27 CG ARG 4 2 -7.63000 25.57600 9.93400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 28 HG1 ARG 4 2 -8.64200 25.66300 10.37800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 29 HG2 ARG 4 2 -7.75600 25.12400 8.92900 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 30 CD ARG 4 2 -7.01300 26.97700 9.85500 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 31 HD1 ARG 4 2 -5.90800 26.89700 9.96300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 32 HD2 ARG 4 2 -7.39600 27.63500 10.67100 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 33 NE ARG 4 2 -7.35700 27.53800 8.50400 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 34 HE ARG 4 2 -7.99300 27.04600 7.92500 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 35 CZ ARG 4 2 -6.66300 28.53200 7.93700 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 36 NH1 ARG 4 2 -5.74000 29.20400 8.61100 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 37 HH11 ARG 4 2 -5.50800 28.88700 9.52800 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 38 HH12 ARG 4 2 -5.22800 29.93500 8.18800 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 39 NH2 ARG 4 2 -6.89800 28.85200 6.66700 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 40 HH21 ARG 4 2 -7.59800 28.37200 6.15700 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 41 HH22 ARG 4 2 -6.37500 29.58500 6.24800 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 42 C ARG 4 2 -6.42800 22.99300 12.56800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 43 O ARG 4 2 -5.57700 23.54300 13.26300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 44 N ILE 4 3 -6.47400 21.65600 12.43100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 45 HN ILE 4 3 -7.15100 21.21900 11.83700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 46 CA ILE 4 3 -5.64500 20.76600 13.22900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 47 HA ILE 4 3 -4.84600 21.32000 13.69300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 48 CB ILE 4 3 -6.47500 20.07900 14.32000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 49 HB ILE 4 3 -7.21200 19.40900 13.82300 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 50 CG2 ILE 4 3 -5.54200 19.23700 15.21500 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 51 HG21 ILE 4 3 -4.69500 19.85200 15.58600 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 52 HG22 ILE 4 3 -5.12800 18.36300 14.67000 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 53 HG23 ILE 4 3 -6.09500 18.84600 16.09000 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 54 CG1 ILE 4 3 -7.30600 21.07300 15.17600 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 55 HG11 ILE 4 3 -7.82600 21.80900 14.52700 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 56 HG12 ILE 4 3 -6.63000 21.65100 15.83700 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 57 CD ILE 4 3 -8.38600 20.38800 16.02100 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 58 HD1 ILE 4 3 -7.95600 19.61600 16.69000 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 59 HD2 ILE 4 3 -9.13800 19.91200 15.35700 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 60 HD3 ILE 4 3 -8.90900 21.13100 16.65900 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 61 C ILE 4 3 -5.00600 19.70100 12.34000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 62 O ILE 4 3 -5.67100 19.16100 11.46000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 63 N ILE 4 4 -3.71100 19.36200 12.54400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 64 HN ILE 4 4 -3.16700 19.88000 13.20600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 65 CA ILE 4 4 -3.07400 18.16800 11.97200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 66 HA ILE 4 4 -3.70600 17.73900 11.20700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 67 CB ILE 4 4 -1.68900 18.44300 11.36600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 68 HB ILE 4 4 -1.05400 18.92800 12.14200 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 69 CG2 ILE 4 4 -0.99900 17.13400 10.90100 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 70 HG21 ILE 4 4 -1.62400 16.62000 10.13800 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 71 HG22 ILE 4 4 -0.81000 16.43100 11.73600 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 72 HG23 ILE 4 4 -0.01200 17.35200 10.44500 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 73 CG1 ILE 4 4 -1.80700 19.40900 10.16900 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 74 HG11 ILE 4 4 -2.48800 20.23700 10.44700 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 75 HG12 ILE 4 4 -2.27100 18.86600 9.31500 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 76 CD ILE 4 4 -0.46300 20.00600 9.73400 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 77 HD1 ILE 4 4 0.27800 19.21600 9.49500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 78 HD2 ILE 4 4 -0.03600 20.64100 10.54000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 79 HD3 ILE 4 4 -0.58700 20.63000 8.82600 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 80 C ILE 4 4 -2.91100 17.12400 13.06800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 81 O ILE 4 4 -2.47900 17.44000 14.17800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 82 N LEU 4 5 -3.23400 15.84300 12.78700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 83 HN LEU 4 5 -3.65500 15.61100 11.90300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 84 CA LEU 4 5 -2.94100 14.74600 13.69300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 85 HA LEU 4 5 -2.72700 15.14400 14.67600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 86 CB LEU 4 5 -4.12500 13.76600 13.85100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 87 HB1 LEU 4 5 -3.88000 13.03400 14.65000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 88 HB2 LEU 4 5 -4.26200 13.20200 12.89900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 89 CG LEU 4 5 -5.47300 14.43000 14.19600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 90 HG LEU 4 5 -5.76100 15.07400 13.32900 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 91 CD1 LEU 4 5 -6.53900 13.34300 14.36600 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 92 HD11 LEU 4 5 -6.27300 12.67000 15.20900 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 93 HD12 LEU 4 5 -6.61800 12.72900 13.44200 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 94 HD13 LEU 4 5 -7.53000 13.79500 14.57700 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 95 CD2 LEU 4 5 -5.43200 15.31600 15.45200 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 96 HD21 LEU 4 5 -4.57300 16.01800 15.43200 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 97 HD22 LEU 4 5 -5.36900 14.68900 16.36200 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 98 HD23 LEU 4 5 -6.35900 15.92000 15.52400 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 99 C LEU 4 5 -1.69700 13.97200 13.27600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 100 O LEU 4 5 -1.60200 13.39100 12.19200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 101 N LEU 4 6 -0.69800 13.93300 14.17000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 102 HN LEU 4 6 -0.81700 14.37100 15.06900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 103 CA LEU 4 6 0.61000 13.36900 13.92400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 104 HA LEU 4 6 0.67900 13.05700 12.89200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 105 CB LEU 4 6 1.65700 14.47100 14.22500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 106 HB1 LEU 4 6 2.03500 14.38100 15.26600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 107 HB2 LEU 4 6 1.12000 15.44800 14.18000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 108 CG LEU 4 6 2.84900 14.60300 13.25500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 109 HG LEU 4 6 3.48200 13.68800 13.31600 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 110 CD1 LEU 4 6 2.41000 14.81800 11.79600 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 111 HD11 LEU 4 6 1.68400 15.65700 11.73400 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 112 HD12 LEU 4 6 1.93500 13.91400 11.36700 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 113 HD13 LEU 4 6 3.28600 15.07900 11.16500 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 114 CD2 LEU 4 6 3.69400 15.80300 13.70800 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 115 HD21 LEU 4 6 4.04600 15.66000 14.75300 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 116 HD22 LEU 4 6 3.08600 16.73200 13.67700 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 117 HD23 LEU 4 6 4.57800 15.94200 13.05400 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 118 C LEU 4 6 0.79900 12.13100 14.79700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 119 O LEU 4 6 0.16700 11.97300 15.83800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 120 N GLY 4 7 1.63200 11.15800 14.38200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 121 HN GLY 4 7 2.16200 11.27300 13.54700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 122 CA GLY 4 7 1.89500 9.97400 15.20300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 123 HA1 GLY 4 7 1.13500 9.85600 15.96500 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 124 HA2 GLY 4 7 2.88300 10.08600 15.62600 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 125 C GLY 4 7 1.87800 8.70900 14.40400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 126 O GLY 4 7 1.37000 8.66300 13.27800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 127 N ALA 4 8 2.39200 7.61700 14.99300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 128 HN ALA 4 8 2.78500 7.69500 15.91100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 129 CA ALA 4 8 2.60600 6.32800 14.36700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 130 HA ALA 4 8 3.32100 6.49700 13.57400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 131 CB ALA 4 8 3.27600 5.40900 15.41100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 132 HB1 ALA 4 8 2.62000 5.23500 16.28900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 133 HB2 ALA 4 8 4.21500 5.87600 15.78600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 134 HB3 ALA 4 8 3.56300 4.42100 14.99400 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 135 C ALA 4 8 1.36100 5.64900 13.75200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 136 O ALA 4 8 0.20700 6.05600 13.98100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 137 N PRO 4 9 1.50000 4.60400 12.93700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 138 CD PRO 4 9 2.74400 4.25300 12.24000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 139 HD1 PRO 4 9 3.40900 3.69200 12.93500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 140 HD2 PRO 4 9 3.27500 5.15000 11.85400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 141 CA PRO 4 9 0.39100 3.74300 12.53700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 142 HA PRO 4 9 -0.31500 4.32400 11.96700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 143 CB PRO 4 9 1.08000 2.64400 11.70100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 144 HB1 PRO 4 9 0.41700 2.18500 10.94700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 145 HB2 PRO 4 9 1.47700 1.84000 12.36900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 146 CG PRO 4 9 2.29700 3.34500 11.09500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 147 HG1 PRO 4 9 3.10400 2.63300 10.81100 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 148 HG2 PRO 4 9 2.01500 3.95300 10.21200 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 149 C PRO 4 9 -0.33300 3.14700 13.73300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 150 O PRO 4 9 0.26300 2.36600 14.44400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 151 N GLY 4 10 -1.60700 3.47800 14.02300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 152 HN GLY 4 10 -2.10300 4.13200 13.46800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 153 CA GLY 4 10 -2.27100 2.87600 15.19200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 154 HA1 GLY 4 10 -1.83800 1.90600 15.41500 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 155 HA2 GLY 4 10 -3.32200 2.79100 14.96800 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 156 C GLY 4 10 -2.17200 3.68400 16.46000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 157 O GLY 4 10 -2.68400 3.28500 17.50300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 158 N ALA 4 11 -1.56400 4.88400 16.39700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 159 HN ALA 4 11 -1.00300 5.11600 15.60500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 160 CA ALA 4 11 -1.44600 5.79100 17.52800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 161 HA ALA 4 11 -0.88800 5.27400 18.29800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 162 CB ALA 4 11 -0.62400 7.02000 17.09900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 163 HB1 ALA 4 11 -1.14400 7.62900 16.33500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 164 HB2 ALA 4 11 0.36200 6.69800 16.70100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 165 HB3 ALA 4 11 -0.41500 7.66400 17.98300 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 166 C ALA 4 11 -2.76700 6.24200 18.17600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 167 O ALA 4 11 -2.81600 6.55300 19.35800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 168 N GLY 4 12 -3.88600 6.24200 17.41800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 169 HN GLY 4 12 -3.84700 5.83600 16.51700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 170 CA GLY 4 12 -5.20500 6.61600 17.94500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 171 HA1 GLY 4 12 -5.14400 6.86200 18.99700 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 172 HA2 GLY 4 12 -5.88100 5.79100 17.76800 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 173 C GLY 4 12 -5.80700 7.81500 17.27200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 174 O GLY 4 12 -6.85000 8.30200 17.68700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 175 N LYS 4 13 -5.17300 8.30700 16.19100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 176 HN LYS 4 13 -4.29900 7.92300 15.94700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 177 CA LYS 4 13 -5.57600 9.50500 15.46100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 178 HA LYS 4 13 -5.47500 10.33700 16.14700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 179 CB LYS 4 13 -4.63700 9.76300 14.25900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 180 HB1 LYS 4 13 -4.99200 10.68200 13.72700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 181 HB2 LYS 4 13 -4.72000 8.93300 13.53000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 182 CG LYS 4 13 -3.17000 10.00800 14.65900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 183 HG1 LYS 4 13 -2.74000 9.14200 15.19800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 184 HG2 LYS 4 13 -3.16100 10.86500 15.38000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 185 CD LYS 4 13 -2.30700 10.42900 13.45500 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 186 HD1 LYS 4 13 -1.32400 10.80000 13.81900 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 187 HD2 LYS 4 13 -2.81300 11.29500 12.96600 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 188 CE LYS 4 13 -2.09700 9.37100 12.38000 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 189 HE1 LYS 4 13 -1.55700 9.79300 11.50300 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 190 HE2 LYS 4 13 -3.06600 8.94900 12.03700 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 191 NZ LYS 4 13 -1.27400 8.30300 12.96300 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 192 HZ1 LYS 4 13 -1.59900 8.10400 13.92600 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 193 HZ2 LYS 4 13 -0.27200 8.62200 13.05100 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 194 HZ3 LYS 4 13 -1.27300 7.43800 12.40300 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 195 C LYS 4 13 -7.04000 9.53700 15.01300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 196 O LYS 4 13 -7.81400 10.31900 15.54600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 197 N GLY 4 14 -7.46400 8.65700 14.07400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 198 HN GLY 4 14 -6.80000 8.14300 13.55200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 199 CA GLY 4 14 -8.84700 8.57700 13.57800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 200 HA1 GLY 4 14 -8.91100 7.74300 12.89700 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 201 HA2 GLY 4 14 -9.06200 9.51100 13.07800 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 202 C GLY 4 14 -9.91700 8.37400 14.62800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 203 O GLY 4 14 -10.98000 8.98300 14.58600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 204 N THR 4 15 -9.62800 7.54000 15.64700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 205 HN THR 4 15 -8.77000 7.04300 15.64300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 206 CA THR 4 15 -10.45900 7.33100 16.83800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 207 HA THR 4 15 -11.39400 6.88900 16.52500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 208 CB THR 4 15 -9.75800 6.42900 17.85500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 209 HB THR 4 15 -8.79500 6.89400 18.17200 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 210 OG1 THR 4 15 -9.45100 5.16900 17.27600 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 211 HG1 THR 4 15 -10.29300 4.69400 17.29200 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 212 CG2 THR 4 15 -10.60500 6.15500 19.10500 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 213 HG21 THR 4 15 -11.62000 5.79400 18.83700 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 214 HG22 THR 4 15 -10.71000 7.07500 19.72000 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 215 HG23 THR 4 15 -10.12000 5.38800 19.74700 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 216 C THR 4 15 -10.79300 8.63200 17.53900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 217 O THR 4 15 -11.93400 8.92200 17.89200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 218 N GLN 4 16 -9.77500 9.48500 17.72900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 219 HN GLN 4 16 -8.85200 9.25400 17.42000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 220 CA GLN 4 16 -9.94600 10.77500 18.34600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 221 HA GLN 4 16 -10.72200 10.69800 19.09300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 222 CB GLN 4 16 -8.62700 11.18400 19.02900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 223 HB1 GLN 4 16 -8.72100 12.22200 19.40500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 224 HB2 GLN 4 16 -7.80600 11.17500 18.27500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 225 CG GLN 4 16 -8.24200 10.23300 20.19200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 226 HG1 GLN 4 16 -7.33000 10.58300 20.70700 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 227 HG2 GLN 4 16 -8.03200 9.21700 19.79300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 228 CD GLN 4 16 -9.31700 10.06100 21.26700 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 229 OE1 GLN 4 16 -9.49800 8.98100 21.80700 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 230 NE2 GLN 4 16 -10.03900 11.15500 21.60200 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 231 HE21 GLN 4 16 -10.68100 11.03800 22.35400 HE21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 232 HE22 GLN 4 16 -9.88900 12.01200 21.12900 HE22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 233 C GLN 4 16 -10.42700 11.85100 17.39200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 234 O GLN 4 16 -11.10200 12.79300 17.80700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 235 N ALA 4 17 -10.13200 11.72500 16.08700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 236 HN ALA 4 17 -9.50300 11.00000 15.79000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 237 CA ALA 4 17 -10.61300 12.59200 15.03400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 238 HA ALA 4 17 -10.22900 13.57400 15.25100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 239 CB ALA 4 17 -10.09500 12.11000 13.66400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 240 HB1 ALA 4 17 -10.54300 11.13200 13.39200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 241 HB2 ALA 4 17 -8.99100 11.98900 13.68000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 242 HB3 ALA 4 17 -10.35200 12.83200 12.86200 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 243 C ALA 4 17 -12.13000 12.71800 14.98000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 244 O ALA 4 17 -12.67500 13.81000 14.84900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 245 N GLN 4 18 -12.83600 11.58500 15.15100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 246 HN GLN 4 18 -12.33800 10.71800 15.19500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 247 CA GLN 4 18 -14.28400 11.50800 15.25200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 248 HA GLN 4 18 -14.69600 11.84400 14.31500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 249 CB GLN 4 18 -14.69500 10.04400 15.52700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 250 HB1 GLN 4 18 -15.78900 9.99200 15.73300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 251 HB2 GLN 4 18 -14.15000 9.71700 16.44200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 252 CG GLN 4 18 -14.36300 9.08600 14.35300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 253 HG1 GLN 4 18 -13.38700 9.35300 13.89300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 254 HG2 GLN 4 18 -15.13000 9.17800 13.55700 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 255 CD GLN 4 18 -14.25500 7.61000 14.76000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 256 OE1 GLN 4 18 -13.70600 6.77500 14.05900 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 257 NE2 GLN 4 18 -14.82000 7.24400 15.93400 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 258 HE21 GLN 4 18 -14.67200 6.29900 16.21700 HE21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 259 HE22 GLN 4 18 -15.19700 7.93400 16.53600 HE22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 260 C GLN 4 18 -14.87900 12.40100 16.33400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 261 O GLN 4 18 -15.81300 13.15700 16.08300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 262 N PHE 4 19 -14.29900 12.36400 17.55100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 263 HN PHE 4 19 -13.53500 11.74500 17.69800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 264 CA PHE 4 19 -14.64100 13.23900 18.66100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 265 HA PHE 4 19 -15.69700 13.12400 18.86400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 266 CB PHE 4 19 -13.86000 12.76500 19.93900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 267 HB1 PHE 4 19 -12.95400 12.20600 19.62700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 268 HB2 PHE 4 19 -14.50600 12.08100 20.52800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 269 CG PHE 4 19 -13.42200 13.89300 20.83300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 270 CD1 PHE 4 19 -14.37000 14.65600 21.53400 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 271 HD1 PHE 4 19 -15.41000 14.36100 21.52800 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 272 CE1 PHE 4 19 -13.99000 15.85300 22.15100 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 273 HE1 PHE 4 19 -14.72500 16.44600 22.67400 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 274 CZ PHE 4 19 -12.66200 16.29000 22.06700 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 275 HZ PHE 4 19 -12.36400 17.23700 22.48600 HZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 276 CD2 PHE 4 19 -12.08400 14.31800 20.79900 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 277 HD2 PHE 4 19 -11.36300 13.76700 20.21500 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 278 CE2 PHE 4 19 -11.70700 15.52100 21.40200 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 279 HE2 PHE 4 19 -10.69400 15.88400 21.32300 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 280 C PHE 4 19 -14.44800 14.72600 18.30200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 281 O PHE 4 19 -15.31800 15.56200 18.53000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 282 N ILE 4 20 -13.28400 15.09100 17.72400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 283 HN ILE 4 20 -12.58700 14.40100 17.53900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 284 CA ILE 4 20 -12.97700 16.47000 17.36000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 285 HA ILE 4 20 -13.09600 17.06700 18.25100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 286 CB ILE 4 20 -11.53500 16.60400 16.86200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 287 HB ILE 4 20 -11.39500 15.87900 16.02700 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 288 CG2 ILE 4 20 -11.25200 18.03200 16.34500 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 289 HG21 ILE 4 20 -11.41700 18.77800 17.15300 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 290 HG22 ILE 4 20 -11.90400 18.29200 15.48600 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 291 HG23 ILE 4 20 -10.19800 18.10600 16.00800 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 292 CG1 ILE 4 20 -10.51800 16.26300 17.97700 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 293 HG11 ILE 4 20 -10.96800 15.54200 18.68900 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 294 HG12 ILE 4 20 -10.29300 17.19000 18.55200 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 295 CD ILE 4 20 -9.21800 15.65500 17.43800 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 296 HD1 ILE 4 20 -8.74700 16.31500 16.68100 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 297 HD2 ILE 4 20 -9.43100 14.67300 16.96300 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 298 HD3 ILE 4 20 -8.49400 15.48600 18.26400 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 299 C ILE 4 20 -13.96800 17.00300 16.32100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 300 O ILE 4 20 -14.46600 18.12400 16.39400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 301 N MET 4 21 -14.31500 16.17100 15.33800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 302 HN MET 4 21 -13.88000 15.26900 15.28100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 303 CA MET 4 21 -15.33300 16.44300 14.34800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 304 HA MET 4 21 -15.06100 17.34700 13.81900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 305 CB MET 4 21 -15.30600 15.25200 13.37300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 306 HB1 MET 4 21 -15.39000 14.32700 13.97900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 307 HB2 MET 4 21 -14.29900 15.23100 12.89700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 308 CG MET 4 21 -16.37900 15.25500 12.27400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 309 HG1 MET 4 21 -16.30200 16.22200 11.72500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 310 HG2 MET 4 21 -17.38700 15.23000 12.74500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 311 SD MET 4 21 -16.21800 13.86600 11.10800 SD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 312 CE MET 4 21 -16.43500 12.48600 12.27700 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 313 HE1 MET 4 21 -17.29400 11.84700 11.98800 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 314 HE2 MET 4 21 -16.62500 12.83100 13.31700 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 315 HE3 MET 4 21 -15.52500 11.84500 12.29000 HE3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 316 C MET 4 21 -16.73500 16.69400 14.92200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 317 O MET 4 21 -17.30700 17.75900 14.69800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 318 N GLU 4 22 -17.32500 15.75300 15.70300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 319 HN GLU 4 22 -16.86200 14.88900 15.91300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 320 CA GLU 4 22 -18.66100 15.92200 16.28200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 321 HA GLU 4 22 -19.33800 16.13200 15.46500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 322 CB GLU 4 22 -19.17700 14.63800 17.01400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 323 HB1 GLU 4 22 -19.16200 13.78800 16.29700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 324 HB2 GLU 4 22 -20.23800 14.80100 17.30900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 325 CG GLU 4 22 -18.37300 14.22700 18.28200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 326 HG1 GLU 4 22 -18.28200 15.08500 18.97500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 327 HG2 GLU 4 22 -17.36200 13.91900 17.96300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 328 CD GLU 4 22 -18.94700 13.07800 19.11400 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 329 OE1 GLU 4 22 -19.03800 11.94300 18.58300 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 330 OE2 GLU 4 22 -19.21800 13.31600 20.32500 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 331 C GLU 4 22 -18.77700 17.11600 17.22900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 332 O GLU 4 22 -19.79000 17.81100 17.27000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 333 N LYS 4 23 -17.71700 17.38900 18.01400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 334 HN LYS 4 23 -16.91500 16.79300 17.96100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 335 CA LYS 4 23 -17.76000 18.35500 19.08800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 336 HA LYS 4 23 -18.77200 18.39200 19.47000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 337 CB LYS 4 23 -16.82900 17.86400 20.22500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 338 HB1 LYS 4 23 -15.76700 18.04100 19.95300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 339 HB2 LYS 4 23 -16.95400 16.75700 20.29300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 340 CG LYS 4 23 -17.15900 18.45700 21.60600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 341 HG1 LYS 4 23 -17.41100 17.62100 22.29800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 342 HG2 LYS 4 23 -18.06500 19.09900 21.51500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 343 CD LYS 4 23 -16.00100 19.28000 22.19400 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 344 HD1 LYS 4 23 -15.69800 20.04200 21.44100 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 345 HD2 LYS 4 23 -15.13700 18.59600 22.35500 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 346 CE LYS 4 23 -16.35500 19.99400 23.50500 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 347 HE1 LYS 4 23 -16.78500 19.25500 24.21900 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 348 HE2 LYS 4 23 -17.10100 20.79600 23.33200 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 349 NZ LYS 4 23 -15.15400 20.57500 24.13200 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 350 HZ1 LYS 4 23 -14.32000 20.50500 23.51100 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 351 HZ2 LYS 4 23 -14.94500 20.01300 24.99200 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 352 HZ3 LYS 4 23 -15.21800 21.58600 24.38100 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 353 C LYS 4 23 -17.40500 19.77100 18.64900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 354 O LYS 4 23 -17.92000 20.74800 19.19200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 355 N TYR 4 24 -16.50500 19.92700 17.65500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 356 HN TYR 4 24 -16.08400 19.12200 17.23400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 357 CA TYR 4 24 -16.04800 21.23500 17.20000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 358 HA TYR 4 24 -16.42500 22.00300 17.86300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 359 CB TYR 4 24 -14.49600 21.33300 17.19400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 360 HB1 TYR 4 24 -14.16700 22.32500 16.82300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 361 HB2 TYR 4 24 -14.06700 20.54600 16.53600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 362 CG TYR 4 24 -13.95000 21.15100 18.58300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 363 CD1 TYR 4 24 -13.90600 22.21400 19.51500 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 364 HD1 TYR 4 24 -14.26200 23.18900 19.22400 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 365 CE1 TYR 4 24 -13.42200 21.99500 20.80800 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 366 HE1 TYR 4 24 -13.41100 22.81800 21.52100 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 367 CZ TYR 4 24 -12.98500 20.72700 21.21200 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 368 OH TYR 4 24 -12.57200 20.38300 22.48500 OH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 369 HH TYR 4 24 -12.52300 21.23800 23.06400 HH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 370 CD2 TYR 4 24 -13.48900 19.89800 18.99400 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 371 HD2 TYR 4 24 -13.53000 19.07900 18.30000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 372 CE2 TYR 4 24 -13.01700 19.66800 20.27800 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 373 HE2 TYR 4 24 -12.69800 18.68900 20.58300 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 374 C TYR 4 24 -16.57600 21.61000 15.81700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 375 O TYR 4 24 -16.38700 22.73900 15.36500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 376 N GLY 4 25 -17.24300 20.68800 15.08700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 377 HN GLY 4 25 -17.34300 19.74600 15.42000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 378 CA GLY 4 25 -17.96900 21.00300 13.85200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 379 HA1 GLY 4 25 -18.36600 22.00600 13.92100 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 380 HA2 GLY 4 25 -18.74800 20.26200 13.74800 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 381 C GLY 4 25 -17.15900 20.94200 12.58300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 382 O GLY 4 25 -17.69800 20.98000 11.47900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 383 N ILE 4 26 -15.82800 20.87800 12.69800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 384 HN ILE 4 26 -15.44000 20.85700 13.61100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 385 CA ILE 4 26 -14.90900 20.87700 11.57200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 386 HA ILE 4 26 -15.26000 21.63700 10.89200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 387 CB ILE 4 26 -13.49400 21.26000 12.00800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 388 HB ILE 4 26 -12.80600 21.13700 11.13900 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 389 CG2 ILE 4 26 -13.49300 22.75600 12.39300 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 390 HG21 ILE 4 26 -14.17600 22.94200 13.25000 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 391 HG22 ILE 4 26 -13.82100 23.37500 11.53200 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 392 HG23 ILE 4 26 -12.47200 23.07200 12.68400 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 393 CG1 ILE 4 26 -12.96700 20.36600 13.16000 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 394 HG11 ILE 4 26 -13.09900 19.29600 12.88100 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 395 HG12 ILE 4 26 -13.57100 20.53700 14.07800 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 396 CD ILE 4 26 -11.48600 20.59700 13.47500 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 397 HD1 ILE 4 26 -11.32000 21.59900 13.92300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 398 HD2 ILE 4 26 -10.87600 20.51700 12.55100 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 399 HD3 ILE 4 26 -11.12300 19.83200 14.19000 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 400 C ILE 4 26 -14.86900 19.53600 10.82000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 401 O ILE 4 26 -14.90900 18.47600 11.45000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 402 N PRO 4 27 -14.78500 19.47500 9.49100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 403 CD PRO 4 27 -14.98900 20.59900 8.57500 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 404 HD1 PRO 4 27 -14.35900 21.47200 8.84500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 405 HD2 PRO 4 27 -16.06500 20.88900 8.59000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 406 CA PRO 4 27 -14.74700 18.19600 8.79000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 407 HA PRO 4 27 -15.49900 17.53900 9.20500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 408 CB PRO 4 27 -15.05500 18.57600 7.32800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 409 HB1 PRO 4 27 -16.15600 18.53400 7.16900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 410 HB2 PRO 4 27 -14.55600 17.92400 6.58400 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 411 CG PRO 4 27 -14.60900 20.03500 7.21100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 412 HG1 PRO 4 27 -13.50600 20.08800 7.07800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 413 HG2 PRO 4 27 -15.10300 20.56800 6.37300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 414 C PRO 4 27 -13.40300 17.48600 8.90100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 415 O PRO 4 27 -12.34300 18.11500 8.85600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 416 N GLN 4 28 -13.42800 16.14400 9.01000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 417 HN GLN 4 28 -14.29400 15.66900 9.12500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 418 CA GLN 4 28 -12.25200 15.30000 8.95400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 419 HA GLN 4 28 -11.43800 15.79800 9.45700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 420 CB GLN 4 28 -12.52500 13.95300 9.66800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 421 HB1 GLN 4 28 -13.34700 13.44000 9.11900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 422 HB2 GLN 4 28 -12.90700 14.16700 10.69300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 423 CG GLN 4 28 -11.30800 12.99400 9.79800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 424 HG1 GLN 4 28 -10.60100 13.36500 10.56600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 425 HG2 GLN 4 28 -10.77500 12.90200 8.83200 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 426 CD GLN 4 28 -11.80000 11.59000 10.20100 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 427 OE1 GLN 4 28 -12.96200 11.36300 10.41700 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 428 NE2 GLN 4 28 -10.83900 10.61800 10.27100 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 429 HE21 GLN 4 28 -11.18600 9.68300 10.36300 HE21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 430 HE22 GLN 4 28 -9.87400 10.81500 10.27200 HE22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 431 C GLN 4 28 -11.81300 15.04700 7.51400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 432 O GLN 4 28 -12.56200 14.57700 6.65800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 433 N ILE 4 29 -10.55100 15.37900 7.20900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 434 HN ILE 4 29 -9.97000 15.82300 7.90300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 435 CA ILE 4 29 -9.92000 15.17500 5.92500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 436 HA ILE 4 29 -10.63900 14.79800 5.21200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 437 CB ILE 4 29 -9.36300 16.49400 5.38800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 438 HB ILE 4 29 -8.65400 16.91200 6.14200 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 439 CG2 ILE 4 29 -8.61000 16.28900 4.05600 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 440 HG21 ILE 4 29 -9.29200 15.88500 3.28500 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 441 HG22 ILE 4 29 -7.75000 15.59900 4.17900 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 442 HG23 ILE 4 29 -8.20200 17.25300 3.68400 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 443 CG1 ILE 4 29 -10.51800 17.51100 5.21800 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 444 HG11 ILE 4 29 -11.03700 17.65200 6.19400 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 445 HG12 ILE 4 29 -11.27100 17.10500 4.50800 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 446 CD ILE 4 29 -10.04800 18.88400 4.73300 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 447 HD1 ILE 4 29 -9.74400 18.86200 3.66600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 448 HD2 ILE 4 29 -9.19100 19.24200 5.34200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 449 HD3 ILE 4 29 -10.87100 19.62000 4.83900 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 450 C ILE 4 29 -8.86600 14.09300 6.12200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 451 O ILE 4 29 -7.69300 14.34900 6.39200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 452 N SER 4 30 -9.29900 12.82100 6.01800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 453 HN SER 4 30 -10.26300 12.64300 5.84400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 454 CA SER 4 30 -8.45000 11.64400 6.18200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 455 HA SER 4 30 -7.57200 11.91100 6.74700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 456 CB SER 4 30 -9.17100 10.50100 6.96200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 457 HB1 SER 4 30 -10.21000 10.39500 6.57800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 458 HB2 SER 4 30 -9.24400 10.80800 8.03000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 459 OG SER 4 30 -8.50300 9.23100 6.88800 OG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 460 HG1 SER 4 30 -9.15300 8.57100 7.25600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 461 C SER 4 30 -7.98200 11.13000 4.83400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 462 O SER 4 30 -8.76700 10.67400 4.00000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 463 N THR 4 31 -6.65900 11.16500 4.57100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 464 HN THR 4 31 -6.02600 11.53100 5.25700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 465 CA THR 4 31 -6.08600 10.67900 3.31200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 466 HA THR 4 31 -6.65800 11.09300 2.49800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 467 CB THR 4 31 -4.63100 11.05200 3.07400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 468 HB THR 4 31 -4.21200 10.49800 2.19700 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 469 OG1 THR 4 31 -3.82500 10.80800 4.22100 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 470 HG1 THR 4 31 -3.04400 11.36700 4.12000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 471 CG2 THR 4 31 -4.58600 12.54600 2.75200 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 472 HG21 THR 4 31 -4.99000 13.15200 3.59100 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 473 HG22 THR 4 31 -5.19100 12.76200 1.84400 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 474 HG23 THR 4 31 -3.54700 12.87100 2.54200 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 475 C THR 4 31 -6.19100 9.19300 3.14400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 476 O THR 4 31 -6.32200 8.69000 2.03300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 477 N GLY 4 32 -6.17700 8.42800 4.24800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 478 HN GLY 4 32 -6.18400 8.89700 5.13300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 479 CA GLY 4 32 -6.31200 6.98300 4.17600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 480 HA1 GLY 4 32 -6.15300 6.59500 5.16700 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 481 HA2 GLY 4 32 -5.62100 6.60300 3.43700 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 482 C GLY 4 32 -7.68500 6.55800 3.74500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 483 O GLY 4 32 -7.84500 5.61200 2.97700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 484 N ASP 4 33 -8.71000 7.24800 4.25400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 485 HN ASP 4 33 -8.57300 7.99400 4.91200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 486 CA ASP 4 33 -10.09400 6.96000 3.95900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 487 HA ASP 4 33 -10.21800 5.88900 3.89200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 488 CB ASP 4 33 -10.97300 7.46400 5.11900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 489 HB1 ASP 4 33 -12.05100 7.29400 4.93800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 490 HB2 ASP 4 33 -10.80200 8.54400 5.30900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 491 CG ASP 4 33 -10.53400 6.65300 6.32400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 492 OD1 ASP 4 33 -10.40200 5.39700 6.18600 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 493 OD2 ASP 4 33 -10.15900 7.27000 7.34500 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 494 C ASP 4 33 -10.48500 7.45200 2.57900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 495 O ASP 4 33 -11.14700 6.72700 1.84000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 496 N MET 4 34 -9.99200 8.63100 2.14100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 497 HN MET 4 34 -9.51300 9.24000 2.77800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 498 CA MET 4 34 -10.08200 9.05500 0.74800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 499 HA MET 4 34 -11.13100 9.10200 0.49200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 500 CB MET 4 34 -9.46900 10.46000 0.53500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 501 HB1 MET 4 34 -9.39900 10.66700 -0.55800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 502 HB2 MET 4 34 -8.44000 10.48600 0.95300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 503 CG MET 4 34 -10.32600 11.57800 1.15900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 504 HG1 MET 4 34 -10.33900 11.45900 2.26500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 505 HG2 MET 4 34 -11.37300 11.43600 0.81000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 506 SD MET 4 34 -9.77900 13.25200 0.70900 SD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 507 CE MET 4 34 -8.69200 13.44600 2.14200 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 508 HE1 MET 4 34 -8.00600 12.58400 2.24200 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 509 HE2 MET 4 34 -9.28400 13.51000 3.08000 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 510 HE3 MET 4 34 -8.07300 14.36300 2.05300 HE3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 511 C MET 4 34 -9.46400 8.06600 -0.24300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 512 O MET 4 34 -10.12300 7.64500 -1.19300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 513 N LEU 4 35 -8.21000 7.61600 -0.01800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 514 HN LEU 4 35 -7.66700 7.99400 0.73600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 515 CA LEU 4 35 -7.56500 6.58500 -0.82200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 516 HA LEU 4 35 -7.53000 6.93300 -1.84500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 517 CB LEU 4 35 -6.12200 6.32300 -0.31400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 518 HB1 LEU 4 35 -5.72000 5.40000 -0.78700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 519 HB2 LEU 4 35 -6.16200 6.15400 0.78400 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 520 CG LEU 4 35 -5.10900 7.45500 -0.59900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 521 HG LEU 4 35 -5.54400 8.42700 -0.26900 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 522 CD1 LEU 4 35 -3.80900 7.21500 0.18700 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 523 HD11 LEU 4 35 -3.38500 6.22100 -0.07200 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 524 HD12 LEU 4 35 -4.00900 7.24600 1.27800 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 525 HD13 LEU 4 35 -3.05800 7.99400 -0.06200 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 526 CD2 LEU 4 35 -4.78400 7.56600 -2.09100 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 527 HD21 LEU 4 35 -5.69200 7.75900 -2.69700 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 528 HD22 LEU 4 35 -4.33800 6.61500 -2.42600 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 529 HD23 LEU 4 35 -4.05100 8.37800 -2.28000 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 530 C LEU 4 35 -8.34700 5.26400 -0.85200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 531 O LEU 4 35 -8.64600 4.71000 -1.90600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 532 N ARG 4 36 -8.75700 4.72800 0.31500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 533 HN ARG 4 36 -8.50300 5.18100 1.17300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 534 CA ARG 4 36 -9.56200 3.51600 0.39200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 535 HA ARG 4 36 -9.06800 2.74900 -0.19100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 536 CB ARG 4 36 -9.71100 3.06500 1.85800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 537 HB1 ARG 4 36 -10.58700 2.38800 1.97100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 538 HB2 ARG 4 36 -9.90700 3.97300 2.47600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 539 CG ARG 4 36 -8.48400 2.32100 2.39500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 540 HG1 ARG 4 36 -7.60800 3.00900 2.39100 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 541 HG2 ARG 4 36 -8.23500 1.48900 1.69700 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 542 CD ARG 4 36 -8.73100 1.75900 3.79700 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 543 HD1 ARG 4 36 -7.91300 1.06600 4.10900 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 544 HD2 ARG 4 36 -9.69100 1.19700 3.81200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 545 NE ARG 4 36 -8.85300 2.90000 4.75900 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 546 HE ARG 4 36 -9.70800 3.40700 4.92800 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 547 CZ ARG 4 36 -7.80000 3.48300 5.33500 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 548 NH1 ARG 4 36 -6.56300 3.13500 5.00400 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 549 HH11 ARG 4 36 -6.44700 2.44600 4.29700 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 550 HH12 ARG 4 36 -5.80300 3.41100 5.56200 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 551 NH2 ARG 4 36 -8.00500 4.39800 6.27300 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 552 HH21 ARG 4 36 -7.34500 5.10700 6.43000 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 553 HH22 ARG 4 36 -8.97500 4.77300 6.34200 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 554 C ARG 4 36 -10.98400 3.61800 -0.14500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 555 O ARG 4 36 -11.61600 2.60600 -0.46900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 556 N ALA 4 37 -11.55800 4.82600 -0.20200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 557 HN ALA 4 37 -11.11200 5.63000 0.20600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 558 CA ALA 4 37 -12.79100 5.08600 -0.89900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 559 HA ALA 4 37 -13.49100 4.29900 -0.67800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 560 CB ALA 4 37 -13.39900 6.42400 -0.44900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 561 HB1 ALA 4 37 -12.70100 7.26400 -0.65200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 562 HB2 ALA 4 37 -13.58800 6.40300 0.64700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 563 HB3 ALA 4 37 -14.35900 6.62400 -0.97100 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 564 C ALA 4 37 -12.55800 5.03100 -2.39400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 565 O ALA 4 37 -13.13100 4.16600 -3.05000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 566 N ALA 4 38 -11.64500 5.87500 -2.91500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 567 HN ALA 4 38 -11.15900 6.51800 -2.31300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 568 CA ALA 4 38 -11.25700 5.96400 -4.30900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 569 HA ALA 4 38 -12.11900 6.31300 -4.85800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 570 CB ALA 4 38 -10.11300 6.98800 -4.43700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 571 HB1 ALA 4 38 -9.23700 6.68100 -3.82500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 572 HB2 ALA 4 38 -10.44700 7.98600 -4.08000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 573 HB3 ALA 4 38 -9.78800 7.09400 -5.49400 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 574 C ALA 4 38 -10.85000 4.64400 -4.95500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 575 O ALA 4 38 -11.27700 4.31500 -6.05400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 576 N VAL 4 39 -10.05000 3.81300 -4.26800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 577 HN VAL 4 39 -9.62600 4.13900 -3.41900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 578 CA VAL 4 39 -9.69800 2.46800 -4.71200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 579 HA VAL 4 39 -9.26100 2.53400 -5.69600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 580 CB VAL 4 39 -8.66700 1.88600 -3.75000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 581 HB VAL 4 39 -9.00000 2.07800 -2.70400 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 582 CG1 VAL 4 39 -8.45600 0.37000 -3.93600 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 583 HG11 VAL 4 39 -8.21400 0.15000 -4.99800 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 584 HG12 VAL 4 39 -9.35500 -0.21200 -3.64900 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 585 HG13 VAL 4 39 -7.60400 0.02700 -3.31000 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 586 CG2 VAL 4 39 -7.33900 2.62400 -3.99600 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 587 HG21 VAL 4 39 -7.45100 3.72400 -3.90400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 588 HG22 VAL 4 39 -6.95700 2.40300 -5.01500 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 589 HG23 VAL 4 39 -6.57000 2.29400 -3.27100 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 590 C VAL 4 39 -10.89600 1.53500 -4.86300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 591 O VAL 4 39 -10.97500 0.72400 -5.78100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 592 N LYS 4 40 -11.87800 1.63600 -3.95400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 593 HN LYS 4 40 -11.84300 2.39000 -3.30300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 594 CA LYS 4 40 -13.04300 0.77500 -3.91700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 595 HA LYS 4 40 -12.75000 -0.23000 -4.19500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 596 CB LYS 4 40 -13.58700 0.79300 -2.46900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 597 HB1 LYS 4 40 -13.87200 1.84300 -2.24600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 598 HB2 LYS 4 40 -12.74500 0.51600 -1.79600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 599 CG LYS 4 40 -14.76700 -0.15300 -2.20700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 600 HG1 LYS 4 40 -14.43700 -1.20200 -2.39300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 601 HG2 LYS 4 40 -15.58200 0.04800 -2.94300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 602 CD LYS 4 40 -15.35100 -0.03200 -0.78600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 603 HD1 LYS 4 40 -14.58400 -0.31500 -0.03700 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 604 HD2 LYS 4 40 -16.16400 -0.79700 -0.72200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 605 CE LYS 4 40 -15.99100 1.33800 -0.48800 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 606 HE1 LYS 4 40 -16.93000 1.20200 0.09100 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 607 HE2 LYS 4 40 -16.23100 1.86000 -1.44100 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 608 NZ LYS 4 40 -15.09100 2.21200 0.30800 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 609 HZ1 LYS 4 40 -14.16300 2.29200 -0.16200 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 610 HZ2 LYS 4 40 -14.97800 1.82400 1.26400 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 611 HZ3 LYS 4 40 -15.51500 3.16000 0.39600 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 612 C LYS 4 40 -14.13400 1.19000 -4.89700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 613 O LYS 4 40 -14.77800 0.34300 -5.50400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 614 N SER 4 41 -14.37600 2.50400 -5.07500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 615 HN SER 4 41 -13.90000 3.21500 -4.54800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 616 CA SER 4 41 -15.27400 3.01600 -6.10700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 617 HA SER 4 41 -16.14900 2.38400 -6.16900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 618 CB SER 4 41 -15.73200 4.47600 -5.82400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 619 HB1 SER 4 41 -16.46700 4.44600 -4.98900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 620 HB2 SER 4 41 -16.25000 4.91300 -6.70800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 621 OG SER 4 41 -14.64600 5.31100 -5.41100 OG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 622 HG1 SER 4 41 -14.38700 5.87500 -6.16400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 623 C SER 4 41 -14.64600 2.99700 -7.48500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 624 O SER 4 41 -15.33600 3.09400 -8.49400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 625 N GLY 4 42 -13.30600 2.89200 -7.55700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 626 HN GLY 4 42 -12.78100 2.83800 -6.71000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 627 CA GLY 4 42 -12.55800 2.89500 -8.80700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 628 HA1 GLY 4 42 -13.08500 2.30100 -9.54000 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 629 HA2 GLY 4 42 -11.56600 2.53000 -8.58600 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 630 C GLY 4 42 -12.40400 4.28100 -9.36100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 631 O GLY 4 42 -12.31700 4.48800 -10.56900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 632 N SER 4 43 -12.32800 5.28000 -8.46600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 633 HN SER 4 43 -12.30000 5.04000 -7.49500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 634 CA SER 4 43 -12.24300 6.68900 -8.80600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 635 HA SER 4 43 -13.06700 6.92200 -9.46400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 636 CB SER 4 43 -12.27300 7.63700 -7.58000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 637 HB1 SER 4 43 -12.20200 8.69800 -7.91300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 638 HB2 SER 4 43 -11.39500 7.42300 -6.93000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 639 OG SER 4 43 -13.47500 7.46800 -6.82700 OG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 640 HG1 SER 4 43 -13.44400 8.11100 -6.10700 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 641 C SER 4 43 -10.95300 7.00000 -9.51500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 642 O SER 4 43 -9.88300 6.54600 -9.11500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 643 N GLU 4 44 -11.01600 7.80000 -10.59800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 644 HN GLU 4 44 -11.89400 8.11100 -10.94400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 645 CA GLU 4 44 -9.86100 8.10800 -11.41800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 646 HA GLU 4 44 -9.53800 7.16900 -11.82700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 647 CB GLU 4 44 -10.23600 9.04800 -12.58900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 648 HB1 GLU 4 44 -10.61500 10.01900 -12.20600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 649 HB2 GLU 4 44 -11.06600 8.56500 -13.15900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 650 CG GLU 4 44 -9.06900 9.28100 -13.58400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 651 HG1 GLU 4 44 -8.26900 9.89300 -13.11900 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 652 HG2 GLU 4 44 -9.43400 9.80700 -14.48900 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 653 CD GLU 4 44 -8.48100 7.94100 -13.99900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 654 OE1 GLU 4 44 -9.27300 7.04500 -14.39600 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 655 OE2 GLU 4 44 -7.27200 7.69400 -13.76400 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 656 C GLU 4 44 -8.67100 8.64500 -10.64300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 657 O GLU 4 44 -7.58000 8.07900 -10.64900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 658 N LEU 4 45 -8.89700 9.70500 -9.86100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 659 HN LEU 4 45 -9.77900 10.15900 -9.86800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 660 CA LEU 4 45 -7.94300 10.16300 -8.88500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 661 HA LEU 4 45 -6.95000 10.10100 -9.30900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 662 CB LEU 4 45 -8.27200 11.63100 -8.54100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 663 HB1 LEU 4 45 -9.24900 11.67300 -8.01000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 664 HB2 LEU 4 45 -8.39500 12.19700 -9.49200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 665 CG LEU 4 45 -7.21500 12.36500 -7.69800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 666 HG LEU 4 45 -7.00400 11.76700 -6.78000 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 667 CD1 LEU 4 45 -5.90500 12.56500 -8.47200 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 668 HD11 LEU 4 45 -6.09500 13.16300 -9.39000 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 669 HD12 LEU 4 45 -5.45000 11.59900 -8.76600 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 670 HD13 LEU 4 45 -5.17400 13.12000 -7.84700 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 671 CD2 LEU 4 45 -7.77200 13.72500 -7.25600 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 672 HD21 LEU 4 45 -8.71600 13.59600 -6.68600 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 673 HD22 LEU 4 45 -7.99100 14.36500 -8.13800 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 674 HD23 LEU 4 45 -7.04300 14.26100 -6.61300 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 675 C LEU 4 45 -7.98700 9.28700 -7.63200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 676 O LEU 4 45 -8.87700 9.41300 -6.79100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 677 N GLY 4 46 -7.03000 8.34500 -7.48600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 678 HN GLY 4 46 -6.37900 8.16100 -8.22800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 679 CA GLY 4 46 -6.87000 7.57700 -6.25700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 680 HA1 GLY 4 46 -7.67200 7.78600 -5.56600 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 681 HA2 GLY 4 46 -5.90900 7.85100 -5.84700 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 682 C GLY 4 46 -6.83400 6.08700 -6.43600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 683 O GLY 4 46 -6.23300 5.40000 -5.61600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 684 N LYS 4 47 -7.44800 5.51300 -7.49600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 685 HN LYS 4 47 -7.97800 6.07200 -8.13600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 686 CA LYS 4 47 -7.47800 4.06100 -7.69400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 687 HA LYS 4 47 -7.93600 3.65800 -6.80500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 688 CB LYS 4 47 -8.35200 3.61400 -8.90500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 689 HB1 LYS 4 47 -9.27500 4.23000 -8.92400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 690 HB2 LYS 4 47 -8.67400 2.56400 -8.71300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 691 CG LYS 4 47 -7.65600 3.64300 -10.28400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 692 HG1 LYS 4 47 -6.77100 2.96300 -10.23600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 693 HG2 LYS 4 47 -7.27800 4.66600 -10.49300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 694 CD LYS 4 47 -8.53800 3.11200 -11.43000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 695 HD1 LYS 4 47 -9.22900 2.34300 -11.01300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 696 HD2 LYS 4 47 -7.88900 2.58500 -12.16700 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 697 CE LYS 4 47 -9.35900 4.17800 -12.16900 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 698 HE1 LYS 4 47 -9.96200 4.77500 -11.45200 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 699 HE2 LYS 4 47 -10.04400 3.69100 -12.89900 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 700 NZ LYS 4 47 -8.46000 5.08200 -12.90900 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 701 HZ1 LYS 4 47 -7.84600 4.58800 -13.57300 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 702 HZ2 LYS 4 47 -7.87400 5.66600 -12.28300 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 703 HZ3 LYS 4 47 -8.98800 5.79400 -13.50000 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 704 C LYS 4 47 -6.11100 3.38700 -7.79800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 705 O LYS 4 47 -5.94900 2.21500 -7.46600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 706 N GLN 4 48 -5.08900 4.14400 -8.24700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 707 HN GLN 4 48 -5.27200 5.10800 -8.46100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 708 CA GLN 4 48 -3.71100 3.73500 -8.44300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 709 HA GLN 4 48 -3.69600 2.85800 -9.07800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 710 CB GLN 4 48 -2.88600 4.89500 -9.08000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 711 HB1 GLN 4 48 -1.87200 4.48700 -9.30800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 712 HB2 GLN 4 48 -2.74600 5.70700 -8.33200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 713 CG GLN 4 48 -3.43200 5.52600 -10.39300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 714 HG1 GLN 4 48 -3.80700 4.73000 -11.06800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 715 HG2 GLN 4 48 -2.58600 6.04300 -10.89800 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 716 CD GLN 4 48 -4.53300 6.57400 -10.18800 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 717 OE1 GLN 4 48 -5.03600 6.80700 -9.08500 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 718 NE2 GLN 4 48 -4.95600 7.21900 -11.29400 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 719 HE21 GLN 4 48 -5.77700 7.79500 -11.21400 HE21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 720 HE22 GLN 4 48 -4.49000 7.12500 -12.16900 HE22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 721 C GLN 4 48 -3.00100 3.37300 -7.14300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 722 O GLN 4 48 -1.94200 2.75700 -7.13200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 723 N ALA 4 49 -3.56500 3.79500 -6.00200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 724 HN ALA 4 49 -4.43300 4.29000 -6.03300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 725 CA ALA 4 49 -2.96700 3.64300 -4.70000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 726 HA ALA 4 49 -1.91700 3.89500 -4.75800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 727 CB ALA 4 49 -3.70300 4.59900 -3.76400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 728 HB1 ALA 4 49 -4.79000 4.36100 -3.73700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 729 HB2 ALA 4 49 -3.58700 5.63800 -4.13700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 730 HB3 ALA 4 49 -3.30600 4.53600 -2.72900 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 731 C ALA 4 49 -3.05900 2.26000 -4.09100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 732 O ALA 4 49 -2.35200 1.97000 -3.13000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 733 N LYS 4 50 -3.94300 1.39900 -4.62500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 734 HN LYS 4 50 -4.42000 1.67300 -5.45500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 735 CA LYS 4 50 -4.24700 0.06100 -4.14400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 736 HA LYS 4 50 -4.85000 0.15300 -3.25400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 737 CB LYS 4 50 -5.06000 -0.64200 -5.25200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 738 HB1 LYS 4 50 -4.42800 -0.71000 -6.17000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 739 HB2 LYS 4 50 -5.93000 0.00000 -5.51100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 740 CG LYS 4 50 -5.56500 -2.04600 -4.90300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 741 HG1 LYS 4 50 -6.22500 -2.02400 -4.01000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 742 HG2 LYS 4 50 -4.68900 -2.69500 -4.65000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 743 CD LYS 4 50 -6.27700 -2.64100 -6.11900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 744 HD1 LYS 4 50 -5.59300 -2.45800 -6.98600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 745 HD2 LYS 4 50 -7.22100 -2.08100 -6.30100 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 746 CE LYS 4 50 -6.52800 -4.13600 -5.98700 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 747 HE1 LYS 4 50 -7.34900 -4.34500 -5.26800 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 748 HE2 LYS 4 50 -5.60500 -4.66700 -5.66300 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 749 NZ LYS 4 50 -6.90500 -4.63900 -7.32000 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 750 HZ1 LYS 4 50 -6.08900 -4.46500 -7.94700 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 751 HZ2 LYS 4 50 -7.72900 -4.10900 -7.66500 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 752 HZ3 LYS 4 50 -7.10700 -5.65500 -7.28000 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 753 C LYS 4 50 -3.03000 -0.77000 -3.75200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 754 O LYS 4 50 -2.80700 -1.05300 -2.57800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 755 N ASP 4 51 -2.18300 -1.10200 -4.73900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 756 HN ASP 4 51 -2.38100 -0.86400 -5.69400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 757 CA ASP 4 51 -1.02100 -1.95600 -4.62500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 758 HA ASP 4 51 -1.34300 -2.91000 -4.22700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 759 CB ASP 4 51 -0.45200 -2.13300 -6.06100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 760 HB1 ASP 4 51 0.27700 -2.96300 -6.10100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 761 HB2 ASP 4 51 0.04200 -1.19300 -6.38800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 762 CG ASP 4 51 -1.58900 -2.41000 -7.03900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 763 OD1 ASP 4 51 -2.12300 -3.54500 -7.07500 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 764 OD2 ASP 4 51 -2.00400 -1.42900 -7.71100 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 765 C ASP 4 51 0.05000 -1.38300 -3.68500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 766 O ASP 4 51 0.82700 -2.08500 -3.03600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 767 N ILE 4 52 0.09800 -0.04200 -3.58100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 768 HN ILE 4 52 -0.57500 0.48100 -4.09800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 769 CA ILE 4 52 1.00000 0.69600 -2.71500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 770 HA ILE 4 52 1.97600 0.24000 -2.78400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 771 CB ILE 4 52 1.11300 2.16000 -3.14200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 772 HB ILE 4 52 0.12800 2.65900 -2.98800 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 773 CG2 ILE 4 52 2.17600 2.84500 -2.26200 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 774 HG21 ILE 4 52 3.13800 2.29500 -2.31200 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 775 HG22 ILE 4 52 1.85800 2.90100 -1.19900 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 776 HG23 ILE 4 52 2.36400 3.87900 -2.60600 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 777 CG1 ILE 4 52 1.47400 2.29500 -4.64500 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 778 HG11 ILE 4 52 0.77900 1.67900 -5.25900 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 779 HG12 ILE 4 52 2.49900 1.89500 -4.80400 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 780 CD ILE 4 52 1.39100 3.73500 -5.17400 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 781 HD1 ILE 4 52 2.10000 4.40500 -4.64600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 782 HD2 ILE 4 52 0.36000 4.12900 -5.04600 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 783 HD3 ILE 4 52 1.63200 3.75600 -6.25900 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 784 C ILE 4 52 0.57100 0.59100 -1.25200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 785 O ILE 4 52 1.39000 0.32200 -0.36700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 786 N MET 4 53 -0.74000 0.76400 -0.97300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 787 HN MET 4 53 -1.37900 0.94800 -1.72400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 788 CA MET 4 53 -1.32800 0.58400 0.34600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 789 HA MET 4 53 -0.77900 1.20400 1.04000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 790 CB MET 4 53 -2.83000 0.97600 0.37400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 791 HB1 MET 4 53 -3.25700 0.67900 1.35800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 792 HB2 MET 4 53 -3.36100 0.39100 -0.41200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 793 CG MET 4 53 -3.09100 2.48100 0.16500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 794 HG1 MET 4 53 -2.90000 2.72800 -0.90200 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 795 HG2 MET 4 53 -2.33700 3.04400 0.75700 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 796 SD MET 4 53 -4.76600 3.02000 0.64500 SD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 797 CE MET 4 53 -5.61600 2.11900 -0.68100 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 798 HE1 MET 4 53 -5.61800 1.02300 -0.49200 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 799 HE2 MET 4 53 -5.10000 2.28100 -1.65300 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 800 HE3 MET 4 53 -6.66600 2.45900 -0.79600 HE3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 801 C MET 4 53 -1.19700 -0.84500 0.85700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 802 O MET 4 53 -0.74200 -1.06300 1.98400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 803 N ASP 4 54 -1.55700 -1.83700 0.01900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 804 HN ASP 4 54 -1.99500 -1.63000 -0.86200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 805 CA ASP 4 54 -1.45400 -3.26000 0.29200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 806 HA ASP 4 54 -2.00800 -3.47300 1.19700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 807 CB ASP 4 54 -2.09600 -4.05100 -0.88900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 808 HB1 ASP 4 54 -1.87200 -5.13300 -0.79100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 809 HB2 ASP 4 54 -1.67400 -3.69600 -1.85100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 810 CG ASP 4 54 -3.62200 -3.91800 -0.96000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 811 OD1 ASP 4 54 -4.25100 -3.30700 -0.05100 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 812 OD2 ASP 4 54 -4.20700 -4.46800 -1.93300 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 813 C ASP 4 54 0.00100 -3.70000 0.56500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 814 O ASP 4 54 0.28700 -4.57000 1.38800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 815 N ALA 4 55 1.00200 -3.05200 -0.07300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 816 HN ALA 4 55 0.77000 -2.39500 -0.79100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 817 CA ALA 4 55 2.40600 -3.28900 0.20800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 818 HA ALA 4 55 2.56200 -4.35800 0.22700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 819 CB ALA 4 55 3.27500 -2.66700 -0.90700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 820 HB1 ALA 4 55 3.12900 -1.56500 -0.93800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 821 HB2 ALA 4 55 2.96000 -3.08000 -1.89000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 822 HB3 ALA 4 55 4.34900 -2.88900 -0.74600 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 823 C ALA 4 55 2.89700 -2.75600 1.55500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 824 O ALA 4 55 3.94800 -3.17800 2.04600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 825 N GLY 4 56 2.15600 -1.80800 2.16700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 826 HN GLY 4 56 1.26600 -1.57000 1.76300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 827 CA GLY 4 56 2.51200 -1.14600 3.41700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 828 HA1 GLY 4 56 3.04400 -1.83500 4.05700 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 829 HA2 GLY 4 56 1.59500 -0.78600 3.85500 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 830 C GLY 4 56 3.39000 0.05500 3.23100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 831 O GLY 4 56 4.00100 0.53000 4.18300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 832 N LYS 4 57 3.45100 0.58000 2.00100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 833 HN LYS 4 57 2.84700 0.23300 1.28500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 834 CA LYS 4 57 4.28200 1.70700 1.63500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 835 HA LYS 4 57 5.09000 1.83700 2.34300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 836 CB LYS 4 57 4.87000 1.48900 0.22000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 837 HB1 LYS 4 57 5.42600 2.40600 -0.08900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 838 HB2 LYS 4 57 4.03000 1.33500 -0.49300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 839 CG LYS 4 57 5.84100 0.30400 0.12300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 840 HG1 LYS 4 57 5.34900 -0.63000 0.47400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 841 HG2 LYS 4 57 6.69500 0.52100 0.81000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 842 CD LYS 4 57 6.34400 0.15200 -1.31900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 843 HD1 LYS 4 57 6.51100 1.18800 -1.70200 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 844 HD2 LYS 4 57 5.53200 -0.30900 -1.92900 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 845 CE LYS 4 57 7.64400 -0.63800 -1.42800 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 846 HE1 LYS 4 57 7.48300 -1.71100 -1.18600 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 847 HE2 LYS 4 57 8.41200 -0.21700 -0.74000 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 848 NZ LYS 4 57 8.15200 -0.52500 -2.81100 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 849 HZ1 LYS 4 57 8.30200 0.48500 -3.01600 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 850 HZ2 LYS 4 57 7.44500 -0.90400 -3.47300 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 851 HZ3 LYS 4 57 9.05200 -1.03400 -2.91200 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 852 C LYS 4 57 3.47200 2.99200 1.61900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 853 O LYS 4 57 2.24000 2.99500 1.69800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 854 N LEU 4 58 4.14200 4.14800 1.49600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 855 HN LEU 4 58 5.14900 4.17000 1.56000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 856 CA LEU 4 58 3.43700 5.39200 1.26000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 857 HA LEU 4 58 2.50300 5.36300 1.80300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 858 CB LEU 4 58 4.22300 6.62500 1.75000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 859 HB1 LEU 4 58 3.58500 7.53300 1.67500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 860 HB2 LEU 4 58 5.09300 6.77400 1.06900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 861 CG LEU 4 58 4.77700 6.51900 3.18200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 862 HG LEU 4 58 5.37600 5.57600 3.25900 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 863 CD1 LEU 4 58 5.74300 7.68300 3.41700 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 864 HD11 LEU 4 58 5.22500 8.65900 3.32200 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 865 HD12 LEU 4 58 6.55500 7.64200 2.65600 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 866 HD13 LEU 4 58 6.20600 7.60100 4.42100 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 867 CD2 LEU 4 58 3.68600 6.48800 4.26600 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 868 HD21 LEU 4 58 3.04800 5.58900 4.14000 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 869 HD22 LEU 4 58 3.06600 7.40300 4.19300 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 870 HD23 LEU 4 58 4.17300 6.45000 5.26400 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 871 C LEU 4 58 3.09600 5.60800 -0.21200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 872 O LEU 4 58 3.82100 5.23400 -1.13100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 873 N VAL 4 59 1.94700 6.25900 -0.46400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 874 HN VAL 4 59 1.38400 6.56000 0.29100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 875 CA VAL 4 59 1.51700 6.68600 -1.78400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 876 HA VAL 4 59 1.78900 5.93200 -2.50900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 877 CB VAL 4 59 -0.00300 6.86900 -1.79200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 878 HB VAL 4 59 -0.29000 7.47500 -0.90100 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 879 CG1 VAL 4 59 -0.54200 7.57800 -3.05100 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 880 HG11 VAL 4 59 -0.29100 6.99800 -3.96300 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 881 HG12 VAL 4 59 -0.12900 8.60300 -3.15500 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 882 HG13 VAL 4 59 -1.64800 7.67000 -2.98800 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 883 CG2 VAL 4 59 -0.64600 5.47300 -1.68700 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 884 HG21 VAL 4 59 -0.28500 4.91300 -0.80000 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 885 HG22 VAL 4 59 -0.40000 4.87400 -2.59100 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 886 HG23 VAL 4 59 -1.75000 5.56000 -1.62500 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 887 C VAL 4 59 2.26200 7.95800 -2.16300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 888 O VAL 4 59 2.61200 8.76200 -1.30200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 889 N THR 4 60 2.53100 8.16100 -3.47000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 890 HN THR 4 60 2.18500 7.53500 -4.16000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 891 CA THR 4 60 3.27900 9.28800 -4.02200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 892 HA THR 4 60 4.29500 9.22400 -3.66000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 893 CB THR 4 60 3.27300 9.28000 -5.55100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 894 HB THR 4 60 3.76100 10.19800 -5.96400 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 895 OG1 THR 4 60 1.94400 9.16700 -6.04300 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 896 HG1 THR 4 60 1.46600 9.91000 -5.65400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 897 CG2 THR 4 60 4.01300 8.05300 -6.09200 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 898 HG21 THR 4 60 3.49400 7.11600 -5.80200 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 899 HG22 THR 4 60 5.05800 8.02300 -5.72300 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 900 HG23 THR 4 60 4.03000 8.10100 -7.20400 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 901 C THR 4 60 2.72800 10.64600 -3.62400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 902 O THR 4 60 1.51900 10.87500 -3.70100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 903 N ASP 4 61 3.60800 11.59200 -3.23000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 904 HN ASP 4 61 4.58200 11.39500 -3.13100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 905 CA ASP 4 61 3.23100 12.89100 -2.70900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 906 HA ASP 4 61 2.70300 12.70600 -1.78100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 907 CB ASP 4 61 4.48700 13.73800 -2.38800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 908 HB1 ASP 4 61 4.19800 14.73200 -1.98700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 909 HB2 ASP 4 61 5.11500 13.88100 -3.29100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 910 CG ASP 4 61 5.32600 13.05500 -1.32500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 911 OD1 ASP 4 61 4.77700 12.74200 -0.23800 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 912 OD2 ASP 4 61 6.53100 12.83900 -1.57300 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 913 C ASP 4 61 2.24100 13.67600 -3.57100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 914 O ASP 4 61 1.21000 14.11100 -3.06500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 915 N GLU 4 62 2.47100 13.84000 -4.89500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 916 HN GLU 4 62 3.29500 13.47700 -5.32100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 917 CA GLU 4 62 1.57300 14.58900 -5.77200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 918 HA GLU 4 62 1.52100 15.58800 -5.36500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 919 CB GLU 4 62 2.13000 14.73700 -7.20900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 920 HB1 GLU 4 62 3.18700 15.08400 -7.16300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 921 HB2 GLU 4 62 1.55400 15.54700 -7.71700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 922 CG GLU 4 62 2.06000 13.48700 -8.12200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 923 HG1 GLU 4 62 1.02100 13.11200 -8.21300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 924 HG2 GLU 4 62 2.71600 12.67100 -7.76200 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 925 CD GLU 4 62 2.47900 13.82100 -9.55200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 926 OE1 GLU 4 62 2.06800 14.90400 -10.04100 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 927 OE2 GLU 4 62 3.18800 12.97900 -10.15200 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 928 C GLU 4 62 0.12700 14.08200 -5.80700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 929 O GLU 4 62 -0.82200 14.85500 -5.71900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 930 N LEU 4 63 -0.06000 12.74800 -5.85600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 931 HN LEU 4 63 0.75500 12.18900 -5.94500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 932 CA LEU 4 63 -1.33500 12.04900 -5.86300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 933 HA LEU 4 63 -1.90900 12.41900 -6.70100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 934 CB LEU 4 63 -1.02500 10.53900 -6.04000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 935 HB1 LEU 4 63 -0.44300 10.18200 -5.16300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 936 HB2 LEU 4 63 -0.36200 10.45000 -6.93300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 937 CG LEU 4 63 -2.20300 9.56700 -6.25700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 938 HG LEU 4 63 -2.75700 9.45600 -5.29500 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 939 CD1 LEU 4 63 -3.18800 10.04800 -7.33000 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 940 HD11 LEU 4 63 -2.65100 10.24900 -8.28200 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 941 HD12 LEU 4 63 -3.70300 10.97800 -7.00800 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 942 HD13 LEU 4 63 -3.95900 9.27100 -7.52100 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 943 CD2 LEU 4 63 -1.64400 8.19400 -6.66500 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 944 HD21 LEU 4 63 -0.93500 7.81200 -5.90200 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 945 HD22 LEU 4 63 -1.08800 8.28400 -7.62400 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 946 HD23 LEU 4 63 -2.46000 7.45600 -6.80200 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 947 C LEU 4 63 -2.14600 12.31100 -4.59800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 948 O LEU 4 63 -3.33900 12.61500 -4.63400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 949 N VAL 4 64 -1.48400 12.25800 -3.42700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 950 HN VAL 4 64 -0.51600 12.00200 -3.42200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 951 CA VAL 4 64 -2.08000 12.62200 -2.15200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 952 HA VAL 4 64 -3.04700 12.14200 -2.08700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 953 CB VAL 4 64 -1.22500 12.14800 -0.98100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 954 HB VAL 4 64 -0.22800 12.64800 -1.01200 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 955 CG1 VAL 4 64 -1.92400 12.46900 0.35000 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 956 HG11 VAL 4 64 -2.92000 11.98100 0.38600 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 957 HG12 VAL 4 64 -2.06600 13.56200 0.47900 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 958 HG13 VAL 4 64 -1.31100 12.10000 1.20000 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 959 CG2 VAL 4 64 -1.01900 10.62600 -1.07800 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 960 HG21 VAL 4 64 -0.39700 10.36600 -1.95900 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 961 HG22 VAL 4 64 -1.99600 10.10400 -1.15900 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 962 HG23 VAL 4 64 -0.49000 10.25400 -0.17400 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 963 C VAL 4 64 -2.33400 14.12700 -2.04400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 964 O VAL 4 64 -3.38500 14.56900 -1.58900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 965 N ILE 4 65 -1.37400 14.96700 -2.48300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 966 HN ILE 4 65 -0.51100 14.58700 -2.83200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 967 CA ILE 4 65 -1.48500 16.42200 -2.50300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 968 HA ILE 4 65 -1.71400 16.74200 -1.49600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 969 CB ILE 4 65 -0.16000 17.06600 -2.92300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 970 HB ILE 4 65 0.24000 16.50100 -3.79700 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 971 CG2 ILE 4 65 -0.33000 18.54500 -3.33500 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 972 HG21 ILE 4 65 -0.84100 19.09400 -2.51600 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 973 HG22 ILE 4 65 -0.92500 18.62000 -4.27000 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 974 HG23 ILE 4 65 0.66300 19.00500 -3.52000 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 975 CG1 ILE 4 65 0.85300 16.94500 -1.76200 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 976 HG11 ILE 4 65 0.84500 15.89900 -1.38300 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 977 HG12 ILE 4 65 0.53000 17.60200 -0.92700 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 978 CD ILE 4 65 2.29200 17.29000 -2.15900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 979 HD1 ILE 4 65 2.39200 18.35300 -2.45200 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 980 HD2 ILE 4 65 2.62800 16.66100 -3.01100 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 981 HD3 ILE 4 65 2.98600 17.11100 -1.30800 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 982 C ILE 4 65 -2.64500 16.91600 -3.35400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 983 O ILE 4 65 -3.35300 17.83900 -2.94900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 984 N ALA 4 66 -2.89000 16.30700 -4.53000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 985 HN ALA 4 66 -2.24700 15.62200 -4.89300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 986 CA ALA 4 66 -4.08100 16.52200 -5.32900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 987 HA ALA 4 66 -4.13800 17.57700 -5.56900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 988 CB ALA 4 66 -3.99700 15.72900 -6.64600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 989 HB1 ALA 4 66 -3.95400 14.63600 -6.45700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 990 HB2 ALA 4 66 -3.08400 16.01900 -7.20900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 991 HB3 ALA 4 66 -4.88000 15.94700 -7.28900 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 992 C ALA 4 66 -5.35800 16.20000 -4.55600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 993 O ALA 4 66 -6.15500 17.09600 -4.31500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 994 N LEU 4 67 -5.53500 14.94900 -4.06000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 995 HN LEU 4 67 -4.85900 14.24300 -4.26400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 996 CA LEU 4 67 -6.66900 14.54700 -3.21900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 997 HA LEU 4 67 -7.54400 14.53900 -3.85100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 998 CB LEU 4 67 -6.42800 13.15200 -2.56600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 999 HB1 LEU 4 67 -7.03000 13.06600 -1.63300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1000 HB2 LEU 4 67 -5.35900 13.08300 -2.27200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1001 CG LEU 4 67 -6.79300 11.91300 -3.40900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1002 HG LEU 4 67 -6.09800 11.85100 -4.28100 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1003 CD1 LEU 4 67 -6.62400 10.65500 -2.54300 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1004 HD11 LEU 4 67 -7.29000 10.71600 -1.65600 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1005 HD12 LEU 4 67 -5.57600 10.55800 -2.19100 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1006 HD13 LEU 4 67 -6.89800 9.74700 -3.12000 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1007 CD2 LEU 4 67 -8.23700 11.95800 -3.92900 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1008 HD21 LEU 4 67 -8.37500 12.79200 -4.64600 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1009 HD22 LEU 4 67 -8.94800 12.09800 -3.08800 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1010 HD23 LEU 4 67 -8.48900 11.01500 -4.45900 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1011 C LEU 4 67 -7.01700 15.50600 -2.07600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1012 O LEU 4 67 -8.18100 15.82700 -1.82700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1013 N VAL 4 68 -6.00000 15.99100 -1.34300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1014 HN VAL 4 68 -5.06900 15.67300 -1.53300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1015 CA VAL 4 68 -6.17200 16.98100 -0.29200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1016 HA VAL 4 68 -6.97400 16.64400 0.35000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1017 CB VAL 4 68 -4.91200 17.11000 0.55500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1018 HB VAL 4 68 -4.04000 17.33500 -0.10200 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1019 CG1 VAL 4 68 -5.05100 18.22200 1.61400 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1020 HG11 VAL 4 68 -5.97400 18.07400 2.21400 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1021 HG12 VAL 4 68 -5.09700 19.22600 1.14200 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1022 HG13 VAL 4 68 -4.18000 18.20700 2.30200 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1023 CG2 VAL 4 68 -4.67300 15.76800 1.26900 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1024 HG21 VAL 4 68 -4.51800 14.94200 0.54700 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1025 HG22 VAL 4 68 -5.53500 15.51600 1.92100 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1026 HG23 VAL 4 68 -3.76800 15.84400 1.90400 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1027 C VAL 4 68 -6.61500 18.33900 -0.82400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1028 O VAL 4 68 -7.53800 18.94200 -0.28600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1029 N LYS 4 69 -5.99700 18.85200 -1.90800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1030 HN LYS 4 69 -5.29300 18.32300 -2.38300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1031 CA LYS 4 69 -6.38300 20.11100 -2.53500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1032 HA LYS 4 69 -6.36500 20.87400 -1.76900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1033 CB LYS 4 69 -5.37100 20.51600 -3.63900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1034 HB1 LYS 4 69 -5.82100 21.29400 -4.29600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1035 HB2 LYS 4 69 -5.16800 19.62200 -4.27000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1036 CG LYS 4 69 -4.06600 21.07000 -3.03700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1037 HG1 LYS 4 69 -3.71900 20.35900 -2.25000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1038 HG2 LYS 4 69 -4.29700 22.03800 -2.53600 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1039 CD LYS 4 69 -2.93600 21.25900 -4.06400 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1040 HD1 LYS 4 69 -3.30100 21.92500 -4.87800 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1041 HD2 LYS 4 69 -2.73600 20.25600 -4.50800 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1042 CE LYS 4 69 -1.66500 21.83700 -3.42200 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1043 HE1 LYS 4 69 -1.39900 21.24800 -2.51700 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1044 HE2 LYS 4 69 -1.82700 22.89500 -3.12200 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1045 NZ LYS 4 69 -0.51300 21.78300 -4.35500 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1046 HZ1 LYS 4 69 -0.70700 22.36400 -5.19400 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1047 HZ2 LYS 4 69 -0.35700 20.79700 -4.65000 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1048 HZ3 LYS 4 69 0.34700 22.13600 -3.88100 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1049 C LYS 4 69 -7.81600 20.12600 -3.05600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1050 O LYS 4 69 -8.54600 21.07700 -2.77300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1051 N GLU 4 70 -8.27100 19.05400 -3.74300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1052 HN GLU 4 70 -7.64100 18.33800 -4.05500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1053 CA GLU 4 70 -9.66700 18.85900 -4.12200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1054 HA GLU 4 70 -9.94400 19.64600 -4.81300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1055 CB GLU 4 70 -9.91300 17.47000 -4.78200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1056 HB1 GLU 4 70 -10.97600 17.42600 -5.11500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1057 HB2 GLU 4 70 -9.74900 16.66700 -4.03000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1058 CG GLU 4 70 -9.03700 17.12400 -6.01100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1059 HG1 GLU 4 70 -9.32800 16.12800 -6.40300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1060 HG2 GLU 4 70 -7.96900 17.09000 -5.74400 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1061 CD GLU 4 70 -9.17900 18.10400 -7.16800 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1062 OE1 GLU 4 70 -10.24800 18.07200 -7.82700 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1063 OE2 GLU 4 70 -8.19800 18.85300 -7.41700 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1064 C GLU 4 70 -10.60500 18.92600 -2.91600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1065 O GLU 4 70 -11.61000 19.63100 -2.88300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1066 N ARG 4 71 -10.27800 18.17800 -1.84000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1067 HN ARG 4 71 -9.45700 17.60900 -1.88400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1068 CA ARG 4 71 -11.09100 18.13600 -0.64000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1069 HA ARG 4 71 -12.09100 17.91100 -0.97100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1070 CB ARG 4 71 -10.60600 17.02300 0.32700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1071 HB1 ARG 4 71 -9.58800 17.29500 0.68800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1072 HB2 ARG 4 71 -10.50000 16.08100 -0.25500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1073 CG ARG 4 71 -11.53300 16.78100 1.54300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1074 HG1 ARG 4 71 -11.58700 17.72100 2.13800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1075 HG2 ARG 4 71 -11.07500 16.01100 2.20000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1076 CD ARG 4 71 -12.95000 16.32400 1.18000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1077 HD1 ARG 4 71 -12.92100 15.27900 0.79300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1078 HD2 ARG 4 71 -13.40500 16.97000 0.39600 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1079 NE ARG 4 71 -13.79400 16.37400 2.42300 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1080 HE ARG 4 71 -13.94900 15.56400 2.97300 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1081 CZ ARG 4 71 -14.49600 17.45500 2.78300 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1082 NH1 ARG 4 71 -14.37800 18.63500 2.20200 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1083 HH11 ARG 4 71 -13.56300 18.90300 1.68300 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1084 HH12 ARG 4 71 -14.94000 19.35900 2.64700 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1085 NH2 ARG 4 71 -15.38000 17.40200 3.77000 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1086 HH21 ARG 4 71 -15.56700 16.59100 4.29300 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1087 HH22 ARG 4 71 -15.79000 18.31800 3.97200 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1088 C ARG 4 71 -11.19600 19.45100 0.12400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1089 O ARG 4 71 -12.24200 19.73400 0.71000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1090 N ILE 4 72 -10.12600 20.26400 0.14600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1091 HN ILE 4 72 -9.28900 19.97300 -0.32400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1092 CA ILE 4 72 -10.07000 21.55900 0.81500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1093 HA ILE 4 72 -10.52900 21.45300 1.78800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1094 CB ILE 4 72 -8.60400 21.96800 1.03900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1095 HB ILE 4 72 -8.04300 21.77400 0.09500 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1096 CG2 ILE 4 72 -8.44300 23.46700 1.38900 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1097 HG21 ILE 4 72 -9.00700 23.70800 2.31400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1098 HG22 ILE 4 72 -8.81800 24.11200 0.56700 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1099 HG23 ILE 4 72 -7.37500 23.72500 1.53900 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1100 CG1 ILE 4 72 -8.01700 21.07000 2.16100 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1101 HG11 ILE 4 72 -8.09200 20.00700 1.84300 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1102 HG12 ILE 4 72 -8.64600 21.18300 3.07200 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1103 CD ILE 4 72 -6.55700 21.37000 2.52200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1104 HD1 ILE 4 72 -6.47000 22.35900 3.02000 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1105 HD2 ILE 4 72 -5.92700 21.37300 1.60800 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1106 HD3 ILE 4 72 -6.16800 20.59900 3.22100 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1107 C ILE 4 72 -10.90400 22.63100 0.11000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1108 O ILE 4 72 -11.37800 23.57300 0.74400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1109 N ALA 4 73 -11.14900 22.50400 -1.21000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1110 HN ALA 4 73 -10.74300 21.75800 -1.73800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1111 CA ALA 4 73 -11.99700 23.41700 -1.96100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1112 HA ALA 4 73 -11.65200 24.42600 -1.77500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1113 CB ALA 4 73 -11.87000 23.10000 -3.46300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1114 HB1 ALA 4 73 -12.24200 22.07300 -3.67900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1115 HB2 ALA 4 73 -10.80700 23.15400 -3.78000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1116 HB3 ALA 4 73 -12.45800 23.82100 -4.06900 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1117 C ALA 4 73 -13.47900 23.38500 -1.57500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1118 O ALA 4 73 -14.19200 24.38100 -1.69700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1119 N GLN 4 74 -13.97300 22.22900 -1.09000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1120 HN GLN 4 74 -13.35900 21.44900 -1.03700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1121 CA GLN 4 74 -15.33700 22.04200 -0.61900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1122 HA GLN 4 74 -16.00400 22.24000 -1.44600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1123 CB GLN 4 74 -15.53800 20.58500 -0.12600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1124 HB1 GLN 4 74 -16.26100 20.56900 0.72200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1125 HB2 GLN 4 74 -14.56600 20.24100 0.27800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1126 CG GLN 4 74 -16.08700 19.55900 -1.14600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1127 HG1 GLN 4 74 -17.02900 19.94800 -1.58600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1128 HG2 GLN 4 74 -16.32300 18.61700 -0.60900 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1129 CD GLN 4 74 -15.13100 19.27200 -2.30300 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1130 OE1 GLN 4 74 -15.04500 20.01100 -3.26300 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1131 NE2 GLN 4 74 -14.42200 18.11500 -2.22600 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1132 HE21 GLN 4 74 -13.74800 17.99600 -2.95800 HE21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1133 HE22 GLN 4 74 -14.59400 17.47500 -1.49800 HE22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1134 C GLN 4 74 -15.72800 22.98500 0.52700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1135 O GLN 4 74 -15.02500 23.09700 1.53300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1136 N GLU 4 75 -16.89300 23.66900 0.39700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1137 HN GLU 4 75 -17.43600 23.54000 -0.42400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1138 CA GLU 4 75 -17.32300 24.76500 1.26400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1139 HA GLU 4 75 -16.58800 25.54300 1.10800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1140 CB GLU 4 75 -18.70500 25.35900 0.85900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1141 HB1 GLU 4 75 -19.53000 24.82300 1.37700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1142 HB2 GLU 4 75 -18.85800 25.20300 -0.23100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1143 CG GLU 4 75 -18.77500 26.89800 1.12100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1144 HG1 GLU 4 75 -18.71900 27.43400 0.15300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1145 HG2 GLU 4 75 -17.89300 27.19100 1.72600 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1146 CD GLU 4 75 -19.99100 27.45500 1.86500 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1147 OE1 GLU 4 75 -21.05800 26.80800 1.92200 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1148 OE2 GLU 4 75 -19.83900 28.59400 2.40100 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1149 C GLU 4 75 -17.31600 24.48700 2.76600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1150 O GLU 4 75 -17.00500 25.36600 3.57000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1151 N ASP 4 76 -17.59400 23.23300 3.18900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1152 HN ASP 4 76 -17.80900 22.52000 2.52300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1153 CA ASP 4 76 -17.51900 22.77500 4.56800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1154 HA ASP 4 76 -18.29400 23.30100 5.10800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1155 CB ASP 4 76 -17.84900 21.25300 4.63700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1156 HB1 ASP 4 76 -18.91900 21.11700 4.37000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1157 HB2 ASP 4 76 -17.69600 20.86400 5.66300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1158 CG ASP 4 76 -17.04900 20.40200 3.67100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1159 OD1 ASP 4 76 -15.89300 20.01800 3.98500 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1160 OD2 ASP 4 76 -17.58400 20.04900 2.59700 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1161 C ASP 4 76 -16.21100 23.12600 5.29900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1162 O ASP 4 76 -16.20500 23.52600 6.46600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1163 N CYS 4 77 -15.06900 23.05700 4.59100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1164 HN CYS 4 77 -15.12600 22.78500 3.62800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1165 CA CYS 4 77 -13.74100 23.31300 5.12200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1166 HA CYS 4 77 -13.64200 22.77300 6.05400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1167 CB CYS 4 77 -12.65900 22.83300 4.12600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1168 HB1 CYS 4 77 -11.65000 23.01300 4.55400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1169 HB2 CYS 4 77 -12.73900 23.42500 3.18500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1170 SG CYS 4 77 -12.83600 21.07200 3.74200 SG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1171 HG1 CYS 4 77 -14.10300 21.16400 3.34200 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1172 C CYS 4 77 -13.43800 24.77400 5.41700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1173 O CYS 4 77 -12.40800 25.10100 6.01400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1174 N ARG 4 78 -14.31800 25.72000 5.02400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1175 HN ARG 4 78 -15.15400 25.43700 4.54100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1176 CA ARG 4 78 -14.05900 27.14700 5.13900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1177 HA ARG 4 78 -13.14600 27.33400 4.58900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1178 CB ARG 4 78 -15.17700 27.99200 4.47400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1179 HB1 ARG 4 78 -15.36800 27.57800 3.45600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1180 HB2 ARG 4 78 -14.79300 29.02900 4.34100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1181 CG ARG 4 78 -16.51800 28.07000 5.23700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1182 HG1 ARG 4 78 -16.32500 28.43000 6.26800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1183 HG2 ARG 4 78 -16.97200 27.05600 5.29500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1184 CD ARG 4 78 -17.50600 29.02200 4.56500 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1185 HD1 ARG 4 78 -17.82900 28.60400 3.58600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1186 HD2 ARG 4 78 -17.02500 30.01500 4.40100 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1187 NE ARG 4 78 -18.68100 29.18700 5.49000 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1188 HE ARG 4 78 -18.91700 28.44100 6.09300 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1189 CZ ARG 4 78 -19.65900 30.05600 5.21100 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1190 NH1 ARG 4 78 -19.73600 30.63400 4.02400 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1191 HH11 ARG 4 78 -19.57000 29.92100 3.29700 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1192 HH12 ARG 4 78 -20.53200 31.16800 3.80600 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1193 NH2 ARG 4 78 -20.61000 30.29500 6.10800 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1194 HH21 ARG 4 78 -20.60700 29.77600 6.94800 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1195 HH22 ARG 4 78 -21.37000 30.86800 5.83800 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1196 C ARG 4 78 -13.80600 27.64200 6.56300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1197 O ARG 4 78 -13.05500 28.58500 6.79400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1198 N ASN 4 79 -14.40900 26.98100 7.57300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1199 HN ASN 4 79 -14.95300 26.17300 7.34300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1200 CA ASN 4 79 -14.23900 27.33100 8.97400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1201 HA ASN 4 79 -13.81400 28.32600 9.05000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1202 CB ASN 4 79 -15.60400 27.27900 9.70000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1203 HB1 ASN 4 79 -15.48500 27.12000 10.79300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1204 HB2 ASN 4 79 -16.24800 26.47900 9.28700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1205 CG ASN 4 79 -16.22600 28.65600 9.52900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1206 OD1 ASN 4 79 -15.75900 29.62300 10.10900 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1207 ND2 ASN 4 79 -17.27700 28.77400 8.68700 ND2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1208 HD21 ASN 4 79 -17.57200 29.71300 8.52000 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1209 HD22 ASN 4 79 -17.60500 27.97800 8.20100 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1210 C ASN 4 79 -13.20800 26.45400 9.66100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1211 O ASN 4 79 -13.05000 26.45700 10.88500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1212 N GLY 4 80 -12.41000 25.71300 8.88300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1213 HN GLY 4 80 -12.56500 25.67400 7.88900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1214 CA GLY 4 80 -11.38100 24.84200 9.40200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1215 HA1 GLY 4 80 -11.33200 24.89300 10.47500 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1216 HA2 GLY 4 80 -10.45800 25.09400 8.90500 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1217 C GLY 4 80 -11.67100 23.42900 9.06500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1218 O GLY 4 80 -12.65900 23.10300 8.42400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1219 N PHE 4 81 -10.76600 22.55400 9.48000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1220 HN PHE 4 81 -10.02300 22.79000 10.10100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1221 CA PHE 4 81 -10.74900 21.19900 9.02000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1222 HA PHE 4 81 -11.73300 20.76200 9.14000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1223 CB PHE 4 81 -10.28000 21.06700 7.53700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1224 HB1 PHE 4 81 -11.08000 21.44900 6.86600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1225 HB2 PHE 4 81 -10.09600 20.00400 7.27900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1226 CG PHE 4 81 -9.02400 21.86200 7.27500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1227 CD1 PHE 4 81 -9.09800 23.16600 6.75600 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1228 HD1 PHE 4 81 -10.06200 23.57200 6.48300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1229 CE1 PHE 4 81 -7.94300 23.94900 6.63300 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1230 HE1 PHE 4 81 -8.01400 24.95200 6.24300 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1231 CZ PHE 4 81 -6.70600 23.43200 7.04000 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1232 HZ PHE 4 81 -5.81900 24.04300 7.00000 HZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1233 CD2 PHE 4 81 -7.77000 21.33900 7.62300 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1234 HD2 PHE 4 81 -7.70600 20.33600 8.02000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1235 CE2 PHE 4 81 -6.61500 22.12100 7.51800 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1236 HE2 PHE 4 81 -5.65800 21.71200 7.81100 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1237 C PHE 4 81 -9.81400 20.46200 9.94000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1238 O PHE 4 81 -9.01400 21.05300 10.66700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1239 N LEU 4 82 -9.89400 19.14000 9.91400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1240 HN LEU 4 82 -10.61900 18.69100 9.38000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1241 CA LEU 4 82 -9.03800 18.27500 10.67000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1242 HA LEU 4 82 -8.32100 18.83100 11.25900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1243 CB LEU 4 82 -9.97700 17.46800 11.57300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1244 HB1 LEU 4 82 -10.75000 16.98700 10.93800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1245 HB2 LEU 4 82 -10.52200 18.18400 12.22800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1246 CG LEU 4 82 -9.34600 16.40100 12.46000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1247 HG LEU 4 82 -8.79000 15.66200 11.83400 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1248 CD1 LEU 4 82 -8.38800 16.98700 13.50000 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1249 HD11 LEU 4 82 -8.88500 17.80200 14.06700 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1250 HD12 LEU 4 82 -7.47300 17.38600 13.01300 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1251 HD13 LEU 4 82 -8.08300 16.19800 14.21800 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1252 CD2 LEU 4 82 -10.49800 15.68300 13.15600 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1253 HD21 LEU 4 82 -11.14200 15.15700 12.42000 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1254 HD22 LEU 4 82 -11.13000 16.40100 13.72000 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1255 HD23 LEU 4 82 -10.08500 14.94700 13.86500 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1256 C LEU 4 82 -8.27900 17.40400 9.69000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1257 O LEU 4 82 -8.87200 16.63900 8.93500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1258 N LEU 4 83 -6.94400 17.52400 9.63700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1259 HN LEU 4 83 -6.45500 18.12400 10.28100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1260 CA LEU 4 83 -6.11100 16.76300 8.72800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1261 HA LEU 4 83 -6.70100 16.41700 7.89200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1262 CB LEU 4 83 -4.93300 17.62200 8.19200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1263 HB1 LEU 4 83 -4.07900 16.96900 7.91200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1264 HB2 LEU 4 83 -4.58300 18.28200 9.01500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1265 CG LEU 4 83 -5.26600 18.48600 6.95600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1266 HG LEU 4 83 -6.16500 19.09900 7.19000 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1267 CD1 LEU 4 83 -4.10400 19.43600 6.63200 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1268 HD11 LEU 4 83 -3.18900 18.85200 6.39500 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1269 HD12 LEU 4 83 -3.88000 20.09400 7.49700 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1270 HD13 LEU 4 83 -4.35400 20.07000 5.75500 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1271 CD2 LEU 4 83 -5.57800 17.62900 5.72000 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1272 HD21 LEU 4 83 -6.47800 17.00400 5.88400 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1273 HD22 LEU 4 83 -4.72400 16.95700 5.49700 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1274 HD23 LEU 4 83 -5.76000 18.27400 4.83500 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1275 C LEU 4 83 -5.58800 15.51700 9.42400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1276 O LEU 4 83 -4.77300 15.58000 10.34600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1277 N ASP 4 84 -6.06700 14.33600 8.99200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1278 HN ASP 4 84 -6.70900 14.30400 8.22400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1279 CA ASP 4 84 -5.68100 13.06100 9.55900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1280 HA ASP 4 84 -5.04400 13.22200 10.42000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1281 CB ASP 4 84 -6.92700 12.27200 10.04000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1282 HB1 ASP 4 84 -7.56900 12.01500 9.17600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1283 HB2 ASP 4 84 -7.51700 12.91400 10.72700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1284 CG ASP 4 84 -6.58100 10.99100 10.79400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1285 OD1 ASP 4 84 -5.38100 10.74700 11.11200 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1286 OD2 ASP 4 84 -7.53100 10.21600 11.06400 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1287 C ASP 4 84 -4.85900 12.29900 8.52400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1288 O ASP 4 84 -5.31900 11.87700 7.46100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1289 N GLY 4 85 -3.55400 12.12600 8.79700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1290 HN GLY 4 85 -3.19800 12.52300 9.64100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1291 CA GLY 4 85 -2.70000 11.30900 7.94900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1292 HA1 GLY 4 85 -3.29400 10.51900 7.51100 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1293 HA2 GLY 4 85 -1.90300 10.94200 8.57200 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1294 C GLY 4 85 -2.05400 12.04100 6.81000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1295 O GLY 4 85 -1.36100 11.41000 6.01000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1296 N PHE 4 86 -2.25700 13.36400 6.73800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1297 HN PHE 4 86 -2.86500 13.80300 7.40000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1298 CA PHE 4 86 -1.56600 14.29200 5.87400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1299 HA PHE 4 86 -0.69400 13.80700 5.46500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1300 CB PHE 4 86 -2.49500 14.77900 4.73200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1301 HB1 PHE 4 86 -3.38000 15.30700 5.14700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1302 HB2 PHE 4 86 -2.85700 13.88700 4.19100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1303 CG PHE 4 86 -1.82600 15.68000 3.72200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1304 CD1 PHE 4 86 -1.84800 17.07700 3.87500 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1305 HD1 PHE 4 86 -2.30700 17.51200 4.74900 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1306 CE1 PHE 4 86 -1.26800 17.90900 2.91100 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1307 HE1 PHE 4 86 -1.27300 18.97900 3.04500 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1308 CZ PHE 4 86 -0.68200 17.35700 1.76700 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1309 HZ PHE 4 86 -0.22200 18.01000 1.04000 HZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1310 CD2 PHE 4 86 -1.21100 15.13900 2.58400 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1311 HD2 PHE 4 86 -1.16100 14.06800 2.47000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1312 CE2 PHE 4 86 -0.66600 15.96800 1.59500 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1313 HE2 PHE 4 86 -0.21300 15.53200 0.71800 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1314 C PHE 4 86 -1.16600 15.47700 6.74700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1315 O PHE 4 86 -1.95300 15.85400 7.61600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1316 N PRO 4 87 -0.01400 16.09800 6.57000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1317 CD PRO 4 87 0.23800 17.39200 7.18000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1318 HD1 PRO 4 87 -0.02300 17.38700 8.25800 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1319 HD2 PRO 4 87 -0.37900 18.14700 6.64800 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1320 CA PRO 4 87 1.09200 15.63900 5.74700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1321 HA PRO 4 87 0.73900 15.37500 4.76100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1322 CB PRO 4 87 2.03300 16.84100 5.69400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1323 HB1 PRO 4 87 1.75100 17.46500 4.81400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1324 HB2 PRO 4 87 3.10800 16.57400 5.61000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1325 CG PRO 4 87 1.72200 17.64300 6.95400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1326 HG1 PRO 4 87 2.31300 17.26300 7.81400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1327 HG2 PRO 4 87 1.93400 18.71900 6.79600 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1328 C PRO 4 87 1.75300 14.41700 6.34300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1329 O PRO 4 87 1.72500 14.18900 7.55000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1330 N ARG 4 88 2.29600 13.56000 5.47800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1331 HN ARG 4 88 2.16800 13.71000 4.49000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1332 CA ARG 4 88 2.89800 12.31100 5.86800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1333 HA ARG 4 88 2.75400 12.14700 6.92600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1334 CB ARG 4 88 2.24100 11.19700 5.02500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1335 HB1 ARG 4 88 2.70400 11.17000 4.01200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1336 HB2 ARG 4 88 1.17100 11.47200 4.87300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1337 CG ARG 4 88 2.28600 9.80500 5.66700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1338 HG1 ARG 4 88 3.34200 9.50900 5.86400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1339 HG2 ARG 4 88 1.87300 9.09800 4.91200 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1340 CD ARG 4 88 1.48100 9.73800 6.96400 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1341 HD1 ARG 4 88 0.54300 10.32600 6.87300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1342 HD2 ARG 4 88 2.05900 10.15300 7.82000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1343 NE ARG 4 88 1.20700 8.28300 7.19500 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1344 HE ARG 4 88 2.01800 7.71300 7.29900 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1345 CZ ARG 4 88 0.06500 7.68700 6.83300 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1346 NH1 ARG 4 88 -1.01900 8.37700 6.49000 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1347 HH11 ARG 4 88 -0.93800 9.37200 6.37500 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1348 HH12 ARG 4 88 -1.83500 7.93800 6.14500 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1349 NH2 ARG 4 88 0.02500 6.35700 6.79700 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1350 HH21 ARG 4 88 0.90400 5.89500 6.83000 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1351 HH22 ARG 4 88 -0.73500 5.94000 6.31900 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1352 C ARG 4 88 4.39000 12.31700 5.62700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1353 O ARG 4 88 5.11600 11.44500 6.10200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1354 N THR 4 89 4.86100 13.30600 4.86000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1355 HN THR 4 89 4.25800 14.02200 4.52100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1356 CA THR 4 89 6.24100 13.47600 4.46000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1357 HA THR 4 89 6.89000 12.95000 5.14400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1358 CB THR 4 89 6.50300 13.02200 3.01400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1359 HB THR 4 89 7.58400 13.14000 2.77100 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1360 OG1 THR 4 89 5.71700 13.76100 2.09000 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1361 HG1 THR 4 89 5.66600 13.25800 1.23900 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1362 CG2 THR 4 89 6.13300 11.54700 2.83400 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1363 HG21 THR 4 89 5.04000 11.39700 2.94900 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1364 HG22 THR 4 89 6.66200 10.91900 3.57900 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1365 HG23 THR 4 89 6.41600 11.20700 1.81300 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1366 C THR 4 89 6.55300 14.95700 4.57100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1367 O THR 4 89 5.64800 15.78500 4.65900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1368 N ILE 4 90 7.85000 15.32800 4.54400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1369 HN ILE 4 90 8.56400 14.64200 4.58900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1370 CA ILE 4 90 8.32600 16.70500 4.40400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1371 HA ILE 4 90 7.91900 17.27400 5.23000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1372 CB ILE 4 90 9.85800 16.76100 4.54300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1373 HB ILE 4 90 10.29700 16.08200 3.78000 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1374 CG2 ILE 4 90 10.39800 18.18000 4.25800 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1375 HG21 ILE 4 90 9.91300 18.93800 4.90800 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1376 HG22 ILE 4 90 10.21100 18.49300 3.20700 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1377 HG23 ILE 4 90 11.49400 18.22300 4.42700 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1378 CG1 ILE 4 90 10.35400 16.21600 5.91600 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1379 HG11 ILE 4 90 11.40300 15.86700 5.78100 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1380 HG12 ILE 4 90 9.75800 15.32900 6.21800 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1381 CD ILE 4 90 10.34800 17.23700 7.06100 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1382 HD1 ILE 4 90 9.34300 17.69400 7.18100 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1383 HD2 ILE 4 90 11.07900 18.05100 6.86300 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1384 HD3 ILE 4 90 10.63400 16.75700 8.02000 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1385 C ILE 4 90 7.76300 17.40300 3.13900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1386 O ILE 4 90 7.15600 18.45800 3.31300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1387 N PRO 4 91 7.80400 16.87900 1.89200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1388 CD PRO 4 91 8.67200 15.77000 1.48600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1389 HD1 PRO 4 91 8.20400 14.82300 1.81500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1390 HD2 PRO 4 91 9.69500 15.87100 1.90000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1391 CA PRO 4 91 7.20800 17.53900 0.72400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1392 HA PRO 4 91 7.71100 18.48800 0.58800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1393 CB PRO 4 91 7.43500 16.52100 -0.41100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1394 HB1 PRO 4 91 7.48300 17.00800 -1.40500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1395 HB2 PRO 4 91 6.62500 15.75400 -0.42000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1396 CG PRO 4 91 8.73200 15.80900 -0.03900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1397 HG1 PRO 4 91 8.78300 14.78900 -0.48000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1398 HG2 PRO 4 91 9.60600 16.41100 -0.36800 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1399 C PRO 4 91 5.71600 17.82300 0.81100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1400 O PRO 4 91 5.22500 18.75900 0.18500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1401 N GLN 4 92 4.94800 17.01400 1.56000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1402 HN GLN 4 92 5.35700 16.21000 1.98800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1403 CA GLN 4 92 3.53400 17.25600 1.77100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1404 HA GLN 4 92 3.08100 17.54400 0.83400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1405 CB GLN 4 92 2.84800 15.97800 2.30200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1406 HB1 GLN 4 92 1.82000 16.22500 2.64700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1407 HB2 GLN 4 92 3.42900 15.61300 3.17800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1408 CG GLN 4 92 2.75800 14.86700 1.23600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1409 HG1 GLN 4 92 3.77000 14.66400 0.83000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1410 HG2 GLN 4 92 2.11800 15.19300 0.39300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1411 CD GLN 4 92 2.18100 13.57600 1.81000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1412 OE1 GLN 4 92 1.48300 13.55500 2.82700 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1413 NE2 GLN 4 92 2.47200 12.44200 1.14200 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1414 HE21 GLN 4 92 3.26500 12.46900 0.50500 HE21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1415 HE22 GLN 4 92 2.09800 11.58200 1.46000 HE22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1416 C GLN 4 92 3.27500 18.40200 2.73500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1417 O GLN 4 92 2.27700 19.11200 2.62100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1418 N ALA 4 93 4.18200 18.60300 3.70800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1419 HN ALA 4 93 5.00000 18.03000 3.75500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1420 CA ALA 4 93 4.14500 19.70600 4.64200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1421 HA ALA 4 93 3.13700 19.81100 5.01900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1422 CB ALA 4 93 5.10800 19.41900 5.80800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1423 HB1 ALA 4 93 6.15300 19.31500 5.44700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1424 HB2 ALA 4 93 4.81100 18.48000 6.31700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1425 HB3 ALA 4 93 5.08100 20.24300 6.54900 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1426 C ALA 4 93 4.49800 21.01300 3.95300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1427 O ALA 4 93 3.77400 22.00300 4.07400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1428 N ASP 4 94 5.57900 21.01000 3.15100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1429 HN ASP 4 94 6.20000 20.22200 3.14000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1430 CA ASP 4 94 5.99700 22.10700 2.29700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1431 HA ASP 4 94 6.17800 22.96700 2.92200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1432 CB ASP 4 94 7.32900 21.73500 1.60000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1433 HB1 ASP 4 94 7.62400 22.52100 0.87400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1434 HB2 ASP 4 94 7.23100 20.77100 1.06500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1435 CG ASP 4 94 8.45300 21.60300 2.61900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1436 OD1 ASP 4 94 8.36200 22.23000 3.71100 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1437 OD2 ASP 4 94 9.42500 20.86000 2.33400 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1438 C ASP 4 94 4.88800 22.53700 1.32700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1439 O ASP 4 94 4.50500 23.70300 1.26700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1440 N ALA 4 95 4.23000 21.57800 0.64400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1441 HN ALA 4 95 4.59600 20.64600 0.65000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1442 CA ALA 4 95 3.08200 21.84000 -0.20800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1443 HA ALA 4 95 3.42500 22.50100 -0.99500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1444 CB ALA 4 95 2.61000 20.51300 -0.82500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1445 HB1 ALA 4 95 2.25600 19.82400 -0.02900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1446 HB2 ALA 4 95 3.46900 20.03500 -1.34500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1447 HB3 ALA 4 95 1.79700 20.68300 -1.55800 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1448 C ALA 4 95 1.86400 22.51100 0.44600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1449 O ALA 4 95 1.03100 23.11300 -0.24000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1450 N MET 4 96 1.71000 22.42200 1.78500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1451 HN MET 4 96 2.36900 21.88500 2.31600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1452 CA MET 4 96 0.74700 23.21700 2.53500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1453 HA MET 4 96 -0.19300 23.22700 2.00300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1454 CB MET 4 96 0.51800 22.69800 3.97500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1455 HB1 MET 4 96 -0.07900 23.45800 4.53000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1456 HB2 MET 4 96 1.49700 22.60600 4.49300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1457 CG MET 4 96 -0.22200 21.35800 4.06700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1458 HG1 MET 4 96 0.36100 20.60300 3.49200 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1459 HG2 MET 4 96 -1.21300 21.45800 3.57400 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1460 SD MET 4 96 -0.43700 20.76300 5.77400 SD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1461 CE MET 4 96 -1.37000 22.15700 6.47200 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1462 HE1 MET 4 96 -2.27200 22.37400 5.86500 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1463 HE2 MET 4 96 -0.74900 23.07800 6.51400 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1464 HE3 MET 4 96 -1.69800 21.93300 7.50800 HE3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1465 C MET 4 96 1.18900 24.66300 2.68100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1466 O MET 4 96 0.36100 25.57200 2.61100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1467 N LYS 4 97 2.50100 24.89900 2.89500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1468 HN LYS 4 97 3.15500 24.13700 2.85600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1469 CA LYS 4 97 3.09400 26.21000 3.08600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1470 HA LYS 4 97 2.60700 26.65800 3.93900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1471 CB LYS 4 97 4.61900 26.15000 3.36100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1472 HB1 LYS 4 97 4.99000 27.18300 3.53300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1473 HB2 LYS 4 97 5.15500 25.76000 2.46300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1474 CG LYS 4 97 5.01800 25.26800 4.55100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1475 HG1 LYS 4 97 5.25900 24.25100 4.16500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1476 HG2 LYS 4 97 4.17000 25.13400 5.25600 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1477 CD LYS 4 97 6.24400 25.81000 5.30500 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1478 HD1 LYS 4 97 6.98200 26.22200 4.58200 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1479 HD2 LYS 4 97 6.73700 24.94800 5.80700 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1480 CE LYS 4 97 5.84700 26.82700 6.37100 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1481 HE1 LYS 4 97 4.94000 26.46200 6.90700 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1482 HE2 LYS 4 97 5.62300 27.81600 5.91700 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1483 NZ LYS 4 97 6.90700 26.97900 7.37000 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1484 HZ1 LYS 4 97 7.72400 27.52500 7.06900 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1485 HZ2 LYS 4 97 7.23900 26.05000 7.72900 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1486 HZ3 LYS 4 97 6.49900 27.35300 8.27400 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1487 C LYS 4 97 2.85700 27.14100 1.91000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1488 O LYS 4 97 2.23400 28.19100 2.06300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1489 N GLU 4 98 3.30800 26.76200 0.69600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1490 HN GLU 4 98 3.86300 25.93000 0.57800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1491 CA GLU 4 98 3.06900 27.53800 -0.51100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1492 HA GLU 4 98 3.41700 28.54400 -0.32500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1493 CB GLU 4 98 3.86400 26.97500 -1.71100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1494 HB1 GLU 4 98 4.94500 27.15100 -1.50500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1495 HB2 GLU 4 98 3.62600 27.56000 -2.62700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1496 CG GLU 4 98 3.61700 25.47200 -2.00500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1497 HG1 GLU 4 98 3.12000 25.36100 -2.98900 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1498 HG2 GLU 4 98 2.99000 24.99300 -1.23000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1499 CD GLU 4 98 4.89400 24.64100 -2.07900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1500 OE1 GLU 4 98 5.87500 24.98100 -1.37900 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1501 OE2 GLU 4 98 4.84700 23.63600 -2.83800 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1502 C GLU 4 98 1.59900 27.66500 -0.89300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1503 O GLU 4 98 1.15400 28.70100 -1.37900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1504 N ALA 4 99 0.77300 26.63000 -0.64200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1505 HN ALA 4 99 1.14900 25.78400 -0.26800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1506 CA ALA 4 99 -0.64900 26.68800 -0.91500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1507 HA ALA 4 99 -0.78800 27.20700 -1.85500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1508 CB ALA 4 99 -1.19900 25.25600 -1.07100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1509 HB1 ALA 4 99 -1.11900 24.70400 -0.11000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1510 HB2 ALA 4 99 -0.59900 24.71400 -1.83200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1511 HB3 ALA 4 99 -2.26200 25.27800 -1.39200 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1512 C ALA 4 99 -1.46400 27.47000 0.12400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1513 O ALA 4 99 -2.69000 27.53800 0.03900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1514 N GLY 4 100 -0.81000 28.09800 1.12600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1515 HN GLY 4 100 0.18400 27.98400 1.19400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1516 CA GLY 4 100 -1.43000 29.08300 2.01500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1517 HA1 GLY 4 100 -2.18200 29.62400 1.45900 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1518 HA2 GLY 4 100 -0.63900 29.72600 2.37100 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1519 C GLY 4 100 -2.10900 28.50200 3.22700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1520 O GLY 4 100 -2.67400 29.20400 4.06600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1521 N ILE 4 101 -2.08500 27.17300 3.36400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1522 HN ILE 4 101 -1.55200 26.63400 2.70900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1523 CA ILE 4 101 -2.82800 26.45500 4.37800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1524 HA ILE 4 101 -3.74100 26.99500 4.58800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1525 CB ILE 4 101 -3.20600 25.05300 3.90600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1526 HB ILE 4 101 -2.26500 24.46300 3.79500 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1527 CG2 ILE 4 101 -4.11800 24.37900 4.95000 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1528 HG21 ILE 4 101 -5.06400 24.95100 5.05300 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1529 HG22 ILE 4 101 -3.62800 24.30900 5.94300 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1530 HG23 ILE 4 101 -4.37700 23.34900 4.62300 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1531 CG1 ILE 4 101 -3.91900 25.04600 2.53000 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1532 HG11 ILE 4 101 -3.60900 25.91100 1.90300 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1533 HG12 ILE 4 101 -5.01700 25.14100 2.68200 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1534 CD ILE 4 101 -3.61200 23.76500 1.74600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1535 HD1 ILE 4 101 -3.91800 22.86500 2.32000 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1536 HD2 ILE 4 101 -2.52000 23.70000 1.54500 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1537 HD3 ILE 4 101 -4.14800 23.76700 0.77200 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1538 C ILE 4 101 -2.00800 26.37800 5.66500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1539 O ILE 4 101 -1.07700 25.59000 5.80700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1540 N ASN 4 102 -2.31900 27.22300 6.66300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1541 HN ASN 4 102 -3.04500 27.88700 6.53000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1542 CA ASN 4 102 -1.64800 27.21600 7.95600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1543 HA ASN 4 102 -0.82200 26.51400 7.95700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1544 CB ASN 4 102 -1.14000 28.64200 8.31200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1545 HB1 ASN 4 102 -1.14300 28.81500 9.41100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1546 HB2 ASN 4 102 -1.78900 29.40800 7.84000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1547 CG ASN 4 102 0.29900 28.89200 7.84900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1548 OD1 ASN 4 102 1.03100 29.66600 8.45300 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1549 ND2 ASN 4 102 0.73800 28.23700 6.75000 ND2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1550 HD21 ASN 4 102 1.68300 28.40400 6.48700 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1551 HD22 ASN 4 102 0.14700 27.59900 6.26500 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1552 C ASN 4 102 -2.59600 26.68600 9.01900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1553 O ASN 4 102 -3.81400 26.82500 8.89600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1554 N VAL 4 103 -2.06100 26.03200 10.07000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1555 HN VAL 4 103 -1.07600 25.97800 10.20900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1556 CA VAL 4 103 -2.85600 25.37900 11.10000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1557 HA VAL 4 103 -3.90000 25.50000 10.86700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1558 CB VAL 4 103 -2.59700 23.88200 11.23600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1559 HB VAL 4 103 -3.17600 23.48700 12.10900 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1560 CG1 VAL 4 103 -3.11600 23.17800 9.97200 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1561 HG11 VAL 4 103 -2.47600 23.42800 9.10000 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1562 HG12 VAL 4 103 -4.15800 23.47700 9.75000 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1563 HG13 VAL 4 103 -3.09600 22.08200 10.12200 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1564 CG2 VAL 4 103 -1.10500 23.56700 11.47500 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1565 HG21 VAL 4 103 -0.56000 24.42200 11.92200 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1566 HG22 VAL 4 103 -0.59600 23.29100 10.53000 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1567 HG23 VAL 4 103 -1.01400 22.71400 12.18300 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1568 C VAL 4 103 -2.68700 25.99500 12.46900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1569 O VAL 4 103 -1.62500 26.48100 12.84600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1570 N ASP 4 104 -3.76200 25.93400 13.26800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1571 HN ASP 4 104 -4.60900 25.50000 12.97700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1572 CA ASP 4 104 -3.82100 26.47900 14.59900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1573 HA ASP 4 104 -3.23600 27.39100 14.64000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1574 CB ASP 4 104 -5.30500 26.78400 14.95800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1575 HB1 ASP 4 104 -5.34700 27.39100 15.88500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1576 HB2 ASP 4 104 -5.85700 25.83600 15.12000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1577 CG ASP 4 104 -6.01300 27.55400 13.85200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1578 OD1 ASP 4 104 -5.64800 28.71100 13.55900 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1579 OD2 ASP 4 104 -6.96200 26.97500 13.25000 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1580 C ASP 4 104 -3.19900 25.48600 15.58800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1581 O ASP 4 104 -2.48200 25.86600 16.50900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1582 N TYR 4 105 -3.44600 24.16900 15.39400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1583 HN TYR 4 105 -4.02800 23.87800 14.63600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1584 CA TYR 4 105 -2.88500 23.12000 16.23300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1585 HA TYR 4 105 -2.13300 23.54000 16.88400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1586 CB TYR 4 105 -3.96600 22.40900 17.08600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1587 HB1 TYR 4 105 -3.55100 21.51300 17.59800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1588 HB2 TYR 4 105 -4.79800 22.08300 16.43600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1589 CG TYR 4 105 -4.50400 23.31500 18.14800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1590 CD1 TYR 4 105 -3.89900 23.32300 19.41300 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1591 HD1 TYR 4 105 -3.04400 22.68800 19.59800 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1592 CE1 TYR 4 105 -4.40400 24.13600 20.43500 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1593 HE1 TYR 4 105 -3.95300 24.11800 21.41400 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1594 CZ TYR 4 105 -5.50600 24.96000 20.19200 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1595 OH TYR 4 105 -6.01300 25.73700 21.25100 OH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1596 HH TYR 4 105 -6.25000 25.11600 21.95900 HH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1597 CD2 TYR 4 105 -5.62000 24.13600 17.91300 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1598 HD2 TYR 4 105 -6.09500 24.12200 16.94300 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1599 CE2 TYR 4 105 -6.11300 24.96700 18.93000 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1600 HE2 TYR 4 105 -6.97600 25.59100 18.75100 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1601 C TYR 4 105 -2.19800 22.01000 15.44900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1602 O TYR 4 105 -2.62000 21.59300 14.37100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1603 N VAL 4 106 -1.13700 21.44500 16.04900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1604 HN VAL 4 106 -0.75000 21.87000 16.87300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1605 CA VAL 4 106 -0.54500 20.18300 15.64700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1606 HA VAL 4 106 -1.12700 19.73000 14.85700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1607 CB VAL 4 106 0.90100 20.32500 15.19200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1608 HB VAL 4 106 1.54100 20.60800 16.06100 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1609 CG1 VAL 4 106 1.39800 18.99300 14.59800 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1610 HG11 VAL 4 106 0.77300 18.69600 13.72900 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1611 HG12 VAL 4 106 1.37900 18.17700 15.35200 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1612 HG13 VAL 4 106 2.44500 19.10300 14.24700 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1613 CG2 VAL 4 106 0.98900 21.44500 14.14200 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1614 HG21 VAL 4 106 0.68500 22.41900 14.57800 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1615 HG22 VAL 4 106 0.33000 21.22600 13.27700 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1616 HG23 VAL 4 106 2.02500 21.55900 13.77400 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1617 C VAL 4 106 -0.60000 19.27400 16.85800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1618 O VAL 4 106 -0.08200 19.61500 17.92100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1619 N LEU 4 107 -1.27000 18.11100 16.74800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1620 HN LEU 4 107 -1.69500 17.83700 15.88100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1621 CA LEU 4 107 -1.45000 17.21500 17.87800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1622 HA LEU 4 107 -0.99000 17.63400 18.75900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1623 CB LEU 4 107 -2.94900 17.00800 18.20400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1624 HB1 LEU 4 107 -3.05300 16.31800 19.07100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1625 HB2 LEU 4 107 -3.43700 16.53300 17.32600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1626 CG LEU 4 107 -3.69200 18.32300 18.52700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1627 HG LEU 4 107 -3.48800 19.05000 17.70500 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1628 CD1 LEU 4 107 -5.20500 18.10100 18.56900 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1629 HD11 LEU 4 107 -5.48000 17.56800 19.49500 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1630 HD12 LEU 4 107 -5.54300 17.50400 17.69700 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1631 HD13 LEU 4 107 -5.73600 19.07400 18.55700 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1632 CD2 LEU 4 107 -3.22500 18.95200 19.84800 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1633 HD21 LEU 4 107 -2.14300 19.19600 19.80600 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1634 HD22 LEU 4 107 -3.39800 18.25300 20.69400 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1635 HD23 LEU 4 107 -3.78600 19.89000 20.04900 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1636 C LEU 4 107 -0.75000 15.88900 17.63400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1637 O LEU 4 107 -1.10400 15.11700 16.73900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1638 N GLU 4 108 0.28700 15.60800 18.43900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1639 HN GLU 4 108 0.54600 16.26100 19.15900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1640 CA GLU 4 108 1.11300 14.42200 18.34700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1641 HA GLU 4 108 1.09600 14.04900 17.33300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1642 CB GLU 4 108 2.56500 14.76400 18.74300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1643 HB1 GLU 4 108 2.61600 14.92800 19.84100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1644 HB2 GLU 4 108 2.83600 15.73400 18.27000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1645 CG GLU 4 108 3.63600 13.71700 18.34200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1646 HG1 GLU 4 108 3.85700 13.80400 17.25900 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1647 HG2 GLU 4 108 3.30500 12.68400 18.56600 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1648 CD GLU 4 108 4.93800 13.95400 19.10400 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1649 OE1 GLU 4 108 5.41400 15.11700 19.09600 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1650 OE2 GLU 4 108 5.46700 12.99900 19.71700 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1651 C GLU 4 108 0.59800 13.33600 19.27400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1652 O GLU 4 108 0.40100 13.55400 20.46700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1653 N PHE 4 109 0.33300 12.13000 18.74900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1654 HN PHE 4 109 0.44900 11.98300 17.76700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1655 CA PHE 4 109 -0.16500 11.02000 19.54100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1656 HA PHE 4 109 -0.51000 11.36300 20.50900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1657 CB PHE 4 109 -1.32700 10.26800 18.82600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1658 HB1 PHE 4 109 -1.57500 9.33900 19.38600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1659 HB2 PHE 4 109 -1.02900 10.00600 17.79100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1660 CG PHE 4 109 -2.56500 11.12200 18.76000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1661 CD1 PHE 4 109 -2.62400 12.25100 17.92500 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1662 HD1 PHE 4 109 -1.78900 12.51100 17.29400 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1663 CE1 PHE 4 109 -3.72800 13.10400 17.94700 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1664 HE1 PHE 4 109 -3.70200 14.00300 17.35000 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1665 CZ PHE 4 109 -4.81800 12.81600 18.77100 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1666 HZ PHE 4 109 -5.66800 13.48200 18.79500 HZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1667 CD2 PHE 4 109 -3.66900 10.83300 19.57700 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1668 HD2 PHE 4 109 -3.64100 9.97900 20.24000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1669 CE2 PHE 4 109 -4.78500 11.67900 19.58700 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1670 HE2 PHE 4 109 -5.59500 11.47800 20.26300 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1671 C PHE 4 109 0.97900 10.06100 19.80700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1672 O PHE 4 109 1.31100 9.23400 18.95200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1673 N ASP 4 110 1.59600 10.16200 21.00000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1674 HN ASP 4 110 1.27900 10.81000 21.69800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1675 CA ASP 4 110 2.75500 9.39100 21.40300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1676 HA ASP 4 110 3.40700 9.27200 20.54600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1677 CB ASP 4 110 3.50700 10.17000 22.51200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1678 HB1 ASP 4 110 2.92500 10.19800 23.45300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1679 HB2 ASP 4 110 3.61700 11.21000 22.13600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1680 CG ASP 4 110 4.92300 9.68000 22.80500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1681 OD1 ASP 4 110 5.62400 9.27900 21.85300 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1682 OD2 ASP 4 110 5.38600 9.86400 23.96700 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1683 C ASP 4 110 2.31000 8.01700 21.87000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1684 O ASP 4 110 1.51300 7.86500 22.79700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1685 N VAL 4 111 2.76300 6.97000 21.16900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1686 HN VAL 4 111 3.45500 7.11000 20.46200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1687 CA VAL 4 111 2.45000 5.59500 21.48700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1688 HA VAL 4 111 2.17900 5.53800 22.52800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1689 CB VAL 4 111 1.32200 5.00600 20.63000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1690 HB VAL 4 111 1.55600 5.18100 19.55400 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1691 CG1 VAL 4 111 1.15300 3.49100 20.87400 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1692 HG11 VAL 4 111 1.04600 3.28200 21.95900 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1693 HG12 VAL 4 111 2.03700 2.93200 20.49600 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1694 HG13 VAL 4 111 0.26000 3.10700 20.34400 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1695 CG2 VAL 4 111 0.00900 5.71100 20.99400 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1696 HG21 VAL 4 111 0.04800 6.78800 20.72300 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1697 HG22 VAL 4 111 -0.14700 5.63800 22.09200 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1698 HG23 VAL 4 111 -0.85100 5.24300 20.48400 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1699 C VAL 4 111 3.72600 4.82200 21.22400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1700 O VAL 4 111 4.27500 5.00200 20.13700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1701 N PRO 4 112 4.23400 3.97800 22.11700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1702 CD PRO 4 112 3.81900 3.89700 23.51600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1703 HD1 PRO 4 112 2.71600 3.88400 23.61500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1704 HD2 PRO 4 112 4.25100 4.76200 24.07100 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1705 CA PRO 4 112 5.39900 3.14400 21.83800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1706 HA PRO 4 112 6.19900 3.76300 21.45700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1707 CB PRO 4 112 5.72800 2.53100 23.21800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1708 HB1 PRO 4 112 6.48700 3.16600 23.72400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1709 HB2 PRO 4 112 6.12600 1.49900 23.15000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1710 CG PRO 4 112 4.41400 2.58600 23.99800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1711 HG1 PRO 4 112 3.76400 1.74800 23.66300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1712 HG2 PRO 4 112 4.55200 2.54200 25.09600 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1713 C PRO 4 112 5.12600 2.06600 20.79000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1714 O PRO 4 112 4.02800 1.49500 20.75600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1715 N ASP 4 113 6.13200 1.77400 19.94400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1716 HN ASP 4 113 6.97300 2.30900 19.97400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1717 CA ASP 4 113 6.16100 0.79600 18.87100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1718 HA ASP 4 113 5.55300 1.17500 18.06200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1719 CB ASP 4 113 7.62100 0.62300 18.38700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1720 HB1 ASP 4 113 7.75100 -0.33400 17.84200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1721 HB2 ASP 4 113 8.31800 0.63200 19.25000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1722 CG ASP 4 113 8.04800 1.71400 17.42100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1723 OD1 ASP 4 113 7.31300 2.72200 17.25500 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1724 OD2 ASP 4 113 9.13400 1.51600 16.82300 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1725 C ASP 4 113 5.60500 -0.58100 19.22600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1726 O ASP 4 113 4.84900 -1.19400 18.46400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1727 N GLU 4 114 5.93000 -1.10000 20.42600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1728 HN GLU 4 114 6.56000 -0.59000 21.04300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1729 CA GLU 4 114 5.51000 -2.39000 20.93800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1730 HA GLU 4 114 5.93600 -3.14600 20.29600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1731 CB GLU 4 114 6.04000 -2.59500 22.38300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1732 HB1 GLU 4 114 5.67000 -3.57400 22.76000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1733 HB2 GLU 4 114 5.63300 -1.79800 23.04600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1734 CG GLU 4 114 7.58900 -2.61300 22.51900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1735 HG1 GLU 4 114 8.05400 -3.15800 21.67500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1736 HG2 GLU 4 114 7.86700 -3.12400 23.46400 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1737 CD GLU 4 114 8.25400 -1.23900 22.60000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1738 OE1 GLU 4 114 7.53900 -0.21700 22.45800 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1739 OE2 GLU 4 114 9.48700 -1.22100 22.83400 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1740 C GLU 4 114 3.99700 -2.60000 20.93900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1741 O GLU 4 114 3.48900 -3.70500 20.75700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1742 N LEU 4 115 3.22100 -1.51500 21.11700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1743 HN LEU 4 115 3.67200 -0.62200 21.20400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1744 CA LEU 4 115 1.77200 -1.55100 21.17100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1745 HA LEU 4 115 1.45300 -2.45700 21.66900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1746 CB LEU 4 115 1.24400 -0.31300 21.94900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1747 HB1 LEU 4 115 0.22600 -0.04200 21.59400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1748 HB2 LEU 4 115 1.91100 0.54700 21.71700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1749 CG LEU 4 115 1.14600 -0.47100 23.48300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1750 HG LEU 4 115 0.34600 -1.21900 23.70200 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1751 CD1 LEU 4 115 2.43700 -0.97700 24.14500 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1752 HD11 LEU 4 115 3.30300 -0.34800 23.85000 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1753 HD12 LEU 4 115 2.65500 -2.02300 23.83900 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1754 HD13 LEU 4 115 2.34700 -0.95400 25.25100 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1755 CD2 LEU 4 115 0.73200 0.87400 24.09800 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1756 HD21 LEU 4 115 -0.22800 1.22600 23.67100 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1757 HD22 LEU 4 115 1.51100 1.63600 23.88200 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1758 HD23 LEU 4 115 0.63000 0.78600 25.20100 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1759 C LEU 4 115 1.11900 -1.56400 19.79000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1760 O LEU 4 115 -0.08400 -1.79900 19.66300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1761 N ILE 4 116 1.86600 -1.28300 18.70700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1762 HN ILE 4 116 2.85900 -1.14200 18.80200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1763 CA ILE 4 116 1.28600 -1.02800 17.39700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1764 HA ILE 4 116 0.46700 -0.33900 17.53800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1765 CB ILE 4 116 2.28700 -0.36200 16.46000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1766 HB ILE 4 116 3.19000 -1.01500 16.37000 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1767 CG2 ILE 4 116 1.67900 -0.20600 15.05100 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1768 HG21 ILE 4 116 0.65000 0.19700 15.13500 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1769 HG22 ILE 4 116 1.62800 -1.18100 14.53200 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1770 HG23 ILE 4 116 2.29600 0.48800 14.44200 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1771 CG1 ILE 4 116 2.78400 1.00300 17.00600 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1772 HG11 ILE 4 116 3.43100 1.46900 16.22700 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1773 HG12 ILE 4 116 3.44600 0.82300 17.88300 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1774 CD ILE 4 116 1.71200 2.01500 17.43100 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1775 HD1 ILE 4 116 1.36500 1.78300 18.46000 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1776 HD2 ILE 4 116 0.84900 2.00400 16.74000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1777 HD3 ILE 4 116 2.16000 3.03400 17.44500 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1778 C ILE 4 116 0.65500 -2.24500 16.72700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1779 O ILE 4 116 -0.46200 -2.16400 16.20900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1780 N VAL 4 117 1.33600 -3.41100 16.71400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1781 HN VAL 4 117 2.21900 -3.45800 17.17500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1782 CA VAL 4 117 0.85300 -4.61800 16.04200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1783 HA VAL 4 117 0.65400 -4.35000 15.01400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1784 CB VAL 4 117 1.89200 -5.74000 16.01400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1785 HB VAL 4 117 2.19100 -6.00100 17.05700 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1786 CG1 VAL 4 117 1.32900 -7.00300 15.32500 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1787 HG11 VAL 4 117 0.93900 -6.76400 14.31500 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1788 HG12 VAL 4 117 0.50900 -7.46100 15.91900 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1789 HG13 VAL 4 117 2.12000 -7.77600 15.21800 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1790 CG2 VAL 4 117 3.13500 -5.25300 15.23800 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1791 HG21 VAL 4 117 3.60000 -4.37000 15.72400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1792 HG22 VAL 4 117 2.85700 -4.98400 14.19600 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1793 HG23 VAL 4 117 3.88800 -6.06600 15.19700 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1794 C VAL 4 117 -0.48600 -5.10200 16.59200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1795 O VAL 4 117 -1.47100 -5.14900 15.85300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1796 N ASP 4 118 -0.58600 -5.40200 17.90800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1797 HN ASP 4 118 0.21600 -5.40000 18.50000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1798 CA ASP 4 118 -1.82400 -5.83400 18.54100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1799 HA ASP 4 118 -2.14400 -6.72600 18.02200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1800 CB ASP 4 118 -1.62700 -6.13700 20.04800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1801 HB1 ASP 4 118 -2.56800 -5.97300 20.61400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1802 HB2 ASP 4 118 -0.83200 -5.50900 20.49300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1803 CG ASP 4 118 -1.33700 -7.60400 20.29300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1804 OD1 ASP 4 118 -2.06000 -8.44400 19.69600 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1805 OD2 ASP 4 118 -0.53600 -7.87600 21.21400 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1806 C ASP 4 118 -2.99200 -4.85700 18.41100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1807 O ASP 4 118 -4.14600 -5.27400 18.32000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1808 N ARG 4 119 -2.71700 -3.53400 18.37700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1809 HN ARG 4 119 -1.77000 -3.23300 18.47500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1810 CA ARG 4 119 -3.72100 -2.51500 18.11400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1811 HA ARG 4 119 -4.54400 -2.65700 18.79400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1812 CB ARG 4 119 -3.14800 -1.09100 18.29100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1813 HB1 ARG 4 119 -3.77900 -0.36300 17.72800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1814 HB2 ARG 4 119 -2.12400 -1.05600 17.85500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1815 CG ARG 4 119 -3.11800 -0.59600 19.74400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1816 HG1 ARG 4 119 -2.37600 -1.18600 20.32500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1817 HG2 ARG 4 119 -4.12200 -0.76000 20.19700 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1818 CD ARG 4 119 -2.77200 0.89100 19.77700 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1819 HD1 ARG 4 119 -3.51600 1.44300 19.15400 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1820 HD2 ARG 4 119 -1.74500 1.06800 19.38200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1821 NE ARG 4 119 -2.86100 1.34800 21.19400 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1822 HE ARG 4 119 -2.76900 0.68600 21.92700 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1823 CZ ARG 4 119 -2.98400 2.63100 21.55100 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1824 NH1 ARG 4 119 -3.02900 3.61200 20.65600 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1825 HH11 ARG 4 119 -2.91100 3.39600 19.69500 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1826 HH12 ARG 4 119 -3.06200 4.54900 20.99500 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1827 NH2 ARG 4 119 -3.06200 2.94700 22.83600 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1828 HH21 ARG 4 119 -3.04900 2.26900 23.55200 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1829 HH22 ARG 4 119 -3.05300 3.93400 23.08200 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1830 C ARG 4 119 -4.28500 -2.56400 16.70200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1831 O ARG 4 119 -5.45100 -2.27000 16.44500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1832 N ILE 4 120 -3.44700 -2.86900 15.71000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1833 HN ILE 4 120 -2.48800 -3.08900 15.90400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1834 CA ILE 4 120 -3.88800 -2.89300 14.33400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1835 HA ILE 4 120 -4.69400 -2.18300 14.21400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1836 CB ILE 4 120 -2.79200 -2.37600 13.40900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1837 HB ILE 4 120 -1.81900 -2.84600 13.68200 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1838 CG2 ILE 4 120 -3.14700 -2.73200 11.95900 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1839 HG21 ILE 4 120 -4.18400 -2.41400 11.72900 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1840 HG22 ILE 4 120 -3.07600 -3.83100 11.79800 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1841 HG23 ILE 4 120 -2.46600 -2.25300 11.23900 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1842 CG1 ILE 4 120 -2.69200 -0.83900 13.62500 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1843 HG11 ILE 4 120 -2.39400 -0.65800 14.68500 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1844 HG12 ILE 4 120 -3.70700 -0.40500 13.48600 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1845 CD ILE 4 120 -1.70200 -0.10700 12.71200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1846 HD1 ILE 4 120 -1.97200 -0.23300 11.64900 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1847 HD2 ILE 4 120 -0.67300 -0.49500 12.88400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1848 HD3 ILE 4 120 -1.70200 0.97300 12.95000 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1849 C ILE 4 120 -4.55100 -4.21900 13.96300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1850 O ILE 4 120 -5.55100 -4.22900 13.24800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1851 N VAL 4 121 -4.10300 -5.37900 14.48100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1852 HN VAL 4 121 -3.28200 -5.40300 15.06000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1853 CA VAL 4 121 -4.75900 -6.65800 14.18500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1854 HA VAL 4 121 -4.89000 -6.70400 13.11200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1855 CB VAL 4 121 -3.90100 -7.86500 14.57000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1856 HB VAL 4 121 -4.38400 -8.79600 14.19000 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1857 CG1 VAL 4 121 -2.52400 -7.75100 13.88400 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1858 HG11 VAL 4 121 -1.96200 -6.86800 14.24700 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1859 HG12 VAL 4 121 -2.64000 -7.67100 12.78400 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1860 HG13 VAL 4 121 -1.91100 -8.65000 14.11700 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1861 CG2 VAL 4 121 -3.75300 -7.99100 16.09800 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1862 HG21 VAL 4 121 -4.65600 -8.44500 16.55400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1863 HG22 VAL 4 121 -3.59000 -6.99700 16.55700 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1864 HG23 VAL 4 121 -2.87900 -8.62800 16.35600 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1865 C VAL 4 121 -6.17100 -6.78700 14.78500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1866 O VAL 4 121 -7.07000 -7.45500 14.25700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1867 N GLY 4 122 -6.44500 -6.09700 15.91400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1868 HN GLY 4 122 -5.72000 -5.55900 16.35500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1869 CA GLY 4 122 -7.76300 -6.09400 16.53800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1870 HA1 GLY 4 122 -7.62000 -5.85400 17.57700 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1871 HA2 GLY 4 122 -8.23100 -7.05700 16.39500 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1872 C GLY 4 122 -8.70300 -5.05900 15.98500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1873 O GLY 4 122 -9.86300 -4.99300 16.39600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1874 N ARG 4 123 -8.23600 -4.24000 15.02900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1875 HN ARG 4 123 -7.29800 -4.35200 14.69400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1876 CA ARG 4 123 -8.97600 -3.14100 14.44900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1877 HA ARG 4 123 -9.41800 -2.58300 15.26200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1878 CB ARG 4 123 -8.01400 -2.19600 13.68800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1879 HB1 ARG 4 123 -7.45900 -2.77300 12.91400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1880 HB2 ARG 4 123 -7.26600 -1.82800 14.42600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1881 CG ARG 4 123 -8.70700 -1.00100 13.01200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1882 HG1 ARG 4 123 -9.51700 -0.65800 13.69900 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1883 HG2 ARG 4 123 -9.19000 -1.32300 12.06300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1884 CD ARG 4 123 -7.79900 0.20000 12.76200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1885 HD1 ARG 4 123 -7.28000 0.46600 13.71300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1886 HD2 ARG 4 123 -8.40700 1.06100 12.40500 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1887 NE ARG 4 123 -6.80000 -0.13200 11.70500 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1888 HE ARG 4 123 -6.82100 -1.02200 11.19200 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1889 CZ ARG 4 123 -5.76600 0.64800 11.40000 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1890 NH1 ARG 4 123 -5.61500 1.83700 11.97000 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1891 HH11 ARG 4 123 -6.30600 2.06600 12.64300 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1892 HH12 ARG 4 123 -4.75100 2.29100 11.87500 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1893 NH2 ARG 4 123 -4.88300 0.24200 10.50400 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1894 HH21 ARG 4 123 -4.05900 0.70700 10.27600 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1895 HH22 ARG 4 123 -5.05300 -0.68300 10.07400 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1896 C ARG 4 123 -10.11300 -3.57100 13.53400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1897 O ARG 4 123 -9.98500 -4.45300 12.68100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1898 N ARG 4 124 -11.29300 -2.96200 13.70300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1899 HN ARG 4 124 -11.40300 -2.26400 14.42000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1900 CA ARG 4 124 -12.42500 -3.16700 12.82900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1901 HA ARG 4 124 -12.12100 -3.68900 11.93200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1902 CB ARG 4 124 -13.55600 -3.94700 13.54500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1903 HB1 ARG 4 124 -14.42300 -4.05600 12.85800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1904 HB2 ARG 4 124 -13.89500 -3.35400 14.42600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1905 CG ARG 4 124 -13.12500 -5.34800 14.03200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1906 HG1 ARG 4 124 -13.96200 -5.79500 14.61500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1907 HG2 ARG 4 124 -12.26100 -5.23200 14.72500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1908 CD ARG 4 124 -12.74000 -6.30900 12.90100 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1909 HD1 ARG 4 124 -11.97300 -5.87300 12.22500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1910 HD2 ARG 4 124 -13.63900 -6.54700 12.28400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1911 NE ARG 4 124 -12.22800 -7.57300 13.53600 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1912 HE ARG 4 124 -12.89700 -8.26300 13.79500 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1913 CZ ARG 4 124 -10.93800 -7.87800 13.73700 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1914 NH1 ARG 4 124 -9.93200 -7.06900 13.43400 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1915 HH11 ARG 4 124 -10.10300 -6.13800 13.09100 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1916 HH12 ARG 4 124 -8.97800 -7.32000 13.61700 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1917 NH2 ARG 4 124 -10.63400 -9.06300 14.25800 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1918 HH21 ARG 4 124 -9.67300 -9.30800 14.29100 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1919 HH22 ARG 4 124 -11.35600 -9.72600 14.41100 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1920 C ARG 4 124 -12.90400 -1.81000 12.37600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1921 O ARG 4 124 -12.86100 -0.84600 13.13700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1922 N VAL 4 125 -13.32300 -1.69500 11.10600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1923 HN VAL 4 125 -13.35800 -2.49200 10.49600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1924 CA VAL 4 125 -13.75400 -0.43500 10.53100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1925 HA VAL 4 125 -13.73900 0.33300 11.29000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1926 CB VAL 4 125 -12.87300 0.06200 9.37700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1927 HB VAL 4 125 -13.32000 1.00400 8.97100 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1928 CG1 VAL 4 125 -11.47900 0.41600 9.92700 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1929 HG11 VAL 4 125 -10.95700 -0.49800 10.28200 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1930 HG12 VAL 4 125 -11.57700 1.12500 10.77900 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1931 HG13 VAL 4 125 -10.87200 0.90100 9.13700 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1932 CG2 VAL 4 125 -12.76500 -0.96900 8.23400 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1933 HG21 VAL 4 125 -13.76400 -1.22500 7.82300 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1934 HG22 VAL 4 125 -12.29200 -1.90700 8.59400 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1935 HG23 VAL 4 125 -12.15300 -0.56200 7.40600 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1936 C VAL 4 125 -15.18500 -0.51500 10.04500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1937 O VAL 4 125 -15.61900 -1.47500 9.40900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1938 N HSD 4 126 -15.94800 0.56200 10.28400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1939 HN HSD 4 126 -15.61800 1.29200 10.89700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1940 CA HSD 4 126 -17.15900 0.83600 9.54700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1941 HA HSD 4 126 -17.66000 -0.09300 9.30900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1942 CB HSD 4 126 -18.14100 1.72100 10.33000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1943 HB1 HSD 4 126 -17.69300 2.71900 10.51000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1944 HB2 HSD 4 126 -18.35600 1.26400 11.32000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1945 ND1 HSD 4 126 -19.98100 3.07100 9.21700 ND1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1946 HD1 HSD 4 126 -19.55600 3.97000 9.36500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1947 CG HSD 4 126 -19.44000 1.86700 9.60400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1948 CE1 HSD 4 126 -21.12300 2.79700 8.55300 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1949 HE1 HSD 4 126 -21.80800 3.54400 8.13500 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1950 NE2 HSD 4 126 -21.32900 1.51000 8.47200 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1951 CD2 HSD 4 126 -20.28600 0.91200 9.14300 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1952 HD2 HSD 4 126 -20.23800 -0.16700 9.20200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1953 C HSD 4 126 -16.76800 1.52800 8.25100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1954 O HSD 4 126 -16.61700 2.74300 8.16100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1955 N ALA 4 127 -16.53500 0.73100 7.19600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1956 HN ALA 4 127 -16.67400 -0.24800 7.30800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1957 CA ALA 4 127 -16.01400 1.19600 5.92600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1958 HA ALA 4 127 -15.04200 1.62000 6.14400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1959 CB ALA 4 127 -15.80900 -0.01200 4.98700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1960 HB1 ALA 4 127 -16.78700 -0.48200 4.74700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1961 HB2 ALA 4 127 -15.17100 -0.77400 5.48200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1962 HB3 ALA 4 127 -15.32300 0.30700 4.04300 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1963 C ALA 4 127 -16.77100 2.30800 5.17600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1964 O ALA 4 127 -16.09700 3.00200 4.40600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1965 N PRO 4 128 -18.08200 2.53400 5.30200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1966 CD PRO 4 128 -19.06400 1.48400 5.61100 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1967 HD1 PRO 4 128 -19.29300 1.51700 6.70000 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1968 HD2 PRO 4 128 -18.71700 0.46600 5.33200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1969 CA PRO 4 128 -18.73300 3.71400 4.73200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1970 HA PRO 4 128 -18.42500 3.81400 3.70200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1971 CB PRO 4 128 -20.23200 3.39900 4.87600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1972 HB1 PRO 4 128 -20.84800 3.88600 4.09300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1973 HB2 PRO 4 128 -20.61300 3.70900 5.87700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1974 CG PRO 4 128 -20.30200 1.87500 4.81900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1975 HG1 PRO 4 128 -21.23600 1.47500 5.27800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1976 HG2 PRO 4 128 -20.22500 1.52000 3.77000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1977 C PRO 4 128 -18.42100 5.03200 5.41700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1978 O PRO 4 128 -18.56100 6.06700 4.77300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1979 N SER 4 129 -18.04300 5.04900 6.71100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1980 HN SER 4 129 -17.95600 4.19600 7.22500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1981 CA SER 4 129 -17.83800 6.30500 7.43500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1982 HA SER 4 129 -18.00500 7.14600 6.77600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1983 CB SER 4 129 -18.79800 6.47100 8.64600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1984 HB1 SER 4 129 -19.84200 6.38200 8.26700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1985 HB2 SER 4 129 -18.66900 7.49200 9.07500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1986 OG SER 4 129 -18.57100 5.48600 9.66200 OG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1987 HG1 SER 4 129 -19.11500 5.71200 10.43000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1988 C SER 4 129 -16.43200 6.48800 7.95000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1989 O SER 4 129 -16.06600 7.58200 8.36400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1990 N GLY 4 130 -15.62800 5.41000 7.98400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1991 HN GLY 4 130 -15.98400 4.52600 7.68400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1992 CA GLY 4 130 -14.27700 5.43500 8.53000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1993 HA1 GLY 4 130 -13.83300 6.41200 8.38500 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1994 HA2 GLY 4 130 -13.71500 4.65700 8.03900 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1995 C GLY 4 130 -14.22600 5.12900 10.00200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1996 O GLY 4 130 -13.14400 5.01800 10.56900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1997 N ARG 4 131 -15.39300 4.94700 10.66800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1998 HN ARG 4 131 -16.25200 5.01400 10.16800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 1999 CA ARG 4 131 -15.44000 4.70900 12.10500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2000 HA ARG 4 131 -14.93200 5.54300 12.55800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2001 CB ARG 4 131 -16.86700 4.63600 12.70500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2002 HB1 ARG 4 131 -16.85400 4.03200 13.64600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2003 HB2 ARG 4 131 -17.53700 4.10600 11.99900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2004 CG ARG 4 131 -17.46100 6.00200 13.09200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2005 HG1 ARG 4 131 -17.57200 6.63300 12.18600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2006 HG2 ARG 4 131 -16.73400 6.50800 13.76800 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2007 CD ARG 4 131 -18.78700 5.86700 13.85000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2008 HD1 ARG 4 131 -19.14800 6.84000 14.24800 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2009 HD2 ARG 4 131 -18.66300 5.16600 14.71100 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2010 NE ARG 4 131 -19.78100 5.26900 12.90500 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2011 HE ARG 4 131 -19.91800 4.24900 12.93200 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2012 CZ ARG 4 131 -20.57000 5.93500 12.05900 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2013 NH1 ARG 4 131 -20.51200 7.25500 11.94100 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2014 HH11 ARG 4 131 -19.93500 7.72800 12.59300 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2015 HH12 ARG 4 131 -21.18500 7.71400 11.38100 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2016 NH2 ARG 4 131 -21.39500 5.24000 11.28900 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2017 HH21 ARG 4 131 -21.57200 4.28700 11.64400 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2018 HH22 ARG 4 131 -22.13700 5.66000 10.79500 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2019 C ARG 4 131 -14.69000 3.47000 12.54800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2020 O ARG 4 131 -14.84800 2.37900 11.99700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2021 N VAL 4 132 -13.82800 3.63000 13.55600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2022 HN VAL 4 132 -13.71700 4.52900 13.98200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2023 CA VAL 4 132 -12.86300 2.62200 13.92600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2024 HA VAL 4 132 -12.98400 1.76100 13.28400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2025 CB VAL 4 132 -11.45700 3.15100 13.67800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2026 HB VAL 4 132 -11.40300 3.42600 12.59400 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2027 CG1 VAL 4 132 -11.16600 4.42700 14.48700 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2028 HG11 VAL 4 132 -11.33000 4.25900 15.57000 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2029 HG12 VAL 4 132 -11.82300 5.25900 14.16000 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2030 HG13 VAL 4 132 -10.11800 4.75300 14.33600 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2031 CG2 VAL 4 132 -10.42100 2.05600 13.95500 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2032 HG21 VAL 4 132 -10.65900 1.16200 13.34000 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2033 HG22 VAL 4 132 -10.42100 1.76400 15.02700 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2034 HG23 VAL 4 132 -9.41300 2.43800 13.69900 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2035 C VAL 4 132 -13.06100 2.09700 15.34000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2036 O VAL 4 132 -13.21900 2.83800 16.30500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2037 N TYR 4 133 -13.04900 0.75700 15.47500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2038 HN TYR 4 133 -12.92800 0.18800 14.66100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2039 CA TYR 4 133 -13.25600 0.05200 16.72200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2040 HA TYR 4 133 -13.25600 0.74500 17.55600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2041 CB TYR 4 133 -14.57000 -0.77500 16.69900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2042 HB1 TYR 4 133 -14.73600 -1.26800 17.68100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2043 HB2 TYR 4 133 -14.53200 -1.54800 15.90400 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2044 CG TYR 4 133 -15.76100 0.09800 16.42200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2045 CD1 TYR 4 133 -16.15100 0.37100 15.09900 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2046 HD1 TYR 4 133 -15.58000 -0.03400 14.27700 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2047 CE1 TYR 4 133 -17.26100 1.18300 14.83500 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2048 HE1 TYR 4 133 -17.54700 1.39300 13.81500 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2049 CZ TYR 4 133 -18.00500 1.71300 15.89300 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2050 OH TYR 4 133 -19.11800 2.53100 15.61800 OH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2051 HH TYR 4 133 -19.29800 2.47100 14.65200 HH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2052 CD2 TYR 4 133 -16.51500 0.63600 17.47800 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2053 HD2 TYR 4 133 -16.23700 0.42900 18.50200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2054 CE2 TYR 4 133 -17.64000 1.43400 17.21500 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2055 HE2 TYR 4 133 -18.22900 1.82600 18.03200 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2056 C TYR 4 133 -12.11500 -0.93200 16.92300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2057 O TYR 4 133 -11.32200 -1.20600 16.02300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2058 N HSD 4 134 -12.01700 -1.53100 18.12200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2059 HN HSD 4 134 -12.65600 -1.26600 18.85600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2060 CA HSD 4 134 -11.03100 -2.55300 18.41500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2061 HA HSD 4 134 -10.67000 -2.99600 17.50000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2062 CB HSD 4 134 -9.85500 -1.95700 19.22000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2063 HB1 HSD 4 134 -10.17600 -1.63300 20.22900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2064 HB2 HSD 4 134 -9.51600 -1.04000 18.68800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2065 ND1 HSD 4 134 -8.52500 -3.97700 20.13500 ND1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2066 HD1 HSD 4 134 -9.13100 -4.27500 20.86600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2067 CG HSD 4 134 -8.67500 -2.87300 19.31900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2068 CE1 HSD 4 134 -7.31600 -4.51200 19.86100 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2069 HE1 HSD 4 134 -6.88500 -5.38000 20.36100 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2070 NE2 HSD 4 134 -6.70200 -3.83800 18.92900 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2071 CD2 HSD 4 134 -7.54100 -2.80300 18.58700 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2072 HD2 HSD 4 134 -7.27200 -2.06400 17.84600 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2073 C HSD 4 134 -11.63700 -3.64100 19.26900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2074 O HSD 4 134 -12.00900 -3.36400 20.40000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2075 N VAL 4 135 -11.68900 -4.91400 18.80300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2076 HN VAL 4 135 -11.30000 -5.12400 17.90500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2077 CA VAL 4 135 -12.39800 -6.01800 19.48000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2078 HA VAL 4 135 -13.45100 -5.77300 19.44700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2079 CB VAL 4 135 -12.23200 -7.37100 18.77300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2080 HB VAL 4 135 -12.78200 -8.15000 19.36300 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2081 CG1 VAL 4 135 -12.89300 -7.32400 17.38200 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2082 HG11 VAL 4 135 -12.38700 -6.59800 16.71500 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2083 HG12 VAL 4 135 -13.96700 -7.05000 17.47700 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2084 HG13 VAL 4 135 -12.84700 -8.33200 16.91500 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2085 CG2 VAL 4 135 -10.75400 -7.80000 18.66100 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2086 HG21 VAL 4 135 -10.29000 -7.89700 19.66300 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2087 HG22 VAL 4 135 -10.17500 -7.07700 18.05300 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2088 HG23 VAL 4 135 -10.69800 -8.79500 18.16800 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2089 C VAL 4 135 -12.09100 -6.21300 20.96700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2090 O VAL 4 135 -12.92800 -6.65900 21.74000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2091 N LYS 4 136 -10.86600 -5.87500 21.40300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2092 HN LYS 4 136 -10.22800 -5.58600 20.70600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2093 CA LYS 4 136 -10.44600 -5.95700 22.79400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2094 HA LYS 4 136 -11.14000 -6.57900 23.34700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2095 CB LYS 4 136 -9.03500 -6.60900 22.86300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2096 HB1 LYS 4 136 -8.64000 -6.51400 23.90200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2097 HB2 LYS 4 136 -8.35400 -6.04800 22.19100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2098 CG LYS 4 136 -9.02700 -8.10800 22.49600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2099 HG1 LYS 4 136 -9.97000 -8.34300 21.94500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2100 HG2 LYS 4 136 -9.07800 -8.70600 23.43600 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2101 CD LYS 4 136 -7.82800 -8.56000 21.62300 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2102 HD1 LYS 4 136 -7.88600 -7.99600 20.66600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2103 HD2 LYS 4 136 -7.99000 -9.63900 21.38900 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2104 CE LYS 4 136 -6.42800 -8.38700 22.25900 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2105 HE1 LYS 4 136 -6.34000 -9.06300 23.13800 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2106 HE2 LYS 4 136 -6.29400 -7.34000 22.60300 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2107 NZ LYS 4 136 -5.31400 -8.70200 21.31100 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2108 HZ1 LYS 4 136 -5.31000 -8.06900 20.48700 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2109 HZ2 LYS 4 136 -5.36900 -9.68000 20.96900 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2110 HZ3 LYS 4 136 -4.38000 -8.59300 21.76400 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2111 C LYS 4 136 -10.42200 -4.62100 23.55100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2112 O LYS 4 136 -10.72300 -4.58400 24.73600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2113 N PHE 4 137 -10.00500 -3.49200 22.93200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2114 HN PHE 4 137 -9.88400 -3.44000 21.95500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2115 CA PHE 4 137 -9.63400 -2.28800 23.68000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2116 HA PHE 4 137 -9.59300 -2.49900 24.74100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2117 CB PHE 4 137 -8.25200 -1.73000 23.22800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2118 HB1 PHE 4 137 -7.95900 -0.88900 23.89600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2119 HB2 PHE 4 137 -8.32100 -1.34200 22.18800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2120 CG PHE 4 137 -7.12500 -2.73600 23.27600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2121 CD1 PHE 4 137 -7.06000 -3.77400 24.22700 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2122 HD1 PHE 4 137 -7.83100 -3.88500 24.97500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2123 CE1 PHE 4 137 -5.98500 -4.67400 24.23100 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2124 HE1 PHE 4 137 -5.94400 -5.45800 24.97400 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2125 CZ PHE 4 137 -4.95000 -4.53300 23.29900 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2126 HZ PHE 4 137 -4.10200 -5.20400 23.31900 HZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2127 CD2 PHE 4 137 -6.06900 -2.60100 22.35800 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2128 HD2 PHE 4 137 -6.08700 -1.79600 21.63800 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2129 CE2 PHE 4 137 -4.98900 -3.49200 22.36400 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2130 HE2 PHE 4 137 -4.18200 -3.37100 21.65400 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2131 C PHE 4 137 -10.64300 -1.16200 23.52900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2132 O PHE 4 137 -10.71600 -0.25300 24.34900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2133 N ASN 4 138 -11.44500 -1.18400 22.45600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2134 HN ASN 4 138 -11.46200 -1.96800 21.83800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2135 CA ASN 4 138 -12.48200 -0.19800 22.24000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2136 HA ASN 4 138 -12.90000 0.09900 23.19300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2137 CB ASN 4 138 -11.89200 1.02600 21.47400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2138 HB1 ASN 4 138 -11.60400 0.74100 20.44100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2139 HB2 ASN 4 138 -10.97300 1.36100 21.99800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2140 CG ASN 4 138 -12.79200 2.26200 21.36900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2141 OD1 ASN 4 138 -12.52000 3.14500 20.57200 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2142 ND2 ASN 4 138 -13.84900 2.36100 22.21100 ND2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2143 HD21 ASN 4 138 -14.47000 3.12200 22.03800 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2144 HD22 ASN 4 138 -14.05900 1.64100 22.85500 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2145 C ASN 4 138 -13.56500 -0.90800 21.44100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2146 O ASN 4 138 -13.64300 -0.69900 20.22700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2147 N PRO 4 139 -14.35400 -1.81400 22.01600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2148 CD PRO 4 139 -14.28900 -2.29300 23.40000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2149 HD1 PRO 4 139 -15.14200 -1.84600 23.95900 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2150 HD2 PRO 4 139 -13.33800 -2.07200 23.92500 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2151 CA PRO 4 139 -15.23600 -2.64800 21.21200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2152 HA PRO 4 139 -14.70100 -2.96400 20.33000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2153 CB PRO 4 139 -15.58400 -3.82700 22.15100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2154 HB1 PRO 4 139 -15.59700 -4.79500 21.61100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2155 HB2 PRO 4 139 -16.57800 -3.67200 22.63000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2156 CG PRO 4 139 -14.50000 -3.79000 23.23100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2157 HG1 PRO 4 139 -14.80600 -4.30000 24.16600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2158 HG2 PRO 4 139 -13.56800 -4.25600 22.84200 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2159 C PRO 4 139 -16.47000 -1.86100 20.80400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2160 O PRO 4 139 -16.72500 -0.83500 21.43600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2161 N PRO 4 140 -17.22900 -2.27200 19.80300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2162 CD PRO 4 140 -16.88100 -3.34500 18.86900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2163 HD1 PRO 4 140 -16.50800 -4.24900 19.39700 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2164 HD2 PRO 4 140 -16.11800 -2.95500 18.16200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2165 CA PRO 4 140 -18.56500 -1.74200 19.57600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2166 HA PRO 4 140 -18.56200 -0.66000 19.61600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2167 CB PRO 4 140 -18.90600 -2.30000 18.18700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2168 HB1 PRO 4 140 -18.49600 -1.61700 17.41100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2169 HB2 PRO 4 140 -19.99800 -2.39800 18.01100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2170 CG PRO 4 140 -18.18000 -3.64500 18.13100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2171 HG1 PRO 4 140 -18.77000 -4.39500 18.70500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2172 HG2 PRO 4 140 -18.03200 -4.00000 17.09300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2173 C PRO 4 140 -19.55100 -2.23900 20.62200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2174 O PRO 4 140 -19.25200 -3.13700 21.40800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2175 N LYS 4 141 -20.75400 -1.65600 20.63300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2176 HN LYS 4 141 -20.90700 -0.88100 19.98900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2177 CA LYS 4 141 -21.82500 -1.93500 21.56800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2178 HA LYS 4 141 -21.43600 -1.86800 22.57400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2179 CB LYS 4 141 -22.88700 -0.85700 21.29400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2180 HB1 LYS 4 141 -23.31400 -0.99900 20.27500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2181 HB2 LYS 4 141 -22.29500 0.08200 21.24100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2182 CG LYS 4 141 -24.01300 -0.71000 22.32500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2183 HG1 LYS 4 141 -23.57200 -0.67000 23.34600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2184 HG2 LYS 4 141 -24.66700 -1.61100 22.27400 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2185 CD LYS 4 141 -24.84200 0.56000 22.05200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2186 HD1 LYS 4 141 -25.71700 0.57400 22.73800 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2187 HD2 LYS 4 141 -25.21700 0.48400 21.00400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2188 CE LYS 4 141 -24.02100 1.84700 22.22400 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2189 HE1 LYS 4 141 -23.07500 1.79100 21.66300 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2190 HE2 LYS 4 141 -23.76900 2.02000 23.29000 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2191 NZ LYS 4 141 -24.73700 3.01900 21.68600 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2192 HZ1 LYS 4 141 -25.62100 3.16900 22.20500 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2193 HZ2 LYS 4 141 -24.92300 2.85100 20.67400 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2194 HZ3 LYS 4 141 -24.10700 3.84400 21.76600 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2195 C LYS 4 141 -22.45900 -3.29500 21.38200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2196 O LYS 4 141 -22.86000 -3.97400 22.32500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2197 N VAL 4 142 -22.57900 -3.69300 20.11200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2198 HN VAL 4 142 -22.20200 -3.10600 19.39800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2199 CA VAL 4 142 -23.03700 -4.99200 19.68800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2200 HA VAL 4 142 -23.16400 -5.64900 20.53700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2201 CB VAL 4 142 -24.33000 -4.88400 18.88200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2202 HB VAL 4 142 -24.18400 -4.13000 18.07200 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2203 CG1 VAL 4 142 -24.71900 -6.23300 18.24600 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2204 HG11 VAL 4 142 -24.84100 -7.01300 19.02600 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2205 HG12 VAL 4 142 -23.94900 -6.57100 17.51900 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2206 HG13 VAL 4 142 -25.67900 -6.12500 17.69800 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2207 CG2 VAL 4 142 -25.45300 -4.39100 19.81800 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2208 HG21 VAL 4 142 -25.20400 -3.39700 20.24600 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2209 HG22 VAL 4 142 -25.59400 -5.10500 20.65800 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2210 HG23 VAL 4 142 -26.40900 -4.30100 19.26200 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2211 C VAL 4 142 -21.90600 -5.52800 18.83900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2212 O VAL 4 142 -21.40600 -4.82700 17.96100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2213 N GLU 4 143 -21.44400 -6.77100 19.08600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2214 HN GLU 4 143 -21.83000 -7.34100 19.80100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2215 CA GLU 4 143 -20.29100 -7.32600 18.40000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2216 HA GLU 4 143 -19.45300 -6.69100 18.64800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2217 CB GLU 4 143 -19.93400 -8.74800 18.88700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2218 HB1 GLU 4 143 -20.79000 -9.43700 18.71000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2219 HB2 GLU 4 143 -19.75100 -8.72300 19.98500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2220 CG GLU 4 143 -18.67200 -9.32500 18.19000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2221 HG1 GLU 4 143 -17.82200 -8.62500 18.30300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2222 HG2 GLU 4 143 -18.86400 -9.49500 17.11000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2223 CD GLU 4 143 -18.20400 -10.66600 18.74200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2224 OE1 GLU 4 143 -18.93900 -11.28500 19.54700 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2225 OE2 GLU 4 143 -17.07700 -11.05900 18.33700 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2226 C GLU 4 143 -20.40400 -7.34000 16.88000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2227 O GLU 4 143 -21.37900 -7.80100 16.28800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2228 N GLY 4 144 -19.38300 -6.76600 16.21100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2229 HN GLY 4 144 -18.64100 -6.37000 16.73800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2230 CA GLY 4 144 -19.28600 -6.76700 14.76000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2231 HA1 GLY 4 144 -19.61100 -7.72900 14.38900 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2232 HA2 GLY 4 144 -18.26200 -6.55100 14.50200 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2233 C GLY 4 144 -20.12400 -5.73000 14.07100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2234 O GLY 4 144 -20.13900 -5.68400 12.84900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2235 N LYS 4 145 -20.82800 -4.85900 14.81400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2236 HN LYS 4 145 -20.80600 -4.89200 15.81300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2237 CA LYS 4 145 -21.71100 -3.86300 14.23600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2238 HA LYS 4 145 -21.72300 -3.96200 13.16200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2239 CB LYS 4 145 -23.15600 -4.03300 14.77000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2240 HB1 LYS 4 145 -23.83600 -3.35400 14.20900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2241 HB2 LYS 4 145 -23.17200 -3.72900 15.84200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2242 CG LYS 4 145 -23.69700 -5.47200 14.69000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2243 HG1 LYS 4 145 -24.68400 -5.50500 15.20100 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2244 HG2 LYS 4 145 -23.01400 -6.14900 15.25400 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2245 CD LYS 4 145 -23.86100 -6.00600 13.25900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2246 HD1 LYS 4 145 -22.90300 -5.89000 12.69900 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2247 HD2 LYS 4 145 -24.62900 -5.38700 12.74300 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2248 CE LYS 4 145 -24.24100 -7.48800 13.24900 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2249 HE1 LYS 4 145 -25.10100 -7.67900 13.92600 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2250 HE2 LYS 4 145 -23.37300 -8.10900 13.57100 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2251 NZ LYS 4 145 -24.61200 -7.89100 11.89100 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2252 HZ1 LYS 4 145 -23.70300 -7.99700 11.33400 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2253 HZ2 LYS 4 145 -25.14800 -7.16800 11.38400 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2254 HZ3 LYS 4 145 -25.06600 -8.81300 11.82900 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2255 C LYS 4 145 -21.23000 -2.45500 14.55400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2256 O LYS 4 145 -20.57300 -2.22200 15.56100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2257 N ASP 4 146 -21.54400 -1.46000 13.70500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2258 HN ASP 4 146 -21.97400 -1.67600 12.82400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2259 CA ASP 4 146 -21.29300 -0.06200 14.00200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2260 HA ASP 4 146 -20.30800 0.02200 14.44300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2261 CB ASP 4 146 -21.34200 0.75100 12.67300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2262 HB1 ASP 4 146 -22.36100 0.68900 12.23700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2263 HB2 ASP 4 146 -20.64000 0.30300 11.94100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2264 CG ASP 4 146 -20.97900 2.20600 12.84000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2265 OD1 ASP 4 146 -19.79900 2.54400 13.11800 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2266 OD2 ASP 4 146 -21.87300 3.08000 12.71400 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2267 C ASP 4 146 -22.30900 0.45700 15.02900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2268 O ASP 4 146 -23.50600 0.19200 14.93800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2269 N ASP 4 147 -21.86500 1.23500 16.03500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2270 HN ASP 4 147 -20.88500 1.37800 16.17300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2271 CA ASP 4 147 -22.72300 1.79500 17.06900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2272 HA ASP 4 147 -23.26800 0.98500 17.53800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2273 CB ASP 4 147 -21.86200 2.58500 18.08900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2274 HB1 ASP 4 147 -22.45400 3.39200 18.57400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2275 HB2 ASP 4 147 -20.98600 3.04500 17.59300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2276 CG ASP 4 147 -21.38500 1.70700 19.21900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2277 OD1 ASP 4 147 -21.14600 0.49500 19.01500 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2278 OD2 ASP 4 147 -21.35300 2.25100 20.35500 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2279 C ASP 4 147 -23.76000 2.78400 16.55400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2280 O ASP 4 147 -24.81500 2.98400 17.16100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2281 N VAL 4 148 -23.42900 3.47700 15.45300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2282 HN VAL 4 148 -22.59000 3.23200 14.97000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2283 CA VAL 4 148 -24.21300 4.55700 14.89600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2284 HA VAL 4 148 -24.79900 5.01600 15.67900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2285 CB VAL 4 148 -23.27700 5.61400 14.31100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2286 HB VAL 4 148 -22.51800 5.08700 13.69700 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2287 CG1 VAL 4 148 -24.01000 6.63800 13.42100 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2288 HG11 VAL 4 148 -24.87300 7.07500 13.96800 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2289 HG12 VAL 4 148 -24.39100 6.15600 12.49500 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2290 HG13 VAL 4 148 -23.32100 7.45800 13.13300 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2291 CG2 VAL 4 148 -22.54200 6.32300 15.46600 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2292 HG21 VAL 4 148 -21.97400 5.59400 16.08400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2293 HG22 VAL 4 148 -23.27000 6.84500 16.12300 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2294 HG23 VAL 4 148 -21.82600 7.07300 15.07200 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2295 C VAL 4 148 -25.21600 4.03800 13.87900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2296 O VAL 4 148 -26.38200 4.42400 13.91800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2297 N THR 4 149 -24.80300 3.17200 12.93300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2298 HN THR 4 149 -23.83700 2.89900 12.84700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2299 CA THR 4 149 -25.70900 2.65500 11.90200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2300 HA THR 4 149 -26.57400 3.29700 11.82700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2301 CB THR 4 149 -25.09100 2.62000 10.51100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2302 HB THR 4 149 -25.81600 2.20500 9.76900 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2303 OG1 THR 4 149 -23.89000 1.86700 10.46500 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2304 HG1 THR 4 149 -23.71500 1.75600 9.50500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2305 CG2 THR 4 149 -24.71500 4.04700 10.09100 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2306 HG21 THR 4 149 -23.95800 4.45900 10.78400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2307 HG22 THR 4 149 -25.61600 4.69300 10.09300 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2308 HG23 THR 4 149 -24.29700 4.02000 9.06000 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2309 C THR 4 149 -26.26700 1.27500 12.19000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2310 O THR 4 149 -27.36000 0.93300 11.74300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2311 N GLY 4 150 -25.53600 0.41900 12.93100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2312 HN GLY 4 150 -24.70600 0.73000 13.39700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2313 CA GLY 4 150 -25.88600 -0.98900 13.11000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2314 HA1 GLY 4 150 -26.96100 -1.09900 13.10900 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2315 HA2 GLY 4 150 -25.43500 -1.31500 14.03500 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2316 C GLY 4 150 -25.34000 -1.88100 12.02200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2317 O GLY 4 150 -25.57300 -3.09000 12.02500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2318 N GLU 4 151 -24.59600 -1.30700 11.06000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2319 HN GLU 4 151 -24.43600 -0.32000 11.07500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2320 CA GLU 4 151 -24.05500 -2.01300 9.91400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2321 HA GLU 4 151 -24.81500 -2.68200 9.53900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2322 CB GLU 4 151 -23.66400 -1.02800 8.79000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2323 HB1 GLU 4 151 -23.08100 -1.53400 7.98900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2324 HB2 GLU 4 151 -23.00000 -0.25400 9.23500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2325 CG GLU 4 151 -24.86600 -0.32900 8.11200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2326 HG1 GLU 4 151 -25.52500 0.13500 8.87300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2327 HG2 GLU 4 151 -25.46000 -1.05300 7.52200 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2328 CD GLU 4 151 -24.39800 0.77300 7.16300 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2329 OE1 GLU 4 151 -23.86900 0.43900 6.07400 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2330 OE2 GLU 4 151 -24.57300 1.96600 7.53300 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2331 C GLU 4 151 -22.83400 -2.85400 10.25100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2332 O GLU 4 151 -22.15400 -2.65400 11.25500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2333 N GLU 4 152 -22.53400 -3.84700 9.39900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2334 HN GLU 4 152 -23.06600 -3.95300 8.56700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2335 CA GLU 4 152 -21.48700 -4.82800 9.61100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2336 HA GLU 4 152 -21.61900 -5.23400 10.60700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2337 CB GLU 4 152 -21.65600 -5.97100 8.57600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2338 HB1 GLU 4 152 -21.10400 -5.71800 7.64500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2339 HB2 GLU 4 152 -22.73300 -6.03100 8.29200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2340 CG GLU 4 152 -21.22800 -7.37100 9.07900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2341 HG1 GLU 4 152 -20.26900 -7.32200 9.63400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2342 HG2 GLU 4 152 -21.11500 -8.06500 8.22100 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2343 CD GLU 4 152 -22.29400 -7.95200 9.97700 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2344 OE1 GLU 4 152 -23.45500 -8.13400 9.52300 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2345 OE2 GLU 4 152 -22.04600 -8.18100 11.18500 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2346 C GLU 4 152 -20.06700 -4.25300 9.52500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2347 O GLU 4 152 -19.67100 -3.61200 8.54800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2348 N LEU 4 153 -19.23500 -4.46300 10.56100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2349 HN LEU 4 153 -19.55800 -4.98300 11.36100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2350 CA LEU 4 153 -17.87100 -3.97200 10.57700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2351 HA LEU 4 153 -17.85500 -2.99600 10.11000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2352 CB LEU 4 153 -17.26900 -3.86100 11.99700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2353 HB1 LEU 4 153 -16.23500 -3.46100 11.92100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2354 HB2 LEU 4 153 -17.22300 -4.88400 12.43600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2355 CG LEU 4 153 -18.03600 -2.96400 12.97500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2356 HG LEU 4 153 -19.09800 -3.30800 13.00000 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2357 CD1 LEU 4 153 -17.45600 -3.12400 14.38700 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2358 HD11 LEU 4 153 -16.41000 -2.76400 14.42800 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2359 HD12 LEU 4 153 -17.49300 -4.18800 14.69900 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2360 HD13 LEU 4 153 -18.06200 -2.53200 15.10900 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2361 CD2 LEU 4 153 -18.03900 -1.49000 12.56100 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2362 HD21 LEU 4 153 -18.60000 -1.34800 11.61300 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2363 HD22 LEU 4 153 -17.00700 -1.10600 12.44200 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2364 HD23 LEU 4 153 -18.54800 -0.89100 13.34800 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2365 C LEU 4 153 -16.93100 -4.87600 9.80500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2366 O LEU 4 153 -17.01100 -6.10100 9.83800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2367 N THR 4 154 -15.95300 -4.28200 9.10900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2368 HN THR 4 154 -15.83800 -3.28600 9.17500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2369 CA THR 4 154 -15.03200 -5.04100 8.27400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2370 HA THR 4 154 -15.24800 -6.09800 8.35000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2371 CB THR 4 154 -15.12200 -4.69100 6.79100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2372 HB THR 4 154 -14.35100 -5.24500 6.20300 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2373 OG1 THR 4 154 -14.99000 -3.29500 6.55600 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2374 HG1 THR 4 154 -15.75600 -2.93400 7.02000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2375 CG2 THR 4 154 -16.51000 -5.09600 6.28100 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2376 HG21 THR 4 154 -17.31400 -4.51600 6.78500 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2377 HG22 THR 4 154 -16.70100 -6.17200 6.49100 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2378 HG23 THR 4 154 -16.59500 -4.93400 5.18700 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2379 C THR 4 154 -13.61300 -4.89500 8.75500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2380 O THR 4 154 -13.27500 -4.06600 9.60000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2381 N THR 4 155 -12.71300 -5.73900 8.23600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2382 HN THR 4 155 -12.96700 -6.47200 7.60700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2383 CA THR 4 155 -11.28400 -5.63400 8.45500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2384 HA THR 4 155 -11.08500 -5.07800 9.36000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2385 CB THR 4 155 -10.60300 -6.99400 8.57200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2386 HB THR 4 155 -9.49700 -6.89000 8.68000 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2387 OG1 THR 4 155 -10.92000 -7.83400 7.46900 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2388 HG1 THR 4 155 -10.21300 -7.73300 6.82000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2389 CG2 THR 4 155 -11.16100 -7.70200 9.81500 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2390 HG21 THR 4 155 -12.26000 -7.84100 9.73100 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2391 HG22 THR 4 155 -10.93600 -7.11500 10.72600 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2392 HG23 THR 4 155 -10.70200 -8.70900 9.91900 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2393 C THR 4 155 -10.68300 -4.86400 7.30200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2394 O THR 4 155 -11.16400 -4.88400 6.16800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2395 N ARG 4 156 -9.59100 -4.12500 7.53200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2396 HN ARG 4 156 -9.15800 -4.06700 8.42900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2397 CA ARG 4 156 -8.88400 -3.52700 6.42500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2398 HA ARG 4 156 -9.57800 -3.24000 5.64900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2399 CB ARG 4 156 -8.13100 -2.26400 6.87200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2400 HB1 ARG 4 156 -7.28400 -2.07400 6.18400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2401 HB2 ARG 4 156 -7.69100 -2.46200 7.87400 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2402 CG ARG 4 156 -8.99700 -0.99600 6.93500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2403 HG1 ARG 4 156 -9.94500 -1.23500 7.47100 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2404 HG2 ARG 4 156 -9.25600 -0.66800 5.90800 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2405 CD ARG 4 156 -8.32500 0.15500 7.68600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2406 HD1 ARG 4 156 -8.20900 -0.11500 8.76300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2407 HD2 ARG 4 156 -8.94800 1.07700 7.59300 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2408 NE ARG 4 156 -6.97100 0.39400 7.08200 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2409 HE ARG 4 156 -6.49800 -0.33400 6.54200 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2410 CZ ARG 4 156 -6.13800 1.30200 7.58700 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2411 NH1 ARG 4 156 -6.57100 2.24100 8.42400 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2412 HH11 ARG 4 156 -7.55300 2.28600 8.56100 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2413 HH12 ARG 4 156 -5.99100 3.00300 8.64500 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2414 NH2 ARG 4 156 -4.87800 1.34900 7.18100 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2415 HH21 ARG 4 156 -4.17300 1.83100 7.65300 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2416 HH22 ARG 4 156 -4.54900 0.63200 6.50500 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2417 C ARG 4 156 -7.90400 -4.51300 5.81100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2418 O ARG 4 156 -7.25800 -5.28100 6.51500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2419 N LYS 4 157 -7.77700 -4.47000 4.46400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2420 HN LYS 4 157 -8.38300 -3.91200 3.93100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2421 CA LYS 4 157 -6.82800 -5.19800 3.62900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2422 HA LYS 4 157 -7.13400 -6.23300 3.57200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2423 CB LYS 4 157 -6.72200 -4.57400 2.19900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2424 HB1 LYS 4 157 -5.93400 -5.14400 1.64200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2425 HB2 LYS 4 157 -6.32600 -3.53700 2.25700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2426 CG LYS 4 157 -7.96300 -4.60600 1.28000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2427 HG1 LYS 4 157 -8.28000 -5.66600 1.14700 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2428 HG2 LYS 4 157 -7.60900 -4.25300 0.27800 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2429 CD LYS 4 157 -9.17200 -3.75100 1.69600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2430 HD1 LYS 4 157 -9.62900 -4.22100 2.59600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2431 HD2 LYS 4 157 -9.92100 -3.82500 0.87200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2432 CE LYS 4 157 -8.83400 -2.28200 1.94500 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2433 HE1 LYS 4 157 -8.49900 -1.78500 1.00800 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2434 HE2 LYS 4 157 -8.04600 -2.15800 2.72000 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2435 NZ LYS 4 157 -10.06200 -1.62000 2.42600 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2436 HZ1 LYS 4 157 -10.32000 -2.01400 3.35500 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2437 HZ2 LYS 4 157 -10.82300 -1.83000 1.74800 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2438 HZ3 LYS 4 157 -9.91000 -0.59700 2.48600 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2439 C LYS 4 157 -5.42500 -5.17700 4.20700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2440 O LYS 4 157 -4.80300 -6.20600 4.42900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2441 N ASP 4 158 -4.95200 -3.95900 4.51400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2442 HN ASP 4 158 -5.49300 -3.13800 4.37200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2443 CA ASP 4 158 -3.61700 -3.65300 4.92200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2444 HA ASP 4 158 -2.94800 -4.30600 4.37300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2445 CB ASP 4 158 -3.36300 -2.18200 4.44400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2446 HB1 ASP 4 158 -3.55700 -2.15300 3.34900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2447 HB2 ASP 4 158 -2.29000 -1.93900 4.56600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2448 CG ASP 4 158 -4.20100 -1.07500 5.07200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2449 OD1 ASP 4 158 -5.45600 -1.15200 5.19300 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2450 OD2 ASP 4 158 -3.59900 -0.03700 5.45600 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2451 C ASP 4 158 -3.32200 -3.90600 6.41000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2452 O ASP 4 158 -2.23300 -3.60900 6.90200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2453 N ASP 4 159 -4.26600 -4.46200 7.19400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2454 HN ASP 4 159 -5.12900 -4.77200 6.79800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2455 CA ASP 4 159 -4.10000 -4.63100 8.63000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2456 HA ASP 4 159 -3.26700 -4.03600 8.97600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2457 CB ASP 4 159 -5.37100 -4.13100 9.37400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2458 HB1 ASP 4 159 -5.36800 -4.48400 10.42900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2459 HB2 ASP 4 159 -6.27800 -4.52900 8.87900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2460 CG ASP 4 159 -5.43100 -2.62200 9.40800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2461 OD1 ASP 4 159 -4.43600 -1.93100 9.05000 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2462 OD2 ASP 4 159 -6.45100 -2.05200 9.88100 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2463 C ASP 4 159 -3.70500 -6.05900 9.02700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2464 O ASP 4 159 -4.46500 -6.81800 9.62300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2465 N GLN 4 160 -2.44200 -6.44300 8.74500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2466 HN GLN 4 160 -1.86700 -5.86400 8.17300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2467 CA GLN 4 160 -1.83000 -7.64100 9.30100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2468 HA GLN 4 160 -2.33300 -7.88900 10.22600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2469 CB GLN 4 160 -1.89000 -8.88300 8.36400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2470 HB1 GLN 4 160 -2.94600 -9.22400 8.30300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2471 HB2 GLN 4 160 -1.32800 -9.71400 8.84900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2472 CG GLN 4 160 -1.30900 -8.70400 6.93500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2473 HG1 GLN 4 160 -1.12700 -9.70100 6.48100 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2474 HG2 GLN 4 160 -0.33400 -8.17400 6.97600 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2475 CD GLN 4 160 -2.19400 -7.92700 5.94600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2476 OE1 GLN 4 160 -1.68400 -7.20500 5.10500 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2477 NE2 GLN 4 160 -3.53200 -8.07700 6.04500 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2478 HE21 GLN 4 160 -4.06900 -7.52800 5.39000 HE21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2479 HE22 GLN 4 160 -3.93400 -8.53500 6.82100 HE22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2480 C GLN 4 160 -0.38400 -7.35300 9.67500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2481 O GLN 4 160 0.24400 -6.47600 9.09100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2482 N GLU 4 161 0.16600 -8.10100 10.66600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2483 HN GLU 4 161 -0.37600 -8.82400 11.08300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2484 CA GLU 4 161 1.48900 -7.96800 11.28500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2485 HA GLU 4 161 1.39200 -7.25000 12.08500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2486 CB GLU 4 161 1.88100 -9.32800 11.91900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2487 HB1 GLU 4 161 1.82100 -10.14100 11.16300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2488 HB2 GLU 4 161 1.12600 -9.56300 12.70500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2489 CG GLU 4 161 3.28600 -9.39000 12.57800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2490 HG1 GLU 4 161 3.44100 -8.51500 13.23800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2491 HG2 GLU 4 161 4.07800 -9.40400 11.79900 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2492 CD GLU 4 161 3.48000 -10.63400 13.45200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2493 OE1 GLU 4 161 2.46200 -11.24500 13.84000 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2494 OE2 GLU 4 161 4.65500 -10.93200 13.80100 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2495 C GLU 4 161 2.61100 -7.43700 10.40100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2496 O GLU 4 161 3.13600 -6.34400 10.61700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2497 N GLU 4 162 2.96300 -8.17600 9.34300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2498 HN GLU 4 162 2.59900 -9.09700 9.25100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2499 CA GLU 4 162 3.99500 -7.82600 8.39100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2500 HA GLU 4 162 4.91000 -7.67800 8.94600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2501 CB GLU 4 162 4.16000 -9.01500 7.41700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2502 HB1 GLU 4 162 4.87000 -8.74200 6.60400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2503 HB2 GLU 4 162 3.18400 -9.27600 6.95600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2504 CG GLU 4 162 4.75100 -10.24000 8.15700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2505 HG1 GLU 4 162 4.92600 -11.08200 7.45700 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2506 HG2 GLU 4 162 4.09200 -10.59200 8.97400 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2507 CD GLU 4 162 6.09500 -9.83200 8.75800 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2508 OE1 GLU 4 162 7.01000 -9.56800 7.93800 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2509 OE2 GLU 4 162 6.17800 -9.65100 10.00600 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2510 C GLU 4 162 3.78600 -6.52100 7.64500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2511 O GLU 4 162 4.68100 -5.68900 7.52400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2512 N THR 4 163 2.57200 -6.26500 7.14800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2513 HN THR 4 163 1.84200 -6.94000 7.21500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2514 CA THR 4 163 2.20600 -5.02300 6.47200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2515 HA THR 4 163 2.92600 -4.84400 5.68900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2516 CB THR 4 163 0.84000 -5.14000 5.82600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2517 HB THR 4 163 0.03300 -5.13800 6.59700 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2518 OG1 THR 4 163 0.80800 -6.36800 5.11500 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2519 HG1 THR 4 163 -0.13400 -6.51800 4.87300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2520 CG2 THR 4 163 0.60200 -4.03500 4.79300 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2521 HG21 THR 4 163 1.32400 -4.12700 3.95200 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2522 HG22 THR 4 163 0.69600 -3.02600 5.23600 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2523 HG23 THR 4 163 -0.41700 -4.13400 4.35600 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2524 C THR 4 163 2.26000 -3.83300 7.41300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2525 O THR 4 163 2.73000 -2.75300 7.05900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2526 N VAL 4 164 1.85700 -4.01600 8.68700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2527 HN VAL 4 164 1.47300 -4.90900 8.94700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2528 CA VAL 4 164 2.01000 -3.03900 9.76100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2529 HA VAL 4 164 1.55500 -2.11600 9.43400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2530 CB VAL 4 164 1.32900 -3.50600 11.04300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2531 HB VAL 4 164 1.76700 -4.47900 11.36800 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2532 CG1 VAL 4 164 1.48500 -2.48400 12.18600 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2533 HG11 VAL 4 164 1.09100 -1.49300 11.88600 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2534 HG12 VAL 4 164 2.54600 -2.36000 12.49300 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2535 HG13 VAL 4 164 0.92100 -2.83100 13.08000 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2536 CG2 VAL 4 164 -0.16400 -3.70400 10.75900 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2537 HG21 VAL 4 164 -0.34900 -4.40400 9.92400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2538 HG22 VAL 4 164 -0.62400 -2.73600 10.49200 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2539 HG23 VAL 4 164 -0.66600 -4.11500 11.66200 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2540 C VAL 4 164 3.46400 -2.71000 10.06800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2541 O VAL 4 164 3.82300 -1.55100 10.24800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2542 N ARG 4 165 4.34300 -3.72500 10.10800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2543 HN ARG 4 165 4.01800 -4.66900 10.01100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2544 CA ARG 4 165 5.77400 -3.55800 10.29400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2545 HA ARG 4 165 5.93700 -2.99600 11.20400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2546 CB ARG 4 165 6.43300 -4.94200 10.44300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2547 HB1 ARG 4 165 7.54000 -4.87100 10.34100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2548 HB2 ARG 4 165 6.06200 -5.62000 9.64200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2549 CG ARG 4 165 6.10900 -5.52900 11.82300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2550 HG1 ARG 4 165 5.02800 -5.37200 12.04500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2551 HG2 ARG 4 165 6.69800 -4.95500 12.57500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2552 CD ARG 4 165 6.40100 -7.01800 11.94900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2553 HD1 ARG 4 165 7.44300 -7.26900 11.64700 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2554 HD2 ARG 4 165 5.68200 -7.61900 11.34100 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2555 NE ARG 4 165 6.20900 -7.29400 13.40200 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2556 HE ARG 4 165 5.79200 -6.61200 13.98300 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2557 CZ ARG 4 165 6.38200 -8.51000 13.91900 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2558 NH1 ARG 4 165 6.75000 -9.54100 13.17500 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2559 HH11 ARG 4 165 6.77800 -9.42400 12.17900 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2560 HH12 ARG 4 165 6.15900 -10.34500 13.39700 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2561 NH2 ARG 4 165 6.03600 -8.74200 15.18300 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2562 HH21 ARG 4 165 5.86300 -9.71300 15.35500 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2563 HH22 ARG 4 165 5.52700 -8.06100 15.68200 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2564 C ARG 4 165 6.43100 -2.75100 9.19300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2565 O ARG 4 165 7.20100 -1.83400 9.46600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2566 N LYS 4 166 6.07800 -3.01200 7.92200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2567 HN LYS 4 166 5.49100 -3.79900 7.72400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2568 CA LYS 4 166 6.47000 -2.17900 6.79400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2569 HA LYS 4 166 7.55100 -2.15600 6.76100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2570 CB LYS 4 166 5.94800 -2.79600 5.47000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2571 HB1 LYS 4 166 6.22500 -2.13700 4.61500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2572 HB2 LYS 4 166 4.83800 -2.84900 5.50700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2573 CG LYS 4 166 6.52300 -4.20400 5.22800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2574 HG1 LYS 4 166 6.38400 -4.81600 6.14700 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2575 HG2 LYS 4 166 7.62000 -4.12800 5.06200 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2576 CD LYS 4 166 5.85800 -4.95900 4.06800 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2577 HD1 LYS 4 166 6.13700 -4.45500 3.11600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2578 HD2 LYS 4 166 4.75200 -4.87100 4.18000 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2579 CE LYS 4 166 6.25500 -6.43800 4.06600 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2580 HE1 LYS 4 166 5.90400 -6.93900 4.99600 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2581 HE2 LYS 4 166 7.36100 -6.54100 3.99900 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2582 NZ LYS 4 166 5.64900 -7.12800 2.90900 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2583 HZ1 LYS 4 166 5.96700 -6.66800 2.03500 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2584 HZ2 LYS 4 166 4.61200 -7.05900 2.97100 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2585 HZ3 LYS 4 166 5.93600 -8.12900 2.91300 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2586 C LYS 4 166 6.02400 -0.72200 6.96100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2587 O LYS 4 166 6.81900 0.20200 6.81800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2588 N ARG 4 167 4.75800 -0.48900 7.37300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2589 HN ARG 4 167 4.12600 -1.25600 7.46000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2590 CA ARG 4 167 4.25800 0.84300 7.68500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2591 HA ARG 4 167 4.37800 1.44100 6.79000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2592 CB ARG 4 167 2.76300 0.82600 8.09800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2593 HB1 ARG 4 167 2.48300 1.85800 8.40600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2594 HB2 ARG 4 167 2.62700 0.16000 8.97700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2595 CG ARG 4 167 1.82100 0.40600 6.96200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2596 HG1 ARG 4 167 1.69500 -0.69500 6.94500 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2597 HG2 ARG 4 167 2.30600 0.69000 5.99900 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2598 CD ARG 4 167 0.46100 1.09200 7.00800 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2599 HD1 ARG 4 167 -0.08400 0.96000 6.04300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2600 HD2 ARG 4 167 0.60400 2.18400 7.16900 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2601 NE ARG 4 167 -0.31800 0.51900 8.16500 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2602 HE ARG 4 167 -0.00600 0.66200 9.09100 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2603 CZ ARG 4 167 -1.20800 -0.47100 8.00000 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2604 NH1 ARG 4 167 -1.31100 -1.11300 6.85900 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2605 HH11 ARG 4 167 -0.77800 -0.86500 6.06400 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2606 HH12 ARG 4 167 -1.86000 -1.96000 6.81600 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2607 NH2 ARG 4 167 -2.01000 -0.81100 9.00400 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2608 HH21 ARG 4 167 -2.79500 -1.43600 8.77900 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2609 HH22 ARG 4 167 -1.60800 -0.94400 9.89100 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2610 C ARG 4 167 4.98200 1.59700 8.79800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2611 O ARG 4 167 5.05400 2.82700 8.76700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2612 N LEU 4 168 5.48600 0.90000 9.83200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2613 HN LEU 4 168 5.36500 -0.09200 9.87500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2614 CA LEU 4 168 6.28000 1.50900 10.88800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2615 HA LEU 4 168 5.79300 2.42600 11.17700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2616 CB LEU 4 168 6.39200 0.59900 12.13900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2617 HB1 LEU 4 168 7.42000 0.65000 12.56900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2618 HB2 LEU 4 168 6.21300 -0.45600 11.84000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2619 CG LEU 4 168 5.43400 0.97100 13.29400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2620 HG LEU 4 168 4.38400 0.94600 12.92500 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2621 CD1 LEU 4 168 5.59100 -0.04100 14.43600 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2622 HD11 LEU 4 168 6.65000 -0.03900 14.78600 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2623 HD12 LEU 4 168 5.31600 -1.06700 14.12400 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2624 HD13 LEU 4 168 4.97700 0.25600 15.31000 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2625 CD2 LEU 4 168 5.73100 2.36300 13.87200 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2626 HD21 LEU 4 168 5.69200 3.17100 13.11900 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2627 HD22 LEU 4 168 6.75300 2.36000 14.31400 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2628 HD23 LEU 4 168 5.04300 2.60400 14.70800 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2629 C LEU 4 168 7.65500 1.93400 10.38400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2630 O LEU 4 168 8.09300 3.05600 10.61500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2631 N VAL 4 169 8.35900 1.08300 9.61300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2632 HN VAL 4 169 8.00500 0.16800 9.42100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2633 CA VAL 4 169 9.64900 1.44000 9.02200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2634 HA VAL 4 169 10.30400 1.71300 9.83700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2635 CB VAL 4 169 10.28600 0.25800 8.29600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2636 HB VAL 4 169 9.62700 -0.06200 7.45500 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2637 CG1 VAL 4 169 11.67200 0.64900 7.74600 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2638 HG11 VAL 4 169 12.30600 1.06900 8.55600 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2639 HG12 VAL 4 169 11.58200 1.40100 6.93800 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2640 HG13 VAL 4 169 12.18300 -0.24200 7.32500 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2641 CG2 VAL 4 169 10.46300 -0.91800 9.27700 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2642 HG21 VAL 4 169 9.49500 -1.26600 9.68500 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2643 HG22 VAL 4 169 11.10900 -0.61800 10.13000 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2644 HG23 VAL 4 169 10.94200 -1.77500 8.75900 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2645 C VAL 4 169 9.57300 2.67400 8.11000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2646 O VAL 4 169 10.39700 3.59200 8.20800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2647 N GLU 4 170 8.53400 2.77000 7.25100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2648 HN GLU 4 170 7.92200 1.98700 7.11600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2649 CA GLU 4 170 8.21200 3.96400 6.47600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2650 HA GLU 4 170 9.05800 4.19900 5.84400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2651 CB GLU 4 170 6.96000 3.74100 5.59000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2652 HB1 GLU 4 170 6.71300 4.68000 5.04300 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2653 HB2 GLU 4 170 6.10200 3.49400 6.25200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2654 CG GLU 4 170 7.08500 2.59700 4.55000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2655 HG1 GLU 4 170 6.06600 2.26200 4.26700 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2656 HG2 GLU 4 170 7.62300 1.72700 4.97200 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2657 CD GLU 4 170 7.76400 2.98900 3.24100 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2658 OE1 GLU 4 170 7.08400 3.66400 2.42100 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2659 OE2 GLU 4 170 8.91800 2.54500 3.01500 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2660 C GLU 4 170 7.94200 5.18600 7.36100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2661 O GLU 4 170 8.44700 6.27800 7.12500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2662 N TYR 4 171 7.15700 5.01900 8.45400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2663 HN TYR 4 171 6.78000 4.11100 8.63600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2664 CA TYR 4 171 6.90600 6.05000 9.45400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2665 HA TYR 4 171 6.41100 6.86400 8.94500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2666 CB TYR 4 171 5.96700 5.50900 10.58300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2667 HB1 TYR 4 171 6.43600 4.63800 11.08400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2668 HB2 TYR 4 171 5.00800 5.17400 10.14100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2669 CG TYR 4 171 5.69000 6.54600 11.64000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2670 CD1 TYR 4 171 4.79200 7.59100 11.38700 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2671 HD1 TYR 4 171 4.24900 7.61100 10.45500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2672 CE1 TYR 4 171 4.68200 8.66100 12.28700 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2673 HE1 TYR 4 171 4.02900 9.49300 12.07400 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2674 CZ TYR 4 171 5.44900 8.67600 13.45500 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2675 OH TYR 4 171 5.33500 9.77800 14.32000 OH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2676 HH TYR 4 171 6.00500 9.68600 15.01000 HH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2677 CD2 TYR 4 171 6.42300 6.54500 12.84000 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2678 HD2 TYR 4 171 7.12600 5.74400 13.04400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2679 CE2 TYR 4 171 6.31100 7.61300 13.74300 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2680 HE2 TYR 4 171 6.90700 7.61000 14.64500 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2681 C TYR 4 171 8.19300 6.63700 10.04000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2682 O TYR 4 171 8.36800 7.85700 10.06200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2683 N HSD 4 172 9.12400 5.79100 10.50800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2684 HN HSD 4 172 8.92300 4.80400 10.51100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2685 CA HSD 4 172 10.39500 6.21700 11.07700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2686 HA HSD 4 172 10.17600 6.90600 11.87900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2687 CB HSD 4 172 11.17600 5.02700 11.65900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2688 HB1 HSD 4 172 12.19500 5.32100 11.98600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2689 HB2 HSD 4 172 11.26400 4.22700 10.88900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2690 ND1 HSD 4 172 10.19900 5.14400 14.01500 ND1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2691 HD1 HSD 4 172 10.59900 6.00500 14.32100 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2692 CG HSD 4 172 10.44700 4.47300 12.83200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2693 CE1 HSD 4 172 9.37400 4.35300 14.74700 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2694 HE1 HSD 4 172 9.02700 4.56900 15.76400 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2695 NE2 HSD 4 172 9.07400 3.25600 14.09200 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2696 CD2 HSD 4 172 9.76500 3.30700 12.91700 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2697 HD2 HSD 4 172 9.72300 2.46000 12.24800 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2698 C HSD 4 172 11.30700 6.96600 10.12900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2699 O HSD 4 172 11.91600 7.96000 10.51000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2700 N GLN 4 173 11.42300 6.52300 8.86600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2701 HN GLN 4 173 10.94500 5.69400 8.57000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2702 CA GLN 4 173 12.22900 7.22400 7.88300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2703 HA GLN 4 173 13.17400 7.49900 8.33300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2704 CB GLN 4 173 12.49600 6.31000 6.66200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2705 HB1 GLN 4 173 13.05900 6.88600 5.89000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2706 HB2 GLN 4 173 11.52200 6.00900 6.21500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2707 CG GLN 4 173 13.31400 5.04200 6.99900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2708 HG1 GLN 4 173 12.83300 4.45400 7.80700 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2709 HG2 GLN 4 173 14.33800 5.32000 7.32500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2710 CD GLN 4 173 13.45200 4.15400 5.76100 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2711 OE1 GLN 4 173 14.47800 4.13100 5.09400 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2712 NE2 GLN 4 173 12.37100 3.40000 5.45100 NE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2713 HE21 GLN 4 173 12.38600 2.91200 4.58200 HE21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2714 HE22 GLN 4 173 11.56700 3.41900 6.03400 HE22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2715 C GLN 4 173 11.57700 8.51800 7.39700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2716 O GLN 4 173 12.19000 9.58400 7.37400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2717 N MET 4 174 10.30500 8.44300 6.97400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2718 HN MET 4 174 9.80000 7.57700 7.04800 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2719 CA MET 4 174 9.66200 9.48200 6.19500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2720 HA MET 4 174 10.41600 10.08100 5.70000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2721 CB MET 4 174 8.75700 8.81800 5.13200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2722 HB1 MET 4 174 8.25200 9.59900 4.52500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2723 HB2 MET 4 174 7.96100 8.23300 5.64400 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2724 CG MET 4 174 9.50600 7.85200 4.18800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2725 HG1 MET 4 174 8.78000 7.43900 3.45400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2726 HG2 MET 4 174 9.86200 6.98000 4.78000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2727 SD MET 4 174 10.91500 8.58700 3.30100 SD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2728 CE MET 4 174 9.95900 9.84600 2.40800 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2729 HE1 MET 4 174 9.63600 10.66200 3.08700 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2730 HE2 MET 4 174 9.05200 9.39900 1.94600 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2731 HE3 MET 4 174 10.56600 10.29900 1.59700 HE3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2732 C MET 4 174 8.81100 10.44100 7.00700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2733 O MET 4 174 8.82600 11.65300 6.79900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2734 N THR 4 175 7.99800 9.91800 7.94300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2735 HN THR 4 175 8.04300 8.93700 8.13200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2736 CA THR 4 175 6.98800 10.70900 8.64600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2737 HA THR 4 175 6.70000 11.53800 8.01600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2738 CB THR 4 175 5.72500 9.92000 8.97200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2739 HB THR 4 175 5.95600 9.17800 9.76800 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2740 OG1 THR 4 175 5.24500 9.21900 7.83300 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2741 HG1 THR 4 175 5.40200 9.83600 7.09300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2742 CG2 THR 4 175 4.57300 10.84000 9.39700 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2743 HG21 THR 4 175 4.35500 11.57300 8.59100 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2744 HG22 THR 4 175 4.82500 11.40500 10.31800 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2745 HG23 THR 4 175 3.65900 10.24400 9.58900 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2746 C THR 4 175 7.51600 11.32300 9.92600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2747 O THR 4 175 7.21100 12.46600 10.24800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2748 N ALA 4 176 8.35200 10.59100 10.69000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2749 HN ALA 4 176 8.56300 9.64400 10.42700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2750 CA ALA 4 176 8.99300 11.06000 11.91200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2751 HA ALA 4 176 8.20500 11.15200 12.64800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2752 CB ALA 4 176 9.97600 9.99000 12.42900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2753 HB1 ALA 4 176 10.81300 9.83800 11.71500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2754 HB2 ALA 4 176 9.45100 9.02000 12.55400 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2755 HB3 ALA 4 176 10.40300 10.28600 13.41100 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2756 C ALA 4 176 9.67000 12.44500 11.88000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2757 O ALA 4 176 9.53200 13.16600 12.87300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2758 N PRO 4 177 10.35600 12.93700 10.83400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2759 CD PRO 4 177 10.89200 12.13600 9.72500 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2760 HD1 PRO 4 177 10.14200 12.13300 8.90400 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2761 HD2 PRO 4 177 11.13500 11.09000 10.01400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2762 CA PRO 4 177 10.91800 14.28900 10.83800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2763 HA PRO 4 177 11.53900 14.38000 11.71800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2764 CB PRO 4 177 11.72500 14.34500 9.52700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2765 HB1 PRO 4 177 12.59500 15.02900 9.60200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2766 HB2 PRO 4 177 11.07500 14.67000 8.68300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2767 CG PRO 4 177 12.13600 12.89400 9.28000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2768 HG1 PRO 4 177 12.39600 12.68500 8.22100 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2769 HG2 PRO 4 177 12.99400 12.61400 9.93100 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2770 C PRO 4 177 9.88800 15.41500 10.90200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2771 O PRO 4 177 10.27000 16.55900 11.14600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2772 N LEU 4 178 8.57900 15.13700 10.72200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2773 HN LEU 4 178 8.28300 14.20500 10.50600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2774 CA LEU 4 178 7.52700 16.13500 10.83600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2775 HA LEU 4 178 7.83400 16.99400 10.26300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2776 CB LEU 4 178 6.18400 15.61900 10.27300 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2777 HB1 LEU 4 178 5.36600 16.31800 10.56400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2778 HB2 LEU 4 178 5.95500 14.63000 10.72500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2779 CG LEU 4 178 6.14300 15.49800 8.73800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2780 HG LEU 4 178 6.93200 14.78000 8.40700 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2781 CD1 LEU 4 178 4.78200 14.95100 8.29700 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2782 HD11 LEU 4 178 3.96500 15.62000 8.64400 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2783 HD12 LEU 4 178 4.61000 13.93800 8.71500 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2784 HD13 LEU 4 178 4.73100 14.89600 7.19000 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2785 CD2 LEU 4 178 6.39400 16.84700 8.04800 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2786 HD21 LEU 4 178 7.44100 17.18600 8.18400 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2787 HD22 LEU 4 178 5.71500 17.62700 8.45200 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2788 HD23 LEU 4 178 6.20800 16.76200 6.95600 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2789 C LEU 4 178 7.31000 16.65100 12.25300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2790 O LEU 4 178 6.85300 17.77400 12.45300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2791 N ILE 4 179 7.68600 15.87200 13.28200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2792 HN ILE 4 179 8.03500 14.95200 13.11000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2793 CA ILE 4 179 7.66700 16.29000 14.68200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2794 HA ILE 4 179 6.66600 16.61200 14.94300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2795 CB ILE 4 179 8.06400 15.11100 15.56700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2796 HB ILE 4 179 9.01900 14.68000 15.18700 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2797 CG2 ILE 4 179 8.27700 15.55300 17.03400 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2798 HG21 ILE 4 179 7.36000 16.03500 17.43400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2799 HG22 ILE 4 179 9.12000 16.26300 17.14700 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2800 HG23 ILE 4 179 8.48700 14.67400 17.68000 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2801 CG1 ILE 4 179 6.97700 14.01200 15.47100 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2802 HG11 ILE 4 179 6.66900 13.86300 14.41400 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2803 HG12 ILE 4 179 6.07800 14.35700 16.03400 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2804 CD ILE 4 179 7.43300 12.65900 16.02600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2805 HD1 ILE 4 179 7.59800 12.72500 17.12400 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2806 HD2 ILE 4 179 8.37600 12.33400 15.53900 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2807 HD3 ILE 4 179 6.65200 11.88900 15.85100 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2808 C ILE 4 179 8.58800 17.48600 14.90000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2809 O ILE 4 179 8.20100 18.53400 15.41700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2810 N GLY 4 180 9.84500 17.37900 14.41500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2811 HN GLY 4 180 10.11300 16.51800 13.99400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2812 CA GLY 4 180 10.82000 18.46700 14.44300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2813 HA1 GLY 4 180 11.75700 18.08100 14.07500 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2814 HA2 GLY 4 180 10.88400 18.84000 15.45600 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2815 C GLY 4 180 10.45200 19.63800 13.56900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2816 O GLY 4 180 10.73100 20.78200 13.90700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2817 N TYR 4 181 9.79200 19.38200 12.42500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2818 HN TYR 4 181 9.63900 18.43200 12.15900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2819 CA TYR 4 181 9.22800 20.39300 11.54000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2820 HA TYR 4 181 10.03200 21.03500 11.20700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2821 CB TYR 4 181 8.59100 19.66600 10.32000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2822 HB1 TYR 4 181 7.67100 19.13000 10.62500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2823 HB2 TYR 4 181 9.31100 18.90800 9.94000 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2824 CG TYR 4 181 8.21000 20.54900 9.16500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2825 CD1 TYR 4 181 7.02500 21.30600 9.20500 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2826 HD1 TYR 4 181 6.41300 21.31100 10.09400 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2827 CE1 TYR 4 181 6.60200 22.02400 8.08100 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2828 HE1 TYR 4 181 5.68600 22.59300 8.10700 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2829 CZ TYR 4 181 7.34100 21.96200 6.89800 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2830 OH TYR 4 181 6.84700 22.60200 5.75600 OH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2831 HH TYR 4 181 7.46000 22.40900 4.99500 HH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2832 CD2 TYR 4 181 8.96400 20.53100 7.97800 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2833 HD2 TYR 4 181 9.86500 19.94200 7.91900 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2834 CE2 TYR 4 181 8.52500 21.22600 6.84300 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2835 HE2 TYR 4 181 9.08100 21.17700 5.91400 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2836 C TYR 4 181 8.20600 21.28200 12.25500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2837 O TYR 4 181 8.35300 22.49800 12.33300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2838 N TYR 4 182 7.14100 20.69500 12.82700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2839 HN TYR 4 182 7.02100 19.70000 12.78100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2840 CA TYR 4 182 6.07600 21.46300 13.44800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2841 HA TYR 4 182 5.92200 22.36000 12.86200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2842 CB TYR 4 182 4.76900 20.65400 13.49400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2843 HB1 TYR 4 182 4.01200 21.15200 14.13400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2844 HB2 TYR 4 182 4.96600 19.63100 13.87700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2845 CG TYR 4 182 4.20700 20.56900 12.11100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2846 CD1 TYR 4 182 3.76600 21.73600 11.46400 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2847 HD1 TYR 4 182 3.78700 22.68300 11.98500 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2848 CE1 TYR 4 182 3.33800 21.68900 10.13300 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2849 HE1 TYR 4 182 3.02600 22.59400 9.63500 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2850 CZ TYR 4 182 3.33000 20.47000 9.45300 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2851 OH TYR 4 182 2.93300 20.43600 8.11000 OH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2852 HH TYR 4 182 3.04300 21.31600 7.74300 HH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2853 CD2 TYR 4 182 4.16600 19.34600 11.42800 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2854 HD2 TYR 4 182 4.49900 18.44600 11.92300 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2855 CE2 TYR 4 182 3.72900 19.29400 10.09800 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2856 HE2 TYR 4 182 3.72700 18.35700 9.56300 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2857 C TYR 4 182 6.39400 21.98600 14.83200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2858 O TYR 4 182 5.82400 22.99300 15.25100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2859 N SER 4 183 7.35700 21.37500 15.55000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2860 HN SER 4 183 7.72000 20.48800 15.26200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2861 CA SER 4 183 7.97000 21.98500 16.73200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2862 HA SER 4 183 7.19600 22.18400 17.46000 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2863 CB SER 4 183 9.05500 21.09400 17.38800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2864 HB1 SER 4 183 9.49800 21.62300 18.26500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2865 HB2 SER 4 183 9.87500 20.88100 16.66800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2866 OG SER 4 183 8.48500 19.86500 17.84200 OG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2867 HG1 SER 4 183 8.25400 19.33700 17.05800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2868 C SER 4 183 8.60400 23.31800 16.37500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2869 O SER 4 183 8.36200 24.33500 17.01100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2870 N LYS 4 184 9.34500 23.34900 15.24900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2871 HN LYS 4 184 9.52200 22.50600 14.74700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2872 CA LYS 4 184 9.94200 24.54900 14.69900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2873 HA LYS 4 184 10.56700 24.96800 15.47900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2874 CB LYS 4 184 10.81800 24.16300 13.48700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2875 HB1 LYS 4 184 10.26800 24.31500 12.53100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2876 HB2 LYS 4 184 11.05300 23.07900 13.54800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2877 CG LYS 4 184 12.13500 24.92800 13.49200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2878 HG1 LYS 4 184 12.63700 24.70900 14.46700 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2879 HG2 LYS 4 184 11.89300 26.01600 13.46500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2880 CD LYS 4 184 13.03300 24.53700 12.31400 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2881 HD1 LYS 4 184 12.40400 24.47000 11.39400 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2882 HD2 LYS 4 184 13.45200 23.52000 12.49200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2883 CE LYS 4 184 14.13700 25.56100 12.08100 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2884 HE1 LYS 4 184 13.68700 26.52500 11.75100 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2885 HE2 LYS 4 184 14.85900 25.21200 11.31300 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2886 NZ LYS 4 184 14.84000 25.79100 13.36200 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2887 HZ1 LYS 4 184 15.30000 24.91400 13.67700 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2888 HZ2 LYS 4 184 14.13200 26.04700 14.08900 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2889 HZ3 LYS 4 184 15.53600 26.55500 13.28000 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2890 C LYS 4 184 8.95400 25.64000 14.27900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2891 O LYS 4 184 9.19000 26.83200 14.47500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2892 N GLU 4 185 7.80100 25.25900 13.69100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2893 HN GLU 4 185 7.67600 24.30300 13.43300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2894 CA GLU 4 185 6.71500 26.18500 13.39800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2895 HA GLU 4 185 7.12300 27.01900 12.84200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2896 CB GLU 4 185 5.59000 25.52600 12.55500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2897 HB1 GLU 4 185 4.78600 26.27700 12.37200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2898 HB2 GLU 4 185 5.14600 24.69800 13.15200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2899 CG GLU 4 185 6.02300 24.94600 11.18100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2900 HG1 GLU 4 185 5.15700 24.42100 10.72600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2901 HG2 GLU 4 185 6.83800 24.20600 11.31500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2902 CD GLU 4 185 6.49400 25.96700 10.15800 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2903 OE1 GLU 4 185 5.72100 26.88200 9.76300 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2904 OE2 GLU 4 185 7.62400 25.80800 9.62700 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2905 C GLU 4 185 6.08500 26.76200 14.66900 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2906 O GLU 4 185 5.75100 27.94000 14.73200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2907 N ALA 4 186 5.92500 25.94400 15.73100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2908 HN ALA 4 186 6.18000 24.97800 15.66700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2909 CA ALA 4 186 5.42000 26.38200 17.02100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2910 HA ALA 4 186 4.52900 26.96800 16.84800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2911 CB ALA 4 186 5.04900 25.15500 17.87400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2912 HB1 ALA 4 186 5.94800 24.53200 18.07500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2913 HB2 ALA 4 186 4.30800 24.53800 17.32600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2914 HB3 ALA 4 186 4.60800 25.47300 18.84200 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2915 C ALA 4 186 6.38100 27.28800 17.78800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2916 O ALA 4 186 5.95000 28.24100 18.43600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2917 N GLU 4 187 7.70100 27.03100 17.69500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2918 HN GLU 4 187 8.00600 26.16700 17.28300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2919 CA GLU 4 187 8.77500 27.91100 18.14100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2920 HA GLU 4 187 8.66500 28.08700 19.20100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2921 CB GLU 4 187 10.14900 27.25800 17.83900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2922 HB1 GLU 4 187 10.95200 28.02800 17.79500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2923 HB2 GLU 4 187 10.08900 26.78200 16.83700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2924 CG GLU 4 187 10.61800 26.19200 18.85900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2925 HG1 GLU 4 187 9.79200 25.49200 19.10000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2926 HG2 GLU 4 187 10.94600 26.67900 19.79800 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2927 CD GLU 4 187 11.78300 25.36500 18.30600 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2928 OE1 GLU 4 187 12.61100 25.90600 17.51700 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2929 OE2 GLU 4 187 11.84200 24.15500 18.63900 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2930 C GLU 4 187 8.74500 29.28100 17.46300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2931 O GLU 4 187 8.93000 30.31500 18.10100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2932 N ALA 4 188 8.49600 29.32200 16.13800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2933 HN ALA 4 188 8.43300 28.46700 15.62400 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2934 CA ALA 4 188 8.30600 30.55800 15.40000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2935 HA ALA 4 188 9.11400 31.23100 15.65100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2936 CB ALA 4 188 8.33600 30.25300 13.88700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2937 HB1 ALA 4 188 7.50400 29.57400 13.60800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2938 HB2 ALA 4 188 9.29400 29.76000 13.62100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2939 HB3 ALA 4 188 8.23700 31.19100 13.29900 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2940 C ALA 4 188 7.00800 31.28600 15.76000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2941 O ALA 4 188 6.95300 32.51500 15.79800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2942 N GLY 4 189 5.93600 30.52100 16.04500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2943 HN GLY 4 189 6.05300 29.52800 16.01000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2944 CA GLY 4 189 4.65100 31.04200 16.50300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2945 HA1 GLY 4 189 4.70900 32.11400 16.62600 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2946 HA2 GLY 4 189 4.41300 30.52800 17.42200 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2947 C GLY 4 189 3.52700 30.77800 15.54500 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2948 O GLY 4 189 2.39200 31.19400 15.76900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2949 N ASN 4 190 3.79900 30.05400 14.44900 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2950 HN ASN 4 190 4.73000 29.70500 14.33500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2951 CA ASN 4 190 2.87100 29.83200 13.35300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2952 HA ASN 4 190 2.20500 30.68400 13.27600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2953 CB ASN 4 190 3.63000 29.63000 12.01100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2954 HB1 ASN 4 190 2.92100 29.30500 11.22000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2955 HB2 ASN 4 190 4.40900 28.84800 12.12800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2956 CG ASN 4 190 4.31600 30.91900 11.56600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2957 OD1 ASN 4 190 5.11500 31.53900 12.24600 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2958 ND2 ASN 4 190 4.00600 31.34700 10.31400 ND2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2959 HD21 ASN 4 190 4.43600 32.20300 10.04200 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2960 HD22 ASN 4 190 3.37200 30.82900 9.75600 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2961 C ASN 4 190 1.97400 28.61900 13.57100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2962 O ASN 4 190 1.20700 28.23800 12.69200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2963 N THR 4 191 2.04700 27.98000 14.75300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2964 HN THR 4 191 2.66400 28.31600 15.46100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2965 CA THR 4 191 1.12700 26.91800 15.12500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2966 HA THR 4 191 0.12700 27.28600 14.93700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2967 CB THR 4 191 1.32400 25.61100 14.35200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2968 HB THR 4 191 1.56100 25.86700 13.29200 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2969 OG1 THR 4 191 0.12700 24.84900 14.35400 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2970 HG1 THR 4 191 -0.49900 25.37900 13.82600 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2971 CG2 THR 4 191 2.47000 24.73600 14.89400 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2972 HG21 THR 4 191 2.20600 24.28500 15.87300 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2973 HG22 THR 4 191 3.39200 25.33900 15.01500 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2974 HG23 THR 4 191 2.68300 23.90600 14.19000 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2975 C THR 4 191 1.23200 26.67200 16.61400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2976 O THR 4 191 2.09200 27.22300 17.29400 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2977 N LYS 4 192 0.35500 25.83000 17.18400 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2978 HN LYS 4 192 -0.39600 25.45500 16.63500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2979 CA LYS 4 192 0.45000 25.39600 18.55800 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2980 HA LYS 4 192 1.29700 25.87200 19.03300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2981 CB LYS 4 192 -0.83200 25.79000 19.31700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2982 HB1 LYS 4 192 -1.66300 25.08800 19.08400 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2983 HB2 LYS 4 192 -1.14200 26.77400 18.89200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2984 CG LYS 4 192 -0.65500 25.96300 20.83100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2985 HG1 LYS 4 192 0.39200 26.28600 21.03800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2986 HG2 LYS 4 192 -0.82300 24.98900 21.34400 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2987 CD LYS 4 192 -1.62200 27.04600 21.33000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2988 HD1 LYS 4 192 -2.66200 26.71000 21.10700 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2989 HD2 LYS 4 192 -1.42300 27.95400 20.70900 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2990 CE LYS 4 192 -1.47600 27.39600 22.80600 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2991 HE1 LYS 4 192 -0.42500 27.68100 23.03900 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2992 HE2 LYS 4 192 -1.77700 26.54200 23.45100 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2993 NZ LYS 4 192 -2.35100 28.55100 23.10200 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2994 HZ1 LYS 4 192 -3.33500 28.29800 22.86700 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2995 HZ2 LYS 4 192 -2.06200 29.35400 22.50500 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2996 HZ3 LYS 4 192 -2.28500 28.81600 24.10400 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2997 C LYS 4 192 0.68200 23.90000 18.61200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2998 O LYS 4 192 -0.12800 23.10200 18.15000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 2999 N TYR 4 193 1.82300 23.46600 19.17100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3000 HN TYR 4 193 2.48400 24.08900 19.57200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3001 CA TYR 4 193 2.17100 22.06100 19.22000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3002 HA TYR 4 193 1.63300 21.52400 18.44900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3003 CB TYR 4 193 3.69600 21.89900 18.98700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3004 HB1 TYR 4 193 4.28700 22.14100 19.89600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3005 HB2 TYR 4 193 4.01300 22.58900 18.17800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3006 CG TYR 4 193 4.03800 20.51400 18.52600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3007 CD1 TYR 4 193 4.31200 19.48500 19.44200 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3008 HD1 TYR 4 193 4.29000 19.68500 20.50200 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3009 CE1 TYR 4 193 4.61400 18.19400 18.98400 CE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3010 HE1 TYR 4 193 4.82400 17.40400 19.69000 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3011 CZ TYR 4 193 4.64700 17.93300 17.60900 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3012 OH TYR 4 193 4.94300 16.65900 17.10300 OH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3013 HH TYR 4 193 5.14300 16.07700 17.88200 HH 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3014 CD2 TYR 4 193 4.07800 20.23700 17.15200 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3015 HD2 TYR 4 193 3.87800 21.02700 16.44400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3016 CE2 TYR 4 193 4.37700 18.94800 16.69800 CE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3017 HE2 TYR 4 193 4.40200 18.71500 15.64800 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3018 C TYR 4 193 1.76900 21.47600 20.56300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3019 O TYR 4 193 2.01800 22.06700 21.61300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3020 N ALA 4 194 1.13300 20.29500 20.56800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3021 HN ALA 4 194 0.86300 19.84200 19.71200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3022 CA ALA 4 194 0.91900 19.56800 21.79300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3023 HA ALA 4 194 1.71000 19.81300 22.49200 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3024 CB ALA 4 194 -0.44000 19.89900 22.43600 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3025 HB1 ALA 4 194 -1.26900 19.61900 21.75500 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3026 HB2 ALA 4 194 -0.50300 20.98900 22.63600 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3027 HB3 ALA 4 194 -0.57000 19.35600 23.39600 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3028 C ALA 4 194 1.03500 18.08200 21.54100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3029 O ALA 4 194 0.71400 17.56500 20.47600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3030 N LYS 4 195 1.52500 17.36200 22.55300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3031 HN LYS 4 195 1.74800 17.78300 23.42300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3032 CA LYS 4 195 1.74100 15.94300 22.50200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3033 HA LYS 4 195 1.49000 15.53700 21.53300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3034 CB LYS 4 195 3.22200 15.69400 22.83200 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3035 HB1 LYS 4 195 3.43900 16.11200 23.84000 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3036 HB2 LYS 4 195 3.84000 16.25400 22.09100 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3037 CG LYS 4 195 3.68400 14.24200 22.79500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3038 HG1 LYS 4 195 3.64100 13.85200 21.74900 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3039 HG2 LYS 4 195 3.02500 13.59100 23.41500 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3040 CD LYS 4 195 5.12800 14.16200 23.30900 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3041 HD1 LYS 4 195 5.14000 14.52900 24.35900 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3042 HD2 LYS 4 195 5.76700 14.82000 22.67800 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3043 CE LYS 4 195 5.62500 12.73200 23.23700 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3044 HE1 LYS 4 195 5.68900 12.36800 22.18700 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3045 HE2 LYS 4 195 4.89800 12.11500 23.80900 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3046 NZ LYS 4 195 6.93500 12.53500 23.86900 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3047 HZ1 LYS 4 195 6.87400 12.79300 24.87000 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3048 HZ2 LYS 4 195 7.64200 13.09400 23.35600 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3049 HZ3 LYS 4 195 7.12000 11.50500 23.78300 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3050 C LYS 4 195 0.84300 15.30500 23.53600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3051 O LYS 4 195 0.76600 15.77400 24.67100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3052 N VAL 4 196 0.12000 14.24000 23.16000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3053 HN VAL 4 196 0.20300 13.87000 22.22700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3054 CA VAL 4 196 -0.73600 13.50500 24.06700 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3055 HA VAL 4 196 -0.73000 13.98200 25.03600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3056 CB VAL 4 196 -2.20100 13.42100 23.62100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3057 HB VAL 4 196 -2.79800 12.95000 24.43900 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3058 CG1 VAL 4 196 -2.73200 14.84900 23.39300 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3059 HG11 VAL 4 196 -2.23200 15.31100 22.51400 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3060 HG12 VAL 4 196 -2.54300 15.48600 24.28200 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3061 HG13 VAL 4 196 -3.82400 14.82100 23.19700 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3062 CG2 VAL 4 196 -2.39000 12.57900 22.34400 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3063 HG21 VAL 4 196 -2.07200 11.52600 22.50200 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3064 HG22 VAL 4 196 -1.80600 13.00600 21.50300 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3065 HG23 VAL 4 196 -3.46000 12.57200 22.05100 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3066 C VAL 4 196 -0.16200 12.12300 24.27100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3067 O VAL 4 196 0.45800 11.54100 23.38100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3068 N ASP 4 197 -0.38100 11.55200 25.46800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3069 HN ASP 4 197 -0.86300 12.02900 26.19100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3070 CA ASP 4 197 -0.12300 10.15800 25.73600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3071 HA ASP 4 197 0.81100 9.86000 25.27300 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3072 CB ASP 4 197 -0.03000 9.95200 27.27000 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3073 HB1 ASP 4 197 -0.96900 10.28200 27.75700 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3074 HB2 ASP 4 197 0.81300 10.55200 27.66900 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3075 CG ASP 4 197 0.20800 8.51400 27.69400 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3076 OD1 ASP 4 197 0.22300 7.59900 26.83000 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3077 OD2 ASP 4 197 0.32500 8.31800 28.92500 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3078 C ASP 4 197 -1.25100 9.35800 25.09400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3079 O ASP 4 197 -2.42000 9.44800 25.47100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3080 N GLY 4 198 -0.91800 8.57300 24.05800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3081 HN GLY 4 198 0.04800 8.50400 23.77500 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3082 CA GLY 4 198 -1.88900 7.77500 23.34300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3083 HA1 GLY 4 198 -1.53200 7.68100 22.33000 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3084 HA2 GLY 4 198 -2.86500 8.23700 23.40400 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3085 C GLY 4 198 -2.00700 6.38900 23.90300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3086 O GLY 4 198 -2.65900 5.53800 23.29800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3087 N THR 4 199 -1.36700 6.10100 25.05800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3088 HN THR 4 199 -0.79800 6.79800 25.52700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3089 CA THR 4 199 -1.47200 4.81600 25.74600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3090 HA THR 4 199 -1.64100 4.05700 25.00400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3091 CB THR 4 199 -0.23600 4.36100 26.51800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3092 HB THR 4 199 -0.39200 3.30600 26.85300 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3093 OG1 THR 4 199 0.06500 5.11400 27.67900 OG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3094 HG1 THR 4 199 0.21400 6.06100 27.41800 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3095 CG2 THR 4 199 0.97900 4.40700 25.59300 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3096 HG21 THR 4 199 1.20500 5.45600 25.29700 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3097 HG22 THR 4 199 0.79200 3.80800 24.68000 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3098 HG23 THR 4 199 1.87000 4.00200 26.11900 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3099 C THR 4 199 -2.66000 4.75500 26.66400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3100 O THR 4 199 -3.18800 3.67000 26.91000 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3101 N LYS 4 200 -3.12400 5.92400 27.14200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3102 HN LYS 4 200 -2.61900 6.76200 26.94200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3103 CA LYS 4 200 -4.28300 6.07700 27.99200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3104 HA LYS 4 200 -4.05300 5.57900 28.92100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3105 CB LYS 4 200 -4.53800 7.57600 28.25500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3106 HB1 LYS 4 200 -5.53500 7.72200 28.73200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3107 HB2 LYS 4 200 -4.55200 8.11800 27.28500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3108 CG LYS 4 200 -3.52100 8.25400 29.17100 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3109 HG1 LYS 4 200 -2.51300 8.27500 28.69900 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3110 HG2 LYS 4 200 -3.44400 7.68800 30.12800 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3111 CD LYS 4 200 -4.02200 9.66800 29.46200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3112 HD1 LYS 4 200 -5.00800 9.55800 29.97300 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3113 HD2 LYS 4 200 -4.19400 10.19600 28.49300 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3114 CE LYS 4 200 -3.09800 10.49300 30.33800 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3115 HE1 LYS 4 200 -2.15900 10.74600 29.79900 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3116 HE2 LYS 4 200 -2.86000 9.96400 31.28700 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3117 NZ LYS 4 200 -3.82200 11.72500 30.65900 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3118 HZ1 LYS 4 200 -4.68000 11.49900 31.19600 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3119 HZ2 LYS 4 200 -4.15200 12.15400 29.73800 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3120 HZ3 LYS 4 200 -3.24000 12.43200 31.12600 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3121 C LYS 4 200 -5.58700 5.50600 27.42100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3122 O LYS 4 200 -5.70500 5.23900 26.21900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3123 N PRO 4 201 -6.62700 5.33800 28.23500 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3124 CD PRO 4 201 -6.52700 5.16600 29.69200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3125 HD1 PRO 4 201 -6.55500 6.16400 30.18900 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3126 HD2 PRO 4 201 -5.60500 4.62200 29.99400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3127 CA PRO 4 201 -7.94400 4.98600 27.73100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3128 HA PRO 4 201 -7.84800 4.06200 27.18100 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3129 CB PRO 4 201 -8.78300 4.85400 29.01500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3130 HB1 PRO 4 201 -9.64200 4.16600 28.90100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3131 HB2 PRO 4 201 -9.14000 5.85400 29.35500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3132 CG PRO 4 201 -7.77300 4.36300 30.05500 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3133 HG1 PRO 4 201 -8.09300 4.56500 31.10100 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3134 HG2 PRO 4 201 -7.56900 3.27900 29.92300 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3135 C PRO 4 201 -8.51700 6.04100 26.79700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3136 O PRO 4 201 -8.27500 7.23000 26.97700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3137 N VAL 4 202 -9.31400 5.63200 25.79300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3138 HN VAL 4 202 -9.44800 4.65700 25.66700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3139 CA VAL 4 202 -9.88700 6.48400 24.75000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3140 HA VAL 4 202 -9.07200 6.86600 24.14900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3141 CB VAL 4 202 -10.78500 5.61200 23.86700 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3142 HB VAL 4 202 -11.49900 5.04800 24.51000 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3143 CG1 VAL 4 202 -11.59300 6.43600 22.84900 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3144 HG11 VAL 4 202 -10.91500 7.07400 22.24400 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3145 HG12 VAL 4 202 -12.34200 7.08600 23.34500 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3146 HG13 VAL 4 202 -12.13300 5.75800 22.15200 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3147 CG2 VAL 4 202 -9.89900 4.59900 23.10900 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3148 HG21 VAL 4 202 -9.32800 3.94000 23.79400 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3149 HG22 VAL 4 202 -9.17700 5.14000 22.45900 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3150 HG23 VAL 4 202 -10.53000 3.95900 22.45500 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3151 C VAL 4 202 -10.62500 7.71800 25.28700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3152 O VAL 4 202 -10.49900 8.83800 24.79600 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3153 N ALA 4 203 -11.39000 7.55600 26.38300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3154 HN ALA 4 203 -11.46000 6.65800 26.79900 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3155 CA ALA 4 203 -12.06400 8.65200 27.05000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3156 HA ALA 4 203 -12.58300 9.23100 26.29800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3157 CB ALA 4 203 -13.09400 8.07600 28.03800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3158 HB1 ALA 4 203 -12.58600 7.49500 28.83800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3159 HB2 ALA 4 203 -13.79900 7.40400 27.50500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3160 HB3 ALA 4 203 -13.67700 8.89400 28.51200 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3161 C ALA 4 203 -11.13000 9.62800 27.77600 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3162 O ALA 4 203 -11.41900 10.81900 27.88300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3163 N GLU 4 204 -9.96900 9.16100 28.26200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3164 HN GLU 4 204 -9.69200 8.21200 28.13100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3165 CA GLU 4 204 -8.96100 10.00200 28.87600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3166 HA GLU 4 204 -9.44400 10.73700 29.50400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3167 CB GLU 4 204 -8.01400 9.17300 29.75500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3168 HB1 GLU 4 204 -7.05500 9.72200 29.88800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3169 HB2 GLU 4 204 -7.77700 8.20400 29.26300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3170 CG GLU 4 204 -8.57700 8.91700 31.16700 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3171 HG1 GLU 4 204 -9.48500 8.28200 31.13900 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3172 HG2 GLU 4 204 -8.81700 9.87500 31.67000 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3173 CD GLU 4 204 -7.52100 8.23000 32.01700 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3174 OE1 GLU 4 204 -6.43700 8.85300 32.19000 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3175 OE2 GLU 4 204 -7.78800 7.09600 32.47900 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3176 C GLU 4 204 -8.16500 10.78100 27.84200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3177 O GLU 4 204 -7.95500 11.98000 27.99900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3178 N VAL 4 205 -7.76700 10.14400 26.71700 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3179 HN VAL 4 205 -7.87400 9.15000 26.64600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3180 CA VAL 4 205 -7.17100 10.83900 25.57400 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3181 HA VAL 4 205 -6.29000 11.35300 25.93400 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3182 CB VAL 4 205 -6.76100 9.90600 24.43400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3183 HB VAL 4 205 -7.66300 9.42800 23.98600 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3184 CG1 VAL 4 205 -5.99800 10.70200 23.35100 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3185 HG11 VAL 4 205 -5.10600 11.19000 23.80300 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3186 HG12 VAL 4 205 -6.63000 11.48700 22.88900 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3187 HG13 VAL 4 205 -5.64700 10.01700 22.55300 HG13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3188 CG2 VAL 4 205 -5.83500 8.80300 24.97100 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3189 HG21 VAL 4 205 -6.33700 8.16800 25.72700 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3190 HG22 VAL 4 205 -4.93200 9.25700 25.43500 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3191 HG23 VAL 4 205 -5.49700 8.14200 24.14600 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3192 C VAL 4 205 -8.11500 11.90100 25.02300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3193 O VAL 4 205 -7.71800 13.03700 24.75300 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3194 N ARG 4 206 -9.42500 11.58800 24.91100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3195 HN ARG 4 206 -9.70900 10.63500 25.06100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3196 CA ARG 4 206 -10.47400 12.56700 24.65500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3197 HA ARG 4 206 -10.30200 12.97500 23.66900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3198 CB ARG 4 206 -11.88400 11.91200 24.69400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3199 HB1 ARG 4 206 -12.05100 11.49900 25.70900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3200 HB2 ARG 4 206 -11.90500 11.05500 23.98700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3201 CG ARG 4 206 -13.03300 12.89100 24.37300 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3202 HG1 ARG 4 206 -12.97600 13.16800 23.30000 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3203 HG2 ARG 4 206 -12.88600 13.83100 24.95400 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3204 CD ARG 4 206 -14.43800 12.37000 24.68800 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3205 HD1 ARG 4 206 -14.47000 11.92000 25.70600 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3206 HD2 ARG 4 206 -14.74900 11.61900 23.92500 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3207 NE ARG 4 206 -15.33700 13.56900 24.66800 NE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3208 HE ARG 4 206 -14.93900 14.50200 24.81000 HE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3209 CZ ARG 4 206 -16.64400 13.54900 24.39700 CZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3210 NH1 ARG 4 206 -17.33500 12.41800 24.30100 NH1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3211 HH11 ARG 4 206 -16.86400 11.56600 24.44600 HH11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3212 HH12 ARG 4 206 -18.28100 12.45800 24.00100 HH12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3213 NH2 ARG 4 206 -17.26800 14.70400 24.22200 NH2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3214 HH21 ARG 4 206 -18.16700 14.71100 23.80200 HH21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3215 HH22 ARG 4 206 -16.71100 15.52600 24.34400 HH22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3216 C ARG 4 206 -10.42900 13.75900 25.61100 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3217 O ARG 4 206 -10.40000 14.90500 25.17500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3218 N ALA 4 207 -10.38200 13.52100 26.93300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3219 HN ALA 4 207 -10.39800 12.57800 27.27000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3220 CA ALA 4 207 -10.30300 14.55600 27.94600 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3221 HA ALA 4 207 -11.14500 15.21900 27.79500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3222 CB ALA 4 207 -10.40600 13.90500 29.33800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3223 HB1 ALA 4 207 -9.52900 13.24900 29.52800 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3224 HB2 ALA 4 207 -11.32200 13.27700 29.39200 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3225 HB3 ALA 4 207 -10.46000 14.67800 30.13100 HB3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3226 C ALA 4 207 -9.04800 15.43400 27.89800 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3227 O ALA 4 207 -9.11200 16.63600 28.15100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3228 N ASP 4 208 -7.86600 14.86800 27.58300 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3229 HN ASP 4 208 -7.78600 13.87100 27.48700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3230 CA ASP 4 208 -6.65400 15.64700 27.38200 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3231 HA ASP 4 208 -6.54700 16.34300 28.19800 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3232 CB ASP 4 208 -5.40100 14.76100 27.32400 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3233 HB1 ASP 4 208 -4.49400 15.37100 27.12200 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3234 HB2 ASP 4 208 -5.49600 14.00000 26.51800 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3235 CG ASP 4 208 -5.18400 14.05900 28.63800 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3236 OD1 ASP 4 208 -5.49100 14.60400 29.73900 OD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3237 OD2 ASP 4 208 -4.62900 12.93800 28.56600 OD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3238 C ASP 4 208 -6.70900 16.48400 26.11700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3239 O ASP 4 208 -6.30100 17.64400 26.10800 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3240 N LEU 4 209 -7.25600 15.93500 25.02100 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3241 HN LEU 4 209 -7.53500 14.97000 25.03000 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3242 CA LEU 4 209 -7.51600 16.67900 23.80500 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3243 HA LEU 4 209 -6.59300 17.14200 23.48600 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3244 CB LEU 4 209 -8.06800 15.74600 22.71500 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3245 HB1 LEU 4 209 -8.51600 16.34700 21.89100 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3246 HB2 LEU 4 209 -8.87700 15.12000 23.15400 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3247 CG LEU 4 209 -7.01000 14.83000 22.09000 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3248 HG LEU 4 209 -6.52000 14.22100 22.88700 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3249 CD1 LEU 4 209 -7.71200 13.88800 21.11800 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3250 HD11 LEU 4 209 -8.23100 14.46700 20.32500 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3251 HD12 LEU 4 209 -8.45800 13.28100 21.67000 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3252 HD13 LEU 4 209 -6.97600 13.20800 20.64500 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3253 CD2 LEU 4 209 -5.94200 15.64600 21.36100 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3254 HD21 LEU 4 209 -5.28400 16.17900 22.08000 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3255 HD22 LEU 4 209 -6.45100 16.40100 20.72700 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3256 HD23 LEU 4 209 -5.30600 15.00000 20.72200 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3257 C LEU 4 209 -8.49200 17.82600 23.99200 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3258 O LEU 4 209 -8.23400 18.93900 23.55500 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3259 N GLU 4 210 -9.62000 17.57400 24.69000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3260 HN GLU 4 210 -9.83400 16.63500 24.96700 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3261 CA GLU 4 210 -10.59400 18.58500 25.06900 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3262 HA GLU 4 210 -10.98300 18.98900 24.14500 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3263 CB GLU 4 210 -11.78300 17.91500 25.83900 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3264 HB1 GLU 4 210 -11.79000 18.21900 26.90600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3265 HB2 GLU 4 210 -11.66200 16.81300 25.80500 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3266 CG GLU 4 210 -13.13600 18.26500 25.16900 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3267 HG1 GLU 4 210 -13.02500 18.19900 24.07300 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3268 HG2 GLU 4 210 -13.32400 19.33000 25.41800 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3269 CD GLU 4 210 -14.39800 17.45800 25.50000 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3270 OE1 GLU 4 210 -14.49700 16.22500 25.24900 OE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3271 OE2 GLU 4 210 -15.37400 18.16600 25.86200 OE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3272 C GLU 4 210 -9.96200 19.78400 25.79400 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3273 O GLU 4 210 -10.16900 20.93900 25.43200 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3274 N LYS 4 211 -9.06800 19.52500 26.77200 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3275 HN LYS 4 211 -8.91100 18.57200 27.02600 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3276 CA LYS 4 211 -8.26300 20.53400 27.45300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3277 HA LYS 4 211 -8.93600 21.22800 27.93900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3278 CB LYS 4 211 -7.36100 19.84800 28.50800 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3279 HB1 LYS 4 211 -6.53300 20.52100 28.82600 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3280 HB2 LYS 4 211 -6.89500 18.96000 28.02700 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3281 CG LYS 4 211 -8.12800 19.40600 29.75600 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3282 HG1 LYS 4 211 -9.07800 18.92500 29.42400 HG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3283 HG2 LYS 4 211 -8.39400 20.30100 30.36100 HG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3284 CD LYS 4 211 -7.31500 18.39300 30.57200 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3285 HD1 LYS 4 211 -6.42300 18.89300 31.01000 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3286 HD2 LYS 4 211 -6.95000 17.63000 29.84400 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3287 CE LYS 4 211 -8.15100 17.70300 31.64400 CE 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3288 HE1 LYS 4 211 -9.16700 17.47500 31.24900 HE1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3289 HE2 LYS 4 211 -8.25200 18.35300 32.54200 HE2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3290 NZ LYS 4 211 -7.50500 16.42800 32.02000 NZ 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3291 HZ1 LYS 4 211 -6.56300 16.60800 32.41600 HZ1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3292 HZ2 LYS 4 211 -7.37600 15.83800 31.16400 HZ2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3293 HZ3 LYS 4 211 -8.09000 15.91500 32.70800 HZ3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3294 C LYS 4 211 -7.33700 21.39700 26.58700 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3295 O LYS 4 211 -7.04000 22.53100 26.92700 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3296 N ILE 4 212 -6.81700 20.85500 25.47000 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3297 HN ILE 4 212 -7.06700 19.92800 25.20100 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3298 CA ILE 4 212 -5.86300 21.55700 24.62100 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3299 HA ILE 4 212 -5.24100 22.19000 25.23700 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3300 CB ILE 4 212 -4.94700 20.52900 23.94100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3301 HB ILE 4 212 -5.58900 19.72300 23.51100 HB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3302 CG2 ILE 4 212 -4.11200 21.15600 22.80200 CG2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3303 HG21 ILE 4 212 -3.56100 22.04500 23.17200 HG21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3304 HG22 ILE 4 212 -4.76300 21.46200 21.95500 HG22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3305 HG23 ILE 4 212 -3.37800 20.42100 22.41500 HG23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3306 CG1 ILE 4 212 -4.01500 19.88900 25.00400 CG1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3307 HG11 ILE 4 212 -4.59000 19.70400 25.93900 HG11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3308 HG12 ILE 4 212 -3.20800 20.61200 25.25400 HG12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3309 CD ILE 4 212 -3.39900 18.55100 24.57300 CD 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3310 HD1 ILE 4 212 -2.81800 18.65300 23.63400 HD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3311 HD2 ILE 4 212 -4.20000 17.79800 24.41200 HD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3312 HD3 ILE 4 212 -2.72100 18.16600 25.36600 HD3 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3313 C ILE 4 212 -6.56800 22.50100 23.64000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3314 O ILE 4 212 -6.02700 23.52500 23.22100 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3315 N LEU 4 213 -7.82100 22.17400 23.25600 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3316 HN LEU 4 213 -8.26100 21.37100 23.65200 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3317 CA LEU 4 213 -8.56500 22.89700 22.24000 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3318 HA LEU 4 213 -7.87900 23.47300 21.63900 HA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3319 CB LEU 4 213 -9.29800 21.90300 21.30100 CB 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3320 HB1 LEU 4 213 -9.80200 22.47100 20.48900 HB1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3321 HB2 LEU 4 213 -10.08400 21.37300 21.88300 HB2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3322 CG LEU 4 213 -8.38300 20.83400 20.66200 CG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3323 HG LEU 4 213 -7.90300 20.26000 21.49000 HG 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3324 CD1 LEU 4 213 -9.21700 19.84200 19.83700 CD1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3325 HD11 LEU 4 213 -9.72900 20.37200 19.00600 HD11 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3326 HD12 LEU 4 213 -9.98900 19.37200 20.48300 HD12 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3327 HD13 LEU 4 213 -8.56900 19.04700 19.41500 HD13 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3328 CD2 LEU 4 213 -7.26200 21.43700 19.80200 CD2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3329 HD21 LEU 4 213 -6.69900 22.21300 20.36000 HD21 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3330 HD22 LEU 4 213 -7.67500 21.89300 18.87900 HD22 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3331 HD23 LEU 4 213 -6.53700 20.65000 19.51900 HD23 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3332 C LEU 4 213 -9.57000 23.90200 22.79300 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3333 O LEU 4 213 -9.48700 25.09800 22.45900 O 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3334 N GLY 4 214 -10.55000 23.46600 23.59800 N 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3335 HN GLY 4 214 -10.54900 22.53100 23.97300 HN 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3336 CA GLY 4 214 -11.72300 24.24100 23.99300 CA 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3337 HA1 GLY 4 214 -11.91700 25.00000 23.24500 HA1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3338 HA2 GLY 4 214 -11.53700 24.64900 24.97400 HA2 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3339 C GLY 4 214 -12.97700 23.34500 24.08000 C 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3340 OT1 GLY 4 214 -14.10900 23.82200 23.83300 OT1 0 0 0.00000 0.000 0.000 0 4AKE -ATOM 3341 OT2 GLY 4 214 -12.83600 22.12500 24.35500 OT2 0 0 0.00000 0.000 0.000 0 4AKE -FORMAT CONECT (a6,14i6) -FORMAT ORDER (a6,i6,13f6.3) -CONECT 1 -ORDER 1 -CONECT 2 -ORDER 2 -CONECT 3 -ORDER 3 -CONECT 4 -ORDER 4 -CONECT 5 -ORDER 5 -CONECT 6 -ORDER 6 -CONECT 7 -ORDER 7 -CONECT 8 -ORDER 8 -CONECT 9 -ORDER 9 -CONECT 10 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-CONECT 975 -ORDER 975 -CONECT 976 -ORDER 976 -CONECT 977 -ORDER 977 -CONECT 978 -ORDER 978 -CONECT 979 -ORDER 979 -CONECT 980 -ORDER 980 -CONECT 981 -ORDER 981 -CONECT 982 -ORDER 982 -CONECT 983 -ORDER 983 -CONECT 984 -ORDER 984 -CONECT 985 -ORDER 985 -CONECT 986 -ORDER 986 -CONECT 987 -ORDER 987 -CONECT 988 -ORDER 988 -CONECT 989 -ORDER 989 -CONECT 990 -ORDER 990 -CONECT 991 -ORDER 991 -CONECT 992 -ORDER 992 -CONECT 993 -ORDER 993 -CONECT 994 -ORDER 994 -CONECT 995 -ORDER 995 -CONECT 996 -ORDER 996 -CONECT 997 -ORDER 997 -CONECT 998 -ORDER 998 -CONECT 999 -ORDER 999 -CONECT 1000 -ORDER 1000 -CONECT 1001 -ORDER 1001 -CONECT 1002 -ORDER 1002 -CONECT 1003 -ORDER 1003 -CONECT 1004 -ORDER 1004 -CONECT 1005 -ORDER 1005 -CONECT 1006 -ORDER 1006 -CONECT 1007 -ORDER 1007 -CONECT 1008 -ORDER 1008 -CONECT 1009 -ORDER 1009 -CONECT 1010 -ORDER 1010 -CONECT 1011 -ORDER 1011 -CONECT 1012 -ORDER 1012 -CONECT 1013 -ORDER 1013 -CONECT 1014 -ORDER 1014 -CONECT 1015 -ORDER 1015 -CONECT 1016 -ORDER 1016 -CONECT 1017 -ORDER 1017 -CONECT 1018 -ORDER 1018 -CONECT 1019 -ORDER 1019 -CONECT 1020 -ORDER 1020 -CONECT 1021 -ORDER 1021 -CONECT 1022 -ORDER 1022 -CONECT 1023 -ORDER 1023 -CONECT 1024 -ORDER 1024 -CONECT 1025 -ORDER 1025 -CONECT 1026 -ORDER 1026 -CONECT 1027 -ORDER 1027 -CONECT 1028 -ORDER 1028 -CONECT 1029 -ORDER 1029 -CONECT 1030 -ORDER 1030 -CONECT 1031 -ORDER 1031 -CONECT 1032 -ORDER 1032 -CONECT 1033 -ORDER 1033 -CONECT 1034 -ORDER 1034 -CONECT 1035 -ORDER 1035 -CONECT 1036 -ORDER 1036 -CONECT 1037 -ORDER 1037 -CONECT 1038 -ORDER 1038 -CONECT 1039 -ORDER 1039 -CONECT 1040 -ORDER 1040 -CONECT 1041 -ORDER 1041 -CONECT 1042 -ORDER 1042 -CONECT 1043 -ORDER 1043 -CONECT 1044 -ORDER 1044 -CONECT 1045 -ORDER 1045 -CONECT 1046 -ORDER 1046 -CONECT 1047 -ORDER 1047 -CONECT 1048 -ORDER 1048 -CONECT 1049 -ORDER 1049 -CONECT 1050 -ORDER 1050 -CONECT 1051 -ORDER 1051 -CONECT 1052 -ORDER 1052 -CONECT 1053 -ORDER 1053 -CONECT 1054 -ORDER 1054 -CONECT 1055 -ORDER 1055 -CONECT 1056 -ORDER 1056 -CONECT 1057 -ORDER 1057 -CONECT 1058 -ORDER 1058 -CONECT 1059 -ORDER 1059 -CONECT 1060 -ORDER 1060 -CONECT 1061 -ORDER 1061 -CONECT 1062 -ORDER 1062 -CONECT 1063 -ORDER 1063 -CONECT 1064 -ORDER 1064 -CONECT 1065 -ORDER 1065 -CONECT 1066 -ORDER 1066 -CONECT 1067 -ORDER 1067 -CONECT 1068 -ORDER 1068 -CONECT 1069 -ORDER 1069 -CONECT 1070 -ORDER 1070 -CONECT 1071 -ORDER 1071 -CONECT 1072 -ORDER 1072 -CONECT 1073 -ORDER 1073 -CONECT 1074 -ORDER 1074 -CONECT 1075 -ORDER 1075 -CONECT 1076 -ORDER 1076 -CONECT 1077 -ORDER 1077 -CONECT 1078 -ORDER 1078 -CONECT 1079 -ORDER 1079 -CONECT 1080 -ORDER 1080 -CONECT 1081 -ORDER 1081 -CONECT 1082 -ORDER 1082 -CONECT 1083 -ORDER 1083 -CONECT 1084 -ORDER 1084 -CONECT 1085 -ORDER 1085 -CONECT 1086 -ORDER 1086 -CONECT 1087 -ORDER 1087 -CONECT 1088 -ORDER 1088 -CONECT 1089 -ORDER 1089 -CONECT 1090 -ORDER 1090 -CONECT 1091 -ORDER 1091 -CONECT 1092 -ORDER 1092 -CONECT 1093 -ORDER 1093 -CONECT 1094 -ORDER 1094 -CONECT 1095 -ORDER 1095 -CONECT 1096 -ORDER 1096 -CONECT 1097 -ORDER 1097 -CONECT 1098 -ORDER 1098 -CONECT 1099 -ORDER 1099 -CONECT 1100 -ORDER 1100 -CONECT 1101 -ORDER 1101 -CONECT 1102 -ORDER 1102 -CONECT 1103 -ORDER 1103 -CONECT 1104 -ORDER 1104 -CONECT 1105 -ORDER 1105 -CONECT 1106 -ORDER 1106 -CONECT 1107 -ORDER 1107 -CONECT 1108 -ORDER 1108 -CONECT 1109 -ORDER 1109 -CONECT 1110 -ORDER 1110 -CONECT 1111 -ORDER 1111 -CONECT 1112 -ORDER 1112 -CONECT 1113 -ORDER 1113 -CONECT 1114 -ORDER 1114 -CONECT 1115 -ORDER 1115 -CONECT 1116 -ORDER 1116 -CONECT 1117 -ORDER 1117 -CONECT 1118 -ORDER 1118 -CONECT 1119 -ORDER 1119 -CONECT 1120 -ORDER 1120 -CONECT 1121 -ORDER 1121 -CONECT 1122 -ORDER 1122 -CONECT 1123 -ORDER 1123 -CONECT 1124 -ORDER 1124 -CONECT 1125 -ORDER 1125 -CONECT 1126 -ORDER 1126 -CONECT 1127 -ORDER 1127 -CONECT 1128 -ORDER 1128 -CONECT 1129 -ORDER 1129 -CONECT 1130 -ORDER 1130 -CONECT 1131 -ORDER 1131 -CONECT 1132 -ORDER 1132 -CONECT 1133 -ORDER 1133 -CONECT 1134 -ORDER 1134 -CONECT 1135 -ORDER 1135 -CONECT 1136 -ORDER 1136 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-CONECT 1217 -ORDER 1217 -CONECT 1218 -ORDER 1218 -CONECT 1219 -ORDER 1219 -CONECT 1220 -ORDER 1220 -CONECT 1221 -ORDER 1221 -CONECT 1222 -ORDER 1222 -CONECT 1223 -ORDER 1223 -CONECT 1224 -ORDER 1224 -CONECT 1225 -ORDER 1225 -CONECT 1226 -ORDER 1226 -CONECT 1227 -ORDER 1227 -CONECT 1228 -ORDER 1228 -CONECT 1229 -ORDER 1229 -CONECT 1230 -ORDER 1230 -CONECT 1231 -ORDER 1231 -CONECT 1232 -ORDER 1232 -CONECT 1233 -ORDER 1233 -CONECT 1234 -ORDER 1234 -CONECT 1235 -ORDER 1235 -CONECT 1236 -ORDER 1236 -CONECT 1237 -ORDER 1237 -CONECT 1238 -ORDER 1238 -CONECT 1239 -ORDER 1239 -CONECT 1240 -ORDER 1240 -CONECT 1241 -ORDER 1241 -CONECT 1242 -ORDER 1242 -CONECT 1243 -ORDER 1243 -CONECT 1244 -ORDER 1244 -CONECT 1245 -ORDER 1245 -CONECT 1246 -ORDER 1246 -CONECT 1247 -ORDER 1247 -CONECT 1248 -ORDER 1248 -CONECT 1249 -ORDER 1249 -CONECT 1250 -ORDER 1250 -CONECT 1251 -ORDER 1251 -CONECT 1252 -ORDER 1252 -CONECT 1253 -ORDER 1253 -CONECT 1254 -ORDER 1254 -CONECT 1255 -ORDER 1255 -CONECT 1256 -ORDER 1256 -CONECT 1257 -ORDER 1257 -CONECT 1258 -ORDER 1258 -CONECT 1259 -ORDER 1259 -CONECT 1260 -ORDER 1260 -CONECT 1261 -ORDER 1261 -CONECT 1262 -ORDER 1262 -CONECT 1263 -ORDER 1263 -CONECT 1264 -ORDER 1264 -CONECT 1265 -ORDER 1265 -CONECT 1266 -ORDER 1266 -CONECT 1267 -ORDER 1267 -CONECT 1268 -ORDER 1268 -CONECT 1269 -ORDER 1269 -CONECT 1270 -ORDER 1270 -CONECT 1271 -ORDER 1271 -CONECT 1272 -ORDER 1272 -CONECT 1273 -ORDER 1273 -CONECT 1274 -ORDER 1274 -CONECT 1275 -ORDER 1275 -CONECT 1276 -ORDER 1276 -CONECT 1277 -ORDER 1277 -CONECT 1278 -ORDER 1278 -CONECT 1279 -ORDER 1279 -CONECT 1280 -ORDER 1280 -CONECT 1281 -ORDER 1281 -CONECT 1282 -ORDER 1282 -CONECT 1283 -ORDER 1283 -CONECT 1284 -ORDER 1284 -CONECT 1285 -ORDER 1285 -CONECT 1286 -ORDER 1286 -CONECT 1287 -ORDER 1287 -CONECT 1288 -ORDER 1288 -CONECT 1289 -ORDER 1289 -CONECT 1290 -ORDER 1290 -CONECT 1291 -ORDER 1291 -CONECT 1292 -ORDER 1292 -CONECT 1293 -ORDER 1293 -CONECT 1294 -ORDER 1294 -CONECT 1295 -ORDER 1295 -CONECT 1296 -ORDER 1296 -CONECT 1297 -ORDER 1297 -CONECT 1298 -ORDER 1298 -CONECT 1299 -ORDER 1299 -CONECT 1300 -ORDER 1300 -CONECT 1301 -ORDER 1301 -CONECT 1302 -ORDER 1302 -CONECT 1303 -ORDER 1303 -CONECT 1304 -ORDER 1304 -CONECT 1305 -ORDER 1305 -CONECT 1306 -ORDER 1306 -CONECT 1307 -ORDER 1307 -CONECT 1308 -ORDER 1308 -CONECT 1309 -ORDER 1309 -CONECT 1310 -ORDER 1310 -CONECT 1311 -ORDER 1311 -CONECT 1312 -ORDER 1312 -CONECT 1313 -ORDER 1313 -CONECT 1314 -ORDER 1314 -CONECT 1315 -ORDER 1315 -CONECT 1316 -ORDER 1316 -CONECT 1317 -ORDER 1317 -CONECT 1318 -ORDER 1318 -CONECT 1319 -ORDER 1319 -CONECT 1320 -ORDER 1320 -CONECT 1321 -ORDER 1321 -CONECT 1322 -ORDER 1322 -CONECT 1323 -ORDER 1323 -CONECT 1324 -ORDER 1324 -CONECT 1325 -ORDER 1325 -CONECT 1326 -ORDER 1326 -CONECT 1327 -ORDER 1327 -CONECT 1328 -ORDER 1328 -CONECT 1329 -ORDER 1329 -CONECT 1330 -ORDER 1330 -CONECT 1331 -ORDER 1331 -CONECT 1332 -ORDER 1332 -CONECT 1333 -ORDER 1333 -CONECT 1334 -ORDER 1334 -CONECT 1335 -ORDER 1335 -CONECT 1336 -ORDER 1336 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-CONECT 1417 -ORDER 1417 -CONECT 1418 -ORDER 1418 -CONECT 1419 -ORDER 1419 -CONECT 1420 -ORDER 1420 -CONECT 1421 -ORDER 1421 -CONECT 1422 -ORDER 1422 -CONECT 1423 -ORDER 1423 -CONECT 1424 -ORDER 1424 -CONECT 1425 -ORDER 1425 -CONECT 1426 -ORDER 1426 -CONECT 1427 -ORDER 1427 -CONECT 1428 -ORDER 1428 -CONECT 1429 -ORDER 1429 -CONECT 1430 -ORDER 1430 -CONECT 1431 -ORDER 1431 -CONECT 1432 -ORDER 1432 -CONECT 1433 -ORDER 1433 -CONECT 1434 -ORDER 1434 -CONECT 1435 -ORDER 1435 -CONECT 1436 -ORDER 1436 -CONECT 1437 -ORDER 1437 -CONECT 1438 -ORDER 1438 -CONECT 1439 -ORDER 1439 -CONECT 1440 -ORDER 1440 -CONECT 1441 -ORDER 1441 -CONECT 1442 -ORDER 1442 -CONECT 1443 -ORDER 1443 -CONECT 1444 -ORDER 1444 -CONECT 1445 -ORDER 1445 -CONECT 1446 -ORDER 1446 -CONECT 1447 -ORDER 1447 -CONECT 1448 -ORDER 1448 -CONECT 1449 -ORDER 1449 -CONECT 1450 -ORDER 1450 -CONECT 1451 -ORDER 1451 -CONECT 1452 -ORDER 1452 -CONECT 1453 -ORDER 1453 -CONECT 1454 -ORDER 1454 -CONECT 1455 -ORDER 1455 -CONECT 1456 -ORDER 1456 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-CONECT 1537 -ORDER 1537 -CONECT 1538 -ORDER 1538 -CONECT 1539 -ORDER 1539 -CONECT 1540 -ORDER 1540 -CONECT 1541 -ORDER 1541 -CONECT 1542 -ORDER 1542 -CONECT 1543 -ORDER 1543 -CONECT 1544 -ORDER 1544 -CONECT 1545 -ORDER 1545 -CONECT 1546 -ORDER 1546 -CONECT 1547 -ORDER 1547 -CONECT 1548 -ORDER 1548 -CONECT 1549 -ORDER 1549 -CONECT 1550 -ORDER 1550 -CONECT 1551 -ORDER 1551 -CONECT 1552 -ORDER 1552 -CONECT 1553 -ORDER 1553 -CONECT 1554 -ORDER 1554 -CONECT 1555 -ORDER 1555 -CONECT 1556 -ORDER 1556 -CONECT 1557 -ORDER 1557 -CONECT 1558 -ORDER 1558 -CONECT 1559 -ORDER 1559 -CONECT 1560 -ORDER 1560 -CONECT 1561 -ORDER 1561 -CONECT 1562 -ORDER 1562 -CONECT 1563 -ORDER 1563 -CONECT 1564 -ORDER 1564 -CONECT 1565 -ORDER 1565 -CONECT 1566 -ORDER 1566 -CONECT 1567 -ORDER 1567 -CONECT 1568 -ORDER 1568 -CONECT 1569 -ORDER 1569 -CONECT 1570 -ORDER 1570 -CONECT 1571 -ORDER 1571 -CONECT 1572 -ORDER 1572 -CONECT 1573 -ORDER 1573 -CONECT 1574 -ORDER 1574 -CONECT 1575 -ORDER 1575 -CONECT 1576 -ORDER 1576 -CONECT 1577 -ORDER 1577 -CONECT 1578 -ORDER 1578 -CONECT 1579 -ORDER 1579 -CONECT 1580 -ORDER 1580 -CONECT 1581 -ORDER 1581 -CONECT 1582 -ORDER 1582 -CONECT 1583 -ORDER 1583 -CONECT 1584 -ORDER 1584 -CONECT 1585 -ORDER 1585 -CONECT 1586 -ORDER 1586 -CONECT 1587 -ORDER 1587 -CONECT 1588 -ORDER 1588 -CONECT 1589 -ORDER 1589 -CONECT 1590 -ORDER 1590 -CONECT 1591 -ORDER 1591 -CONECT 1592 -ORDER 1592 -CONECT 1593 -ORDER 1593 -CONECT 1594 -ORDER 1594 -CONECT 1595 -ORDER 1595 -CONECT 1596 -ORDER 1596 -CONECT 1597 -ORDER 1597 -CONECT 1598 -ORDER 1598 -CONECT 1599 -ORDER 1599 -CONECT 1600 -ORDER 1600 -CONECT 1601 -ORDER 1601 -CONECT 1602 -ORDER 1602 -CONECT 1603 -ORDER 1603 -CONECT 1604 -ORDER 1604 -CONECT 1605 -ORDER 1605 -CONECT 1606 -ORDER 1606 -CONECT 1607 -ORDER 1607 -CONECT 1608 -ORDER 1608 -CONECT 1609 -ORDER 1609 -CONECT 1610 -ORDER 1610 -CONECT 1611 -ORDER 1611 -CONECT 1612 -ORDER 1612 -CONECT 1613 -ORDER 1613 -CONECT 1614 -ORDER 1614 -CONECT 1615 -ORDER 1615 -CONECT 1616 -ORDER 1616 -CONECT 1617 -ORDER 1617 -CONECT 1618 -ORDER 1618 -CONECT 1619 -ORDER 1619 -CONECT 1620 -ORDER 1620 -CONECT 1621 -ORDER 1621 -CONECT 1622 -ORDER 1622 -CONECT 1623 -ORDER 1623 -CONECT 1624 -ORDER 1624 -CONECT 1625 -ORDER 1625 -CONECT 1626 -ORDER 1626 -CONECT 1627 -ORDER 1627 -CONECT 1628 -ORDER 1628 -CONECT 1629 -ORDER 1629 -CONECT 1630 -ORDER 1630 -CONECT 1631 -ORDER 1631 -CONECT 1632 -ORDER 1632 -CONECT 1633 -ORDER 1633 -CONECT 1634 -ORDER 1634 -CONECT 1635 -ORDER 1635 -CONECT 1636 -ORDER 1636 -CONECT 1637 -ORDER 1637 -CONECT 1638 -ORDER 1638 -CONECT 1639 -ORDER 1639 -CONECT 1640 -ORDER 1640 -CONECT 1641 -ORDER 1641 -CONECT 1642 -ORDER 1642 -CONECT 1643 -ORDER 1643 -CONECT 1644 -ORDER 1644 -CONECT 1645 -ORDER 1645 -CONECT 1646 -ORDER 1646 -CONECT 1647 -ORDER 1647 -CONECT 1648 -ORDER 1648 -CONECT 1649 -ORDER 1649 -CONECT 1650 -ORDER 1650 -CONECT 1651 -ORDER 1651 -CONECT 1652 -ORDER 1652 -CONECT 1653 -ORDER 1653 -CONECT 1654 -ORDER 1654 -CONECT 1655 -ORDER 1655 -CONECT 1656 -ORDER 1656 -CONECT 1657 -ORDER 1657 -CONECT 1658 -ORDER 1658 -CONECT 1659 -ORDER 1659 -CONECT 1660 -ORDER 1660 -CONECT 1661 -ORDER 1661 -CONECT 1662 -ORDER 1662 -CONECT 1663 -ORDER 1663 -CONECT 1664 -ORDER 1664 -CONECT 1665 -ORDER 1665 -CONECT 1666 -ORDER 1666 -CONECT 1667 -ORDER 1667 -CONECT 1668 -ORDER 1668 -CONECT 1669 -ORDER 1669 -CONECT 1670 -ORDER 1670 -CONECT 1671 -ORDER 1671 -CONECT 1672 -ORDER 1672 -CONECT 1673 -ORDER 1673 -CONECT 1674 -ORDER 1674 -CONECT 1675 -ORDER 1675 -CONECT 1676 -ORDER 1676 -CONECT 1677 -ORDER 1677 -CONECT 1678 -ORDER 1678 -CONECT 1679 -ORDER 1679 -CONECT 1680 -ORDER 1680 -CONECT 1681 -ORDER 1681 -CONECT 1682 -ORDER 1682 -CONECT 1683 -ORDER 1683 -CONECT 1684 -ORDER 1684 -CONECT 1685 -ORDER 1685 -CONECT 1686 -ORDER 1686 -CONECT 1687 -ORDER 1687 -CONECT 1688 -ORDER 1688 -CONECT 1689 -ORDER 1689 -CONECT 1690 -ORDER 1690 -CONECT 1691 -ORDER 1691 -CONECT 1692 -ORDER 1692 -CONECT 1693 -ORDER 1693 -CONECT 1694 -ORDER 1694 -CONECT 1695 -ORDER 1695 -CONECT 1696 -ORDER 1696 -CONECT 1697 -ORDER 1697 -CONECT 1698 -ORDER 1698 -CONECT 1699 -ORDER 1699 -CONECT 1700 -ORDER 1700 -CONECT 1701 -ORDER 1701 -CONECT 1702 -ORDER 1702 -CONECT 1703 -ORDER 1703 -CONECT 1704 -ORDER 1704 -CONECT 1705 -ORDER 1705 -CONECT 1706 -ORDER 1706 -CONECT 1707 -ORDER 1707 -CONECT 1708 -ORDER 1708 -CONECT 1709 -ORDER 1709 -CONECT 1710 -ORDER 1710 -CONECT 1711 -ORDER 1711 -CONECT 1712 -ORDER 1712 -CONECT 1713 -ORDER 1713 -CONECT 1714 -ORDER 1714 -CONECT 1715 -ORDER 1715 -CONECT 1716 -ORDER 1716 -CONECT 1717 -ORDER 1717 -CONECT 1718 -ORDER 1718 -CONECT 1719 -ORDER 1719 -CONECT 1720 -ORDER 1720 -CONECT 1721 -ORDER 1721 -CONECT 1722 -ORDER 1722 -CONECT 1723 -ORDER 1723 -CONECT 1724 -ORDER 1724 -CONECT 1725 -ORDER 1725 -CONECT 1726 -ORDER 1726 -CONECT 1727 -ORDER 1727 -CONECT 1728 -ORDER 1728 -CONECT 1729 -ORDER 1729 -CONECT 1730 -ORDER 1730 -CONECT 1731 -ORDER 1731 -CONECT 1732 -ORDER 1732 -CONECT 1733 -ORDER 1733 -CONECT 1734 -ORDER 1734 -CONECT 1735 -ORDER 1735 -CONECT 1736 -ORDER 1736 -CONECT 1737 -ORDER 1737 -CONECT 1738 -ORDER 1738 -CONECT 1739 -ORDER 1739 -CONECT 1740 -ORDER 1740 -CONECT 1741 -ORDER 1741 -CONECT 1742 -ORDER 1742 -CONECT 1743 -ORDER 1743 -CONECT 1744 -ORDER 1744 -CONECT 1745 -ORDER 1745 -CONECT 1746 -ORDER 1746 -CONECT 1747 -ORDER 1747 -CONECT 1748 -ORDER 1748 -CONECT 1749 -ORDER 1749 -CONECT 1750 -ORDER 1750 -CONECT 1751 -ORDER 1751 -CONECT 1752 -ORDER 1752 -CONECT 1753 -ORDER 1753 -CONECT 1754 -ORDER 1754 -CONECT 1755 -ORDER 1755 -CONECT 1756 -ORDER 1756 -CONECT 1757 -ORDER 1757 -CONECT 1758 -ORDER 1758 -CONECT 1759 -ORDER 1759 -CONECT 1760 -ORDER 1760 -CONECT 1761 -ORDER 1761 -CONECT 1762 -ORDER 1762 -CONECT 1763 -ORDER 1763 -CONECT 1764 -ORDER 1764 -CONECT 1765 -ORDER 1765 -CONECT 1766 -ORDER 1766 -CONECT 1767 -ORDER 1767 -CONECT 1768 -ORDER 1768 -CONECT 1769 -ORDER 1769 -CONECT 1770 -ORDER 1770 -CONECT 1771 -ORDER 1771 -CONECT 1772 -ORDER 1772 -CONECT 1773 -ORDER 1773 -CONECT 1774 -ORDER 1774 -CONECT 1775 -ORDER 1775 -CONECT 1776 -ORDER 1776 -CONECT 1777 -ORDER 1777 -CONECT 1778 -ORDER 1778 -CONECT 1779 -ORDER 1779 -CONECT 1780 -ORDER 1780 -CONECT 1781 -ORDER 1781 -CONECT 1782 -ORDER 1782 -CONECT 1783 -ORDER 1783 -CONECT 1784 -ORDER 1784 -CONECT 1785 -ORDER 1785 -CONECT 1786 -ORDER 1786 -CONECT 1787 -ORDER 1787 -CONECT 1788 -ORDER 1788 -CONECT 1789 -ORDER 1789 -CONECT 1790 -ORDER 1790 -CONECT 1791 -ORDER 1791 -CONECT 1792 -ORDER 1792 -CONECT 1793 -ORDER 1793 -CONECT 1794 -ORDER 1794 -CONECT 1795 -ORDER 1795 -CONECT 1796 -ORDER 1796 -CONECT 1797 -ORDER 1797 -CONECT 1798 -ORDER 1798 -CONECT 1799 -ORDER 1799 -CONECT 1800 -ORDER 1800 -CONECT 1801 -ORDER 1801 -CONECT 1802 -ORDER 1802 -CONECT 1803 -ORDER 1803 -CONECT 1804 -ORDER 1804 -CONECT 1805 -ORDER 1805 -CONECT 1806 -ORDER 1806 -CONECT 1807 -ORDER 1807 -CONECT 1808 -ORDER 1808 -CONECT 1809 -ORDER 1809 -CONECT 1810 -ORDER 1810 -CONECT 1811 -ORDER 1811 -CONECT 1812 -ORDER 1812 -CONECT 1813 -ORDER 1813 -CONECT 1814 -ORDER 1814 -CONECT 1815 -ORDER 1815 -CONECT 1816 -ORDER 1816 -CONECT 1817 -ORDER 1817 -CONECT 1818 -ORDER 1818 -CONECT 1819 -ORDER 1819 -CONECT 1820 -ORDER 1820 -CONECT 1821 -ORDER 1821 -CONECT 1822 -ORDER 1822 -CONECT 1823 -ORDER 1823 -CONECT 1824 -ORDER 1824 -CONECT 1825 -ORDER 1825 -CONECT 1826 -ORDER 1826 -CONECT 1827 -ORDER 1827 -CONECT 1828 -ORDER 1828 -CONECT 1829 -ORDER 1829 -CONECT 1830 -ORDER 1830 -CONECT 1831 -ORDER 1831 -CONECT 1832 -ORDER 1832 -CONECT 1833 -ORDER 1833 -CONECT 1834 -ORDER 1834 -CONECT 1835 -ORDER 1835 -CONECT 1836 -ORDER 1836 -CONECT 1837 -ORDER 1837 -CONECT 1838 -ORDER 1838 -CONECT 1839 -ORDER 1839 -CONECT 1840 -ORDER 1840 -CONECT 1841 -ORDER 1841 -CONECT 1842 -ORDER 1842 -CONECT 1843 -ORDER 1843 -CONECT 1844 -ORDER 1844 -CONECT 1845 -ORDER 1845 -CONECT 1846 -ORDER 1846 -CONECT 1847 -ORDER 1847 -CONECT 1848 -ORDER 1848 -CONECT 1849 -ORDER 1849 -CONECT 1850 -ORDER 1850 -CONECT 1851 -ORDER 1851 -CONECT 1852 -ORDER 1852 -CONECT 1853 -ORDER 1853 -CONECT 1854 -ORDER 1854 -CONECT 1855 -ORDER 1855 -CONECT 1856 -ORDER 1856 -CONECT 1857 -ORDER 1857 -CONECT 1858 -ORDER 1858 -CONECT 1859 -ORDER 1859 -CONECT 1860 -ORDER 1860 -CONECT 1861 -ORDER 1861 -CONECT 1862 -ORDER 1862 -CONECT 1863 -ORDER 1863 -CONECT 1864 -ORDER 1864 -CONECT 1865 -ORDER 1865 -CONECT 1866 -ORDER 1866 -CONECT 1867 -ORDER 1867 -CONECT 1868 -ORDER 1868 -CONECT 1869 -ORDER 1869 -CONECT 1870 -ORDER 1870 -CONECT 1871 -ORDER 1871 -CONECT 1872 -ORDER 1872 -CONECT 1873 -ORDER 1873 -CONECT 1874 -ORDER 1874 -CONECT 1875 -ORDER 1875 -CONECT 1876 -ORDER 1876 -CONECT 1877 -ORDER 1877 -CONECT 1878 -ORDER 1878 -CONECT 1879 -ORDER 1879 -CONECT 1880 -ORDER 1880 -CONECT 1881 -ORDER 1881 -CONECT 1882 -ORDER 1882 -CONECT 1883 -ORDER 1883 -CONECT 1884 -ORDER 1884 -CONECT 1885 -ORDER 1885 -CONECT 1886 -ORDER 1886 -CONECT 1887 -ORDER 1887 -CONECT 1888 -ORDER 1888 -CONECT 1889 -ORDER 1889 -CONECT 1890 -ORDER 1890 -CONECT 1891 -ORDER 1891 -CONECT 1892 -ORDER 1892 -CONECT 1893 -ORDER 1893 -CONECT 1894 -ORDER 1894 -CONECT 1895 -ORDER 1895 -CONECT 1896 -ORDER 1896 -CONECT 1897 -ORDER 1897 -CONECT 1898 -ORDER 1898 -CONECT 1899 -ORDER 1899 -CONECT 1900 -ORDER 1900 -CONECT 1901 -ORDER 1901 -CONECT 1902 -ORDER 1902 -CONECT 1903 -ORDER 1903 -CONECT 1904 -ORDER 1904 -CONECT 1905 -ORDER 1905 -CONECT 1906 -ORDER 1906 -CONECT 1907 -ORDER 1907 -CONECT 1908 -ORDER 1908 -CONECT 1909 -ORDER 1909 -CONECT 1910 -ORDER 1910 -CONECT 1911 -ORDER 1911 -CONECT 1912 -ORDER 1912 -CONECT 1913 -ORDER 1913 -CONECT 1914 -ORDER 1914 -CONECT 1915 -ORDER 1915 -CONECT 1916 -ORDER 1916 -CONECT 1917 -ORDER 1917 -CONECT 1918 -ORDER 1918 -CONECT 1919 -ORDER 1919 -CONECT 1920 -ORDER 1920 -CONECT 1921 -ORDER 1921 -CONECT 1922 -ORDER 1922 -CONECT 1923 -ORDER 1923 -CONECT 1924 -ORDER 1924 -CONECT 1925 -ORDER 1925 -CONECT 1926 -ORDER 1926 -CONECT 1927 -ORDER 1927 -CONECT 1928 -ORDER 1928 -CONECT 1929 -ORDER 1929 -CONECT 1930 -ORDER 1930 -CONECT 1931 -ORDER 1931 -CONECT 1932 -ORDER 1932 -CONECT 1933 -ORDER 1933 -CONECT 1934 -ORDER 1934 -CONECT 1935 -ORDER 1935 -CONECT 1936 -ORDER 1936 -CONECT 1937 -ORDER 1937 -CONECT 1938 -ORDER 1938 -CONECT 1939 -ORDER 1939 -CONECT 1940 -ORDER 1940 -CONECT 1941 -ORDER 1941 -CONECT 1942 -ORDER 1942 -CONECT 1943 -ORDER 1943 -CONECT 1944 -ORDER 1944 -CONECT 1945 -ORDER 1945 -CONECT 1946 -ORDER 1946 -CONECT 1947 -ORDER 1947 -CONECT 1948 -ORDER 1948 -CONECT 1949 -ORDER 1949 -CONECT 1950 -ORDER 1950 -CONECT 1951 -ORDER 1951 -CONECT 1952 -ORDER 1952 -CONECT 1953 -ORDER 1953 -CONECT 1954 -ORDER 1954 -CONECT 1955 -ORDER 1955 -CONECT 1956 -ORDER 1956 -CONECT 1957 -ORDER 1957 -CONECT 1958 -ORDER 1958 -CONECT 1959 -ORDER 1959 -CONECT 1960 -ORDER 1960 -CONECT 1961 -ORDER 1961 -CONECT 1962 -ORDER 1962 -CONECT 1963 -ORDER 1963 -CONECT 1964 -ORDER 1964 -CONECT 1965 -ORDER 1965 -CONECT 1966 -ORDER 1966 -CONECT 1967 -ORDER 1967 -CONECT 1968 -ORDER 1968 -CONECT 1969 -ORDER 1969 -CONECT 1970 -ORDER 1970 -CONECT 1971 -ORDER 1971 -CONECT 1972 -ORDER 1972 -CONECT 1973 -ORDER 1973 -CONECT 1974 -ORDER 1974 -CONECT 1975 -ORDER 1975 -CONECT 1976 -ORDER 1976 -CONECT 1977 -ORDER 1977 -CONECT 1978 -ORDER 1978 -CONECT 1979 -ORDER 1979 -CONECT 1980 -ORDER 1980 -CONECT 1981 -ORDER 1981 -CONECT 1982 -ORDER 1982 -CONECT 1983 -ORDER 1983 -CONECT 1984 -ORDER 1984 -CONECT 1985 -ORDER 1985 -CONECT 1986 -ORDER 1986 -CONECT 1987 -ORDER 1987 -CONECT 1988 -ORDER 1988 -CONECT 1989 -ORDER 1989 -CONECT 1990 -ORDER 1990 -CONECT 1991 -ORDER 1991 -CONECT 1992 -ORDER 1992 -CONECT 1993 -ORDER 1993 -CONECT 1994 -ORDER 1994 -CONECT 1995 -ORDER 1995 -CONECT 1996 -ORDER 1996 -CONECT 1997 -ORDER 1997 -CONECT 1998 -ORDER 1998 -CONECT 1999 -ORDER 1999 -CONECT 2000 -ORDER 2000 -CONECT 2001 -ORDER 2001 -CONECT 2002 -ORDER 2002 -CONECT 2003 -ORDER 2003 -CONECT 2004 -ORDER 2004 -CONECT 2005 -ORDER 2005 -CONECT 2006 -ORDER 2006 -CONECT 2007 -ORDER 2007 -CONECT 2008 -ORDER 2008 -CONECT 2009 -ORDER 2009 -CONECT 2010 -ORDER 2010 -CONECT 2011 -ORDER 2011 -CONECT 2012 -ORDER 2012 -CONECT 2013 -ORDER 2013 -CONECT 2014 -ORDER 2014 -CONECT 2015 -ORDER 2015 -CONECT 2016 -ORDER 2016 -CONECT 2017 -ORDER 2017 -CONECT 2018 -ORDER 2018 -CONECT 2019 -ORDER 2019 -CONECT 2020 -ORDER 2020 -CONECT 2021 -ORDER 2021 -CONECT 2022 -ORDER 2022 -CONECT 2023 -ORDER 2023 -CONECT 2024 -ORDER 2024 -CONECT 2025 -ORDER 2025 -CONECT 2026 -ORDER 2026 -CONECT 2027 -ORDER 2027 -CONECT 2028 -ORDER 2028 -CONECT 2029 -ORDER 2029 -CONECT 2030 -ORDER 2030 -CONECT 2031 -ORDER 2031 -CONECT 2032 -ORDER 2032 -CONECT 2033 -ORDER 2033 -CONECT 2034 -ORDER 2034 -CONECT 2035 -ORDER 2035 -CONECT 2036 -ORDER 2036 -CONECT 2037 -ORDER 2037 -CONECT 2038 -ORDER 2038 -CONECT 2039 -ORDER 2039 -CONECT 2040 -ORDER 2040 -CONECT 2041 -ORDER 2041 -CONECT 2042 -ORDER 2042 -CONECT 2043 -ORDER 2043 -CONECT 2044 -ORDER 2044 -CONECT 2045 -ORDER 2045 -CONECT 2046 -ORDER 2046 -CONECT 2047 -ORDER 2047 -CONECT 2048 -ORDER 2048 -CONECT 2049 -ORDER 2049 -CONECT 2050 -ORDER 2050 -CONECT 2051 -ORDER 2051 -CONECT 2052 -ORDER 2052 -CONECT 2053 -ORDER 2053 -CONECT 2054 -ORDER 2054 -CONECT 2055 -ORDER 2055 -CONECT 2056 -ORDER 2056 -CONECT 2057 -ORDER 2057 -CONECT 2058 -ORDER 2058 -CONECT 2059 -ORDER 2059 -CONECT 2060 -ORDER 2060 -CONECT 2061 -ORDER 2061 -CONECT 2062 -ORDER 2062 -CONECT 2063 -ORDER 2063 -CONECT 2064 -ORDER 2064 -CONECT 2065 -ORDER 2065 -CONECT 2066 -ORDER 2066 -CONECT 2067 -ORDER 2067 -CONECT 2068 -ORDER 2068 -CONECT 2069 -ORDER 2069 -CONECT 2070 -ORDER 2070 -CONECT 2071 -ORDER 2071 -CONECT 2072 -ORDER 2072 -CONECT 2073 -ORDER 2073 -CONECT 2074 -ORDER 2074 -CONECT 2075 -ORDER 2075 -CONECT 2076 -ORDER 2076 -CONECT 2077 -ORDER 2077 -CONECT 2078 -ORDER 2078 -CONECT 2079 -ORDER 2079 -CONECT 2080 -ORDER 2080 -CONECT 2081 -ORDER 2081 -CONECT 2082 -ORDER 2082 -CONECT 2083 -ORDER 2083 -CONECT 2084 -ORDER 2084 -CONECT 2085 -ORDER 2085 -CONECT 2086 -ORDER 2086 -CONECT 2087 -ORDER 2087 -CONECT 2088 -ORDER 2088 -CONECT 2089 -ORDER 2089 -CONECT 2090 -ORDER 2090 -CONECT 2091 -ORDER 2091 -CONECT 2092 -ORDER 2092 -CONECT 2093 -ORDER 2093 -CONECT 2094 -ORDER 2094 -CONECT 2095 -ORDER 2095 -CONECT 2096 -ORDER 2096 -CONECT 2097 -ORDER 2097 -CONECT 2098 -ORDER 2098 -CONECT 2099 -ORDER 2099 -CONECT 2100 -ORDER 2100 -CONECT 2101 -ORDER 2101 -CONECT 2102 -ORDER 2102 -CONECT 2103 -ORDER 2103 -CONECT 2104 -ORDER 2104 -CONECT 2105 -ORDER 2105 -CONECT 2106 -ORDER 2106 -CONECT 2107 -ORDER 2107 -CONECT 2108 -ORDER 2108 -CONECT 2109 -ORDER 2109 -CONECT 2110 -ORDER 2110 -CONECT 2111 -ORDER 2111 -CONECT 2112 -ORDER 2112 -CONECT 2113 -ORDER 2113 -CONECT 2114 -ORDER 2114 -CONECT 2115 -ORDER 2115 -CONECT 2116 -ORDER 2116 -CONECT 2117 -ORDER 2117 -CONECT 2118 -ORDER 2118 -CONECT 2119 -ORDER 2119 -CONECT 2120 -ORDER 2120 -CONECT 2121 -ORDER 2121 -CONECT 2122 -ORDER 2122 -CONECT 2123 -ORDER 2123 -CONECT 2124 -ORDER 2124 -CONECT 2125 -ORDER 2125 -CONECT 2126 -ORDER 2126 -CONECT 2127 -ORDER 2127 -CONECT 2128 -ORDER 2128 -CONECT 2129 -ORDER 2129 -CONECT 2130 -ORDER 2130 -CONECT 2131 -ORDER 2131 -CONECT 2132 -ORDER 2132 -CONECT 2133 -ORDER 2133 -CONECT 2134 -ORDER 2134 -CONECT 2135 -ORDER 2135 -CONECT 2136 -ORDER 2136 -CONECT 2137 -ORDER 2137 -CONECT 2138 -ORDER 2138 -CONECT 2139 -ORDER 2139 -CONECT 2140 -ORDER 2140 -CONECT 2141 -ORDER 2141 -CONECT 2142 -ORDER 2142 -CONECT 2143 -ORDER 2143 -CONECT 2144 -ORDER 2144 -CONECT 2145 -ORDER 2145 -CONECT 2146 -ORDER 2146 -CONECT 2147 -ORDER 2147 -CONECT 2148 -ORDER 2148 -CONECT 2149 -ORDER 2149 -CONECT 2150 -ORDER 2150 -CONECT 2151 -ORDER 2151 -CONECT 2152 -ORDER 2152 -CONECT 2153 -ORDER 2153 -CONECT 2154 -ORDER 2154 -CONECT 2155 -ORDER 2155 -CONECT 2156 -ORDER 2156 -CONECT 2157 -ORDER 2157 -CONECT 2158 -ORDER 2158 -CONECT 2159 -ORDER 2159 -CONECT 2160 -ORDER 2160 -CONECT 2161 -ORDER 2161 -CONECT 2162 -ORDER 2162 -CONECT 2163 -ORDER 2163 -CONECT 2164 -ORDER 2164 -CONECT 2165 -ORDER 2165 -CONECT 2166 -ORDER 2166 -CONECT 2167 -ORDER 2167 -CONECT 2168 -ORDER 2168 -CONECT 2169 -ORDER 2169 -CONECT 2170 -ORDER 2170 -CONECT 2171 -ORDER 2171 -CONECT 2172 -ORDER 2172 -CONECT 2173 -ORDER 2173 -CONECT 2174 -ORDER 2174 -CONECT 2175 -ORDER 2175 -CONECT 2176 -ORDER 2176 -CONECT 2177 -ORDER 2177 -CONECT 2178 -ORDER 2178 -CONECT 2179 -ORDER 2179 -CONECT 2180 -ORDER 2180 -CONECT 2181 -ORDER 2181 -CONECT 2182 -ORDER 2182 -CONECT 2183 -ORDER 2183 -CONECT 2184 -ORDER 2184 -CONECT 2185 -ORDER 2185 -CONECT 2186 -ORDER 2186 -CONECT 2187 -ORDER 2187 -CONECT 2188 -ORDER 2188 -CONECT 2189 -ORDER 2189 -CONECT 2190 -ORDER 2190 -CONECT 2191 -ORDER 2191 -CONECT 2192 -ORDER 2192 -CONECT 2193 -ORDER 2193 -CONECT 2194 -ORDER 2194 -CONECT 2195 -ORDER 2195 -CONECT 2196 -ORDER 2196 -CONECT 2197 -ORDER 2197 -CONECT 2198 -ORDER 2198 -CONECT 2199 -ORDER 2199 -CONECT 2200 -ORDER 2200 -CONECT 2201 -ORDER 2201 -CONECT 2202 -ORDER 2202 -CONECT 2203 -ORDER 2203 -CONECT 2204 -ORDER 2204 -CONECT 2205 -ORDER 2205 -CONECT 2206 -ORDER 2206 -CONECT 2207 -ORDER 2207 -CONECT 2208 -ORDER 2208 -CONECT 2209 -ORDER 2209 -CONECT 2210 -ORDER 2210 -CONECT 2211 -ORDER 2211 -CONECT 2212 -ORDER 2212 -CONECT 2213 -ORDER 2213 -CONECT 2214 -ORDER 2214 -CONECT 2215 -ORDER 2215 -CONECT 2216 -ORDER 2216 -CONECT 2217 -ORDER 2217 -CONECT 2218 -ORDER 2218 -CONECT 2219 -ORDER 2219 -CONECT 2220 -ORDER 2220 -CONECT 2221 -ORDER 2221 -CONECT 2222 -ORDER 2222 -CONECT 2223 -ORDER 2223 -CONECT 2224 -ORDER 2224 -CONECT 2225 -ORDER 2225 -CONECT 2226 -ORDER 2226 -CONECT 2227 -ORDER 2227 -CONECT 2228 -ORDER 2228 -CONECT 2229 -ORDER 2229 -CONECT 2230 -ORDER 2230 -CONECT 2231 -ORDER 2231 -CONECT 2232 -ORDER 2232 -CONECT 2233 -ORDER 2233 -CONECT 2234 -ORDER 2234 -CONECT 2235 -ORDER 2235 -CONECT 2236 -ORDER 2236 -CONECT 2237 -ORDER 2237 -CONECT 2238 -ORDER 2238 -CONECT 2239 -ORDER 2239 -CONECT 2240 -ORDER 2240 -CONECT 2241 -ORDER 2241 -CONECT 2242 -ORDER 2242 -CONECT 2243 -ORDER 2243 -CONECT 2244 -ORDER 2244 -CONECT 2245 -ORDER 2245 -CONECT 2246 -ORDER 2246 -CONECT 2247 -ORDER 2247 -CONECT 2248 -ORDER 2248 -CONECT 2249 -ORDER 2249 -CONECT 2250 -ORDER 2250 -CONECT 2251 -ORDER 2251 -CONECT 2252 -ORDER 2252 -CONECT 2253 -ORDER 2253 -CONECT 2254 -ORDER 2254 -CONECT 2255 -ORDER 2255 -CONECT 2256 -ORDER 2256 -CONECT 2257 -ORDER 2257 -CONECT 2258 -ORDER 2258 -CONECT 2259 -ORDER 2259 -CONECT 2260 -ORDER 2260 -CONECT 2261 -ORDER 2261 -CONECT 2262 -ORDER 2262 -CONECT 2263 -ORDER 2263 -CONECT 2264 -ORDER 2264 -CONECT 2265 -ORDER 2265 -CONECT 2266 -ORDER 2266 -CONECT 2267 -ORDER 2267 -CONECT 2268 -ORDER 2268 -CONECT 2269 -ORDER 2269 -CONECT 2270 -ORDER 2270 -CONECT 2271 -ORDER 2271 -CONECT 2272 -ORDER 2272 -CONECT 2273 -ORDER 2273 -CONECT 2274 -ORDER 2274 -CONECT 2275 -ORDER 2275 -CONECT 2276 -ORDER 2276 -CONECT 2277 -ORDER 2277 -CONECT 2278 -ORDER 2278 -CONECT 2279 -ORDER 2279 -CONECT 2280 -ORDER 2280 -CONECT 2281 -ORDER 2281 -CONECT 2282 -ORDER 2282 -CONECT 2283 -ORDER 2283 -CONECT 2284 -ORDER 2284 -CONECT 2285 -ORDER 2285 -CONECT 2286 -ORDER 2286 -CONECT 2287 -ORDER 2287 -CONECT 2288 -ORDER 2288 -CONECT 2289 -ORDER 2289 -CONECT 2290 -ORDER 2290 -CONECT 2291 -ORDER 2291 -CONECT 2292 -ORDER 2292 -CONECT 2293 -ORDER 2293 -CONECT 2294 -ORDER 2294 -CONECT 2295 -ORDER 2295 -CONECT 2296 -ORDER 2296 -CONECT 2297 -ORDER 2297 -CONECT 2298 -ORDER 2298 -CONECT 2299 -ORDER 2299 -CONECT 2300 -ORDER 2300 -CONECT 2301 -ORDER 2301 -CONECT 2302 -ORDER 2302 -CONECT 2303 -ORDER 2303 -CONECT 2304 -ORDER 2304 -CONECT 2305 -ORDER 2305 -CONECT 2306 -ORDER 2306 -CONECT 2307 -ORDER 2307 -CONECT 2308 -ORDER 2308 -CONECT 2309 -ORDER 2309 -CONECT 2310 -ORDER 2310 -CONECT 2311 -ORDER 2311 -CONECT 2312 -ORDER 2312 -CONECT 2313 -ORDER 2313 -CONECT 2314 -ORDER 2314 -CONECT 2315 -ORDER 2315 -CONECT 2316 -ORDER 2316 -CONECT 2317 -ORDER 2317 -CONECT 2318 -ORDER 2318 -CONECT 2319 -ORDER 2319 -CONECT 2320 -ORDER 2320 -CONECT 2321 -ORDER 2321 -CONECT 2322 -ORDER 2322 -CONECT 2323 -ORDER 2323 -CONECT 2324 -ORDER 2324 -CONECT 2325 -ORDER 2325 -CONECT 2326 -ORDER 2326 -CONECT 2327 -ORDER 2327 -CONECT 2328 -ORDER 2328 -CONECT 2329 -ORDER 2329 -CONECT 2330 -ORDER 2330 -CONECT 2331 -ORDER 2331 -CONECT 2332 -ORDER 2332 -CONECT 2333 -ORDER 2333 -CONECT 2334 -ORDER 2334 -CONECT 2335 -ORDER 2335 -CONECT 2336 -ORDER 2336 -CONECT 2337 -ORDER 2337 -CONECT 2338 -ORDER 2338 -CONECT 2339 -ORDER 2339 -CONECT 2340 -ORDER 2340 -CONECT 2341 -ORDER 2341 -CONECT 2342 -ORDER 2342 -CONECT 2343 -ORDER 2343 -CONECT 2344 -ORDER 2344 -CONECT 2345 -ORDER 2345 -CONECT 2346 -ORDER 2346 -CONECT 2347 -ORDER 2347 -CONECT 2348 -ORDER 2348 -CONECT 2349 -ORDER 2349 -CONECT 2350 -ORDER 2350 -CONECT 2351 -ORDER 2351 -CONECT 2352 -ORDER 2352 -CONECT 2353 -ORDER 2353 -CONECT 2354 -ORDER 2354 -CONECT 2355 -ORDER 2355 -CONECT 2356 -ORDER 2356 -CONECT 2357 -ORDER 2357 -CONECT 2358 -ORDER 2358 -CONECT 2359 -ORDER 2359 -CONECT 2360 -ORDER 2360 -CONECT 2361 -ORDER 2361 -CONECT 2362 -ORDER 2362 -CONECT 2363 -ORDER 2363 -CONECT 2364 -ORDER 2364 -CONECT 2365 -ORDER 2365 -CONECT 2366 -ORDER 2366 -CONECT 2367 -ORDER 2367 -CONECT 2368 -ORDER 2368 -CONECT 2369 -ORDER 2369 -CONECT 2370 -ORDER 2370 -CONECT 2371 -ORDER 2371 -CONECT 2372 -ORDER 2372 -CONECT 2373 -ORDER 2373 -CONECT 2374 -ORDER 2374 -CONECT 2375 -ORDER 2375 -CONECT 2376 -ORDER 2376 -CONECT 2377 -ORDER 2377 -CONECT 2378 -ORDER 2378 -CONECT 2379 -ORDER 2379 -CONECT 2380 -ORDER 2380 -CONECT 2381 -ORDER 2381 -CONECT 2382 -ORDER 2382 -CONECT 2383 -ORDER 2383 -CONECT 2384 -ORDER 2384 -CONECT 2385 -ORDER 2385 -CONECT 2386 -ORDER 2386 -CONECT 2387 -ORDER 2387 -CONECT 2388 -ORDER 2388 -CONECT 2389 -ORDER 2389 -CONECT 2390 -ORDER 2390 -CONECT 2391 -ORDER 2391 -CONECT 2392 -ORDER 2392 -CONECT 2393 -ORDER 2393 -CONECT 2394 -ORDER 2394 -CONECT 2395 -ORDER 2395 -CONECT 2396 -ORDER 2396 -CONECT 2397 -ORDER 2397 -CONECT 2398 -ORDER 2398 -CONECT 2399 -ORDER 2399 -CONECT 2400 -ORDER 2400 -CONECT 2401 -ORDER 2401 -CONECT 2402 -ORDER 2402 -CONECT 2403 -ORDER 2403 -CONECT 2404 -ORDER 2404 -CONECT 2405 -ORDER 2405 -CONECT 2406 -ORDER 2406 -CONECT 2407 -ORDER 2407 -CONECT 2408 -ORDER 2408 -CONECT 2409 -ORDER 2409 -CONECT 2410 -ORDER 2410 -CONECT 2411 -ORDER 2411 -CONECT 2412 -ORDER 2412 -CONECT 2413 -ORDER 2413 -CONECT 2414 -ORDER 2414 -CONECT 2415 -ORDER 2415 -CONECT 2416 -ORDER 2416 -CONECT 2417 -ORDER 2417 -CONECT 2418 -ORDER 2418 -CONECT 2419 -ORDER 2419 -CONECT 2420 -ORDER 2420 -CONECT 2421 -ORDER 2421 -CONECT 2422 -ORDER 2422 -CONECT 2423 -ORDER 2423 -CONECT 2424 -ORDER 2424 -CONECT 2425 -ORDER 2425 -CONECT 2426 -ORDER 2426 -CONECT 2427 -ORDER 2427 -CONECT 2428 -ORDER 2428 -CONECT 2429 -ORDER 2429 -CONECT 2430 -ORDER 2430 -CONECT 2431 -ORDER 2431 -CONECT 2432 -ORDER 2432 -CONECT 2433 -ORDER 2433 -CONECT 2434 -ORDER 2434 -CONECT 2435 -ORDER 2435 -CONECT 2436 -ORDER 2436 -CONECT 2437 -ORDER 2437 -CONECT 2438 -ORDER 2438 -CONECT 2439 -ORDER 2439 -CONECT 2440 -ORDER 2440 -CONECT 2441 -ORDER 2441 -CONECT 2442 -ORDER 2442 -CONECT 2443 -ORDER 2443 -CONECT 2444 -ORDER 2444 -CONECT 2445 -ORDER 2445 -CONECT 2446 -ORDER 2446 -CONECT 2447 -ORDER 2447 -CONECT 2448 -ORDER 2448 -CONECT 2449 -ORDER 2449 -CONECT 2450 -ORDER 2450 -CONECT 2451 -ORDER 2451 -CONECT 2452 -ORDER 2452 -CONECT 2453 -ORDER 2453 -CONECT 2454 -ORDER 2454 -CONECT 2455 -ORDER 2455 -CONECT 2456 -ORDER 2456 -CONECT 2457 -ORDER 2457 -CONECT 2458 -ORDER 2458 -CONECT 2459 -ORDER 2459 -CONECT 2460 -ORDER 2460 -CONECT 2461 -ORDER 2461 -CONECT 2462 -ORDER 2462 -CONECT 2463 -ORDER 2463 -CONECT 2464 -ORDER 2464 -CONECT 2465 -ORDER 2465 -CONECT 2466 -ORDER 2466 -CONECT 2467 -ORDER 2467 -CONECT 2468 -ORDER 2468 -CONECT 2469 -ORDER 2469 -CONECT 2470 -ORDER 2470 -CONECT 2471 -ORDER 2471 -CONECT 2472 -ORDER 2472 -CONECT 2473 -ORDER 2473 -CONECT 2474 -ORDER 2474 -CONECT 2475 -ORDER 2475 -CONECT 2476 -ORDER 2476 -CONECT 2477 -ORDER 2477 -CONECT 2478 -ORDER 2478 -CONECT 2479 -ORDER 2479 -CONECT 2480 -ORDER 2480 -CONECT 2481 -ORDER 2481 -CONECT 2482 -ORDER 2482 -CONECT 2483 -ORDER 2483 -CONECT 2484 -ORDER 2484 -CONECT 2485 -ORDER 2485 -CONECT 2486 -ORDER 2486 -CONECT 2487 -ORDER 2487 -CONECT 2488 -ORDER 2488 -CONECT 2489 -ORDER 2489 -CONECT 2490 -ORDER 2490 -CONECT 2491 -ORDER 2491 -CONECT 2492 -ORDER 2492 -CONECT 2493 -ORDER 2493 -CONECT 2494 -ORDER 2494 -CONECT 2495 -ORDER 2495 -CONECT 2496 -ORDER 2496 -CONECT 2497 -ORDER 2497 -CONECT 2498 -ORDER 2498 -CONECT 2499 -ORDER 2499 -CONECT 2500 -ORDER 2500 -CONECT 2501 -ORDER 2501 -CONECT 2502 -ORDER 2502 -CONECT 2503 -ORDER 2503 -CONECT 2504 -ORDER 2504 -CONECT 2505 -ORDER 2505 -CONECT 2506 -ORDER 2506 -CONECT 2507 -ORDER 2507 -CONECT 2508 -ORDER 2508 -CONECT 2509 -ORDER 2509 -CONECT 2510 -ORDER 2510 -CONECT 2511 -ORDER 2511 -CONECT 2512 -ORDER 2512 -CONECT 2513 -ORDER 2513 -CONECT 2514 -ORDER 2514 -CONECT 2515 -ORDER 2515 -CONECT 2516 -ORDER 2516 -CONECT 2517 -ORDER 2517 -CONECT 2518 -ORDER 2518 -CONECT 2519 -ORDER 2519 -CONECT 2520 -ORDER 2520 -CONECT 2521 -ORDER 2521 -CONECT 2522 -ORDER 2522 -CONECT 2523 -ORDER 2523 -CONECT 2524 -ORDER 2524 -CONECT 2525 -ORDER 2525 -CONECT 2526 -ORDER 2526 -CONECT 2527 -ORDER 2527 -CONECT 2528 -ORDER 2528 -CONECT 2529 -ORDER 2529 -CONECT 2530 -ORDER 2530 -CONECT 2531 -ORDER 2531 -CONECT 2532 -ORDER 2532 -CONECT 2533 -ORDER 2533 -CONECT 2534 -ORDER 2534 -CONECT 2535 -ORDER 2535 -CONECT 2536 -ORDER 2536 -CONECT 2537 -ORDER 2537 -CONECT 2538 -ORDER 2538 -CONECT 2539 -ORDER 2539 -CONECT 2540 -ORDER 2540 -CONECT 2541 -ORDER 2541 -CONECT 2542 -ORDER 2542 -CONECT 2543 -ORDER 2543 -CONECT 2544 -ORDER 2544 -CONECT 2545 -ORDER 2545 -CONECT 2546 -ORDER 2546 -CONECT 2547 -ORDER 2547 -CONECT 2548 -ORDER 2548 -CONECT 2549 -ORDER 2549 -CONECT 2550 -ORDER 2550 -CONECT 2551 -ORDER 2551 -CONECT 2552 -ORDER 2552 -CONECT 2553 -ORDER 2553 -CONECT 2554 -ORDER 2554 -CONECT 2555 -ORDER 2555 -CONECT 2556 -ORDER 2556 -CONECT 2557 -ORDER 2557 -CONECT 2558 -ORDER 2558 -CONECT 2559 -ORDER 2559 -CONECT 2560 -ORDER 2560 -CONECT 2561 -ORDER 2561 -CONECT 2562 -ORDER 2562 -CONECT 2563 -ORDER 2563 -CONECT 2564 -ORDER 2564 -CONECT 2565 -ORDER 2565 -CONECT 2566 -ORDER 2566 -CONECT 2567 -ORDER 2567 -CONECT 2568 -ORDER 2568 -CONECT 2569 -ORDER 2569 -CONECT 2570 -ORDER 2570 -CONECT 2571 -ORDER 2571 -CONECT 2572 -ORDER 2572 -CONECT 2573 -ORDER 2573 -CONECT 2574 -ORDER 2574 -CONECT 2575 -ORDER 2575 -CONECT 2576 -ORDER 2576 -CONECT 2577 -ORDER 2577 -CONECT 2578 -ORDER 2578 -CONECT 2579 -ORDER 2579 -CONECT 2580 -ORDER 2580 -CONECT 2581 -ORDER 2581 -CONECT 2582 -ORDER 2582 -CONECT 2583 -ORDER 2583 -CONECT 2584 -ORDER 2584 -CONECT 2585 -ORDER 2585 -CONECT 2586 -ORDER 2586 -CONECT 2587 -ORDER 2587 -CONECT 2588 -ORDER 2588 -CONECT 2589 -ORDER 2589 -CONECT 2590 -ORDER 2590 -CONECT 2591 -ORDER 2591 -CONECT 2592 -ORDER 2592 -CONECT 2593 -ORDER 2593 -CONECT 2594 -ORDER 2594 -CONECT 2595 -ORDER 2595 -CONECT 2596 -ORDER 2596 -CONECT 2597 -ORDER 2597 -CONECT 2598 -ORDER 2598 -CONECT 2599 -ORDER 2599 -CONECT 2600 -ORDER 2600 -CONECT 2601 -ORDER 2601 -CONECT 2602 -ORDER 2602 -CONECT 2603 -ORDER 2603 -CONECT 2604 -ORDER 2604 -CONECT 2605 -ORDER 2605 -CONECT 2606 -ORDER 2606 -CONECT 2607 -ORDER 2607 -CONECT 2608 -ORDER 2608 -CONECT 2609 -ORDER 2609 -CONECT 2610 -ORDER 2610 -CONECT 2611 -ORDER 2611 -CONECT 2612 -ORDER 2612 -CONECT 2613 -ORDER 2613 -CONECT 2614 -ORDER 2614 -CONECT 2615 -ORDER 2615 -CONECT 2616 -ORDER 2616 -CONECT 2617 -ORDER 2617 -CONECT 2618 -ORDER 2618 -CONECT 2619 -ORDER 2619 -CONECT 2620 -ORDER 2620 -CONECT 2621 -ORDER 2621 -CONECT 2622 -ORDER 2622 -CONECT 2623 -ORDER 2623 -CONECT 2624 -ORDER 2624 -CONECT 2625 -ORDER 2625 -CONECT 2626 -ORDER 2626 -CONECT 2627 -ORDER 2627 -CONECT 2628 -ORDER 2628 -CONECT 2629 -ORDER 2629 -CONECT 2630 -ORDER 2630 -CONECT 2631 -ORDER 2631 -CONECT 2632 -ORDER 2632 -CONECT 2633 -ORDER 2633 -CONECT 2634 -ORDER 2634 -CONECT 2635 -ORDER 2635 -CONECT 2636 -ORDER 2636 -CONECT 2637 -ORDER 2637 -CONECT 2638 -ORDER 2638 -CONECT 2639 -ORDER 2639 -CONECT 2640 -ORDER 2640 -CONECT 2641 -ORDER 2641 -CONECT 2642 -ORDER 2642 -CONECT 2643 -ORDER 2643 -CONECT 2644 -ORDER 2644 -CONECT 2645 -ORDER 2645 -CONECT 2646 -ORDER 2646 -CONECT 2647 -ORDER 2647 -CONECT 2648 -ORDER 2648 -CONECT 2649 -ORDER 2649 -CONECT 2650 -ORDER 2650 -CONECT 2651 -ORDER 2651 -CONECT 2652 -ORDER 2652 -CONECT 2653 -ORDER 2653 -CONECT 2654 -ORDER 2654 -CONECT 2655 -ORDER 2655 -CONECT 2656 -ORDER 2656 -CONECT 2657 -ORDER 2657 -CONECT 2658 -ORDER 2658 -CONECT 2659 -ORDER 2659 -CONECT 2660 -ORDER 2660 -CONECT 2661 -ORDER 2661 -CONECT 2662 -ORDER 2662 -CONECT 2663 -ORDER 2663 -CONECT 2664 -ORDER 2664 -CONECT 2665 -ORDER 2665 -CONECT 2666 -ORDER 2666 -CONECT 2667 -ORDER 2667 -CONECT 2668 -ORDER 2668 -CONECT 2669 -ORDER 2669 -CONECT 2670 -ORDER 2670 -CONECT 2671 -ORDER 2671 -CONECT 2672 -ORDER 2672 -CONECT 2673 -ORDER 2673 -CONECT 2674 -ORDER 2674 -CONECT 2675 -ORDER 2675 -CONECT 2676 -ORDER 2676 -CONECT 2677 -ORDER 2677 -CONECT 2678 -ORDER 2678 -CONECT 2679 -ORDER 2679 -CONECT 2680 -ORDER 2680 -CONECT 2681 -ORDER 2681 -CONECT 2682 -ORDER 2682 -CONECT 2683 -ORDER 2683 -CONECT 2684 -ORDER 2684 -CONECT 2685 -ORDER 2685 -CONECT 2686 -ORDER 2686 -CONECT 2687 -ORDER 2687 -CONECT 2688 -ORDER 2688 -CONECT 2689 -ORDER 2689 -CONECT 2690 -ORDER 2690 -CONECT 2691 -ORDER 2691 -CONECT 2692 -ORDER 2692 -CONECT 2693 -ORDER 2693 -CONECT 2694 -ORDER 2694 -CONECT 2695 -ORDER 2695 -CONECT 2696 -ORDER 2696 -CONECT 2697 -ORDER 2697 -CONECT 2698 -ORDER 2698 -CONECT 2699 -ORDER 2699 -CONECT 2700 -ORDER 2700 -CONECT 2701 -ORDER 2701 -CONECT 2702 -ORDER 2702 -CONECT 2703 -ORDER 2703 -CONECT 2704 -ORDER 2704 -CONECT 2705 -ORDER 2705 -CONECT 2706 -ORDER 2706 -CONECT 2707 -ORDER 2707 -CONECT 2708 -ORDER 2708 -CONECT 2709 -ORDER 2709 -CONECT 2710 -ORDER 2710 -CONECT 2711 -ORDER 2711 -CONECT 2712 -ORDER 2712 -CONECT 2713 -ORDER 2713 -CONECT 2714 -ORDER 2714 -CONECT 2715 -ORDER 2715 -CONECT 2716 -ORDER 2716 -CONECT 2717 -ORDER 2717 -CONECT 2718 -ORDER 2718 -CONECT 2719 -ORDER 2719 -CONECT 2720 -ORDER 2720 -CONECT 2721 -ORDER 2721 -CONECT 2722 -ORDER 2722 -CONECT 2723 -ORDER 2723 -CONECT 2724 -ORDER 2724 -CONECT 2725 -ORDER 2725 -CONECT 2726 -ORDER 2726 -CONECT 2727 -ORDER 2727 -CONECT 2728 -ORDER 2728 -CONECT 2729 -ORDER 2729 -CONECT 2730 -ORDER 2730 -CONECT 2731 -ORDER 2731 -CONECT 2732 -ORDER 2732 -CONECT 2733 -ORDER 2733 -CONECT 2734 -ORDER 2734 -CONECT 2735 -ORDER 2735 -CONECT 2736 -ORDER 2736 -CONECT 2737 -ORDER 2737 -CONECT 2738 -ORDER 2738 -CONECT 2739 -ORDER 2739 -CONECT 2740 -ORDER 2740 -CONECT 2741 -ORDER 2741 -CONECT 2742 -ORDER 2742 -CONECT 2743 -ORDER 2743 -CONECT 2744 -ORDER 2744 -CONECT 2745 -ORDER 2745 -CONECT 2746 -ORDER 2746 -CONECT 2747 -ORDER 2747 -CONECT 2748 -ORDER 2748 -CONECT 2749 -ORDER 2749 -CONECT 2750 -ORDER 2750 -CONECT 2751 -ORDER 2751 -CONECT 2752 -ORDER 2752 -CONECT 2753 -ORDER 2753 -CONECT 2754 -ORDER 2754 -CONECT 2755 -ORDER 2755 -CONECT 2756 -ORDER 2756 -CONECT 2757 -ORDER 2757 -CONECT 2758 -ORDER 2758 -CONECT 2759 -ORDER 2759 -CONECT 2760 -ORDER 2760 -CONECT 2761 -ORDER 2761 -CONECT 2762 -ORDER 2762 -CONECT 2763 -ORDER 2763 -CONECT 2764 -ORDER 2764 -CONECT 2765 -ORDER 2765 -CONECT 2766 -ORDER 2766 -CONECT 2767 -ORDER 2767 -CONECT 2768 -ORDER 2768 -CONECT 2769 -ORDER 2769 -CONECT 2770 -ORDER 2770 -CONECT 2771 -ORDER 2771 -CONECT 2772 -ORDER 2772 -CONECT 2773 -ORDER 2773 -CONECT 2774 -ORDER 2774 -CONECT 2775 -ORDER 2775 -CONECT 2776 -ORDER 2776 -CONECT 2777 -ORDER 2777 -CONECT 2778 -ORDER 2778 -CONECT 2779 -ORDER 2779 -CONECT 2780 -ORDER 2780 -CONECT 2781 -ORDER 2781 -CONECT 2782 -ORDER 2782 -CONECT 2783 -ORDER 2783 -CONECT 2784 -ORDER 2784 -CONECT 2785 -ORDER 2785 -CONECT 2786 -ORDER 2786 -CONECT 2787 -ORDER 2787 -CONECT 2788 -ORDER 2788 -CONECT 2789 -ORDER 2789 -CONECT 2790 -ORDER 2790 -CONECT 2791 -ORDER 2791 -CONECT 2792 -ORDER 2792 -CONECT 2793 -ORDER 2793 -CONECT 2794 -ORDER 2794 -CONECT 2795 -ORDER 2795 -CONECT 2796 -ORDER 2796 -CONECT 2797 -ORDER 2797 -CONECT 2798 -ORDER 2798 -CONECT 2799 -ORDER 2799 -CONECT 2800 -ORDER 2800 -CONECT 2801 -ORDER 2801 -CONECT 2802 -ORDER 2802 -CONECT 2803 -ORDER 2803 -CONECT 2804 -ORDER 2804 -CONECT 2805 -ORDER 2805 -CONECT 2806 -ORDER 2806 -CONECT 2807 -ORDER 2807 -CONECT 2808 -ORDER 2808 -CONECT 2809 -ORDER 2809 -CONECT 2810 -ORDER 2810 -CONECT 2811 -ORDER 2811 -CONECT 2812 -ORDER 2812 -CONECT 2813 -ORDER 2813 -CONECT 2814 -ORDER 2814 -CONECT 2815 -ORDER 2815 -CONECT 2816 -ORDER 2816 -CONECT 2817 -ORDER 2817 -CONECT 2818 -ORDER 2818 -CONECT 2819 -ORDER 2819 -CONECT 2820 -ORDER 2820 -CONECT 2821 -ORDER 2821 -CONECT 2822 -ORDER 2822 -CONECT 2823 -ORDER 2823 -CONECT 2824 -ORDER 2824 -CONECT 2825 -ORDER 2825 -CONECT 2826 -ORDER 2826 -CONECT 2827 -ORDER 2827 -CONECT 2828 -ORDER 2828 -CONECT 2829 -ORDER 2829 -CONECT 2830 -ORDER 2830 -CONECT 2831 -ORDER 2831 -CONECT 2832 -ORDER 2832 -CONECT 2833 -ORDER 2833 -CONECT 2834 -ORDER 2834 -CONECT 2835 -ORDER 2835 -CONECT 2836 -ORDER 2836 -CONECT 2837 -ORDER 2837 -CONECT 2838 -ORDER 2838 -CONECT 2839 -ORDER 2839 -CONECT 2840 -ORDER 2840 -CONECT 2841 -ORDER 2841 -CONECT 2842 -ORDER 2842 -CONECT 2843 -ORDER 2843 -CONECT 2844 -ORDER 2844 -CONECT 2845 -ORDER 2845 -CONECT 2846 -ORDER 2846 -CONECT 2847 -ORDER 2847 -CONECT 2848 -ORDER 2848 -CONECT 2849 -ORDER 2849 -CONECT 2850 -ORDER 2850 -CONECT 2851 -ORDER 2851 -CONECT 2852 -ORDER 2852 -CONECT 2853 -ORDER 2853 -CONECT 2854 -ORDER 2854 -CONECT 2855 -ORDER 2855 -CONECT 2856 -ORDER 2856 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-CONECT 2897 -ORDER 2897 -CONECT 2898 -ORDER 2898 -CONECT 2899 -ORDER 2899 -CONECT 2900 -ORDER 2900 -CONECT 2901 -ORDER 2901 -CONECT 2902 -ORDER 2902 -CONECT 2903 -ORDER 2903 -CONECT 2904 -ORDER 2904 -CONECT 2905 -ORDER 2905 -CONECT 2906 -ORDER 2906 -CONECT 2907 -ORDER 2907 -CONECT 2908 -ORDER 2908 -CONECT 2909 -ORDER 2909 -CONECT 2910 -ORDER 2910 -CONECT 2911 -ORDER 2911 -CONECT 2912 -ORDER 2912 -CONECT 2913 -ORDER 2913 -CONECT 2914 -ORDER 2914 -CONECT 2915 -ORDER 2915 -CONECT 2916 -ORDER 2916 -CONECT 2917 -ORDER 2917 -CONECT 2918 -ORDER 2918 -CONECT 2919 -ORDER 2919 -CONECT 2920 -ORDER 2920 -CONECT 2921 -ORDER 2921 -CONECT 2922 -ORDER 2922 -CONECT 2923 -ORDER 2923 -CONECT 2924 -ORDER 2924 -CONECT 2925 -ORDER 2925 -CONECT 2926 -ORDER 2926 -CONECT 2927 -ORDER 2927 -CONECT 2928 -ORDER 2928 -CONECT 2929 -ORDER 2929 -CONECT 2930 -ORDER 2930 -CONECT 2931 -ORDER 2931 -CONECT 2932 -ORDER 2932 -CONECT 2933 -ORDER 2933 -CONECT 2934 -ORDER 2934 -CONECT 2935 -ORDER 2935 -CONECT 2936 -ORDER 2936 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-CONECT 3017 -ORDER 3017 -CONECT 3018 -ORDER 3018 -CONECT 3019 -ORDER 3019 -CONECT 3020 -ORDER 3020 -CONECT 3021 -ORDER 3021 -CONECT 3022 -ORDER 3022 -CONECT 3023 -ORDER 3023 -CONECT 3024 -ORDER 3024 -CONECT 3025 -ORDER 3025 -CONECT 3026 -ORDER 3026 -CONECT 3027 -ORDER 3027 -CONECT 3028 -ORDER 3028 -CONECT 3029 -ORDER 3029 -CONECT 3030 -ORDER 3030 -CONECT 3031 -ORDER 3031 -CONECT 3032 -ORDER 3032 -CONECT 3033 -ORDER 3033 -CONECT 3034 -ORDER 3034 -CONECT 3035 -ORDER 3035 -CONECT 3036 -ORDER 3036 -CONECT 3037 -ORDER 3037 -CONECT 3038 -ORDER 3038 -CONECT 3039 -ORDER 3039 -CONECT 3040 -ORDER 3040 -CONECT 3041 -ORDER 3041 -CONECT 3042 -ORDER 3042 -CONECT 3043 -ORDER 3043 -CONECT 3044 -ORDER 3044 -CONECT 3045 -ORDER 3045 -CONECT 3046 -ORDER 3046 -CONECT 3047 -ORDER 3047 -CONECT 3048 -ORDER 3048 -CONECT 3049 -ORDER 3049 -CONECT 3050 -ORDER 3050 -CONECT 3051 -ORDER 3051 -CONECT 3052 -ORDER 3052 -CONECT 3053 -ORDER 3053 -CONECT 3054 -ORDER 3054 -CONECT 3055 -ORDER 3055 -CONECT 3056 -ORDER 3056 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-CONECT 3257 -ORDER 3257 -CONECT 3258 -ORDER 3258 -CONECT 3259 -ORDER 3259 -CONECT 3260 -ORDER 3260 -CONECT 3261 -ORDER 3261 -CONECT 3262 -ORDER 3262 -CONECT 3263 -ORDER 3263 -CONECT 3264 -ORDER 3264 -CONECT 3265 -ORDER 3265 -CONECT 3266 -ORDER 3266 -CONECT 3267 -ORDER 3267 -CONECT 3268 -ORDER 3268 -CONECT 3269 -ORDER 3269 -CONECT 3270 -ORDER 3270 -CONECT 3271 -ORDER 3271 -CONECT 3272 -ORDER 3272 -CONECT 3273 -ORDER 3273 -CONECT 3274 -ORDER 3274 -CONECT 3275 -ORDER 3275 -CONECT 3276 -ORDER 3276 -CONECT 3277 -ORDER 3277 -CONECT 3278 -ORDER 3278 -CONECT 3279 -ORDER 3279 -CONECT 3280 -ORDER 3280 -CONECT 3281 -ORDER 3281 -CONECT 3282 -ORDER 3282 -CONECT 3283 -ORDER 3283 -CONECT 3284 -ORDER 3284 -CONECT 3285 -ORDER 3285 -CONECT 3286 -ORDER 3286 -CONECT 3287 -ORDER 3287 -CONECT 3288 -ORDER 3288 -CONECT 3289 -ORDER 3289 -CONECT 3290 -ORDER 3290 -CONECT 3291 -ORDER 3291 -CONECT 3292 -ORDER 3292 -CONECT 3293 -ORDER 3293 -CONECT 3294 -ORDER 3294 -CONECT 3295 -ORDER 3295 -CONECT 3296 -ORDER 3296 -CONECT 3297 -ORDER 3297 -CONECT 3298 -ORDER 3298 -CONECT 3299 -ORDER 3299 -CONECT 3300 -ORDER 3300 -CONECT 3301 -ORDER 3301 -CONECT 3302 -ORDER 3302 -CONECT 3303 -ORDER 3303 -CONECT 3304 -ORDER 3304 -CONECT 3305 -ORDER 3305 -CONECT 3306 -ORDER 3306 -CONECT 3307 -ORDER 3307 -CONECT 3308 -ORDER 3308 -CONECT 3309 -ORDER 3309 -CONECT 3310 -ORDER 3310 -CONECT 3311 -ORDER 3311 -CONECT 3312 -ORDER 3312 -CONECT 3313 -ORDER 3313 -CONECT 3314 -ORDER 3314 -CONECT 3315 -ORDER 3315 -CONECT 3316 -ORDER 3316 -CONECT 3317 -ORDER 3317 -CONECT 3318 -ORDER 3318 -CONECT 3319 -ORDER 3319 -CONECT 3320 -ORDER 3320 -CONECT 3321 -ORDER 3321 -CONECT 3322 -ORDER 3322 -CONECT 3323 -ORDER 3323 -CONECT 3324 -ORDER 3324 -CONECT 3325 -ORDER 3325 -CONECT 3326 -ORDER 3326 -CONECT 3327 -ORDER 3327 -CONECT 3328 -ORDER 3328 -CONECT 3329 -ORDER 3329 -CONECT 3330 -ORDER 3330 -CONECT 3331 -ORDER 3331 -CONECT 3332 -ORDER 3332 -CONECT 3333 -ORDER 3333 -CONECT 3334 -ORDER 3334 -CONECT 3335 -ORDER 3335 -CONECT 3336 -ORDER 3336 -CONECT 3337 -ORDER 3337 -CONECT 3338 -ORDER 3338 -CONECT 3339 -ORDER 3339 -CONECT 3340 -ORDER 3340 -CONECT 3341 -ORDER 3341 -END diff --git a/testsuite/MDAnalysisTests/data/adk_autopsf_formatted.pdb b/testsuite/MDAnalysisTests/data/adk_autopsf_formatted.pdb deleted file mode 100644 index 673a5538468..00000000000 --- a/testsuite/MDAnalysisTests/data/adk_autopsf_formatted.pdb +++ /dev/null @@ -1,3341 +0,0 @@ -ATOM 1 N MET 4 1 -11.053 26.680 12.742 0.00 0.00 4AKE -ATOM 2 HT1 MET 4 1 -10.557 27.134 11.954 0.00 0.00 4AKE -ATOM 3 HT2 MET 4 1 -11.565 27.408 13.276 0.00 0.00 4AKE -ATOM 4 HT3 MET 4 1 -11.767 26.028 12.338 0.00 0.00 4AKE -ATOM 5 CA MET 4 1 -10.097 25.954 13.632 0.00 0.00 4AKE -ATOM 6 HA MET 4 1 -9.303 26.646 13.886 0.00 0.00 4AKE -ATOM 7 CB MET 4 1 -10.869 25.530 14.911 0.00 0.00 4AKE -ATOM 8 HB1 MET 4 1 -11.365 24.545 14.758 0.00 0.00 4AKE -ATOM 9 HB2 MET 4 1 -11.686 26.258 15.124 0.00 0.00 4AKE -ATOM 10 CG MET 4 1 -9.993 25.509 16.181 0.00 0.00 4AKE -ATOM 11 HG1 MET 4 1 -10.547 26.033 16.994 0.00 0.00 4AKE -ATOM 12 HG2 MET 4 1 -9.068 26.105 16.010 0.00 0.00 4AKE -ATOM 13 SD MET 4 1 -9.555 23.853 16.769 0.00 0.00 4AKE -ATOM 14 CE MET 4 1 -11.146 23.543 17.595 0.00 0.00 4AKE -ATOM 15 HE1 MET 4 1 -12.000 23.597 16.888 0.00 0.00 4AKE -ATOM 16 HE2 MET 4 1 -11.328 24.280 18.409 0.00 0.00 4AKE -ATOM 17 HE3 MET 4 1 -11.161 22.534 18.063 0.00 0.00 4AKE -ATOM 18 C MET 4 1 -9.484 24.769 12.896 0.00 0.00 4AKE -ATOM 19 O MET 4 1 -10.210 23.949 12.352 0.00 0.00 4AKE -ATOM 20 N ARG 4 2 -8.155 24.716 12.738 0.00 0.00 4AKE -ATOM 21 HN ARG 4 2 -7.563 25.457 13.113 0.00 0.00 4AKE -ATOM 22 CA ARG 4 2 -7.477 23.806 11.838 0.00 0.00 4AKE -ATOM 23 HA ARG 4 2 -8.177 23.121 11.390 0.00 0.00 4AKE -ATOM 24 CB ARG 4 2 -6.746 24.609 10.745 0.00 0.00 4AKE -ATOM 25 HB1 ARG 4 2 -6.241 23.910 10.040 0.00 0.00 4AKE -ATOM 26 HB2 ARG 4 2 -5.956 25.213 11.249 0.00 0.00 4AKE -ATOM 27 CG ARG 4 2 -7.630 25.576 9.934 0.00 0.00 4AKE -ATOM 28 HG1 ARG 4 2 -8.642 25.663 10.378 0.00 0.00 4AKE -ATOM 29 HG2 ARG 4 2 -7.756 25.124 8.929 0.00 0.00 4AKE -ATOM 30 CD ARG 4 2 -7.013 26.977 9.855 0.00 0.00 4AKE -ATOM 31 HD1 ARG 4 2 -5.908 26.897 9.963 0.00 0.00 4AKE -ATOM 32 HD2 ARG 4 2 -7.396 27.635 10.671 0.00 0.00 4AKE -ATOM 33 NE ARG 4 2 -7.357 27.538 8.504 0.00 0.00 4AKE -ATOM 34 HE ARG 4 2 -7.993 27.046 7.925 0.00 0.00 4AKE -ATOM 35 CZ ARG 4 2 -6.663 28.532 7.937 0.00 0.00 4AKE -ATOM 36 NH1 ARG 4 2 -5.740 29.204 8.611 0.00 0.00 4AKE -ATOM 37 HH11 ARG 4 2 -5.508 28.887 9.528 0.00 0.00 4AKE -ATOM 38 HH12 ARG 4 2 -5.228 29.935 8.188 0.00 0.00 4AKE -ATOM 39 NH2 ARG 4 2 -6.898 28.852 6.667 0.00 0.00 4AKE -ATOM 40 HH21 ARG 4 2 -7.598 28.372 6.157 0.00 0.00 4AKE -ATOM 41 HH22 ARG 4 2 -6.375 29.585 6.248 0.00 0.00 4AKE -ATOM 42 C ARG 4 2 -6.428 22.993 12.568 0.00 0.00 4AKE -ATOM 43 O ARG 4 2 -5.577 23.543 13.263 0.00 0.00 4AKE -ATOM 44 N ILE 4 3 -6.474 21.656 12.431 0.00 0.00 4AKE -ATOM 45 HN ILE 4 3 -7.151 21.219 11.837 0.00 0.00 4AKE -ATOM 46 CA ILE 4 3 -5.645 20.766 13.229 0.00 0.00 4AKE -ATOM 47 HA ILE 4 3 -4.846 21.320 13.693 0.00 0.00 4AKE -ATOM 48 CB ILE 4 3 -6.475 20.079 14.320 0.00 0.00 4AKE -ATOM 49 HB ILE 4 3 -7.212 19.409 13.823 0.00 0.00 4AKE -ATOM 50 CG2 ILE 4 3 -5.542 19.237 15.215 0.00 0.00 4AKE -ATOM 51 HG21 ILE 4 3 -4.695 19.852 15.586 0.00 0.00 4AKE -ATOM 52 HG22 ILE 4 3 -5.128 18.363 14.670 0.00 0.00 4AKE -ATOM 53 HG23 ILE 4 3 -6.095 18.846 16.090 0.00 0.00 4AKE -ATOM 54 CG1 ILE 4 3 -7.306 21.073 15.176 0.00 0.00 4AKE -ATOM 55 HG11 ILE 4 3 -7.826 21.809 14.527 0.00 0.00 4AKE -ATOM 56 HG12 ILE 4 3 -6.630 21.651 15.837 0.00 0.00 4AKE -ATOM 57 CD ILE 4 3 -8.386 20.388 16.021 0.00 0.00 4AKE -ATOM 58 HD1 ILE 4 3 -7.956 19.616 16.690 0.00 0.00 4AKE -ATOM 59 HD2 ILE 4 3 -9.138 19.912 15.357 0.00 0.00 4AKE -ATOM 60 HD3 ILE 4 3 -8.909 21.131 16.659 0.00 0.00 4AKE -ATOM 61 C ILE 4 3 -5.006 19.701 12.340 0.00 0.00 4AKE -ATOM 62 O ILE 4 3 -5.671 19.161 11.460 0.00 0.00 4AKE -ATOM 63 N ILE 4 4 -3.711 19.362 12.544 0.00 0.00 4AKE -ATOM 64 HN ILE 4 4 -3.167 19.880 13.206 0.00 0.00 4AKE -ATOM 65 CA ILE 4 4 -3.074 18.168 11.972 0.00 0.00 4AKE -ATOM 66 HA ILE 4 4 -3.706 17.739 11.207 0.00 0.00 4AKE -ATOM 67 CB ILE 4 4 -1.689 18.443 11.366 0.00 0.00 4AKE -ATOM 68 HB ILE 4 4 -1.054 18.928 12.142 0.00 0.00 4AKE -ATOM 69 CG2 ILE 4 4 -0.999 17.134 10.901 0.00 0.00 4AKE -ATOM 70 HG21 ILE 4 4 -1.624 16.620 10.138 0.00 0.00 4AKE -ATOM 71 HG22 ILE 4 4 -0.810 16.431 11.736 0.00 0.00 4AKE -ATOM 72 HG23 ILE 4 4 -0.012 17.352 10.445 0.00 0.00 4AKE -ATOM 73 CG1 ILE 4 4 -1.807 19.409 10.169 0.00 0.00 4AKE -ATOM 74 HG11 ILE 4 4 -2.488 20.237 10.447 0.00 0.00 4AKE -ATOM 75 HG12 ILE 4 4 -2.271 18.866 9.315 0.00 0.00 4AKE -ATOM 76 CD ILE 4 4 -0.463 20.006 9.734 0.00 0.00 4AKE -ATOM 77 HD1 ILE 4 4 0.278 19.216 9.495 0.00 0.00 4AKE -ATOM 78 HD2 ILE 4 4 -0.036 20.641 10.540 0.00 0.00 4AKE -ATOM 79 HD3 ILE 4 4 -0.587 20.630 8.826 0.00 0.00 4AKE -ATOM 80 C ILE 4 4 -2.911 17.124 13.068 0.00 0.00 4AKE -ATOM 81 O ILE 4 4 -2.479 17.440 14.178 0.00 0.00 4AKE -ATOM 82 N LEU 4 5 -3.234 15.843 12.787 0.00 0.00 4AKE -ATOM 83 HN LEU 4 5 -3.655 15.611 11.903 0.00 0.00 4AKE -ATOM 84 CA LEU 4 5 -2.941 14.746 13.693 0.00 0.00 4AKE -ATOM 85 HA LEU 4 5 -2.727 15.144 14.676 0.00 0.00 4AKE -ATOM 86 CB LEU 4 5 -4.125 13.766 13.851 0.00 0.00 4AKE -ATOM 87 HB1 LEU 4 5 -3.880 13.034 14.650 0.00 0.00 4AKE -ATOM 88 HB2 LEU 4 5 -4.262 13.202 12.899 0.00 0.00 4AKE -ATOM 89 CG LEU 4 5 -5.473 14.430 14.196 0.00 0.00 4AKE -ATOM 90 HG LEU 4 5 -5.761 15.074 13.329 0.00 0.00 4AKE -ATOM 91 CD1 LEU 4 5 -6.539 13.343 14.366 0.00 0.00 4AKE -ATOM 92 HD11 LEU 4 5 -6.273 12.670 15.209 0.00 0.00 4AKE -ATOM 93 HD12 LEU 4 5 -6.618 12.729 13.442 0.00 0.00 4AKE -ATOM 94 HD13 LEU 4 5 -7.530 13.795 14.577 0.00 0.00 4AKE -ATOM 95 CD2 LEU 4 5 -5.432 15.316 15.452 0.00 0.00 4AKE -ATOM 96 HD21 LEU 4 5 -4.573 16.018 15.432 0.00 0.00 4AKE -ATOM 97 HD22 LEU 4 5 -5.369 14.689 16.362 0.00 0.00 4AKE -ATOM 98 HD23 LEU 4 5 -6.359 15.920 15.524 0.00 0.00 4AKE -ATOM 99 C LEU 4 5 -1.697 13.972 13.276 0.00 0.00 4AKE -ATOM 100 O LEU 4 5 -1.602 13.391 12.192 0.00 0.00 4AKE -ATOM 101 N LEU 4 6 -0.698 13.933 14.170 0.00 0.00 4AKE -ATOM 102 HN LEU 4 6 -0.817 14.371 15.069 0.00 0.00 4AKE -ATOM 103 CA LEU 4 6 0.610 13.369 13.924 0.00 0.00 4AKE -ATOM 104 HA LEU 4 6 0.679 13.057 12.892 0.00 0.00 4AKE -ATOM 105 CB LEU 4 6 1.657 14.471 14.225 0.00 0.00 4AKE -ATOM 106 HB1 LEU 4 6 2.035 14.381 15.266 0.00 0.00 4AKE -ATOM 107 HB2 LEU 4 6 1.120 15.448 14.180 0.00 0.00 4AKE -ATOM 108 CG LEU 4 6 2.849 14.603 13.255 0.00 0.00 4AKE -ATOM 109 HG LEU 4 6 3.482 13.688 13.316 0.00 0.00 4AKE -ATOM 110 CD1 LEU 4 6 2.410 14.818 11.796 0.00 0.00 4AKE -ATOM 111 HD11 LEU 4 6 1.684 15.657 11.734 0.00 0.00 4AKE -ATOM 112 HD12 LEU 4 6 1.935 13.914 11.367 0.00 0.00 4AKE -ATOM 113 HD13 LEU 4 6 3.286 15.079 11.165 0.00 0.00 4AKE -ATOM 114 CD2 LEU 4 6 3.694 15.803 13.708 0.00 0.00 4AKE -ATOM 115 HD21 LEU 4 6 4.046 15.660 14.753 0.00 0.00 4AKE -ATOM 116 HD22 LEU 4 6 3.086 16.732 13.677 0.00 0.00 4AKE -ATOM 117 HD23 LEU 4 6 4.578 15.942 13.054 0.00 0.00 4AKE -ATOM 118 C LEU 4 6 0.799 12.131 14.797 0.00 0.00 4AKE -ATOM 119 O LEU 4 6 0.167 11.973 15.838 0.00 0.00 4AKE -ATOM 120 N GLY 4 7 1.632 11.158 14.382 0.00 0.00 4AKE -ATOM 121 HN GLY 4 7 2.162 11.273 13.547 0.00 0.00 4AKE -ATOM 122 CA GLY 4 7 1.895 9.974 15.203 0.00 0.00 4AKE -ATOM 123 HA1 GLY 4 7 1.135 9.856 15.965 0.00 0.00 4AKE -ATOM 124 HA2 GLY 4 7 2.883 10.086 15.626 0.00 0.00 4AKE -ATOM 125 C GLY 4 7 1.878 8.709 14.404 0.00 0.00 4AKE -ATOM 126 O GLY 4 7 1.370 8.663 13.278 0.00 0.00 4AKE -ATOM 127 N ALA 4 8 2.392 7.617 14.993 0.00 0.00 4AKE -ATOM 128 HN ALA 4 8 2.785 7.695 15.911 0.00 0.00 4AKE -ATOM 129 CA ALA 4 8 2.606 6.328 14.367 0.00 0.00 4AKE -ATOM 130 HA ALA 4 8 3.321 6.497 13.574 0.00 0.00 4AKE -ATOM 131 CB ALA 4 8 3.276 5.409 15.411 0.00 0.00 4AKE -ATOM 132 HB1 ALA 4 8 2.620 5.235 16.289 0.00 0.00 4AKE -ATOM 133 HB2 ALA 4 8 4.215 5.876 15.786 0.00 0.00 4AKE -ATOM 134 HB3 ALA 4 8 3.563 4.421 14.994 0.00 0.00 4AKE -ATOM 135 C ALA 4 8 1.361 5.649 13.752 0.00 0.00 4AKE -ATOM 136 O ALA 4 8 0.207 6.056 13.981 0.00 0.00 4AKE -ATOM 137 N PRO 4 9 1.500 4.604 12.937 0.00 0.00 4AKE -ATOM 138 CD PRO 4 9 2.744 4.253 12.240 0.00 0.00 4AKE -ATOM 139 HD1 PRO 4 9 3.409 3.692 12.935 0.00 0.00 4AKE -ATOM 140 HD2 PRO 4 9 3.275 5.150 11.854 0.00 0.00 4AKE -ATOM 141 CA PRO 4 9 0.391 3.743 12.537 0.00 0.00 4AKE -ATOM 142 HA PRO 4 9 -0.315 4.324 11.967 0.00 0.00 4AKE -ATOM 143 CB PRO 4 9 1.080 2.644 11.701 0.00 0.00 4AKE -ATOM 144 HB1 PRO 4 9 0.417 2.185 10.947 0.00 0.00 4AKE -ATOM 145 HB2 PRO 4 9 1.477 1.840 12.369 0.00 0.00 4AKE -ATOM 146 CG PRO 4 9 2.297 3.345 11.095 0.00 0.00 4AKE -ATOM 147 HG1 PRO 4 9 3.104 2.633 10.811 0.00 0.00 4AKE -ATOM 148 HG2 PRO 4 9 2.015 3.953 10.212 0.00 0.00 4AKE -ATOM 149 C PRO 4 9 -0.333 3.147 13.733 0.00 0.00 4AKE -ATOM 150 O PRO 4 9 0.263 2.366 14.444 0.00 0.00 4AKE -ATOM 151 N GLY 4 10 -1.607 3.478 14.023 0.00 0.00 4AKE -ATOM 152 HN GLY 4 10 -2.103 4.132 13.468 0.00 0.00 4AKE -ATOM 153 CA GLY 4 10 -2.271 2.876 15.192 0.00 0.00 4AKE -ATOM 154 HA1 GLY 4 10 -1.838 1.906 15.415 0.00 0.00 4AKE -ATOM 155 HA2 GLY 4 10 -3.322 2.791 14.968 0.00 0.00 4AKE -ATOM 156 C GLY 4 10 -2.172 3.684 16.460 0.00 0.00 4AKE -ATOM 157 O GLY 4 10 -2.684 3.285 17.503 0.00 0.00 4AKE -ATOM 158 N ALA 4 11 -1.564 4.884 16.397 0.00 0.00 4AKE -ATOM 159 HN ALA 4 11 -1.003 5.116 15.605 0.00 0.00 4AKE -ATOM 160 CA ALA 4 11 -1.446 5.791 17.528 0.00 0.00 4AKE -ATOM 161 HA ALA 4 11 -0.888 5.274 18.298 0.00 0.00 4AKE -ATOM 162 CB ALA 4 11 -0.624 7.020 17.099 0.00 0.00 4AKE -ATOM 163 HB1 ALA 4 11 -1.144 7.629 16.335 0.00 0.00 4AKE -ATOM 164 HB2 ALA 4 11 0.362 6.698 16.701 0.00 0.00 4AKE -ATOM 165 HB3 ALA 4 11 -0.415 7.664 17.983 0.00 0.00 4AKE -ATOM 166 C ALA 4 11 -2.767 6.242 18.176 0.00 0.00 4AKE -ATOM 167 O ALA 4 11 -2.816 6.553 19.358 0.00 0.00 4AKE -ATOM 168 N GLY 4 12 -3.886 6.242 17.418 0.00 0.00 4AKE -ATOM 169 HN GLY 4 12 -3.847 5.836 16.517 0.00 0.00 4AKE -ATOM 170 CA GLY 4 12 -5.205 6.616 17.945 0.00 0.00 4AKE -ATOM 171 HA1 GLY 4 12 -5.144 6.862 18.997 0.00 0.00 4AKE -ATOM 172 HA2 GLY 4 12 -5.881 5.791 17.768 0.00 0.00 4AKE -ATOM 173 C GLY 4 12 -5.807 7.815 17.272 0.00 0.00 4AKE -ATOM 174 O GLY 4 12 -6.850 8.302 17.687 0.00 0.00 4AKE -ATOM 175 N LYS 4 13 -5.173 8.307 16.191 0.00 0.00 4AKE -ATOM 176 HN LYS 4 13 -4.299 7.923 15.947 0.00 0.00 4AKE -ATOM 177 CA LYS 4 13 -5.576 9.505 15.461 0.00 0.00 4AKE -ATOM 178 HA LYS 4 13 -5.475 10.337 16.147 0.00 0.00 4AKE -ATOM 179 CB LYS 4 13 -4.637 9.763 14.259 0.00 0.00 4AKE -ATOM 180 HB1 LYS 4 13 -4.992 10.682 13.727 0.00 0.00 4AKE -ATOM 181 HB2 LYS 4 13 -4.720 8.933 13.530 0.00 0.00 4AKE -ATOM 182 CG LYS 4 13 -3.170 10.008 14.659 0.00 0.00 4AKE -ATOM 183 HG1 LYS 4 13 -2.740 9.142 15.198 0.00 0.00 4AKE -ATOM 184 HG2 LYS 4 13 -3.161 10.865 15.380 0.00 0.00 4AKE -ATOM 185 CD LYS 4 13 -2.307 10.429 13.455 0.00 0.00 4AKE -ATOM 186 HD1 LYS 4 13 -1.324 10.800 13.819 0.00 0.00 4AKE -ATOM 187 HD2 LYS 4 13 -2.813 11.295 12.966 0.00 0.00 4AKE -ATOM 188 CE LYS 4 13 -2.097 9.371 12.380 0.00 0.00 4AKE -ATOM 189 HE1 LYS 4 13 -1.557 9.793 11.503 0.00 0.00 4AKE -ATOM 190 HE2 LYS 4 13 -3.066 8.949 12.037 0.00 0.00 4AKE -ATOM 191 NZ LYS 4 13 -1.274 8.303 12.963 0.00 0.00 4AKE -ATOM 192 HZ1 LYS 4 13 -1.599 8.104 13.926 0.00 0.00 4AKE -ATOM 193 HZ2 LYS 4 13 -0.272 8.622 13.051 0.00 0.00 4AKE -ATOM 194 HZ3 LYS 4 13 -1.273 7.438 12.403 0.00 0.00 4AKE -ATOM 195 C LYS 4 13 -7.040 9.537 15.013 0.00 0.00 4AKE -ATOM 196 O LYS 4 13 -7.814 10.319 15.546 0.00 0.00 4AKE -ATOM 197 N GLY 4 14 -7.464 8.657 14.074 0.00 0.00 4AKE -ATOM 198 HN GLY 4 14 -6.800 8.143 13.552 0.00 0.00 4AKE -ATOM 199 CA GLY 4 14 -8.847 8.577 13.578 0.00 0.00 4AKE -ATOM 200 HA1 GLY 4 14 -8.911 7.743 12.897 0.00 0.00 4AKE -ATOM 201 HA2 GLY 4 14 -9.062 9.511 13.078 0.00 0.00 4AKE -ATOM 202 C GLY 4 14 -9.917 8.374 14.628 0.00 0.00 4AKE -ATOM 203 O GLY 4 14 -10.980 8.983 14.586 0.00 0.00 4AKE -ATOM 204 N THR 4 15 -9.628 7.540 15.647 0.00 0.00 4AKE -ATOM 205 HN THR 4 15 -8.770 7.043 15.643 0.00 0.00 4AKE -ATOM 206 CA THR 4 15 -10.459 7.331 16.838 0.00 0.00 4AKE -ATOM 207 HA THR 4 15 -11.394 6.889 16.525 0.00 0.00 4AKE -ATOM 208 CB THR 4 15 -9.758 6.429 17.855 0.00 0.00 4AKE -ATOM 209 HB THR 4 15 -8.795 6.894 18.172 0.00 0.00 4AKE -ATOM 210 OG1 THR 4 15 -9.451 5.169 17.276 0.00 0.00 4AKE -ATOM 211 HG1 THR 4 15 -10.293 4.694 17.292 0.00 0.00 4AKE -ATOM 212 CG2 THR 4 15 -10.605 6.155 19.105 0.00 0.00 4AKE -ATOM 213 HG21 THR 4 15 -11.620 5.794 18.837 0.00 0.00 4AKE -ATOM 214 HG22 THR 4 15 -10.710 7.075 19.720 0.00 0.00 4AKE -ATOM 215 HG23 THR 4 15 -10.120 5.388 19.747 0.00 0.00 4AKE -ATOM 216 C THR 4 15 -10.793 8.632 17.539 0.00 0.00 4AKE -ATOM 217 O THR 4 15 -11.934 8.922 17.892 0.00 0.00 4AKE -ATOM 218 N GLN 4 16 -9.775 9.485 17.729 0.00 0.00 4AKE -ATOM 219 HN GLN 4 16 -8.852 9.254 17.420 0.00 0.00 4AKE -ATOM 220 CA GLN 4 16 -9.946 10.775 18.346 0.00 0.00 4AKE -ATOM 221 HA GLN 4 16 -10.722 10.698 19.093 0.00 0.00 4AKE -ATOM 222 CB GLN 4 16 -8.627 11.184 19.029 0.00 0.00 4AKE -ATOM 223 HB1 GLN 4 16 -8.721 12.222 19.405 0.00 0.00 4AKE -ATOM 224 HB2 GLN 4 16 -7.806 11.175 18.275 0.00 0.00 4AKE -ATOM 225 CG GLN 4 16 -8.242 10.233 20.192 0.00 0.00 4AKE -ATOM 226 HG1 GLN 4 16 -7.330 10.583 20.707 0.00 0.00 4AKE -ATOM 227 HG2 GLN 4 16 -8.032 9.217 19.793 0.00 0.00 4AKE -ATOM 228 CD GLN 4 16 -9.317 10.061 21.267 0.00 0.00 4AKE -ATOM 229 OE1 GLN 4 16 -9.498 8.981 21.807 0.00 0.00 4AKE -ATOM 230 NE2 GLN 4 16 -10.039 11.155 21.602 0.00 0.00 4AKE -ATOM 231 HE21 GLN 4 16 -10.681 11.038 22.354 0.00 0.00 4AKE -ATOM 232 HE22 GLN 4 16 -9.889 12.012 21.129 0.00 0.00 4AKE -ATOM 233 C GLN 4 16 -10.427 11.851 17.392 0.00 0.00 4AKE -ATOM 234 O GLN 4 16 -11.102 12.793 17.807 0.00 0.00 4AKE -ATOM 235 N ALA 4 17 -10.132 11.725 16.087 0.00 0.00 4AKE -ATOM 236 HN ALA 4 17 -9.503 11.000 15.790 0.00 0.00 4AKE -ATOM 237 CA ALA 4 17 -10.613 12.592 15.034 0.00 0.00 4AKE -ATOM 238 HA ALA 4 17 -10.229 13.574 15.251 0.00 0.00 4AKE -ATOM 239 CB ALA 4 17 -10.095 12.110 13.664 0.00 0.00 4AKE -ATOM 240 HB1 ALA 4 17 -10.543 11.132 13.392 0.00 0.00 4AKE -ATOM 241 HB2 ALA 4 17 -8.991 11.989 13.680 0.00 0.00 4AKE -ATOM 242 HB3 ALA 4 17 -10.352 12.832 12.862 0.00 0.00 4AKE -ATOM 243 C ALA 4 17 -12.130 12.718 14.980 0.00 0.00 4AKE -ATOM 244 O ALA 4 17 -12.675 13.810 14.849 0.00 0.00 4AKE -ATOM 245 N GLN 4 18 -12.836 11.585 15.151 0.00 0.00 4AKE -ATOM 246 HN GLN 4 18 -12.338 10.718 15.195 0.00 0.00 4AKE -ATOM 247 CA GLN 4 18 -14.284 11.508 15.252 0.00 0.00 4AKE -ATOM 248 HA GLN 4 18 -14.696 11.844 14.315 0.00 0.00 4AKE -ATOM 249 CB GLN 4 18 -14.695 10.044 15.527 0.00 0.00 4AKE -ATOM 250 HB1 GLN 4 18 -15.789 9.992 15.733 0.00 0.00 4AKE -ATOM 251 HB2 GLN 4 18 -14.150 9.717 16.442 0.00 0.00 4AKE -ATOM 252 CG GLN 4 18 -14.363 9.086 14.353 0.00 0.00 4AKE -ATOM 253 HG1 GLN 4 18 -13.387 9.353 13.893 0.00 0.00 4AKE -ATOM 254 HG2 GLN 4 18 -15.130 9.178 13.557 0.00 0.00 4AKE -ATOM 255 CD GLN 4 18 -14.255 7.610 14.760 0.00 0.00 4AKE -ATOM 256 OE1 GLN 4 18 -13.706 6.775 14.059 0.00 0.00 4AKE -ATOM 257 NE2 GLN 4 18 -14.820 7.244 15.934 0.00 0.00 4AKE -ATOM 258 HE21 GLN 4 18 -14.672 6.299 16.217 0.00 0.00 4AKE -ATOM 259 HE22 GLN 4 18 -15.197 7.934 16.536 0.00 0.00 4AKE -ATOM 260 C GLN 4 18 -14.879 12.401 16.334 0.00 0.00 4AKE -ATOM 261 O GLN 4 18 -15.813 13.157 16.083 0.00 0.00 4AKE -ATOM 262 N PHE 4 19 -14.299 12.364 17.551 0.00 0.00 4AKE -ATOM 263 HN PHE 4 19 -13.535 11.745 17.698 0.00 0.00 4AKE -ATOM 264 CA PHE 4 19 -14.641 13.239 18.661 0.00 0.00 4AKE -ATOM 265 HA PHE 4 19 -15.697 13.124 18.864 0.00 0.00 4AKE -ATOM 266 CB PHE 4 19 -13.860 12.765 19.939 0.00 0.00 4AKE -ATOM 267 HB1 PHE 4 19 -12.954 12.206 19.627 0.00 0.00 4AKE -ATOM 268 HB2 PHE 4 19 -14.506 12.081 20.528 0.00 0.00 4AKE -ATOM 269 CG PHE 4 19 -13.422 13.893 20.833 0.00 0.00 4AKE -ATOM 270 CD1 PHE 4 19 -14.370 14.656 21.534 0.00 0.00 4AKE -ATOM 271 HD1 PHE 4 19 -15.410 14.361 21.528 0.00 0.00 4AKE -ATOM 272 CE1 PHE 4 19 -13.990 15.853 22.151 0.00 0.00 4AKE -ATOM 273 HE1 PHE 4 19 -14.725 16.446 22.674 0.00 0.00 4AKE -ATOM 274 CZ PHE 4 19 -12.662 16.290 22.067 0.00 0.00 4AKE -ATOM 275 HZ PHE 4 19 -12.364 17.237 22.486 0.00 0.00 4AKE -ATOM 276 CD2 PHE 4 19 -12.084 14.318 20.799 0.00 0.00 4AKE -ATOM 277 HD2 PHE 4 19 -11.363 13.767 20.215 0.00 0.00 4AKE -ATOM 278 CE2 PHE 4 19 -11.707 15.521 21.402 0.00 0.00 4AKE -ATOM 279 HE2 PHE 4 19 -10.694 15.884 21.323 0.00 0.00 4AKE -ATOM 280 C PHE 4 19 -14.448 14.726 18.302 0.00 0.00 4AKE -ATOM 281 O PHE 4 19 -15.318 15.562 18.530 0.00 0.00 4AKE -ATOM 282 N ILE 4 20 -13.284 15.091 17.724 0.00 0.00 4AKE -ATOM 283 HN ILE 4 20 -12.587 14.401 17.539 0.00 0.00 4AKE -ATOM 284 CA ILE 4 20 -12.977 16.470 17.360 0.00 0.00 4AKE -ATOM 285 HA ILE 4 20 -13.096 17.067 18.251 0.00 0.00 4AKE -ATOM 286 CB ILE 4 20 -11.535 16.604 16.862 0.00 0.00 4AKE -ATOM 287 HB ILE 4 20 -11.395 15.879 16.027 0.00 0.00 4AKE -ATOM 288 CG2 ILE 4 20 -11.252 18.032 16.345 0.00 0.00 4AKE -ATOM 289 HG21 ILE 4 20 -11.417 18.778 17.153 0.00 0.00 4AKE -ATOM 290 HG22 ILE 4 20 -11.904 18.292 15.486 0.00 0.00 4AKE -ATOM 291 HG23 ILE 4 20 -10.198 18.106 16.008 0.00 0.00 4AKE -ATOM 292 CG1 ILE 4 20 -10.518 16.263 17.977 0.00 0.00 4AKE -ATOM 293 HG11 ILE 4 20 -10.968 15.542 18.689 0.00 0.00 4AKE -ATOM 294 HG12 ILE 4 20 -10.293 17.190 18.552 0.00 0.00 4AKE -ATOM 295 CD ILE 4 20 -9.218 15.655 17.438 0.00 0.00 4AKE -ATOM 296 HD1 ILE 4 20 -8.747 16.315 16.681 0.00 0.00 4AKE -ATOM 297 HD2 ILE 4 20 -9.431 14.673 16.963 0.00 0.00 4AKE -ATOM 298 HD3 ILE 4 20 -8.494 15.486 18.264 0.00 0.00 4AKE -ATOM 299 C ILE 4 20 -13.968 17.003 16.321 0.00 0.00 4AKE -ATOM 300 O ILE 4 20 -14.466 18.124 16.394 0.00 0.00 4AKE -ATOM 301 N MET 4 21 -14.315 16.171 15.338 0.00 0.00 4AKE -ATOM 302 HN MET 4 21 -13.880 15.269 15.281 0.00 0.00 4AKE -ATOM 303 CA MET 4 21 -15.333 16.443 14.348 0.00 0.00 4AKE -ATOM 304 HA MET 4 21 -15.061 17.347 13.819 0.00 0.00 4AKE -ATOM 305 CB MET 4 21 -15.306 15.252 13.373 0.00 0.00 4AKE -ATOM 306 HB1 MET 4 21 -15.390 14.327 13.979 0.00 0.00 4AKE -ATOM 307 HB2 MET 4 21 -14.299 15.231 12.897 0.00 0.00 4AKE -ATOM 308 CG MET 4 21 -16.379 15.255 12.274 0.00 0.00 4AKE -ATOM 309 HG1 MET 4 21 -16.302 16.222 11.725 0.00 0.00 4AKE -ATOM 310 HG2 MET 4 21 -17.387 15.230 12.745 0.00 0.00 4AKE -ATOM 311 SD MET 4 21 -16.218 13.866 11.108 0.00 0.00 4AKE -ATOM 312 CE MET 4 21 -16.435 12.486 12.277 0.00 0.00 4AKE -ATOM 313 HE1 MET 4 21 -17.294 11.847 11.988 0.00 0.00 4AKE -ATOM 314 HE2 MET 4 21 -16.625 12.831 13.317 0.00 0.00 4AKE -ATOM 315 HE3 MET 4 21 -15.525 11.845 12.290 0.00 0.00 4AKE -ATOM 316 C MET 4 21 -16.735 16.694 14.922 0.00 0.00 4AKE -ATOM 317 O MET 4 21 -17.307 17.759 14.698 0.00 0.00 4AKE -ATOM 318 N GLU 4 22 -17.325 15.753 15.703 0.00 0.00 4AKE -ATOM 319 HN GLU 4 22 -16.862 14.889 15.913 0.00 0.00 4AKE -ATOM 320 CA GLU 4 22 -18.661 15.922 16.282 0.00 0.00 4AKE -ATOM 321 HA GLU 4 22 -19.338 16.132 15.465 0.00 0.00 4AKE -ATOM 322 CB GLU 4 22 -19.177 14.638 17.014 0.00 0.00 4AKE -ATOM 323 HB1 GLU 4 22 -19.162 13.788 16.297 0.00 0.00 4AKE -ATOM 324 HB2 GLU 4 22 -20.238 14.801 17.309 0.00 0.00 4AKE -ATOM 325 CG GLU 4 22 -18.373 14.227 18.282 0.00 0.00 4AKE -ATOM 326 HG1 GLU 4 22 -18.282 15.085 18.975 0.00 0.00 4AKE -ATOM 327 HG2 GLU 4 22 -17.362 13.919 17.963 0.00 0.00 4AKE -ATOM 328 CD GLU 4 22 -18.947 13.078 19.114 0.00 0.00 4AKE -ATOM 329 OE1 GLU 4 22 -19.038 11.943 18.583 0.00 0.00 4AKE -ATOM 330 OE2 GLU 4 22 -19.218 13.316 20.325 0.00 0.00 4AKE -ATOM 331 C GLU 4 22 -18.777 17.116 17.229 0.00 0.00 4AKE -ATOM 332 O GLU 4 22 -19.790 17.811 17.270 0.00 0.00 4AKE -ATOM 333 N LYS 4 23 -17.717 17.389 18.014 0.00 0.00 4AKE -ATOM 334 HN LYS 4 23 -16.915 16.793 17.961 0.00 0.00 4AKE -ATOM 335 CA LYS 4 23 -17.760 18.355 19.088 0.00 0.00 4AKE -ATOM 336 HA LYS 4 23 -18.772 18.392 19.470 0.00 0.00 4AKE -ATOM 337 CB LYS 4 23 -16.829 17.864 20.225 0.00 0.00 4AKE -ATOM 338 HB1 LYS 4 23 -15.767 18.041 19.953 0.00 0.00 4AKE -ATOM 339 HB2 LYS 4 23 -16.954 16.757 20.293 0.00 0.00 4AKE -ATOM 340 CG LYS 4 23 -17.159 18.457 21.606 0.00 0.00 4AKE -ATOM 341 HG1 LYS 4 23 -17.411 17.621 22.298 0.00 0.00 4AKE -ATOM 342 HG2 LYS 4 23 -18.065 19.099 21.515 0.00 0.00 4AKE -ATOM 343 CD LYS 4 23 -16.001 19.280 22.194 0.00 0.00 4AKE -ATOM 344 HD1 LYS 4 23 -15.698 20.042 21.441 0.00 0.00 4AKE -ATOM 345 HD2 LYS 4 23 -15.137 18.596 22.355 0.00 0.00 4AKE -ATOM 346 CE LYS 4 23 -16.355 19.994 23.505 0.00 0.00 4AKE -ATOM 347 HE1 LYS 4 23 -16.785 19.255 24.219 0.00 0.00 4AKE -ATOM 348 HE2 LYS 4 23 -17.101 20.796 23.332 0.00 0.00 4AKE -ATOM 349 NZ LYS 4 23 -15.154 20.575 24.132 0.00 0.00 4AKE -ATOM 350 HZ1 LYS 4 23 -14.320 20.505 23.511 0.00 0.00 4AKE -ATOM 351 HZ2 LYS 4 23 -14.945 20.013 24.992 0.00 0.00 4AKE -ATOM 352 HZ3 LYS 4 23 -15.218 21.586 24.381 0.00 0.00 4AKE -ATOM 353 C LYS 4 23 -17.405 19.771 18.649 0.00 0.00 4AKE -ATOM 354 O LYS 4 23 -17.920 20.748 19.192 0.00 0.00 4AKE -ATOM 355 N TYR 4 24 -16.505 19.927 17.655 0.00 0.00 4AKE -ATOM 356 HN TYR 4 24 -16.084 19.122 17.234 0.00 0.00 4AKE -ATOM 357 CA TYR 4 24 -16.048 21.235 17.200 0.00 0.00 4AKE -ATOM 358 HA TYR 4 24 -16.425 22.003 17.863 0.00 0.00 4AKE -ATOM 359 CB TYR 4 24 -14.496 21.333 17.194 0.00 0.00 4AKE -ATOM 360 HB1 TYR 4 24 -14.167 22.325 16.823 0.00 0.00 4AKE -ATOM 361 HB2 TYR 4 24 -14.067 20.546 16.536 0.00 0.00 4AKE -ATOM 362 CG TYR 4 24 -13.950 21.151 18.583 0.00 0.00 4AKE -ATOM 363 CD1 TYR 4 24 -13.906 22.214 19.515 0.00 0.00 4AKE -ATOM 364 HD1 TYR 4 24 -14.262 23.189 19.224 0.00 0.00 4AKE -ATOM 365 CE1 TYR 4 24 -13.422 21.995 20.808 0.00 0.00 4AKE -ATOM 366 HE1 TYR 4 24 -13.411 22.818 21.521 0.00 0.00 4AKE -ATOM 367 CZ TYR 4 24 -12.985 20.727 21.212 0.00 0.00 4AKE -ATOM 368 OH TYR 4 24 -12.572 20.383 22.485 0.00 0.00 4AKE -ATOM 369 HH TYR 4 24 -12.523 21.238 23.064 0.00 0.00 4AKE -ATOM 370 CD2 TYR 4 24 -13.489 19.898 18.994 0.00 0.00 4AKE -ATOM 371 HD2 TYR 4 24 -13.530 19.079 18.300 0.00 0.00 4AKE -ATOM 372 CE2 TYR 4 24 -13.017 19.668 20.278 0.00 0.00 4AKE -ATOM 373 HE2 TYR 4 24 -12.698 18.689 20.583 0.00 0.00 4AKE -ATOM 374 C TYR 4 24 -16.576 21.610 15.817 0.00 0.00 4AKE -ATOM 375 O TYR 4 24 -16.387 22.739 15.365 0.00 0.00 4AKE -ATOM 376 N GLY 4 25 -17.243 20.688 15.087 0.00 0.00 4AKE -ATOM 377 HN GLY 4 25 -17.343 19.746 15.420 0.00 0.00 4AKE -ATOM 378 CA GLY 4 25 -17.969 21.003 13.852 0.00 0.00 4AKE -ATOM 379 HA1 GLY 4 25 -18.366 22.006 13.921 0.00 0.00 4AKE -ATOM 380 HA2 GLY 4 25 -18.748 20.262 13.748 0.00 0.00 4AKE -ATOM 381 C GLY 4 25 -17.159 20.942 12.583 0.00 0.00 4AKE -ATOM 382 O GLY 4 25 -17.698 20.980 11.479 0.00 0.00 4AKE -ATOM 383 N ILE 4 26 -15.828 20.878 12.698 0.00 0.00 4AKE -ATOM 384 HN ILE 4 26 -15.440 20.857 13.611 0.00 0.00 4AKE -ATOM 385 CA ILE 4 26 -14.909 20.877 11.572 0.00 0.00 4AKE -ATOM 386 HA ILE 4 26 -15.260 21.637 10.892 0.00 0.00 4AKE -ATOM 387 CB ILE 4 26 -13.494 21.260 12.008 0.00 0.00 4AKE -ATOM 388 HB ILE 4 26 -12.806 21.137 11.139 0.00 0.00 4AKE -ATOM 389 CG2 ILE 4 26 -13.493 22.756 12.393 0.00 0.00 4AKE -ATOM 390 HG21 ILE 4 26 -14.176 22.942 13.250 0.00 0.00 4AKE -ATOM 391 HG22 ILE 4 26 -13.821 23.375 11.532 0.00 0.00 4AKE -ATOM 392 HG23 ILE 4 26 -12.472 23.072 12.684 0.00 0.00 4AKE -ATOM 393 CG1 ILE 4 26 -12.967 20.366 13.160 0.00 0.00 4AKE -ATOM 394 HG11 ILE 4 26 -13.099 19.296 12.881 0.00 0.00 4AKE -ATOM 395 HG12 ILE 4 26 -13.571 20.537 14.078 0.00 0.00 4AKE -ATOM 396 CD ILE 4 26 -11.486 20.597 13.475 0.00 0.00 4AKE -ATOM 397 HD1 ILE 4 26 -11.320 21.599 13.923 0.00 0.00 4AKE -ATOM 398 HD2 ILE 4 26 -10.876 20.517 12.551 0.00 0.00 4AKE -ATOM 399 HD3 ILE 4 26 -11.123 19.832 14.190 0.00 0.00 4AKE -ATOM 400 C ILE 4 26 -14.869 19.536 10.820 0.00 0.00 4AKE -ATOM 401 O ILE 4 26 -14.909 18.476 11.450 0.00 0.00 4AKE -ATOM 402 N PRO 4 27 -14.785 19.475 9.491 0.00 0.00 4AKE -ATOM 403 CD PRO 4 27 -14.989 20.599 8.575 0.00 0.00 4AKE -ATOM 404 HD1 PRO 4 27 -14.359 21.472 8.845 0.00 0.00 4AKE -ATOM 405 HD2 PRO 4 27 -16.065 20.889 8.590 0.00 0.00 4AKE -ATOM 406 CA PRO 4 27 -14.747 18.196 8.790 0.00 0.00 4AKE -ATOM 407 HA PRO 4 27 -15.499 17.539 9.205 0.00 0.00 4AKE -ATOM 408 CB PRO 4 27 -15.055 18.576 7.328 0.00 0.00 4AKE -ATOM 409 HB1 PRO 4 27 -16.156 18.534 7.169 0.00 0.00 4AKE -ATOM 410 HB2 PRO 4 27 -14.556 17.924 6.584 0.00 0.00 4AKE -ATOM 411 CG PRO 4 27 -14.609 20.035 7.211 0.00 0.00 4AKE -ATOM 412 HG1 PRO 4 27 -13.506 20.088 7.078 0.00 0.00 4AKE -ATOM 413 HG2 PRO 4 27 -15.103 20.568 6.373 0.00 0.00 4AKE -ATOM 414 C PRO 4 27 -13.403 17.486 8.901 0.00 0.00 4AKE -ATOM 415 O PRO 4 27 -12.343 18.115 8.856 0.00 0.00 4AKE -ATOM 416 N GLN 4 28 -13.428 16.144 9.010 0.00 0.00 4AKE -ATOM 417 HN GLN 4 28 -14.294 15.669 9.125 0.00 0.00 4AKE -ATOM 418 CA GLN 4 28 -12.252 15.300 8.954 0.00 0.00 4AKE -ATOM 419 HA GLN 4 28 -11.438 15.798 9.457 0.00 0.00 4AKE -ATOM 420 CB GLN 4 28 -12.525 13.953 9.668 0.00 0.00 4AKE -ATOM 421 HB1 GLN 4 28 -13.347 13.440 9.119 0.00 0.00 4AKE -ATOM 422 HB2 GLN 4 28 -12.907 14.167 10.693 0.00 0.00 4AKE -ATOM 423 CG GLN 4 28 -11.308 12.994 9.798 0.00 0.00 4AKE -ATOM 424 HG1 GLN 4 28 -10.601 13.365 10.566 0.00 0.00 4AKE -ATOM 425 HG2 GLN 4 28 -10.775 12.902 8.832 0.00 0.00 4AKE -ATOM 426 CD GLN 4 28 -11.800 11.590 10.201 0.00 0.00 4AKE -ATOM 427 OE1 GLN 4 28 -12.962 11.363 10.417 0.00 0.00 4AKE -ATOM 428 NE2 GLN 4 28 -10.839 10.618 10.271 0.00 0.00 4AKE -ATOM 429 HE21 GLN 4 28 -11.186 9.683 10.363 0.00 0.00 4AKE -ATOM 430 HE22 GLN 4 28 -9.874 10.815 10.272 0.00 0.00 4AKE -ATOM 431 C GLN 4 28 -11.813 15.047 7.514 0.00 0.00 4AKE -ATOM 432 O GLN 4 28 -12.562 14.577 6.658 0.00 0.00 4AKE -ATOM 433 N ILE 4 29 -10.551 15.379 7.209 0.00 0.00 4AKE -ATOM 434 HN ILE 4 29 -9.970 15.823 7.903 0.00 0.00 4AKE -ATOM 435 CA ILE 4 29 -9.920 15.175 5.925 0.00 0.00 4AKE -ATOM 436 HA ILE 4 29 -10.639 14.798 5.212 0.00 0.00 4AKE -ATOM 437 CB ILE 4 29 -9.363 16.494 5.388 0.00 0.00 4AKE -ATOM 438 HB ILE 4 29 -8.654 16.912 6.142 0.00 0.00 4AKE -ATOM 439 CG2 ILE 4 29 -8.610 16.289 4.056 0.00 0.00 4AKE -ATOM 440 HG21 ILE 4 29 -9.292 15.885 3.285 0.00 0.00 4AKE -ATOM 441 HG22 ILE 4 29 -7.750 15.599 4.179 0.00 0.00 4AKE -ATOM 442 HG23 ILE 4 29 -8.202 17.253 3.684 0.00 0.00 4AKE -ATOM 443 CG1 ILE 4 29 -10.518 17.511 5.218 0.00 0.00 4AKE -ATOM 444 HG11 ILE 4 29 -11.037 17.652 6.194 0.00 0.00 4AKE -ATOM 445 HG12 ILE 4 29 -11.271 17.105 4.508 0.00 0.00 4AKE -ATOM 446 CD ILE 4 29 -10.048 18.884 4.733 0.00 0.00 4AKE -ATOM 447 HD1 ILE 4 29 -9.744 18.862 3.666 0.00 0.00 4AKE -ATOM 448 HD2 ILE 4 29 -9.191 19.242 5.342 0.00 0.00 4AKE -ATOM 449 HD3 ILE 4 29 -10.871 19.620 4.839 0.00 0.00 4AKE -ATOM 450 C ILE 4 29 -8.866 14.093 6.122 0.00 0.00 4AKE -ATOM 451 O ILE 4 29 -7.693 14.349 6.392 0.00 0.00 4AKE -ATOM 452 N SER 4 30 -9.299 12.821 6.018 0.00 0.00 4AKE -ATOM 453 HN SER 4 30 -10.263 12.643 5.844 0.00 0.00 4AKE -ATOM 454 CA SER 4 30 -8.450 11.644 6.182 0.00 0.00 4AKE -ATOM 455 HA SER 4 30 -7.572 11.911 6.747 0.00 0.00 4AKE -ATOM 456 CB SER 4 30 -9.171 10.501 6.962 0.00 0.00 4AKE -ATOM 457 HB1 SER 4 30 -10.210 10.395 6.578 0.00 0.00 4AKE -ATOM 458 HB2 SER 4 30 -9.244 10.808 8.030 0.00 0.00 4AKE -ATOM 459 OG SER 4 30 -8.503 9.231 6.888 0.00 0.00 4AKE -ATOM 460 HG1 SER 4 30 -9.153 8.571 7.256 0.00 0.00 4AKE -ATOM 461 C SER 4 30 -7.982 11.130 4.834 0.00 0.00 4AKE -ATOM 462 O SER 4 30 -8.767 10.674 4.000 0.00 0.00 4AKE -ATOM 463 N THR 4 31 -6.659 11.165 4.571 0.00 0.00 4AKE -ATOM 464 HN THR 4 31 -6.026 11.531 5.257 0.00 0.00 4AKE -ATOM 465 CA THR 4 31 -6.086 10.679 3.312 0.00 0.00 4AKE -ATOM 466 HA THR 4 31 -6.658 11.093 2.498 0.00 0.00 4AKE -ATOM 467 CB THR 4 31 -4.631 11.052 3.074 0.00 0.00 4AKE -ATOM 468 HB THR 4 31 -4.212 10.498 2.197 0.00 0.00 4AKE -ATOM 469 OG1 THR 4 31 -3.825 10.808 4.221 0.00 0.00 4AKE -ATOM 470 HG1 THR 4 31 -3.044 11.367 4.120 0.00 0.00 4AKE -ATOM 471 CG2 THR 4 31 -4.586 12.546 2.752 0.00 0.00 4AKE -ATOM 472 HG21 THR 4 31 -4.990 13.152 3.591 0.00 0.00 4AKE -ATOM 473 HG22 THR 4 31 -5.191 12.762 1.844 0.00 0.00 4AKE -ATOM 474 HG23 THR 4 31 -3.547 12.871 2.542 0.00 0.00 4AKE -ATOM 475 C THR 4 31 -6.191 9.193 3.144 0.00 0.00 4AKE -ATOM 476 O THR 4 31 -6.322 8.690 2.033 0.00 0.00 4AKE -ATOM 477 N GLY 4 32 -6.177 8.428 4.248 0.00 0.00 4AKE -ATOM 478 HN GLY 4 32 -6.184 8.897 5.133 0.00 0.00 4AKE -ATOM 479 CA GLY 4 32 -6.312 6.983 4.176 0.00 0.00 4AKE -ATOM 480 HA1 GLY 4 32 -6.153 6.595 5.167 0.00 0.00 4AKE -ATOM 481 HA2 GLY 4 32 -5.621 6.603 3.437 0.00 0.00 4AKE -ATOM 482 C GLY 4 32 -7.685 6.558 3.745 0.00 0.00 4AKE -ATOM 483 O GLY 4 32 -7.845 5.612 2.977 0.00 0.00 4AKE -ATOM 484 N ASP 4 33 -8.710 7.248 4.254 0.00 0.00 4AKE -ATOM 485 HN ASP 4 33 -8.573 7.994 4.912 0.00 0.00 4AKE -ATOM 486 CA ASP 4 33 -10.094 6.960 3.959 0.00 0.00 4AKE -ATOM 487 HA ASP 4 33 -10.218 5.889 3.892 0.00 0.00 4AKE -ATOM 488 CB ASP 4 33 -10.973 7.464 5.119 0.00 0.00 4AKE -ATOM 489 HB1 ASP 4 33 -12.051 7.294 4.938 0.00 0.00 4AKE -ATOM 490 HB2 ASP 4 33 -10.802 8.544 5.309 0.00 0.00 4AKE -ATOM 491 CG ASP 4 33 -10.534 6.653 6.324 0.00 0.00 4AKE -ATOM 492 OD1 ASP 4 33 -10.402 5.397 6.186 0.00 0.00 4AKE -ATOM 493 OD2 ASP 4 33 -10.159 7.270 7.345 0.00 0.00 4AKE -ATOM 494 C ASP 4 33 -10.485 7.452 2.579 0.00 0.00 4AKE -ATOM 495 O ASP 4 33 -11.147 6.727 1.840 0.00 0.00 4AKE -ATOM 496 N MET 4 34 -9.992 8.631 2.141 0.00 0.00 4AKE -ATOM 497 HN MET 4 34 -9.513 9.240 2.778 0.00 0.00 4AKE -ATOM 498 CA MET 4 34 -10.082 9.055 0.748 0.00 0.00 4AKE -ATOM 499 HA MET 4 34 -11.131 9.102 0.492 0.00 0.00 4AKE -ATOM 500 CB MET 4 34 -9.469 10.460 0.535 0.00 0.00 4AKE -ATOM 501 HB1 MET 4 34 -9.399 10.667 -0.558 0.00 0.00 4AKE -ATOM 502 HB2 MET 4 34 -8.440 10.486 0.953 0.00 0.00 4AKE -ATOM 503 CG MET 4 34 -10.326 11.578 1.159 0.00 0.00 4AKE -ATOM 504 HG1 MET 4 34 -10.339 11.459 2.265 0.00 0.00 4AKE -ATOM 505 HG2 MET 4 34 -11.373 11.436 0.810 0.00 0.00 4AKE -ATOM 506 SD MET 4 34 -9.779 13.252 0.709 0.00 0.00 4AKE -ATOM 507 CE MET 4 34 -8.692 13.446 2.142 0.00 0.00 4AKE -ATOM 508 HE1 MET 4 34 -8.006 12.584 2.242 0.00 0.00 4AKE -ATOM 509 HE2 MET 4 34 -9.284 13.510 3.080 0.00 0.00 4AKE -ATOM 510 HE3 MET 4 34 -8.073 14.363 2.053 0.00 0.00 4AKE -ATOM 511 C MET 4 34 -9.464 8.066 -0.243 0.00 0.00 4AKE -ATOM 512 O MET 4 34 -10.123 7.645 -1.193 0.00 0.00 4AKE -ATOM 513 N LEU 4 35 -8.210 7.616 -0.018 0.00 0.00 4AKE -ATOM 514 HN LEU 4 35 -7.667 7.994 0.736 0.00 0.00 4AKE -ATOM 515 CA LEU 4 35 -7.565 6.585 -0.822 0.00 0.00 4AKE -ATOM 516 HA LEU 4 35 -7.530 6.933 -1.845 0.00 0.00 4AKE -ATOM 517 CB LEU 4 35 -6.122 6.323 -0.314 0.00 0.00 4AKE -ATOM 518 HB1 LEU 4 35 -5.720 5.400 -0.787 0.00 0.00 4AKE -ATOM 519 HB2 LEU 4 35 -6.162 6.154 0.784 0.00 0.00 4AKE -ATOM 520 CG LEU 4 35 -5.109 7.455 -0.599 0.00 0.00 4AKE -ATOM 521 HG LEU 4 35 -5.544 8.427 -0.269 0.00 0.00 4AKE -ATOM 522 CD1 LEU 4 35 -3.809 7.215 0.187 0.00 0.00 4AKE -ATOM 523 HD11 LEU 4 35 -3.385 6.221 -0.072 0.00 0.00 4AKE -ATOM 524 HD12 LEU 4 35 -4.009 7.246 1.278 0.00 0.00 4AKE -ATOM 525 HD13 LEU 4 35 -3.058 7.994 -0.062 0.00 0.00 4AKE -ATOM 526 CD2 LEU 4 35 -4.784 7.566 -2.091 0.00 0.00 4AKE -ATOM 527 HD21 LEU 4 35 -5.692 7.759 -2.697 0.00 0.00 4AKE -ATOM 528 HD22 LEU 4 35 -4.338 6.615 -2.426 0.00 0.00 4AKE -ATOM 529 HD23 LEU 4 35 -4.051 8.378 -2.280 0.00 0.00 4AKE -ATOM 530 C LEU 4 35 -8.347 5.264 -0.852 0.00 0.00 4AKE -ATOM 531 O LEU 4 35 -8.646 4.710 -1.906 0.00 0.00 4AKE -ATOM 532 N ARG 4 36 -8.757 4.728 0.315 0.00 0.00 4AKE -ATOM 533 HN ARG 4 36 -8.503 5.181 1.173 0.00 0.00 4AKE -ATOM 534 CA ARG 4 36 -9.562 3.516 0.392 0.00 0.00 4AKE -ATOM 535 HA ARG 4 36 -9.068 2.749 -0.191 0.00 0.00 4AKE -ATOM 536 CB ARG 4 36 -9.711 3.065 1.858 0.00 0.00 4AKE -ATOM 537 HB1 ARG 4 36 -10.587 2.388 1.971 0.00 0.00 4AKE -ATOM 538 HB2 ARG 4 36 -9.907 3.973 2.476 0.00 0.00 4AKE -ATOM 539 CG ARG 4 36 -8.484 2.321 2.395 0.00 0.00 4AKE -ATOM 540 HG1 ARG 4 36 -7.608 3.009 2.391 0.00 0.00 4AKE -ATOM 541 HG2 ARG 4 36 -8.235 1.489 1.697 0.00 0.00 4AKE -ATOM 542 CD ARG 4 36 -8.731 1.759 3.797 0.00 0.00 4AKE -ATOM 543 HD1 ARG 4 36 -7.913 1.066 4.109 0.00 0.00 4AKE -ATOM 544 HD2 ARG 4 36 -9.691 1.197 3.812 0.00 0.00 4AKE -ATOM 545 NE ARG 4 36 -8.853 2.900 4.759 0.00 0.00 4AKE -ATOM 546 HE ARG 4 36 -9.708 3.407 4.928 0.00 0.00 4AKE -ATOM 547 CZ ARG 4 36 -7.800 3.483 5.335 0.00 0.00 4AKE -ATOM 548 NH1 ARG 4 36 -6.563 3.135 5.004 0.00 0.00 4AKE -ATOM 549 HH11 ARG 4 36 -6.447 2.446 4.297 0.00 0.00 4AKE -ATOM 550 HH12 ARG 4 36 -5.803 3.411 5.562 0.00 0.00 4AKE -ATOM 551 NH2 ARG 4 36 -8.005 4.398 6.273 0.00 0.00 4AKE -ATOM 552 HH21 ARG 4 36 -7.345 5.107 6.430 0.00 0.00 4AKE -ATOM 553 HH22 ARG 4 36 -8.975 4.773 6.342 0.00 0.00 4AKE -ATOM 554 C ARG 4 36 -10.984 3.618 -0.145 0.00 0.00 4AKE -ATOM 555 O ARG 4 36 -11.616 2.606 -0.469 0.00 0.00 4AKE -ATOM 556 N ALA 4 37 -11.558 4.826 -0.202 0.00 0.00 4AKE -ATOM 557 HN ALA 4 37 -11.112 5.630 0.206 0.00 0.00 4AKE -ATOM 558 CA ALA 4 37 -12.791 5.086 -0.899 0.00 0.00 4AKE -ATOM 559 HA ALA 4 37 -13.491 4.299 -0.678 0.00 0.00 4AKE -ATOM 560 CB ALA 4 37 -13.399 6.424 -0.449 0.00 0.00 4AKE -ATOM 561 HB1 ALA 4 37 -12.701 7.264 -0.652 0.00 0.00 4AKE -ATOM 562 HB2 ALA 4 37 -13.588 6.403 0.647 0.00 0.00 4AKE -ATOM 563 HB3 ALA 4 37 -14.359 6.624 -0.971 0.00 0.00 4AKE -ATOM 564 C ALA 4 37 -12.558 5.031 -2.394 0.00 0.00 4AKE -ATOM 565 O ALA 4 37 -13.131 4.166 -3.050 0.00 0.00 4AKE -ATOM 566 N ALA 4 38 -11.645 5.875 -2.915 0.00 0.00 4AKE -ATOM 567 HN ALA 4 38 -11.159 6.518 -2.313 0.00 0.00 4AKE -ATOM 568 CA ALA 4 38 -11.257 5.964 -4.309 0.00 0.00 4AKE -ATOM 569 HA ALA 4 38 -12.119 6.313 -4.858 0.00 0.00 4AKE -ATOM 570 CB ALA 4 38 -10.113 6.988 -4.437 0.00 0.00 4AKE -ATOM 571 HB1 ALA 4 38 -9.237 6.681 -3.825 0.00 0.00 4AKE -ATOM 572 HB2 ALA 4 38 -10.447 7.986 -4.080 0.00 0.00 4AKE -ATOM 573 HB3 ALA 4 38 -9.788 7.094 -5.494 0.00 0.00 4AKE -ATOM 574 C ALA 4 38 -10.850 4.644 -4.955 0.00 0.00 4AKE -ATOM 575 O ALA 4 38 -11.277 4.315 -6.054 0.00 0.00 4AKE -ATOM 576 N VAL 4 39 -10.050 3.813 -4.268 0.00 0.00 4AKE -ATOM 577 HN VAL 4 39 -9.626 4.139 -3.419 0.00 0.00 4AKE -ATOM 578 CA VAL 4 39 -9.698 2.468 -4.712 0.00 0.00 4AKE -ATOM 579 HA VAL 4 39 -9.261 2.534 -5.696 0.00 0.00 4AKE -ATOM 580 CB VAL 4 39 -8.667 1.886 -3.750 0.00 0.00 4AKE -ATOM 581 HB VAL 4 39 -9.000 2.078 -2.704 0.00 0.00 4AKE -ATOM 582 CG1 VAL 4 39 -8.456 0.370 -3.936 0.00 0.00 4AKE -ATOM 583 HG11 VAL 4 39 -8.214 0.150 -4.998 0.00 0.00 4AKE -ATOM 584 HG12 VAL 4 39 -9.355 -0.212 -3.649 0.00 0.00 4AKE -ATOM 585 HG13 VAL 4 39 -7.604 0.027 -3.310 0.00 0.00 4AKE -ATOM 586 CG2 VAL 4 39 -7.339 2.624 -3.996 0.00 0.00 4AKE -ATOM 587 HG21 VAL 4 39 -7.451 3.724 -3.904 0.00 0.00 4AKE -ATOM 588 HG22 VAL 4 39 -6.957 2.403 -5.015 0.00 0.00 4AKE -ATOM 589 HG23 VAL 4 39 -6.570 2.294 -3.271 0.00 0.00 4AKE -ATOM 590 C VAL 4 39 -10.896 1.535 -4.863 0.00 0.00 4AKE -ATOM 591 O VAL 4 39 -10.975 0.724 -5.781 0.00 0.00 4AKE -ATOM 592 N LYS 4 40 -11.878 1.636 -3.954 0.00 0.00 4AKE -ATOM 593 HN LYS 4 40 -11.843 2.390 -3.303 0.00 0.00 4AKE -ATOM 594 CA LYS 4 40 -13.043 0.775 -3.917 0.00 0.00 4AKE -ATOM 595 HA LYS 4 40 -12.750 -0.230 -4.195 0.00 0.00 4AKE -ATOM 596 CB LYS 4 40 -13.587 0.793 -2.469 0.00 0.00 4AKE -ATOM 597 HB1 LYS 4 40 -13.872 1.843 -2.246 0.00 0.00 4AKE -ATOM 598 HB2 LYS 4 40 -12.745 0.516 -1.796 0.00 0.00 4AKE -ATOM 599 CG LYS 4 40 -14.767 -0.153 -2.207 0.00 0.00 4AKE -ATOM 600 HG1 LYS 4 40 -14.437 -1.202 -2.393 0.00 0.00 4AKE -ATOM 601 HG2 LYS 4 40 -15.582 0.048 -2.943 0.00 0.00 4AKE -ATOM 602 CD LYS 4 40 -15.351 -0.032 -0.786 0.00 0.00 4AKE -ATOM 603 HD1 LYS 4 40 -14.584 -0.315 -0.037 0.00 0.00 4AKE -ATOM 604 HD2 LYS 4 40 -16.164 -0.797 -0.722 0.00 0.00 4AKE -ATOM 605 CE LYS 4 40 -15.991 1.338 -0.488 0.00 0.00 4AKE -ATOM 606 HE1 LYS 4 40 -16.930 1.202 0.091 0.00 0.00 4AKE -ATOM 607 HE2 LYS 4 40 -16.231 1.860 -1.441 0.00 0.00 4AKE -ATOM 608 NZ LYS 4 40 -15.091 2.212 0.308 0.00 0.00 4AKE -ATOM 609 HZ1 LYS 4 40 -14.163 2.292 -0.162 0.00 0.00 4AKE -ATOM 610 HZ2 LYS 4 40 -14.978 1.824 1.264 0.00 0.00 4AKE -ATOM 611 HZ3 LYS 4 40 -15.515 3.160 0.396 0.00 0.00 4AKE -ATOM 612 C LYS 4 40 -14.134 1.190 -4.897 0.00 0.00 4AKE -ATOM 613 O LYS 4 40 -14.778 0.343 -5.504 0.00 0.00 4AKE -ATOM 614 N SER 4 41 -14.376 2.504 -5.075 0.00 0.00 4AKE -ATOM 615 HN SER 4 41 -13.900 3.215 -4.548 0.00 0.00 4AKE -ATOM 616 CA SER 4 41 -15.274 3.016 -6.107 0.00 0.00 4AKE -ATOM 617 HA SER 4 41 -16.149 2.384 -6.169 0.00 0.00 4AKE -ATOM 618 CB SER 4 41 -15.732 4.476 -5.824 0.00 0.00 4AKE -ATOM 619 HB1 SER 4 41 -16.467 4.446 -4.989 0.00 0.00 4AKE -ATOM 620 HB2 SER 4 41 -16.250 4.913 -6.708 0.00 0.00 4AKE -ATOM 621 OG SER 4 41 -14.646 5.311 -5.411 0.00 0.00 4AKE -ATOM 622 HG1 SER 4 41 -14.387 5.875 -6.164 0.00 0.00 4AKE -ATOM 623 C SER 4 41 -14.646 2.997 -7.485 0.00 0.00 4AKE -ATOM 624 O SER 4 41 -15.336 3.094 -8.494 0.00 0.00 4AKE -ATOM 625 N GLY 4 42 -13.306 2.892 -7.557 0.00 0.00 4AKE -ATOM 626 HN GLY 4 42 -12.781 2.838 -6.710 0.00 0.00 4AKE -ATOM 627 CA GLY 4 42 -12.558 2.895 -8.807 0.00 0.00 4AKE -ATOM 628 HA1 GLY 4 42 -13.085 2.301 -9.540 0.00 0.00 4AKE -ATOM 629 HA2 GLY 4 42 -11.566 2.530 -8.586 0.00 0.00 4AKE -ATOM 630 C GLY 4 42 -12.404 4.281 -9.361 0.00 0.00 4AKE -ATOM 631 O GLY 4 42 -12.317 4.488 -10.569 0.00 0.00 4AKE -ATOM 632 N SER 4 43 -12.328 5.280 -8.466 0.00 0.00 4AKE -ATOM 633 HN SER 4 43 -12.300 5.040 -7.495 0.00 0.00 4AKE -ATOM 634 CA SER 4 43 -12.243 6.689 -8.806 0.00 0.00 4AKE -ATOM 635 HA SER 4 43 -13.067 6.922 -9.464 0.00 0.00 4AKE -ATOM 636 CB SER 4 43 -12.273 7.637 -7.580 0.00 0.00 4AKE -ATOM 637 HB1 SER 4 43 -12.202 8.698 -7.913 0.00 0.00 4AKE -ATOM 638 HB2 SER 4 43 -11.395 7.423 -6.930 0.00 0.00 4AKE -ATOM 639 OG SER 4 43 -13.475 7.468 -6.827 0.00 0.00 4AKE -ATOM 640 HG1 SER 4 43 -13.444 8.111 -6.107 0.00 0.00 4AKE -ATOM 641 C SER 4 43 -10.953 7.000 -9.515 0.00 0.00 4AKE -ATOM 642 O SER 4 43 -9.883 6.546 -9.115 0.00 0.00 4AKE -ATOM 643 N GLU 4 44 -11.016 7.800 -10.598 0.00 0.00 4AKE -ATOM 644 HN GLU 4 44 -11.894 8.111 -10.944 0.00 0.00 4AKE -ATOM 645 CA GLU 4 44 -9.861 8.108 -11.418 0.00 0.00 4AKE -ATOM 646 HA GLU 4 44 -9.538 7.169 -11.827 0.00 0.00 4AKE -ATOM 647 CB GLU 4 44 -10.236 9.048 -12.589 0.00 0.00 4AKE -ATOM 648 HB1 GLU 4 44 -10.615 10.019 -12.206 0.00 0.00 4AKE -ATOM 649 HB2 GLU 4 44 -11.066 8.565 -13.159 0.00 0.00 4AKE -ATOM 650 CG GLU 4 44 -9.069 9.281 -13.584 0.00 0.00 4AKE -ATOM 651 HG1 GLU 4 44 -8.269 9.893 -13.119 0.00 0.00 4AKE -ATOM 652 HG2 GLU 4 44 -9.434 9.807 -14.489 0.00 0.00 4AKE -ATOM 653 CD GLU 4 44 -8.481 7.941 -13.999 0.00 0.00 4AKE -ATOM 654 OE1 GLU 4 44 -9.273 7.045 -14.396 0.00 0.00 4AKE -ATOM 655 OE2 GLU 4 44 -7.272 7.694 -13.764 0.00 0.00 4AKE -ATOM 656 C GLU 4 44 -8.671 8.645 -10.643 0.00 0.00 4AKE -ATOM 657 O GLU 4 44 -7.580 8.079 -10.649 0.00 0.00 4AKE -ATOM 658 N LEU 4 45 -8.897 9.705 -9.861 0.00 0.00 4AKE -ATOM 659 HN LEU 4 45 -9.779 10.159 -9.868 0.00 0.00 4AKE -ATOM 660 CA LEU 4 45 -7.943 10.163 -8.885 0.00 0.00 4AKE -ATOM 661 HA LEU 4 45 -6.950 10.101 -9.309 0.00 0.00 4AKE -ATOM 662 CB LEU 4 45 -8.272 11.631 -8.541 0.00 0.00 4AKE -ATOM 663 HB1 LEU 4 45 -9.249 11.673 -8.010 0.00 0.00 4AKE -ATOM 664 HB2 LEU 4 45 -8.395 12.197 -9.492 0.00 0.00 4AKE -ATOM 665 CG LEU 4 45 -7.215 12.365 -7.698 0.00 0.00 4AKE -ATOM 666 HG LEU 4 45 -7.004 11.767 -6.780 0.00 0.00 4AKE -ATOM 667 CD1 LEU 4 45 -5.905 12.565 -8.472 0.00 0.00 4AKE -ATOM 668 HD11 LEU 4 45 -6.095 13.163 -9.390 0.00 0.00 4AKE -ATOM 669 HD12 LEU 4 45 -5.450 11.599 -8.766 0.00 0.00 4AKE -ATOM 670 HD13 LEU 4 45 -5.174 13.120 -7.847 0.00 0.00 4AKE -ATOM 671 CD2 LEU 4 45 -7.772 13.725 -7.256 0.00 0.00 4AKE -ATOM 672 HD21 LEU 4 45 -8.716 13.596 -6.686 0.00 0.00 4AKE -ATOM 673 HD22 LEU 4 45 -7.991 14.365 -8.138 0.00 0.00 4AKE -ATOM 674 HD23 LEU 4 45 -7.043 14.261 -6.613 0.00 0.00 4AKE -ATOM 675 C LEU 4 45 -7.987 9.287 -7.632 0.00 0.00 4AKE -ATOM 676 O LEU 4 45 -8.877 9.413 -6.791 0.00 0.00 4AKE -ATOM 677 N GLY 4 46 -7.030 8.345 -7.486 0.00 0.00 4AKE -ATOM 678 HN GLY 4 46 -6.379 8.161 -8.228 0.00 0.00 4AKE -ATOM 679 CA GLY 4 46 -6.870 7.577 -6.257 0.00 0.00 4AKE -ATOM 680 HA1 GLY 4 46 -7.672 7.786 -5.566 0.00 0.00 4AKE -ATOM 681 HA2 GLY 4 46 -5.909 7.851 -5.847 0.00 0.00 4AKE -ATOM 682 C GLY 4 46 -6.834 6.087 -6.436 0.00 0.00 4AKE -ATOM 683 O GLY 4 46 -6.233 5.400 -5.616 0.00 0.00 4AKE -ATOM 684 N LYS 4 47 -7.448 5.513 -7.496 0.00 0.00 4AKE -ATOM 685 HN LYS 4 47 -7.978 6.072 -8.136 0.00 0.00 4AKE -ATOM 686 CA LYS 4 47 -7.478 4.061 -7.694 0.00 0.00 4AKE -ATOM 687 HA LYS 4 47 -7.936 3.658 -6.805 0.00 0.00 4AKE -ATOM 688 CB LYS 4 47 -8.352 3.614 -8.905 0.00 0.00 4AKE -ATOM 689 HB1 LYS 4 47 -9.275 4.230 -8.924 0.00 0.00 4AKE -ATOM 690 HB2 LYS 4 47 -8.674 2.564 -8.713 0.00 0.00 4AKE -ATOM 691 CG LYS 4 47 -7.656 3.643 -10.284 0.00 0.00 4AKE -ATOM 692 HG1 LYS 4 47 -6.771 2.963 -10.236 0.00 0.00 4AKE -ATOM 693 HG2 LYS 4 47 -7.278 4.666 -10.493 0.00 0.00 4AKE -ATOM 694 CD LYS 4 47 -8.538 3.112 -11.430 0.00 0.00 4AKE -ATOM 695 HD1 LYS 4 47 -9.229 2.343 -11.013 0.00 0.00 4AKE -ATOM 696 HD2 LYS 4 47 -7.889 2.585 -12.167 0.00 0.00 4AKE -ATOM 697 CE LYS 4 47 -9.359 4.178 -12.169 0.00 0.00 4AKE -ATOM 698 HE1 LYS 4 47 -9.962 4.775 -11.452 0.00 0.00 4AKE -ATOM 699 HE2 LYS 4 47 -10.044 3.691 -12.899 0.00 0.00 4AKE -ATOM 700 NZ LYS 4 47 -8.460 5.082 -12.909 0.00 0.00 4AKE -ATOM 701 HZ1 LYS 4 47 -7.846 4.588 -13.573 0.00 0.00 4AKE -ATOM 702 HZ2 LYS 4 47 -7.874 5.666 -12.283 0.00 0.00 4AKE -ATOM 703 HZ3 LYS 4 47 -8.988 5.794 -13.500 0.00 0.00 4AKE -ATOM 704 C LYS 4 47 -6.111 3.387 -7.798 0.00 0.00 4AKE -ATOM 705 O LYS 4 47 -5.949 2.215 -7.466 0.00 0.00 4AKE -ATOM 706 N GLN 4 48 -5.089 4.144 -8.247 0.00 0.00 4AKE -ATOM 707 HN GLN 4 48 -5.272 5.108 -8.461 0.00 0.00 4AKE -ATOM 708 CA GLN 4 48 -3.711 3.735 -8.443 0.00 0.00 4AKE -ATOM 709 HA GLN 4 48 -3.696 2.858 -9.078 0.00 0.00 4AKE -ATOM 710 CB GLN 4 48 -2.886 4.895 -9.080 0.00 0.00 4AKE -ATOM 711 HB1 GLN 4 48 -1.872 4.487 -9.308 0.00 0.00 4AKE -ATOM 712 HB2 GLN 4 48 -2.746 5.707 -8.332 0.00 0.00 4AKE -ATOM 713 CG GLN 4 48 -3.432 5.526 -10.393 0.00 0.00 4AKE -ATOM 714 HG1 GLN 4 48 -3.807 4.730 -11.068 0.00 0.00 4AKE -ATOM 715 HG2 GLN 4 48 -2.586 6.043 -10.898 0.00 0.00 4AKE -ATOM 716 CD GLN 4 48 -4.533 6.574 -10.188 0.00 0.00 4AKE -ATOM 717 OE1 GLN 4 48 -5.036 6.807 -9.085 0.00 0.00 4AKE -ATOM 718 NE2 GLN 4 48 -4.956 7.219 -11.294 0.00 0.00 4AKE -ATOM 719 HE21 GLN 4 48 -5.777 7.795 -11.214 0.00 0.00 4AKE -ATOM 720 HE22 GLN 4 48 -4.490 7.125 -12.169 0.00 0.00 4AKE -ATOM 721 C GLN 4 48 -3.001 3.373 -7.143 0.00 0.00 4AKE -ATOM 722 O GLN 4 48 -1.942 2.757 -7.132 0.00 0.00 4AKE -ATOM 723 N ALA 4 49 -3.565 3.795 -6.002 0.00 0.00 4AKE -ATOM 724 HN ALA 4 49 -4.433 4.290 -6.033 0.00 0.00 4AKE -ATOM 725 CA ALA 4 49 -2.967 3.643 -4.700 0.00 0.00 4AKE -ATOM 726 HA ALA 4 49 -1.917 3.895 -4.758 0.00 0.00 4AKE -ATOM 727 CB ALA 4 49 -3.703 4.599 -3.764 0.00 0.00 4AKE -ATOM 728 HB1 ALA 4 49 -4.790 4.361 -3.737 0.00 0.00 4AKE -ATOM 729 HB2 ALA 4 49 -3.587 5.638 -4.137 0.00 0.00 4AKE -ATOM 730 HB3 ALA 4 49 -3.306 4.536 -2.729 0.00 0.00 4AKE -ATOM 731 C ALA 4 49 -3.059 2.260 -4.091 0.00 0.00 4AKE -ATOM 732 O ALA 4 49 -2.352 1.970 -3.130 0.00 0.00 4AKE -ATOM 733 N LYS 4 50 -3.943 1.399 -4.625 0.00 0.00 4AKE -ATOM 734 HN LYS 4 50 -4.420 1.673 -5.455 0.00 0.00 4AKE -ATOM 735 CA LYS 4 50 -4.247 0.061 -4.144 0.00 0.00 4AKE -ATOM 736 HA LYS 4 50 -4.850 0.153 -3.254 0.00 0.00 4AKE -ATOM 737 CB LYS 4 50 -5.060 -0.642 -5.252 0.00 0.00 4AKE -ATOM 738 HB1 LYS 4 50 -4.428 -0.710 -6.170 0.00 0.00 4AKE -ATOM 739 HB2 LYS 4 50 -5.930 0.000 -5.511 0.00 0.00 4AKE -ATOM 740 CG LYS 4 50 -5.565 -2.046 -4.903 0.00 0.00 4AKE -ATOM 741 HG1 LYS 4 50 -6.225 -2.024 -4.010 0.00 0.00 4AKE -ATOM 742 HG2 LYS 4 50 -4.689 -2.695 -4.650 0.00 0.00 4AKE -ATOM 743 CD LYS 4 50 -6.277 -2.641 -6.119 0.00 0.00 4AKE -ATOM 744 HD1 LYS 4 50 -5.593 -2.458 -6.986 0.00 0.00 4AKE -ATOM 745 HD2 LYS 4 50 -7.221 -2.081 -6.301 0.00 0.00 4AKE -ATOM 746 CE LYS 4 50 -6.528 -4.136 -5.987 0.00 0.00 4AKE -ATOM 747 HE1 LYS 4 50 -7.349 -4.345 -5.268 0.00 0.00 4AKE -ATOM 748 HE2 LYS 4 50 -5.605 -4.667 -5.663 0.00 0.00 4AKE -ATOM 749 NZ LYS 4 50 -6.905 -4.639 -7.320 0.00 0.00 4AKE -ATOM 750 HZ1 LYS 4 50 -6.089 -4.465 -7.947 0.00 0.00 4AKE -ATOM 751 HZ2 LYS 4 50 -7.729 -4.109 -7.665 0.00 0.00 4AKE -ATOM 752 HZ3 LYS 4 50 -7.107 -5.655 -7.280 0.00 0.00 4AKE -ATOM 753 C LYS 4 50 -3.030 -0.770 -3.752 0.00 0.00 4AKE -ATOM 754 O LYS 4 50 -2.807 -1.053 -2.578 0.00 0.00 4AKE -ATOM 755 N ASP 4 51 -2.183 -1.102 -4.739 0.00 0.00 4AKE -ATOM 756 HN ASP 4 51 -2.381 -0.864 -5.694 0.00 0.00 4AKE -ATOM 757 CA ASP 4 51 -1.021 -1.956 -4.625 0.00 0.00 4AKE -ATOM 758 HA ASP 4 51 -1.343 -2.910 -4.227 0.00 0.00 4AKE -ATOM 759 CB ASP 4 51 -0.452 -2.133 -6.061 0.00 0.00 4AKE -ATOM 760 HB1 ASP 4 51 0.277 -2.963 -6.101 0.00 0.00 4AKE -ATOM 761 HB2 ASP 4 51 0.042 -1.193 -6.388 0.00 0.00 4AKE -ATOM 762 CG ASP 4 51 -1.589 -2.410 -7.039 0.00 0.00 4AKE -ATOM 763 OD1 ASP 4 51 -2.123 -3.545 -7.075 0.00 0.00 4AKE -ATOM 764 OD2 ASP 4 51 -2.004 -1.429 -7.711 0.00 0.00 4AKE -ATOM 765 C ASP 4 51 0.050 -1.383 -3.685 0.00 0.00 4AKE -ATOM 766 O ASP 4 51 0.827 -2.085 -3.036 0.00 0.00 4AKE -ATOM 767 N ILE 4 52 0.098 -0.042 -3.581 0.00 0.00 4AKE -ATOM 768 HN ILE 4 52 -0.575 0.481 -4.098 0.00 0.00 4AKE -ATOM 769 CA ILE 4 52 1.000 0.696 -2.715 0.00 0.00 4AKE -ATOM 770 HA ILE 4 52 1.976 0.240 -2.784 0.00 0.00 4AKE -ATOM 771 CB ILE 4 52 1.113 2.160 -3.142 0.00 0.00 4AKE -ATOM 772 HB ILE 4 52 0.128 2.659 -2.988 0.00 0.00 4AKE -ATOM 773 CG2 ILE 4 52 2.176 2.845 -2.262 0.00 0.00 4AKE -ATOM 774 HG21 ILE 4 52 3.138 2.295 -2.312 0.00 0.00 4AKE -ATOM 775 HG22 ILE 4 52 1.858 2.901 -1.199 0.00 0.00 4AKE -ATOM 776 HG23 ILE 4 52 2.364 3.879 -2.606 0.00 0.00 4AKE -ATOM 777 CG1 ILE 4 52 1.474 2.295 -4.645 0.00 0.00 4AKE -ATOM 778 HG11 ILE 4 52 0.779 1.679 -5.259 0.00 0.00 4AKE -ATOM 779 HG12 ILE 4 52 2.499 1.895 -4.804 0.00 0.00 4AKE -ATOM 780 CD ILE 4 52 1.391 3.735 -5.174 0.00 0.00 4AKE -ATOM 781 HD1 ILE 4 52 2.100 4.405 -4.646 0.00 0.00 4AKE -ATOM 782 HD2 ILE 4 52 0.360 4.129 -5.046 0.00 0.00 4AKE -ATOM 783 HD3 ILE 4 52 1.632 3.756 -6.259 0.00 0.00 4AKE -ATOM 784 C ILE 4 52 0.571 0.591 -1.252 0.00 0.00 4AKE -ATOM 785 O ILE 4 52 1.390 0.322 -0.367 0.00 0.00 4AKE -ATOM 786 N MET 4 53 -0.740 0.764 -0.973 0.00 0.00 4AKE -ATOM 787 HN MET 4 53 -1.379 0.948 -1.724 0.00 0.00 4AKE -ATOM 788 CA MET 4 53 -1.328 0.584 0.346 0.00 0.00 4AKE -ATOM 789 HA MET 4 53 -0.779 1.204 1.040 0.00 0.00 4AKE -ATOM 790 CB MET 4 53 -2.830 0.976 0.374 0.00 0.00 4AKE -ATOM 791 HB1 MET 4 53 -3.257 0.679 1.358 0.00 0.00 4AKE -ATOM 792 HB2 MET 4 53 -3.361 0.391 -0.412 0.00 0.00 4AKE -ATOM 793 CG MET 4 53 -3.091 2.481 0.165 0.00 0.00 4AKE -ATOM 794 HG1 MET 4 53 -2.900 2.728 -0.902 0.00 0.00 4AKE -ATOM 795 HG2 MET 4 53 -2.337 3.044 0.757 0.00 0.00 4AKE -ATOM 796 SD MET 4 53 -4.766 3.020 0.645 0.00 0.00 4AKE -ATOM 797 CE MET 4 53 -5.616 2.119 -0.681 0.00 0.00 4AKE -ATOM 798 HE1 MET 4 53 -5.618 1.023 -0.492 0.00 0.00 4AKE -ATOM 799 HE2 MET 4 53 -5.100 2.281 -1.653 0.00 0.00 4AKE -ATOM 800 HE3 MET 4 53 -6.666 2.459 -0.796 0.00 0.00 4AKE -ATOM 801 C MET 4 53 -1.197 -0.845 0.857 0.00 0.00 4AKE -ATOM 802 O MET 4 53 -0.742 -1.063 1.984 0.00 0.00 4AKE -ATOM 803 N ASP 4 54 -1.557 -1.837 0.019 0.00 0.00 4AKE -ATOM 804 HN ASP 4 54 -1.995 -1.630 -0.862 0.00 0.00 4AKE -ATOM 805 CA ASP 4 54 -1.454 -3.260 0.292 0.00 0.00 4AKE -ATOM 806 HA ASP 4 54 -2.008 -3.473 1.197 0.00 0.00 4AKE -ATOM 807 CB ASP 4 54 -2.096 -4.051 -0.889 0.00 0.00 4AKE -ATOM 808 HB1 ASP 4 54 -1.872 -5.133 -0.791 0.00 0.00 4AKE -ATOM 809 HB2 ASP 4 54 -1.674 -3.696 -1.851 0.00 0.00 4AKE -ATOM 810 CG ASP 4 54 -3.622 -3.918 -0.960 0.00 0.00 4AKE -ATOM 811 OD1 ASP 4 54 -4.251 -3.307 -0.051 0.00 0.00 4AKE -ATOM 812 OD2 ASP 4 54 -4.207 -4.468 -1.933 0.00 0.00 4AKE -ATOM 813 C ASP 4 54 0.001 -3.700 0.565 0.00 0.00 4AKE -ATOM 814 O ASP 4 54 0.287 -4.570 1.388 0.00 0.00 4AKE -ATOM 815 N ALA 4 55 1.002 -3.052 -0.073 0.00 0.00 4AKE -ATOM 816 HN ALA 4 55 0.770 -2.395 -0.791 0.00 0.00 4AKE -ATOM 817 CA ALA 4 55 2.406 -3.289 0.208 0.00 0.00 4AKE -ATOM 818 HA ALA 4 55 2.562 -4.358 0.227 0.00 0.00 4AKE -ATOM 819 CB ALA 4 55 3.275 -2.667 -0.907 0.00 0.00 4AKE -ATOM 820 HB1 ALA 4 55 3.129 -1.565 -0.938 0.00 0.00 4AKE -ATOM 821 HB2 ALA 4 55 2.960 -3.080 -1.890 0.00 0.00 4AKE -ATOM 822 HB3 ALA 4 55 4.349 -2.889 -0.746 0.00 0.00 4AKE -ATOM 823 C ALA 4 55 2.897 -2.756 1.555 0.00 0.00 4AKE -ATOM 824 O ALA 4 55 3.948 -3.178 2.046 0.00 0.00 4AKE -ATOM 825 N GLY 4 56 2.156 -1.808 2.167 0.00 0.00 4AKE -ATOM 826 HN GLY 4 56 1.266 -1.570 1.763 0.00 0.00 4AKE -ATOM 827 CA GLY 4 56 2.512 -1.146 3.417 0.00 0.00 4AKE -ATOM 828 HA1 GLY 4 56 3.044 -1.835 4.057 0.00 0.00 4AKE -ATOM 829 HA2 GLY 4 56 1.595 -0.786 3.855 0.00 0.00 4AKE -ATOM 830 C GLY 4 56 3.390 0.055 3.231 0.00 0.00 4AKE -ATOM 831 O GLY 4 56 4.001 0.530 4.183 0.00 0.00 4AKE -ATOM 832 N LYS 4 57 3.451 0.580 2.001 0.00 0.00 4AKE -ATOM 833 HN LYS 4 57 2.847 0.233 1.285 0.00 0.00 4AKE -ATOM 834 CA LYS 4 57 4.282 1.707 1.635 0.00 0.00 4AKE -ATOM 835 HA LYS 4 57 5.090 1.837 2.343 0.00 0.00 4AKE -ATOM 836 CB LYS 4 57 4.870 1.489 0.220 0.00 0.00 4AKE -ATOM 837 HB1 LYS 4 57 5.426 2.406 -0.089 0.00 0.00 4AKE -ATOM 838 HB2 LYS 4 57 4.030 1.335 -0.493 0.00 0.00 4AKE -ATOM 839 CG LYS 4 57 5.841 0.304 0.123 0.00 0.00 4AKE -ATOM 840 HG1 LYS 4 57 5.349 -0.630 0.474 0.00 0.00 4AKE -ATOM 841 HG2 LYS 4 57 6.695 0.521 0.810 0.00 0.00 4AKE -ATOM 842 CD LYS 4 57 6.344 0.152 -1.319 0.00 0.00 4AKE -ATOM 843 HD1 LYS 4 57 6.511 1.188 -1.702 0.00 0.00 4AKE -ATOM 844 HD2 LYS 4 57 5.532 -0.309 -1.929 0.00 0.00 4AKE -ATOM 845 CE LYS 4 57 7.644 -0.638 -1.428 0.00 0.00 4AKE -ATOM 846 HE1 LYS 4 57 7.483 -1.711 -1.186 0.00 0.00 4AKE -ATOM 847 HE2 LYS 4 57 8.412 -0.217 -0.740 0.00 0.00 4AKE -ATOM 848 NZ LYS 4 57 8.152 -0.525 -2.811 0.00 0.00 4AKE -ATOM 849 HZ1 LYS 4 57 8.302 0.485 -3.016 0.00 0.00 4AKE -ATOM 850 HZ2 LYS 4 57 7.445 -0.904 -3.473 0.00 0.00 4AKE -ATOM 851 HZ3 LYS 4 57 9.052 -1.034 -2.912 0.00 0.00 4AKE -ATOM 852 C LYS 4 57 3.472 2.992 1.619 0.00 0.00 4AKE -ATOM 853 O LYS 4 57 2.240 2.995 1.698 0.00 0.00 4AKE -ATOM 854 N LEU 4 58 4.142 4.148 1.496 0.00 0.00 4AKE -ATOM 855 HN LEU 4 58 5.149 4.170 1.560 0.00 0.00 4AKE -ATOM 856 CA LEU 4 58 3.437 5.392 1.260 0.00 0.00 4AKE -ATOM 857 HA LEU 4 58 2.503 5.363 1.803 0.00 0.00 4AKE -ATOM 858 CB LEU 4 58 4.223 6.625 1.750 0.00 0.00 4AKE -ATOM 859 HB1 LEU 4 58 3.585 7.533 1.675 0.00 0.00 4AKE -ATOM 860 HB2 LEU 4 58 5.093 6.774 1.069 0.00 0.00 4AKE -ATOM 861 CG LEU 4 58 4.777 6.519 3.182 0.00 0.00 4AKE -ATOM 862 HG LEU 4 58 5.376 5.576 3.259 0.00 0.00 4AKE -ATOM 863 CD1 LEU 4 58 5.743 7.683 3.417 0.00 0.00 4AKE -ATOM 864 HD11 LEU 4 58 5.225 8.659 3.322 0.00 0.00 4AKE -ATOM 865 HD12 LEU 4 58 6.555 7.642 2.656 0.00 0.00 4AKE -ATOM 866 HD13 LEU 4 58 6.206 7.601 4.421 0.00 0.00 4AKE -ATOM 867 CD2 LEU 4 58 3.686 6.488 4.266 0.00 0.00 4AKE -ATOM 868 HD21 LEU 4 58 3.048 5.589 4.140 0.00 0.00 4AKE -ATOM 869 HD22 LEU 4 58 3.066 7.403 4.193 0.00 0.00 4AKE -ATOM 870 HD23 LEU 4 58 4.173 6.450 5.264 0.00 0.00 4AKE -ATOM 871 C LEU 4 58 3.096 5.608 -0.212 0.00 0.00 4AKE -ATOM 872 O LEU 4 58 3.821 5.234 -1.131 0.00 0.00 4AKE -ATOM 873 N VAL 4 59 1.947 6.259 -0.464 0.00 0.00 4AKE -ATOM 874 HN VAL 4 59 1.384 6.560 0.291 0.00 0.00 4AKE -ATOM 875 CA VAL 4 59 1.517 6.686 -1.784 0.00 0.00 4AKE -ATOM 876 HA VAL 4 59 1.789 5.932 -2.509 0.00 0.00 4AKE -ATOM 877 CB VAL 4 59 -0.003 6.869 -1.792 0.00 0.00 4AKE -ATOM 878 HB VAL 4 59 -0.290 7.475 -0.901 0.00 0.00 4AKE -ATOM 879 CG1 VAL 4 59 -0.542 7.578 -3.051 0.00 0.00 4AKE -ATOM 880 HG11 VAL 4 59 -0.291 6.998 -3.963 0.00 0.00 4AKE -ATOM 881 HG12 VAL 4 59 -0.129 8.603 -3.155 0.00 0.00 4AKE -ATOM 882 HG13 VAL 4 59 -1.648 7.670 -2.988 0.00 0.00 4AKE -ATOM 883 CG2 VAL 4 59 -0.646 5.473 -1.687 0.00 0.00 4AKE -ATOM 884 HG21 VAL 4 59 -0.285 4.913 -0.800 0.00 0.00 4AKE -ATOM 885 HG22 VAL 4 59 -0.400 4.874 -2.591 0.00 0.00 4AKE -ATOM 886 HG23 VAL 4 59 -1.750 5.560 -1.625 0.00 0.00 4AKE -ATOM 887 C VAL 4 59 2.262 7.958 -2.163 0.00 0.00 4AKE -ATOM 888 O VAL 4 59 2.612 8.762 -1.302 0.00 0.00 4AKE -ATOM 889 N THR 4 60 2.531 8.161 -3.470 0.00 0.00 4AKE -ATOM 890 HN THR 4 60 2.185 7.535 -4.160 0.00 0.00 4AKE -ATOM 891 CA THR 4 60 3.279 9.288 -4.022 0.00 0.00 4AKE -ATOM 892 HA THR 4 60 4.295 9.224 -3.660 0.00 0.00 4AKE -ATOM 893 CB THR 4 60 3.273 9.280 -5.551 0.00 0.00 4AKE -ATOM 894 HB THR 4 60 3.761 10.198 -5.964 0.00 0.00 4AKE -ATOM 895 OG1 THR 4 60 1.944 9.167 -6.043 0.00 0.00 4AKE -ATOM 896 HG1 THR 4 60 1.466 9.910 -5.654 0.00 0.00 4AKE -ATOM 897 CG2 THR 4 60 4.013 8.053 -6.092 0.00 0.00 4AKE -ATOM 898 HG21 THR 4 60 3.494 7.116 -5.802 0.00 0.00 4AKE -ATOM 899 HG22 THR 4 60 5.058 8.023 -5.723 0.00 0.00 4AKE -ATOM 900 HG23 THR 4 60 4.030 8.101 -7.204 0.00 0.00 4AKE -ATOM 901 C THR 4 60 2.728 10.646 -3.624 0.00 0.00 4AKE -ATOM 902 O THR 4 60 1.519 10.875 -3.701 0.00 0.00 4AKE -ATOM 903 N ASP 4 61 3.608 11.592 -3.230 0.00 0.00 4AKE -ATOM 904 HN ASP 4 61 4.582 11.395 -3.131 0.00 0.00 4AKE -ATOM 905 CA ASP 4 61 3.231 12.891 -2.709 0.00 0.00 4AKE -ATOM 906 HA ASP 4 61 2.703 12.706 -1.781 0.00 0.00 4AKE -ATOM 907 CB ASP 4 61 4.487 13.738 -2.388 0.00 0.00 4AKE -ATOM 908 HB1 ASP 4 61 4.198 14.732 -1.987 0.00 0.00 4AKE -ATOM 909 HB2 ASP 4 61 5.115 13.881 -3.291 0.00 0.00 4AKE -ATOM 910 CG ASP 4 61 5.326 13.055 -1.325 0.00 0.00 4AKE -ATOM 911 OD1 ASP 4 61 4.777 12.742 -0.238 0.00 0.00 4AKE -ATOM 912 OD2 ASP 4 61 6.531 12.839 -1.573 0.00 0.00 4AKE -ATOM 913 C ASP 4 61 2.241 13.676 -3.571 0.00 0.00 4AKE -ATOM 914 O ASP 4 61 1.210 14.111 -3.065 0.00 0.00 4AKE -ATOM 915 N GLU 4 62 2.471 13.840 -4.895 0.00 0.00 4AKE -ATOM 916 HN GLU 4 62 3.295 13.477 -5.321 0.00 0.00 4AKE -ATOM 917 CA GLU 4 62 1.573 14.589 -5.772 0.00 0.00 4AKE -ATOM 918 HA GLU 4 62 1.521 15.588 -5.365 0.00 0.00 4AKE -ATOM 919 CB GLU 4 62 2.130 14.737 -7.209 0.00 0.00 4AKE -ATOM 920 HB1 GLU 4 62 3.187 15.084 -7.163 0.00 0.00 4AKE -ATOM 921 HB2 GLU 4 62 1.554 15.547 -7.717 0.00 0.00 4AKE -ATOM 922 CG GLU 4 62 2.060 13.487 -8.122 0.00 0.00 4AKE -ATOM 923 HG1 GLU 4 62 1.021 13.112 -8.213 0.00 0.00 4AKE -ATOM 924 HG2 GLU 4 62 2.716 12.671 -7.762 0.00 0.00 4AKE -ATOM 925 CD GLU 4 62 2.479 13.821 -9.552 0.00 0.00 4AKE -ATOM 926 OE1 GLU 4 62 2.068 14.904 -10.041 0.00 0.00 4AKE -ATOM 927 OE2 GLU 4 62 3.188 12.979 -10.152 0.00 0.00 4AKE -ATOM 928 C GLU 4 62 0.127 14.082 -5.807 0.00 0.00 4AKE -ATOM 929 O GLU 4 62 -0.822 14.855 -5.719 0.00 0.00 4AKE -ATOM 930 N LEU 4 63 -0.060 12.748 -5.856 0.00 0.00 4AKE -ATOM 931 HN LEU 4 63 0.755 12.189 -5.945 0.00 0.00 4AKE -ATOM 932 CA LEU 4 63 -1.335 12.049 -5.863 0.00 0.00 4AKE -ATOM 933 HA LEU 4 63 -1.909 12.419 -6.701 0.00 0.00 4AKE -ATOM 934 CB LEU 4 63 -1.025 10.539 -6.040 0.00 0.00 4AKE -ATOM 935 HB1 LEU 4 63 -0.443 10.182 -5.163 0.00 0.00 4AKE -ATOM 936 HB2 LEU 4 63 -0.362 10.450 -6.933 0.00 0.00 4AKE -ATOM 937 CG LEU 4 63 -2.203 9.567 -6.257 0.00 0.00 4AKE -ATOM 938 HG LEU 4 63 -2.757 9.456 -5.295 0.00 0.00 4AKE -ATOM 939 CD1 LEU 4 63 -3.188 10.048 -7.330 0.00 0.00 4AKE -ATOM 940 HD11 LEU 4 63 -2.651 10.249 -8.282 0.00 0.00 4AKE -ATOM 941 HD12 LEU 4 63 -3.703 10.978 -7.008 0.00 0.00 4AKE -ATOM 942 HD13 LEU 4 63 -3.959 9.271 -7.521 0.00 0.00 4AKE -ATOM 943 CD2 LEU 4 63 -1.644 8.194 -6.665 0.00 0.00 4AKE -ATOM 944 HD21 LEU 4 63 -0.935 7.812 -5.902 0.00 0.00 4AKE -ATOM 945 HD22 LEU 4 63 -1.088 8.284 -7.624 0.00 0.00 4AKE -ATOM 946 HD23 LEU 4 63 -2.460 7.456 -6.802 0.00 0.00 4AKE -ATOM 947 C LEU 4 63 -2.146 12.311 -4.598 0.00 0.00 4AKE -ATOM 948 O LEU 4 63 -3.339 12.615 -4.634 0.00 0.00 4AKE -ATOM 949 N VAL 4 64 -1.484 12.258 -3.427 0.00 0.00 4AKE -ATOM 950 HN VAL 4 64 -0.516 12.002 -3.422 0.00 0.00 4AKE -ATOM 951 CA VAL 4 64 -2.080 12.622 -2.152 0.00 0.00 4AKE -ATOM 952 HA VAL 4 64 -3.047 12.142 -2.087 0.00 0.00 4AKE -ATOM 953 CB VAL 4 64 -1.225 12.148 -0.981 0.00 0.00 4AKE -ATOM 954 HB VAL 4 64 -0.228 12.648 -1.012 0.00 0.00 4AKE -ATOM 955 CG1 VAL 4 64 -1.924 12.469 0.350 0.00 0.00 4AKE -ATOM 956 HG11 VAL 4 64 -2.920 11.981 0.386 0.00 0.00 4AKE -ATOM 957 HG12 VAL 4 64 -2.066 13.562 0.479 0.00 0.00 4AKE -ATOM 958 HG13 VAL 4 64 -1.311 12.100 1.200 0.00 0.00 4AKE -ATOM 959 CG2 VAL 4 64 -1.019 10.626 -1.078 0.00 0.00 4AKE -ATOM 960 HG21 VAL 4 64 -0.397 10.366 -1.959 0.00 0.00 4AKE -ATOM 961 HG22 VAL 4 64 -1.996 10.104 -1.159 0.00 0.00 4AKE -ATOM 962 HG23 VAL 4 64 -0.490 10.254 -0.174 0.00 0.00 4AKE -ATOM 963 C VAL 4 64 -2.334 14.127 -2.044 0.00 0.00 4AKE -ATOM 964 O VAL 4 64 -3.385 14.569 -1.589 0.00 0.00 4AKE -ATOM 965 N ILE 4 65 -1.374 14.967 -2.483 0.00 0.00 4AKE -ATOM 966 HN ILE 4 65 -0.511 14.587 -2.832 0.00 0.00 4AKE -ATOM 967 CA ILE 4 65 -1.485 16.422 -2.503 0.00 0.00 4AKE -ATOM 968 HA ILE 4 65 -1.714 16.742 -1.496 0.00 0.00 4AKE -ATOM 969 CB ILE 4 65 -0.160 17.066 -2.923 0.00 0.00 4AKE -ATOM 970 HB ILE 4 65 0.240 16.501 -3.797 0.00 0.00 4AKE -ATOM 971 CG2 ILE 4 65 -0.330 18.545 -3.335 0.00 0.00 4AKE -ATOM 972 HG21 ILE 4 65 -0.841 19.094 -2.516 0.00 0.00 4AKE -ATOM 973 HG22 ILE 4 65 -0.925 18.620 -4.270 0.00 0.00 4AKE -ATOM 974 HG23 ILE 4 65 0.663 19.005 -3.520 0.00 0.00 4AKE -ATOM 975 CG1 ILE 4 65 0.853 16.945 -1.762 0.00 0.00 4AKE -ATOM 976 HG11 ILE 4 65 0.845 15.899 -1.383 0.00 0.00 4AKE -ATOM 977 HG12 ILE 4 65 0.530 17.602 -0.927 0.00 0.00 4AKE -ATOM 978 CD ILE 4 65 2.292 17.290 -2.159 0.00 0.00 4AKE -ATOM 979 HD1 ILE 4 65 2.392 18.353 -2.452 0.00 0.00 4AKE -ATOM 980 HD2 ILE 4 65 2.628 16.661 -3.011 0.00 0.00 4AKE -ATOM 981 HD3 ILE 4 65 2.986 17.111 -1.308 0.00 0.00 4AKE -ATOM 982 C ILE 4 65 -2.645 16.916 -3.354 0.00 0.00 4AKE -ATOM 983 O ILE 4 65 -3.353 17.839 -2.949 0.00 0.00 4AKE -ATOM 984 N ALA 4 66 -2.890 16.307 -4.530 0.00 0.00 4AKE -ATOM 985 HN ALA 4 66 -2.247 15.622 -4.893 0.00 0.00 4AKE -ATOM 986 CA ALA 4 66 -4.081 16.522 -5.329 0.00 0.00 4AKE -ATOM 987 HA ALA 4 66 -4.138 17.577 -5.569 0.00 0.00 4AKE -ATOM 988 CB ALA 4 66 -3.997 15.729 -6.646 0.00 0.00 4AKE -ATOM 989 HB1 ALA 4 66 -3.954 14.636 -6.457 0.00 0.00 4AKE -ATOM 990 HB2 ALA 4 66 -3.084 16.019 -7.209 0.00 0.00 4AKE -ATOM 991 HB3 ALA 4 66 -4.880 15.947 -7.289 0.00 0.00 4AKE -ATOM 992 C ALA 4 66 -5.358 16.200 -4.556 0.00 0.00 4AKE -ATOM 993 O ALA 4 66 -6.155 17.096 -4.315 0.00 0.00 4AKE -ATOM 994 N LEU 4 67 -5.535 14.949 -4.060 0.00 0.00 4AKE -ATOM 995 HN LEU 4 67 -4.859 14.243 -4.264 0.00 0.00 4AKE -ATOM 996 CA LEU 4 67 -6.669 14.547 -3.219 0.00 0.00 4AKE -ATOM 997 HA LEU 4 67 -7.544 14.539 -3.851 0.00 0.00 4AKE -ATOM 998 CB LEU 4 67 -6.428 13.152 -2.566 0.00 0.00 4AKE -ATOM 999 HB1 LEU 4 67 -7.030 13.066 -1.633 0.00 0.00 4AKE -ATOM 1000 HB2 LEU 4 67 -5.359 13.083 -2.272 0.00 0.00 4AKE -ATOM 1001 CG LEU 4 67 -6.793 11.913 -3.409 0.00 0.00 4AKE -ATOM 1002 HG LEU 4 67 -6.098 11.851 -4.281 0.00 0.00 4AKE -ATOM 1003 CD1 LEU 4 67 -6.624 10.655 -2.543 0.00 0.00 4AKE -ATOM 1004 HD11 LEU 4 67 -7.290 10.716 -1.656 0.00 0.00 4AKE -ATOM 1005 HD12 LEU 4 67 -5.576 10.558 -2.191 0.00 0.00 4AKE -ATOM 1006 HD13 LEU 4 67 -6.898 9.747 -3.120 0.00 0.00 4AKE -ATOM 1007 CD2 LEU 4 67 -8.237 11.958 -3.929 0.00 0.00 4AKE -ATOM 1008 HD21 LEU 4 67 -8.375 12.792 -4.646 0.00 0.00 4AKE -ATOM 1009 HD22 LEU 4 67 -8.948 12.098 -3.088 0.00 0.00 4AKE -ATOM 1010 HD23 LEU 4 67 -8.489 11.015 -4.459 0.00 0.00 4AKE -ATOM 1011 C LEU 4 67 -7.017 15.506 -2.076 0.00 0.00 4AKE -ATOM 1012 O LEU 4 67 -8.181 15.827 -1.827 0.00 0.00 4AKE -ATOM 1013 N VAL 4 68 -6.000 15.991 -1.343 0.00 0.00 4AKE -ATOM 1014 HN VAL 4 68 -5.069 15.673 -1.533 0.00 0.00 4AKE -ATOM 1015 CA VAL 4 68 -6.172 16.981 -0.292 0.00 0.00 4AKE -ATOM 1016 HA VAL 4 68 -6.974 16.644 0.350 0.00 0.00 4AKE -ATOM 1017 CB VAL 4 68 -4.912 17.110 0.555 0.00 0.00 4AKE -ATOM 1018 HB VAL 4 68 -4.040 17.335 -0.102 0.00 0.00 4AKE -ATOM 1019 CG1 VAL 4 68 -5.051 18.222 1.614 0.00 0.00 4AKE -ATOM 1020 HG11 VAL 4 68 -5.974 18.074 2.214 0.00 0.00 4AKE -ATOM 1021 HG12 VAL 4 68 -5.097 19.226 1.142 0.00 0.00 4AKE -ATOM 1022 HG13 VAL 4 68 -4.180 18.207 2.302 0.00 0.00 4AKE -ATOM 1023 CG2 VAL 4 68 -4.673 15.768 1.269 0.00 0.00 4AKE -ATOM 1024 HG21 VAL 4 68 -4.518 14.942 0.547 0.00 0.00 4AKE -ATOM 1025 HG22 VAL 4 68 -5.535 15.516 1.921 0.00 0.00 4AKE -ATOM 1026 HG23 VAL 4 68 -3.768 15.844 1.904 0.00 0.00 4AKE -ATOM 1027 C VAL 4 68 -6.615 18.339 -0.824 0.00 0.00 4AKE -ATOM 1028 O VAL 4 68 -7.538 18.942 -0.286 0.00 0.00 4AKE -ATOM 1029 N LYS 4 69 -5.997 18.852 -1.908 0.00 0.00 4AKE -ATOM 1030 HN LYS 4 69 -5.293 18.323 -2.383 0.00 0.00 4AKE -ATOM 1031 CA LYS 4 69 -6.383 20.111 -2.535 0.00 0.00 4AKE -ATOM 1032 HA LYS 4 69 -6.365 20.874 -1.769 0.00 0.00 4AKE -ATOM 1033 CB LYS 4 69 -5.371 20.516 -3.639 0.00 0.00 4AKE -ATOM 1034 HB1 LYS 4 69 -5.821 21.294 -4.296 0.00 0.00 4AKE -ATOM 1035 HB2 LYS 4 69 -5.168 19.622 -4.270 0.00 0.00 4AKE -ATOM 1036 CG LYS 4 69 -4.066 21.070 -3.037 0.00 0.00 4AKE -ATOM 1037 HG1 LYS 4 69 -3.719 20.359 -2.250 0.00 0.00 4AKE -ATOM 1038 HG2 LYS 4 69 -4.297 22.038 -2.536 0.00 0.00 4AKE -ATOM 1039 CD LYS 4 69 -2.936 21.259 -4.064 0.00 0.00 4AKE -ATOM 1040 HD1 LYS 4 69 -3.301 21.925 -4.878 0.00 0.00 4AKE -ATOM 1041 HD2 LYS 4 69 -2.736 20.256 -4.508 0.00 0.00 4AKE -ATOM 1042 CE LYS 4 69 -1.665 21.837 -3.422 0.00 0.00 4AKE -ATOM 1043 HE1 LYS 4 69 -1.399 21.248 -2.517 0.00 0.00 4AKE -ATOM 1044 HE2 LYS 4 69 -1.827 22.895 -3.122 0.00 0.00 4AKE -ATOM 1045 NZ LYS 4 69 -0.513 21.783 -4.355 0.00 0.00 4AKE -ATOM 1046 HZ1 LYS 4 69 -0.707 22.364 -5.194 0.00 0.00 4AKE -ATOM 1047 HZ2 LYS 4 69 -0.357 20.797 -4.650 0.00 0.00 4AKE -ATOM 1048 HZ3 LYS 4 69 0.347 22.136 -3.881 0.00 0.00 4AKE -ATOM 1049 C LYS 4 69 -7.816 20.126 -3.056 0.00 0.00 4AKE -ATOM 1050 O LYS 4 69 -8.546 21.077 -2.773 0.00 0.00 4AKE -ATOM 1051 N GLU 4 70 -8.271 19.054 -3.743 0.00 0.00 4AKE -ATOM 1052 HN GLU 4 70 -7.641 18.338 -4.055 0.00 0.00 4AKE -ATOM 1053 CA GLU 4 70 -9.667 18.859 -4.122 0.00 0.00 4AKE -ATOM 1054 HA GLU 4 70 -9.944 19.646 -4.813 0.00 0.00 4AKE -ATOM 1055 CB GLU 4 70 -9.913 17.470 -4.782 0.00 0.00 4AKE -ATOM 1056 HB1 GLU 4 70 -10.976 17.426 -5.115 0.00 0.00 4AKE -ATOM 1057 HB2 GLU 4 70 -9.749 16.667 -4.030 0.00 0.00 4AKE -ATOM 1058 CG GLU 4 70 -9.037 17.124 -6.011 0.00 0.00 4AKE -ATOM 1059 HG1 GLU 4 70 -9.328 16.128 -6.403 0.00 0.00 4AKE -ATOM 1060 HG2 GLU 4 70 -7.969 17.090 -5.744 0.00 0.00 4AKE -ATOM 1061 CD GLU 4 70 -9.179 18.104 -7.168 0.00 0.00 4AKE -ATOM 1062 OE1 GLU 4 70 -10.248 18.072 -7.827 0.00 0.00 4AKE -ATOM 1063 OE2 GLU 4 70 -8.198 18.853 -7.417 0.00 0.00 4AKE -ATOM 1064 C GLU 4 70 -10.605 18.926 -2.916 0.00 0.00 4AKE -ATOM 1065 O GLU 4 70 -11.610 19.631 -2.883 0.00 0.00 4AKE -ATOM 1066 N ARG 4 71 -10.278 18.178 -1.840 0.00 0.00 4AKE -ATOM 1067 HN ARG 4 71 -9.457 17.609 -1.884 0.00 0.00 4AKE -ATOM 1068 CA ARG 4 71 -11.091 18.136 -0.640 0.00 0.00 4AKE -ATOM 1069 HA ARG 4 71 -12.091 17.911 -0.971 0.00 0.00 4AKE -ATOM 1070 CB ARG 4 71 -10.606 17.023 0.327 0.00 0.00 4AKE -ATOM 1071 HB1 ARG 4 71 -9.588 17.295 0.688 0.00 0.00 4AKE -ATOM 1072 HB2 ARG 4 71 -10.500 16.081 -0.255 0.00 0.00 4AKE -ATOM 1073 CG ARG 4 71 -11.533 16.781 1.543 0.00 0.00 4AKE -ATOM 1074 HG1 ARG 4 71 -11.587 17.721 2.138 0.00 0.00 4AKE -ATOM 1075 HG2 ARG 4 71 -11.075 16.011 2.200 0.00 0.00 4AKE -ATOM 1076 CD ARG 4 71 -12.950 16.324 1.180 0.00 0.00 4AKE -ATOM 1077 HD1 ARG 4 71 -12.921 15.279 0.793 0.00 0.00 4AKE -ATOM 1078 HD2 ARG 4 71 -13.405 16.970 0.396 0.00 0.00 4AKE -ATOM 1079 NE ARG 4 71 -13.794 16.374 2.423 0.00 0.00 4AKE -ATOM 1080 HE ARG 4 71 -13.949 15.564 2.973 0.00 0.00 4AKE -ATOM 1081 CZ ARG 4 71 -14.496 17.455 2.783 0.00 0.00 4AKE -ATOM 1082 NH1 ARG 4 71 -14.378 18.635 2.202 0.00 0.00 4AKE -ATOM 1083 HH11 ARG 4 71 -13.563 18.903 1.683 0.00 0.00 4AKE -ATOM 1084 HH12 ARG 4 71 -14.940 19.359 2.647 0.00 0.00 4AKE -ATOM 1085 NH2 ARG 4 71 -15.380 17.402 3.770 0.00 0.00 4AKE -ATOM 1086 HH21 ARG 4 71 -15.567 16.591 4.293 0.00 0.00 4AKE -ATOM 1087 HH22 ARG 4 71 -15.790 18.318 3.972 0.00 0.00 4AKE -ATOM 1088 C ARG 4 71 -11.196 19.451 0.124 0.00 0.00 4AKE -ATOM 1089 O ARG 4 71 -12.242 19.734 0.710 0.00 0.00 4AKE -ATOM 1090 N ILE 4 72 -10.126 20.264 0.146 0.00 0.00 4AKE -ATOM 1091 HN ILE 4 72 -9.289 19.973 -0.324 0.00 0.00 4AKE -ATOM 1092 CA ILE 4 72 -10.070 21.559 0.815 0.00 0.00 4AKE -ATOM 1093 HA ILE 4 72 -10.529 21.453 1.788 0.00 0.00 4AKE -ATOM 1094 CB ILE 4 72 -8.604 21.968 1.039 0.00 0.00 4AKE -ATOM 1095 HB ILE 4 72 -8.043 21.774 0.095 0.00 0.00 4AKE -ATOM 1096 CG2 ILE 4 72 -8.443 23.467 1.389 0.00 0.00 4AKE -ATOM 1097 HG21 ILE 4 72 -9.007 23.708 2.314 0.00 0.00 4AKE -ATOM 1098 HG22 ILE 4 72 -8.818 24.112 0.567 0.00 0.00 4AKE -ATOM 1099 HG23 ILE 4 72 -7.375 23.725 1.539 0.00 0.00 4AKE -ATOM 1100 CG1 ILE 4 72 -8.017 21.070 2.161 0.00 0.00 4AKE -ATOM 1101 HG11 ILE 4 72 -8.092 20.007 1.843 0.00 0.00 4AKE -ATOM 1102 HG12 ILE 4 72 -8.646 21.183 3.072 0.00 0.00 4AKE -ATOM 1103 CD ILE 4 72 -6.557 21.370 2.522 0.00 0.00 4AKE -ATOM 1104 HD1 ILE 4 72 -6.470 22.359 3.020 0.00 0.00 4AKE -ATOM 1105 HD2 ILE 4 72 -5.927 21.373 1.608 0.00 0.00 4AKE -ATOM 1106 HD3 ILE 4 72 -6.168 20.599 3.221 0.00 0.00 4AKE -ATOM 1107 C ILE 4 72 -10.904 22.631 0.110 0.00 0.00 4AKE -ATOM 1108 O ILE 4 72 -11.378 23.573 0.744 0.00 0.00 4AKE -ATOM 1109 N ALA 4 73 -11.149 22.504 -1.210 0.00 0.00 4AKE -ATOM 1110 HN ALA 4 73 -10.743 21.758 -1.738 0.00 0.00 4AKE -ATOM 1111 CA ALA 4 73 -11.997 23.417 -1.961 0.00 0.00 4AKE -ATOM 1112 HA ALA 4 73 -11.652 24.426 -1.775 0.00 0.00 4AKE -ATOM 1113 CB ALA 4 73 -11.870 23.100 -3.463 0.00 0.00 4AKE -ATOM 1114 HB1 ALA 4 73 -12.242 22.073 -3.679 0.00 0.00 4AKE -ATOM 1115 HB2 ALA 4 73 -10.807 23.154 -3.780 0.00 0.00 4AKE -ATOM 1116 HB3 ALA 4 73 -12.458 23.821 -4.069 0.00 0.00 4AKE -ATOM 1117 C ALA 4 73 -13.479 23.385 -1.575 0.00 0.00 4AKE -ATOM 1118 O ALA 4 73 -14.192 24.381 -1.697 0.00 0.00 4AKE -ATOM 1119 N GLN 4 74 -13.973 22.229 -1.090 0.00 0.00 4AKE -ATOM 1120 HN GLN 4 74 -13.359 21.449 -1.037 0.00 0.00 4AKE -ATOM 1121 CA GLN 4 74 -15.337 22.042 -0.619 0.00 0.00 4AKE -ATOM 1122 HA GLN 4 74 -16.004 22.240 -1.446 0.00 0.00 4AKE -ATOM 1123 CB GLN 4 74 -15.538 20.585 -0.126 0.00 0.00 4AKE -ATOM 1124 HB1 GLN 4 74 -16.261 20.569 0.722 0.00 0.00 4AKE -ATOM 1125 HB2 GLN 4 74 -14.566 20.241 0.278 0.00 0.00 4AKE -ATOM 1126 CG GLN 4 74 -16.087 19.559 -1.146 0.00 0.00 4AKE -ATOM 1127 HG1 GLN 4 74 -17.029 19.948 -1.586 0.00 0.00 4AKE -ATOM 1128 HG2 GLN 4 74 -16.323 18.617 -0.609 0.00 0.00 4AKE -ATOM 1129 CD GLN 4 74 -15.131 19.272 -2.303 0.00 0.00 4AKE -ATOM 1130 OE1 GLN 4 74 -15.045 20.011 -3.263 0.00 0.00 4AKE -ATOM 1131 NE2 GLN 4 74 -14.422 18.115 -2.226 0.00 0.00 4AKE -ATOM 1132 HE21 GLN 4 74 -13.748 17.996 -2.958 0.00 0.00 4AKE -ATOM 1133 HE22 GLN 4 74 -14.594 17.475 -1.498 0.00 0.00 4AKE -ATOM 1134 C GLN 4 74 -15.728 22.985 0.527 0.00 0.00 4AKE -ATOM 1135 O GLN 4 74 -15.025 23.097 1.533 0.00 0.00 4AKE -ATOM 1136 N GLU 4 75 -16.893 23.669 0.397 0.00 0.00 4AKE -ATOM 1137 HN GLU 4 75 -17.436 23.540 -0.424 0.00 0.00 4AKE -ATOM 1138 CA GLU 4 75 -17.323 24.765 1.264 0.00 0.00 4AKE -ATOM 1139 HA GLU 4 75 -16.588 25.543 1.108 0.00 0.00 4AKE -ATOM 1140 CB GLU 4 75 -18.705 25.359 0.859 0.00 0.00 4AKE -ATOM 1141 HB1 GLU 4 75 -19.530 24.823 1.377 0.00 0.00 4AKE -ATOM 1142 HB2 GLU 4 75 -18.858 25.203 -0.231 0.00 0.00 4AKE -ATOM 1143 CG GLU 4 75 -18.775 26.898 1.121 0.00 0.00 4AKE -ATOM 1144 HG1 GLU 4 75 -18.719 27.434 0.153 0.00 0.00 4AKE -ATOM 1145 HG2 GLU 4 75 -17.893 27.191 1.726 0.00 0.00 4AKE -ATOM 1146 CD GLU 4 75 -19.991 27.455 1.865 0.00 0.00 4AKE -ATOM 1147 OE1 GLU 4 75 -21.058 26.808 1.922 0.00 0.00 4AKE -ATOM 1148 OE2 GLU 4 75 -19.839 28.594 2.401 0.00 0.00 4AKE -ATOM 1149 C GLU 4 75 -17.316 24.487 2.766 0.00 0.00 4AKE -ATOM 1150 O GLU 4 75 -17.005 25.366 3.570 0.00 0.00 4AKE -ATOM 1151 N ASP 4 76 -17.594 23.233 3.189 0.00 0.00 4AKE -ATOM 1152 HN ASP 4 76 -17.809 22.520 2.523 0.00 0.00 4AKE -ATOM 1153 CA ASP 4 76 -17.519 22.775 4.568 0.00 0.00 4AKE -ATOM 1154 HA ASP 4 76 -18.294 23.301 5.108 0.00 0.00 4AKE -ATOM 1155 CB ASP 4 76 -17.849 21.253 4.637 0.00 0.00 4AKE -ATOM 1156 HB1 ASP 4 76 -18.919 21.117 4.370 0.00 0.00 4AKE -ATOM 1157 HB2 ASP 4 76 -17.696 20.864 5.663 0.00 0.00 4AKE -ATOM 1158 CG ASP 4 76 -17.049 20.402 3.671 0.00 0.00 4AKE -ATOM 1159 OD1 ASP 4 76 -15.893 20.018 3.985 0.00 0.00 4AKE -ATOM 1160 OD2 ASP 4 76 -17.584 20.049 2.597 0.00 0.00 4AKE -ATOM 1161 C ASP 4 76 -16.211 23.126 5.299 0.00 0.00 4AKE -ATOM 1162 O ASP 4 76 -16.205 23.526 6.466 0.00 0.00 4AKE -ATOM 1163 N CYS 4 77 -15.069 23.057 4.591 0.00 0.00 4AKE -ATOM 1164 HN CYS 4 77 -15.126 22.785 3.628 0.00 0.00 4AKE -ATOM 1165 CA CYS 4 77 -13.741 23.313 5.122 0.00 0.00 4AKE -ATOM 1166 HA CYS 4 77 -13.642 22.773 6.054 0.00 0.00 4AKE -ATOM 1167 CB CYS 4 77 -12.659 22.833 4.126 0.00 0.00 4AKE -ATOM 1168 HB1 CYS 4 77 -11.650 23.013 4.554 0.00 0.00 4AKE -ATOM 1169 HB2 CYS 4 77 -12.739 23.425 3.185 0.00 0.00 4AKE -ATOM 1170 SG CYS 4 77 -12.836 21.072 3.742 0.00 0.00 4AKE -ATOM 1171 HG1 CYS 4 77 -14.103 21.164 3.342 0.00 0.00 4AKE -ATOM 1172 C CYS 4 77 -13.438 24.774 5.417 0.00 0.00 4AKE -ATOM 1173 O CYS 4 77 -12.408 25.101 6.014 0.00 0.00 4AKE -ATOM 1174 N ARG 4 78 -14.318 25.720 5.024 0.00 0.00 4AKE -ATOM 1175 HN ARG 4 78 -15.154 25.437 4.541 0.00 0.00 4AKE -ATOM 1176 CA ARG 4 78 -14.059 27.147 5.139 0.00 0.00 4AKE -ATOM 1177 HA ARG 4 78 -13.146 27.334 4.589 0.00 0.00 4AKE -ATOM 1178 CB ARG 4 78 -15.177 27.992 4.474 0.00 0.00 4AKE -ATOM 1179 HB1 ARG 4 78 -15.368 27.578 3.456 0.00 0.00 4AKE -ATOM 1180 HB2 ARG 4 78 -14.793 29.029 4.341 0.00 0.00 4AKE -ATOM 1181 CG ARG 4 78 -16.518 28.070 5.237 0.00 0.00 4AKE -ATOM 1182 HG1 ARG 4 78 -16.325 28.430 6.268 0.00 0.00 4AKE -ATOM 1183 HG2 ARG 4 78 -16.972 27.056 5.295 0.00 0.00 4AKE -ATOM 1184 CD ARG 4 78 -17.506 29.022 4.565 0.00 0.00 4AKE -ATOM 1185 HD1 ARG 4 78 -17.829 28.604 3.586 0.00 0.00 4AKE -ATOM 1186 HD2 ARG 4 78 -17.025 30.015 4.401 0.00 0.00 4AKE -ATOM 1187 NE ARG 4 78 -18.681 29.187 5.490 0.00 0.00 4AKE -ATOM 1188 HE ARG 4 78 -18.917 28.441 6.093 0.00 0.00 4AKE -ATOM 1189 CZ ARG 4 78 -19.659 30.056 5.211 0.00 0.00 4AKE -ATOM 1190 NH1 ARG 4 78 -19.736 30.634 4.024 0.00 0.00 4AKE -ATOM 1191 HH11 ARG 4 78 -19.570 29.921 3.297 0.00 0.00 4AKE -ATOM 1192 HH12 ARG 4 78 -20.532 31.168 3.806 0.00 0.00 4AKE -ATOM 1193 NH2 ARG 4 78 -20.610 30.295 6.108 0.00 0.00 4AKE -ATOM 1194 HH21 ARG 4 78 -20.607 29.776 6.948 0.00 0.00 4AKE -ATOM 1195 HH22 ARG 4 78 -21.370 30.868 5.838 0.00 0.00 4AKE -ATOM 1196 C ARG 4 78 -13.806 27.642 6.563 0.00 0.00 4AKE -ATOM 1197 O ARG 4 78 -13.055 28.585 6.794 0.00 0.00 4AKE -ATOM 1198 N ASN 4 79 -14.409 26.981 7.573 0.00 0.00 4AKE -ATOM 1199 HN ASN 4 79 -14.953 26.173 7.343 0.00 0.00 4AKE -ATOM 1200 CA ASN 4 79 -14.239 27.331 8.974 0.00 0.00 4AKE -ATOM 1201 HA ASN 4 79 -13.814 28.326 9.050 0.00 0.00 4AKE -ATOM 1202 CB ASN 4 79 -15.604 27.279 9.700 0.00 0.00 4AKE -ATOM 1203 HB1 ASN 4 79 -15.485 27.120 10.793 0.00 0.00 4AKE -ATOM 1204 HB2 ASN 4 79 -16.248 26.479 9.287 0.00 0.00 4AKE -ATOM 1205 CG ASN 4 79 -16.226 28.656 9.529 0.00 0.00 4AKE -ATOM 1206 OD1 ASN 4 79 -15.759 29.623 10.109 0.00 0.00 4AKE -ATOM 1207 ND2 ASN 4 79 -17.277 28.774 8.687 0.00 0.00 4AKE -ATOM 1208 HD21 ASN 4 79 -17.572 29.713 8.520 0.00 0.00 4AKE -ATOM 1209 HD22 ASN 4 79 -17.605 27.978 8.201 0.00 0.00 4AKE -ATOM 1210 C ASN 4 79 -13.208 26.454 9.661 0.00 0.00 4AKE -ATOM 1211 O ASN 4 79 -13.050 26.457 10.885 0.00 0.00 4AKE -ATOM 1212 N GLY 4 80 -12.410 25.713 8.883 0.00 0.00 4AKE -ATOM 1213 HN GLY 4 80 -12.565 25.674 7.889 0.00 0.00 4AKE -ATOM 1214 CA GLY 4 80 -11.381 24.842 9.402 0.00 0.00 4AKE -ATOM 1215 HA1 GLY 4 80 -11.332 24.893 10.475 0.00 0.00 4AKE -ATOM 1216 HA2 GLY 4 80 -10.458 25.094 8.905 0.00 0.00 4AKE -ATOM 1217 C GLY 4 80 -11.671 23.429 9.065 0.00 0.00 4AKE -ATOM 1218 O GLY 4 80 -12.659 23.103 8.424 0.00 0.00 4AKE -ATOM 1219 N PHE 4 81 -10.766 22.554 9.480 0.00 0.00 4AKE -ATOM 1220 HN PHE 4 81 -10.023 22.790 10.101 0.00 0.00 4AKE -ATOM 1221 CA PHE 4 81 -10.749 21.199 9.020 0.00 0.00 4AKE -ATOM 1222 HA PHE 4 81 -11.733 20.762 9.140 0.00 0.00 4AKE -ATOM 1223 CB PHE 4 81 -10.280 21.067 7.537 0.00 0.00 4AKE -ATOM 1224 HB1 PHE 4 81 -11.080 21.449 6.866 0.00 0.00 4AKE -ATOM 1225 HB2 PHE 4 81 -10.096 20.004 7.279 0.00 0.00 4AKE -ATOM 1226 CG PHE 4 81 -9.024 21.862 7.275 0.00 0.00 4AKE -ATOM 1227 CD1 PHE 4 81 -9.098 23.166 6.756 0.00 0.00 4AKE -ATOM 1228 HD1 PHE 4 81 -10.062 23.572 6.483 0.00 0.00 4AKE -ATOM 1229 CE1 PHE 4 81 -7.943 23.949 6.633 0.00 0.00 4AKE -ATOM 1230 HE1 PHE 4 81 -8.014 24.952 6.243 0.00 0.00 4AKE -ATOM 1231 CZ PHE 4 81 -6.706 23.432 7.040 0.00 0.00 4AKE -ATOM 1232 HZ PHE 4 81 -5.819 24.043 7.000 0.00 0.00 4AKE -ATOM 1233 CD2 PHE 4 81 -7.770 21.339 7.623 0.00 0.00 4AKE -ATOM 1234 HD2 PHE 4 81 -7.706 20.336 8.020 0.00 0.00 4AKE -ATOM 1235 CE2 PHE 4 81 -6.615 22.121 7.518 0.00 0.00 4AKE -ATOM 1236 HE2 PHE 4 81 -5.658 21.712 7.811 0.00 0.00 4AKE -ATOM 1237 C PHE 4 81 -9.814 20.462 9.940 0.00 0.00 4AKE -ATOM 1238 O PHE 4 81 -9.014 21.053 10.667 0.00 0.00 4AKE -ATOM 1239 N LEU 4 82 -9.894 19.140 9.914 0.00 0.00 4AKE -ATOM 1240 HN LEU 4 82 -10.619 18.691 9.380 0.00 0.00 4AKE -ATOM 1241 CA LEU 4 82 -9.038 18.275 10.670 0.00 0.00 4AKE -ATOM 1242 HA LEU 4 82 -8.321 18.831 11.259 0.00 0.00 4AKE -ATOM 1243 CB LEU 4 82 -9.977 17.468 11.573 0.00 0.00 4AKE -ATOM 1244 HB1 LEU 4 82 -10.750 16.987 10.938 0.00 0.00 4AKE -ATOM 1245 HB2 LEU 4 82 -10.522 18.184 12.228 0.00 0.00 4AKE -ATOM 1246 CG LEU 4 82 -9.346 16.401 12.460 0.00 0.00 4AKE -ATOM 1247 HG LEU 4 82 -8.790 15.662 11.834 0.00 0.00 4AKE -ATOM 1248 CD1 LEU 4 82 -8.388 16.987 13.500 0.00 0.00 4AKE -ATOM 1249 HD11 LEU 4 82 -8.885 17.802 14.067 0.00 0.00 4AKE -ATOM 1250 HD12 LEU 4 82 -7.473 17.386 13.013 0.00 0.00 4AKE -ATOM 1251 HD13 LEU 4 82 -8.083 16.198 14.218 0.00 0.00 4AKE -ATOM 1252 CD2 LEU 4 82 -10.498 15.683 13.156 0.00 0.00 4AKE -ATOM 1253 HD21 LEU 4 82 -11.142 15.157 12.420 0.00 0.00 4AKE -ATOM 1254 HD22 LEU 4 82 -11.130 16.401 13.720 0.00 0.00 4AKE -ATOM 1255 HD23 LEU 4 82 -10.085 14.947 13.865 0.00 0.00 4AKE -ATOM 1256 C LEU 4 82 -8.279 17.404 9.690 0.00 0.00 4AKE -ATOM 1257 O LEU 4 82 -8.872 16.639 8.935 0.00 0.00 4AKE -ATOM 1258 N LEU 4 83 -6.944 17.524 9.637 0.00 0.00 4AKE -ATOM 1259 HN LEU 4 83 -6.455 18.124 10.281 0.00 0.00 4AKE -ATOM 1260 CA LEU 4 83 -6.111 16.763 8.728 0.00 0.00 4AKE -ATOM 1261 HA LEU 4 83 -6.701 16.417 7.892 0.00 0.00 4AKE -ATOM 1262 CB LEU 4 83 -4.933 17.622 8.192 0.00 0.00 4AKE -ATOM 1263 HB1 LEU 4 83 -4.079 16.969 7.912 0.00 0.00 4AKE -ATOM 1264 HB2 LEU 4 83 -4.583 18.282 9.015 0.00 0.00 4AKE -ATOM 1265 CG LEU 4 83 -5.266 18.486 6.956 0.00 0.00 4AKE -ATOM 1266 HG LEU 4 83 -6.165 19.099 7.190 0.00 0.00 4AKE -ATOM 1267 CD1 LEU 4 83 -4.104 19.436 6.632 0.00 0.00 4AKE -ATOM 1268 HD11 LEU 4 83 -3.189 18.852 6.395 0.00 0.00 4AKE -ATOM 1269 HD12 LEU 4 83 -3.880 20.094 7.497 0.00 0.00 4AKE -ATOM 1270 HD13 LEU 4 83 -4.354 20.070 5.755 0.00 0.00 4AKE -ATOM 1271 CD2 LEU 4 83 -5.578 17.629 5.720 0.00 0.00 4AKE -ATOM 1272 HD21 LEU 4 83 -6.478 17.004 5.884 0.00 0.00 4AKE -ATOM 1273 HD22 LEU 4 83 -4.724 16.957 5.497 0.00 0.00 4AKE -ATOM 1274 HD23 LEU 4 83 -5.760 18.274 4.835 0.00 0.00 4AKE -ATOM 1275 C LEU 4 83 -5.588 15.517 9.424 0.00 0.00 4AKE -ATOM 1276 O LEU 4 83 -4.773 15.580 10.346 0.00 0.00 4AKE -ATOM 1277 N ASP 4 84 -6.067 14.336 8.992 0.00 0.00 4AKE -ATOM 1278 HN ASP 4 84 -6.709 14.304 8.224 0.00 0.00 4AKE -ATOM 1279 CA ASP 4 84 -5.681 13.061 9.559 0.00 0.00 4AKE -ATOM 1280 HA ASP 4 84 -5.044 13.222 10.420 0.00 0.00 4AKE -ATOM 1281 CB ASP 4 84 -6.927 12.272 10.040 0.00 0.00 4AKE -ATOM 1282 HB1 ASP 4 84 -7.569 12.015 9.176 0.00 0.00 4AKE -ATOM 1283 HB2 ASP 4 84 -7.517 12.914 10.727 0.00 0.00 4AKE -ATOM 1284 CG ASP 4 84 -6.581 10.991 10.794 0.00 0.00 4AKE -ATOM 1285 OD1 ASP 4 84 -5.381 10.747 11.112 0.00 0.00 4AKE -ATOM 1286 OD2 ASP 4 84 -7.531 10.216 11.064 0.00 0.00 4AKE -ATOM 1287 C ASP 4 84 -4.859 12.299 8.524 0.00 0.00 4AKE -ATOM 1288 O ASP 4 84 -5.319 11.877 7.461 0.00 0.00 4AKE -ATOM 1289 N GLY 4 85 -3.554 12.126 8.797 0.00 0.00 4AKE -ATOM 1290 HN GLY 4 85 -3.198 12.523 9.641 0.00 0.00 4AKE -ATOM 1291 CA GLY 4 85 -2.700 11.309 7.949 0.00 0.00 4AKE -ATOM 1292 HA1 GLY 4 85 -3.294 10.519 7.511 0.00 0.00 4AKE -ATOM 1293 HA2 GLY 4 85 -1.903 10.942 8.572 0.00 0.00 4AKE -ATOM 1294 C GLY 4 85 -2.054 12.041 6.810 0.00 0.00 4AKE -ATOM 1295 O GLY 4 85 -1.361 11.410 6.010 0.00 0.00 4AKE -ATOM 1296 N PHE 4 86 -2.257 13.364 6.738 0.00 0.00 4AKE -ATOM 1297 HN PHE 4 86 -2.865 13.803 7.400 0.00 0.00 4AKE -ATOM 1298 CA PHE 4 86 -1.566 14.292 5.874 0.00 0.00 4AKE -ATOM 1299 HA PHE 4 86 -0.694 13.807 5.465 0.00 0.00 4AKE -ATOM 1300 CB PHE 4 86 -2.495 14.779 4.732 0.00 0.00 4AKE -ATOM 1301 HB1 PHE 4 86 -3.380 15.307 5.147 0.00 0.00 4AKE -ATOM 1302 HB2 PHE 4 86 -2.857 13.887 4.191 0.00 0.00 4AKE -ATOM 1303 CG PHE 4 86 -1.826 15.680 3.722 0.00 0.00 4AKE -ATOM 1304 CD1 PHE 4 86 -1.848 17.077 3.875 0.00 0.00 4AKE -ATOM 1305 HD1 PHE 4 86 -2.307 17.512 4.749 0.00 0.00 4AKE -ATOM 1306 CE1 PHE 4 86 -1.268 17.909 2.911 0.00 0.00 4AKE -ATOM 1307 HE1 PHE 4 86 -1.273 18.979 3.045 0.00 0.00 4AKE -ATOM 1308 CZ PHE 4 86 -0.682 17.357 1.767 0.00 0.00 4AKE -ATOM 1309 HZ PHE 4 86 -0.222 18.010 1.040 0.00 0.00 4AKE -ATOM 1310 CD2 PHE 4 86 -1.211 15.139 2.584 0.00 0.00 4AKE -ATOM 1311 HD2 PHE 4 86 -1.161 14.068 2.470 0.00 0.00 4AKE -ATOM 1312 CE2 PHE 4 86 -0.666 15.968 1.595 0.00 0.00 4AKE -ATOM 1313 HE2 PHE 4 86 -0.213 15.532 0.718 0.00 0.00 4AKE -ATOM 1314 C PHE 4 86 -1.166 15.477 6.747 0.00 0.00 4AKE -ATOM 1315 O PHE 4 86 -1.953 15.854 7.616 0.00 0.00 4AKE -ATOM 1316 N PRO 4 87 -0.014 16.098 6.570 0.00 0.00 4AKE -ATOM 1317 CD PRO 4 87 0.238 17.392 7.180 0.00 0.00 4AKE -ATOM 1318 HD1 PRO 4 87 -0.023 17.387 8.258 0.00 0.00 4AKE -ATOM 1319 HD2 PRO 4 87 -0.379 18.147 6.648 0.00 0.00 4AKE -ATOM 1320 CA PRO 4 87 1.092 15.639 5.747 0.00 0.00 4AKE -ATOM 1321 HA PRO 4 87 0.739 15.375 4.761 0.00 0.00 4AKE -ATOM 1322 CB PRO 4 87 2.033 16.841 5.694 0.00 0.00 4AKE -ATOM 1323 HB1 PRO 4 87 1.751 17.465 4.814 0.00 0.00 4AKE -ATOM 1324 HB2 PRO 4 87 3.108 16.574 5.610 0.00 0.00 4AKE -ATOM 1325 CG PRO 4 87 1.722 17.643 6.954 0.00 0.00 4AKE -ATOM 1326 HG1 PRO 4 87 2.313 17.263 7.814 0.00 0.00 4AKE -ATOM 1327 HG2 PRO 4 87 1.934 18.719 6.796 0.00 0.00 4AKE -ATOM 1328 C PRO 4 87 1.753 14.417 6.343 0.00 0.00 4AKE -ATOM 1329 O PRO 4 87 1.725 14.189 7.550 0.00 0.00 4AKE -ATOM 1330 N ARG 4 88 2.296 13.560 5.478 0.00 0.00 4AKE -ATOM 1331 HN ARG 4 88 2.168 13.710 4.490 0.00 0.00 4AKE -ATOM 1332 CA ARG 4 88 2.898 12.311 5.868 0.00 0.00 4AKE -ATOM 1333 HA ARG 4 88 2.754 12.147 6.926 0.00 0.00 4AKE -ATOM 1334 CB ARG 4 88 2.241 11.197 5.025 0.00 0.00 4AKE -ATOM 1335 HB1 ARG 4 88 2.704 11.170 4.012 0.00 0.00 4AKE -ATOM 1336 HB2 ARG 4 88 1.171 11.472 4.873 0.00 0.00 4AKE -ATOM 1337 CG ARG 4 88 2.286 9.805 5.667 0.00 0.00 4AKE -ATOM 1338 HG1 ARG 4 88 3.342 9.509 5.864 0.00 0.00 4AKE -ATOM 1339 HG2 ARG 4 88 1.873 9.098 4.912 0.00 0.00 4AKE -ATOM 1340 CD ARG 4 88 1.481 9.738 6.964 0.00 0.00 4AKE -ATOM 1341 HD1 ARG 4 88 0.543 10.326 6.873 0.00 0.00 4AKE -ATOM 1342 HD2 ARG 4 88 2.059 10.153 7.820 0.00 0.00 4AKE -ATOM 1343 NE ARG 4 88 1.207 8.283 7.195 0.00 0.00 4AKE -ATOM 1344 HE ARG 4 88 2.018 7.713 7.299 0.00 0.00 4AKE -ATOM 1345 CZ ARG 4 88 0.065 7.687 6.833 0.00 0.00 4AKE -ATOM 1346 NH1 ARG 4 88 -1.019 8.377 6.490 0.00 0.00 4AKE -ATOM 1347 HH11 ARG 4 88 -0.938 9.372 6.375 0.00 0.00 4AKE -ATOM 1348 HH12 ARG 4 88 -1.835 7.938 6.145 0.00 0.00 4AKE -ATOM 1349 NH2 ARG 4 88 0.025 6.357 6.797 0.00 0.00 4AKE -ATOM 1350 HH21 ARG 4 88 0.904 5.895 6.830 0.00 0.00 4AKE -ATOM 1351 HH22 ARG 4 88 -0.735 5.940 6.319 0.00 0.00 4AKE -ATOM 1352 C ARG 4 88 4.390 12.317 5.627 0.00 0.00 4AKE -ATOM 1353 O ARG 4 88 5.116 11.445 6.102 0.00 0.00 4AKE -ATOM 1354 N THR 4 89 4.861 13.306 4.860 0.00 0.00 4AKE -ATOM 1355 HN THR 4 89 4.258 14.022 4.521 0.00 0.00 4AKE -ATOM 1356 CA THR 4 89 6.241 13.476 4.460 0.00 0.00 4AKE -ATOM 1357 HA THR 4 89 6.890 12.950 5.144 0.00 0.00 4AKE -ATOM 1358 CB THR 4 89 6.503 13.022 3.014 0.00 0.00 4AKE -ATOM 1359 HB THR 4 89 7.584 13.140 2.771 0.00 0.00 4AKE -ATOM 1360 OG1 THR 4 89 5.717 13.761 2.090 0.00 0.00 4AKE -ATOM 1361 HG1 THR 4 89 5.666 13.258 1.239 0.00 0.00 4AKE -ATOM 1362 CG2 THR 4 89 6.133 11.547 2.834 0.00 0.00 4AKE -ATOM 1363 HG21 THR 4 89 5.040 11.397 2.949 0.00 0.00 4AKE -ATOM 1364 HG22 THR 4 89 6.662 10.919 3.579 0.00 0.00 4AKE -ATOM 1365 HG23 THR 4 89 6.416 11.207 1.813 0.00 0.00 4AKE -ATOM 1366 C THR 4 89 6.553 14.957 4.571 0.00 0.00 4AKE -ATOM 1367 O THR 4 89 5.648 15.785 4.659 0.00 0.00 4AKE -ATOM 1368 N ILE 4 90 7.850 15.328 4.544 0.00 0.00 4AKE -ATOM 1369 HN ILE 4 90 8.564 14.642 4.589 0.00 0.00 4AKE -ATOM 1370 CA ILE 4 90 8.326 16.705 4.404 0.00 0.00 4AKE -ATOM 1371 HA ILE 4 90 7.919 17.274 5.230 0.00 0.00 4AKE -ATOM 1372 CB ILE 4 90 9.858 16.761 4.543 0.00 0.00 4AKE -ATOM 1373 HB ILE 4 90 10.297 16.082 3.780 0.00 0.00 4AKE -ATOM 1374 CG2 ILE 4 90 10.398 18.180 4.258 0.00 0.00 4AKE -ATOM 1375 HG21 ILE 4 90 9.913 18.938 4.908 0.00 0.00 4AKE -ATOM 1376 HG22 ILE 4 90 10.211 18.493 3.207 0.00 0.00 4AKE -ATOM 1377 HG23 ILE 4 90 11.494 18.223 4.427 0.00 0.00 4AKE -ATOM 1378 CG1 ILE 4 90 10.354 16.216 5.916 0.00 0.00 4AKE -ATOM 1379 HG11 ILE 4 90 11.403 15.867 5.781 0.00 0.00 4AKE -ATOM 1380 HG12 ILE 4 90 9.758 15.329 6.218 0.00 0.00 4AKE -ATOM 1381 CD ILE 4 90 10.348 17.237 7.061 0.00 0.00 4AKE -ATOM 1382 HD1 ILE 4 90 9.343 17.694 7.181 0.00 0.00 4AKE -ATOM 1383 HD2 ILE 4 90 11.079 18.051 6.863 0.00 0.00 4AKE -ATOM 1384 HD3 ILE 4 90 10.634 16.757 8.020 0.00 0.00 4AKE -ATOM 1385 C ILE 4 90 7.763 17.403 3.139 0.00 0.00 4AKE -ATOM 1386 O ILE 4 90 7.156 18.458 3.313 0.00 0.00 4AKE -ATOM 1387 N PRO 4 91 7.804 16.879 1.892 0.00 0.00 4AKE -ATOM 1388 CD PRO 4 91 8.672 15.770 1.486 0.00 0.00 4AKE -ATOM 1389 HD1 PRO 4 91 8.204 14.823 1.815 0.00 0.00 4AKE -ATOM 1390 HD2 PRO 4 91 9.695 15.871 1.900 0.00 0.00 4AKE -ATOM 1391 CA PRO 4 91 7.208 17.539 0.724 0.00 0.00 4AKE -ATOM 1392 HA PRO 4 91 7.711 18.488 0.588 0.00 0.00 4AKE -ATOM 1393 CB PRO 4 91 7.435 16.521 -0.411 0.00 0.00 4AKE -ATOM 1394 HB1 PRO 4 91 7.483 17.008 -1.405 0.00 0.00 4AKE -ATOM 1395 HB2 PRO 4 91 6.625 15.754 -0.420 0.00 0.00 4AKE -ATOM 1396 CG PRO 4 91 8.732 15.809 -0.039 0.00 0.00 4AKE -ATOM 1397 HG1 PRO 4 91 8.783 14.789 -0.480 0.00 0.00 4AKE -ATOM 1398 HG2 PRO 4 91 9.606 16.411 -0.368 0.00 0.00 4AKE -ATOM 1399 C PRO 4 91 5.716 17.823 0.811 0.00 0.00 4AKE -ATOM 1400 O PRO 4 91 5.225 18.759 0.185 0.00 0.00 4AKE -ATOM 1401 N GLN 4 92 4.948 17.014 1.560 0.00 0.00 4AKE -ATOM 1402 HN GLN 4 92 5.357 16.210 1.988 0.00 0.00 4AKE -ATOM 1403 CA GLN 4 92 3.534 17.256 1.771 0.00 0.00 4AKE -ATOM 1404 HA GLN 4 92 3.081 17.544 0.834 0.00 0.00 4AKE -ATOM 1405 CB GLN 4 92 2.848 15.978 2.302 0.00 0.00 4AKE -ATOM 1406 HB1 GLN 4 92 1.820 16.225 2.647 0.00 0.00 4AKE -ATOM 1407 HB2 GLN 4 92 3.429 15.613 3.178 0.00 0.00 4AKE -ATOM 1408 CG GLN 4 92 2.758 14.867 1.236 0.00 0.00 4AKE -ATOM 1409 HG1 GLN 4 92 3.770 14.664 0.830 0.00 0.00 4AKE -ATOM 1410 HG2 GLN 4 92 2.118 15.193 0.393 0.00 0.00 4AKE -ATOM 1411 CD GLN 4 92 2.181 13.576 1.810 0.00 0.00 4AKE -ATOM 1412 OE1 GLN 4 92 1.483 13.555 2.827 0.00 0.00 4AKE -ATOM 1413 NE2 GLN 4 92 2.472 12.442 1.142 0.00 0.00 4AKE -ATOM 1414 HE21 GLN 4 92 3.265 12.469 0.505 0.00 0.00 4AKE -ATOM 1415 HE22 GLN 4 92 2.098 11.582 1.460 0.00 0.00 4AKE -ATOM 1416 C GLN 4 92 3.275 18.402 2.735 0.00 0.00 4AKE -ATOM 1417 O GLN 4 92 2.277 19.112 2.621 0.00 0.00 4AKE -ATOM 1418 N ALA 4 93 4.182 18.603 3.708 0.00 0.00 4AKE -ATOM 1419 HN ALA 4 93 5.000 18.030 3.755 0.00 0.00 4AKE -ATOM 1420 CA ALA 4 93 4.145 19.706 4.642 0.00 0.00 4AKE -ATOM 1421 HA ALA 4 93 3.137 19.811 5.019 0.00 0.00 4AKE -ATOM 1422 CB ALA 4 93 5.108 19.419 5.808 0.00 0.00 4AKE -ATOM 1423 HB1 ALA 4 93 6.153 19.315 5.447 0.00 0.00 4AKE -ATOM 1424 HB2 ALA 4 93 4.811 18.480 6.317 0.00 0.00 4AKE -ATOM 1425 HB3 ALA 4 93 5.081 20.243 6.549 0.00 0.00 4AKE -ATOM 1426 C ALA 4 93 4.498 21.013 3.953 0.00 0.00 4AKE -ATOM 1427 O ALA 4 93 3.774 22.003 4.074 0.00 0.00 4AKE -ATOM 1428 N ASP 4 94 5.579 21.010 3.151 0.00 0.00 4AKE -ATOM 1429 HN ASP 4 94 6.200 20.222 3.140 0.00 0.00 4AKE -ATOM 1430 CA ASP 4 94 5.997 22.107 2.297 0.00 0.00 4AKE -ATOM 1431 HA ASP 4 94 6.178 22.967 2.922 0.00 0.00 4AKE -ATOM 1432 CB ASP 4 94 7.329 21.735 1.600 0.00 0.00 4AKE -ATOM 1433 HB1 ASP 4 94 7.624 22.521 0.874 0.00 0.00 4AKE -ATOM 1434 HB2 ASP 4 94 7.231 20.771 1.065 0.00 0.00 4AKE -ATOM 1435 CG ASP 4 94 8.453 21.603 2.619 0.00 0.00 4AKE -ATOM 1436 OD1 ASP 4 94 8.362 22.230 3.711 0.00 0.00 4AKE -ATOM 1437 OD2 ASP 4 94 9.425 20.860 2.334 0.00 0.00 4AKE -ATOM 1438 C ASP 4 94 4.888 22.537 1.327 0.00 0.00 4AKE -ATOM 1439 O ASP 4 94 4.505 23.703 1.267 0.00 0.00 4AKE -ATOM 1440 N ALA 4 95 4.230 21.578 0.644 0.00 0.00 4AKE -ATOM 1441 HN ALA 4 95 4.596 20.646 0.650 0.00 0.00 4AKE -ATOM 1442 CA ALA 4 95 3.082 21.840 -0.208 0.00 0.00 4AKE -ATOM 1443 HA ALA 4 95 3.425 22.501 -0.995 0.00 0.00 4AKE -ATOM 1444 CB ALA 4 95 2.610 20.513 -0.825 0.00 0.00 4AKE -ATOM 1445 HB1 ALA 4 95 2.256 19.824 -0.029 0.00 0.00 4AKE -ATOM 1446 HB2 ALA 4 95 3.469 20.035 -1.345 0.00 0.00 4AKE -ATOM 1447 HB3 ALA 4 95 1.797 20.683 -1.558 0.00 0.00 4AKE -ATOM 1448 C ALA 4 95 1.864 22.511 0.446 0.00 0.00 4AKE -ATOM 1449 O ALA 4 95 1.031 23.113 -0.240 0.00 0.00 4AKE -ATOM 1450 N MET 4 96 1.710 22.422 1.785 0.00 0.00 4AKE -ATOM 1451 HN MET 4 96 2.369 21.885 2.316 0.00 0.00 4AKE -ATOM 1452 CA MET 4 96 0.747 23.217 2.535 0.00 0.00 4AKE -ATOM 1453 HA MET 4 96 -0.193 23.227 2.003 0.00 0.00 4AKE -ATOM 1454 CB MET 4 96 0.518 22.698 3.975 0.00 0.00 4AKE -ATOM 1455 HB1 MET 4 96 -0.079 23.458 4.530 0.00 0.00 4AKE -ATOM 1456 HB2 MET 4 96 1.497 22.606 4.493 0.00 0.00 4AKE -ATOM 1457 CG MET 4 96 -0.222 21.358 4.067 0.00 0.00 4AKE -ATOM 1458 HG1 MET 4 96 0.361 20.603 3.492 0.00 0.00 4AKE -ATOM 1459 HG2 MET 4 96 -1.213 21.458 3.574 0.00 0.00 4AKE -ATOM 1460 SD MET 4 96 -0.437 20.763 5.774 0.00 0.00 4AKE -ATOM 1461 CE MET 4 96 -1.370 22.157 6.472 0.00 0.00 4AKE -ATOM 1462 HE1 MET 4 96 -2.272 22.374 5.865 0.00 0.00 4AKE -ATOM 1463 HE2 MET 4 96 -0.749 23.078 6.514 0.00 0.00 4AKE -ATOM 1464 HE3 MET 4 96 -1.698 21.933 7.508 0.00 0.00 4AKE -ATOM 1465 C MET 4 96 1.189 24.663 2.681 0.00 0.00 4AKE -ATOM 1466 O MET 4 96 0.361 25.572 2.611 0.00 0.00 4AKE -ATOM 1467 N LYS 4 97 2.501 24.899 2.895 0.00 0.00 4AKE -ATOM 1468 HN LYS 4 97 3.155 24.137 2.856 0.00 0.00 4AKE -ATOM 1469 CA LYS 4 97 3.094 26.210 3.086 0.00 0.00 4AKE -ATOM 1470 HA LYS 4 97 2.607 26.658 3.939 0.00 0.00 4AKE -ATOM 1471 CB LYS 4 97 4.619 26.150 3.361 0.00 0.00 4AKE -ATOM 1472 HB1 LYS 4 97 4.990 27.183 3.533 0.00 0.00 4AKE -ATOM 1473 HB2 LYS 4 97 5.155 25.760 2.463 0.00 0.00 4AKE -ATOM 1474 CG LYS 4 97 5.018 25.268 4.551 0.00 0.00 4AKE -ATOM 1475 HG1 LYS 4 97 5.259 24.251 4.165 0.00 0.00 4AKE -ATOM 1476 HG2 LYS 4 97 4.170 25.134 5.256 0.00 0.00 4AKE -ATOM 1477 CD LYS 4 97 6.244 25.810 5.305 0.00 0.00 4AKE -ATOM 1478 HD1 LYS 4 97 6.982 26.222 4.582 0.00 0.00 4AKE -ATOM 1479 HD2 LYS 4 97 6.737 24.948 5.807 0.00 0.00 4AKE -ATOM 1480 CE LYS 4 97 5.847 26.827 6.371 0.00 0.00 4AKE -ATOM 1481 HE1 LYS 4 97 4.940 26.462 6.907 0.00 0.00 4AKE -ATOM 1482 HE2 LYS 4 97 5.623 27.816 5.917 0.00 0.00 4AKE -ATOM 1483 NZ LYS 4 97 6.907 26.979 7.370 0.00 0.00 4AKE -ATOM 1484 HZ1 LYS 4 97 7.724 27.525 7.069 0.00 0.00 4AKE -ATOM 1485 HZ2 LYS 4 97 7.239 26.050 7.729 0.00 0.00 4AKE -ATOM 1486 HZ3 LYS 4 97 6.499 27.353 8.274 0.00 0.00 4AKE -ATOM 1487 C LYS 4 97 2.857 27.141 1.910 0.00 0.00 4AKE -ATOM 1488 O LYS 4 97 2.234 28.191 2.063 0.00 0.00 4AKE -ATOM 1489 N GLU 4 98 3.308 26.762 0.696 0.00 0.00 4AKE -ATOM 1490 HN GLU 4 98 3.863 25.930 0.578 0.00 0.00 4AKE -ATOM 1491 CA GLU 4 98 3.069 27.538 -0.511 0.00 0.00 4AKE -ATOM 1492 HA GLU 4 98 3.417 28.544 -0.325 0.00 0.00 4AKE -ATOM 1493 CB GLU 4 98 3.864 26.975 -1.711 0.00 0.00 4AKE -ATOM 1494 HB1 GLU 4 98 4.945 27.151 -1.505 0.00 0.00 4AKE -ATOM 1495 HB2 GLU 4 98 3.626 27.560 -2.627 0.00 0.00 4AKE -ATOM 1496 CG GLU 4 98 3.617 25.472 -2.005 0.00 0.00 4AKE -ATOM 1497 HG1 GLU 4 98 3.120 25.361 -2.989 0.00 0.00 4AKE -ATOM 1498 HG2 GLU 4 98 2.990 24.993 -1.230 0.00 0.00 4AKE -ATOM 1499 CD GLU 4 98 4.894 24.641 -2.079 0.00 0.00 4AKE -ATOM 1500 OE1 GLU 4 98 5.875 24.981 -1.379 0.00 0.00 4AKE -ATOM 1501 OE2 GLU 4 98 4.847 23.636 -2.838 0.00 0.00 4AKE -ATOM 1502 C GLU 4 98 1.599 27.665 -0.893 0.00 0.00 4AKE -ATOM 1503 O GLU 4 98 1.154 28.701 -1.379 0.00 0.00 4AKE -ATOM 1504 N ALA 4 99 0.773 26.630 -0.642 0.00 0.00 4AKE -ATOM 1505 HN ALA 4 99 1.149 25.784 -0.268 0.00 0.00 4AKE -ATOM 1506 CA ALA 4 99 -0.649 26.688 -0.915 0.00 0.00 4AKE -ATOM 1507 HA ALA 4 99 -0.788 27.207 -1.855 0.00 0.00 4AKE -ATOM 1508 CB ALA 4 99 -1.199 25.256 -1.071 0.00 0.00 4AKE -ATOM 1509 HB1 ALA 4 99 -1.119 24.704 -0.110 0.00 0.00 4AKE -ATOM 1510 HB2 ALA 4 99 -0.599 24.714 -1.832 0.00 0.00 4AKE -ATOM 1511 HB3 ALA 4 99 -2.262 25.278 -1.392 0.00 0.00 4AKE -ATOM 1512 C ALA 4 99 -1.464 27.470 0.124 0.00 0.00 4AKE -ATOM 1513 O ALA 4 99 -2.690 27.538 0.039 0.00 0.00 4AKE -ATOM 1514 N GLY 4 100 -0.810 28.098 1.126 0.00 0.00 4AKE -ATOM 1515 HN GLY 4 100 0.184 27.984 1.194 0.00 0.00 4AKE -ATOM 1516 CA GLY 4 100 -1.430 29.083 2.015 0.00 0.00 4AKE -ATOM 1517 HA1 GLY 4 100 -2.182 29.624 1.459 0.00 0.00 4AKE -ATOM 1518 HA2 GLY 4 100 -0.639 29.726 2.371 0.00 0.00 4AKE -ATOM 1519 C GLY 4 100 -2.109 28.502 3.227 0.00 0.00 4AKE -ATOM 1520 O GLY 4 100 -2.674 29.204 4.066 0.00 0.00 4AKE -ATOM 1521 N ILE 4 101 -2.085 27.173 3.364 0.00 0.00 4AKE -ATOM 1522 HN ILE 4 101 -1.552 26.634 2.709 0.00 0.00 4AKE -ATOM 1523 CA ILE 4 101 -2.828 26.455 4.378 0.00 0.00 4AKE -ATOM 1524 HA ILE 4 101 -3.741 26.995 4.588 0.00 0.00 4AKE -ATOM 1525 CB ILE 4 101 -3.206 25.053 3.906 0.00 0.00 4AKE -ATOM 1526 HB ILE 4 101 -2.265 24.463 3.795 0.00 0.00 4AKE -ATOM 1527 CG2 ILE 4 101 -4.118 24.379 4.950 0.00 0.00 4AKE -ATOM 1528 HG21 ILE 4 101 -5.064 24.951 5.053 0.00 0.00 4AKE -ATOM 1529 HG22 ILE 4 101 -3.628 24.309 5.943 0.00 0.00 4AKE -ATOM 1530 HG23 ILE 4 101 -4.377 23.349 4.623 0.00 0.00 4AKE -ATOM 1531 CG1 ILE 4 101 -3.919 25.046 2.530 0.00 0.00 4AKE -ATOM 1532 HG11 ILE 4 101 -3.609 25.911 1.903 0.00 0.00 4AKE -ATOM 1533 HG12 ILE 4 101 -5.017 25.141 2.682 0.00 0.00 4AKE -ATOM 1534 CD ILE 4 101 -3.612 23.765 1.746 0.00 0.00 4AKE -ATOM 1535 HD1 ILE 4 101 -3.918 22.865 2.320 0.00 0.00 4AKE -ATOM 1536 HD2 ILE 4 101 -2.520 23.700 1.545 0.00 0.00 4AKE -ATOM 1537 HD3 ILE 4 101 -4.148 23.767 0.772 0.00 0.00 4AKE -ATOM 1538 C ILE 4 101 -2.008 26.378 5.665 0.00 0.00 4AKE -ATOM 1539 O ILE 4 101 -1.077 25.590 5.807 0.00 0.00 4AKE -ATOM 1540 N ASN 4 102 -2.319 27.223 6.663 0.00 0.00 4AKE -ATOM 1541 HN ASN 4 102 -3.045 27.887 6.530 0.00 0.00 4AKE -ATOM 1542 CA ASN 4 102 -1.648 27.216 7.956 0.00 0.00 4AKE -ATOM 1543 HA ASN 4 102 -0.822 26.514 7.957 0.00 0.00 4AKE -ATOM 1544 CB ASN 4 102 -1.140 28.642 8.312 0.00 0.00 4AKE -ATOM 1545 HB1 ASN 4 102 -1.143 28.815 9.411 0.00 0.00 4AKE -ATOM 1546 HB2 ASN 4 102 -1.789 29.408 7.840 0.00 0.00 4AKE -ATOM 1547 CG ASN 4 102 0.299 28.892 7.849 0.00 0.00 4AKE -ATOM 1548 OD1 ASN 4 102 1.031 29.666 8.453 0.00 0.00 4AKE -ATOM 1549 ND2 ASN 4 102 0.738 28.237 6.750 0.00 0.00 4AKE -ATOM 1550 HD21 ASN 4 102 1.683 28.404 6.487 0.00 0.00 4AKE -ATOM 1551 HD22 ASN 4 102 0.147 27.599 6.265 0.00 0.00 4AKE -ATOM 1552 C ASN 4 102 -2.596 26.686 9.019 0.00 0.00 4AKE -ATOM 1553 O ASN 4 102 -3.814 26.825 8.896 0.00 0.00 4AKE -ATOM 1554 N VAL 4 103 -2.061 26.032 10.070 0.00 0.00 4AKE -ATOM 1555 HN VAL 4 103 -1.076 25.978 10.209 0.00 0.00 4AKE -ATOM 1556 CA VAL 4 103 -2.856 25.379 11.100 0.00 0.00 4AKE -ATOM 1557 HA VAL 4 103 -3.900 25.500 10.867 0.00 0.00 4AKE -ATOM 1558 CB VAL 4 103 -2.597 23.882 11.236 0.00 0.00 4AKE -ATOM 1559 HB VAL 4 103 -3.176 23.487 12.109 0.00 0.00 4AKE -ATOM 1560 CG1 VAL 4 103 -3.116 23.178 9.972 0.00 0.00 4AKE -ATOM 1561 HG11 VAL 4 103 -2.476 23.428 9.100 0.00 0.00 4AKE -ATOM 1562 HG12 VAL 4 103 -4.158 23.477 9.750 0.00 0.00 4AKE -ATOM 1563 HG13 VAL 4 103 -3.096 22.082 10.122 0.00 0.00 4AKE -ATOM 1564 CG2 VAL 4 103 -1.105 23.567 11.475 0.00 0.00 4AKE -ATOM 1565 HG21 VAL 4 103 -0.560 24.422 11.922 0.00 0.00 4AKE -ATOM 1566 HG22 VAL 4 103 -0.596 23.291 10.530 0.00 0.00 4AKE -ATOM 1567 HG23 VAL 4 103 -1.014 22.714 12.183 0.00 0.00 4AKE -ATOM 1568 C VAL 4 103 -2.687 25.995 12.469 0.00 0.00 4AKE -ATOM 1569 O VAL 4 103 -1.625 26.481 12.846 0.00 0.00 4AKE -ATOM 1570 N ASP 4 104 -3.762 25.934 13.268 0.00 0.00 4AKE -ATOM 1571 HN ASP 4 104 -4.609 25.500 12.977 0.00 0.00 4AKE -ATOM 1572 CA ASP 4 104 -3.821 26.479 14.599 0.00 0.00 4AKE -ATOM 1573 HA ASP 4 104 -3.236 27.391 14.640 0.00 0.00 4AKE -ATOM 1574 CB ASP 4 104 -5.305 26.784 14.958 0.00 0.00 4AKE -ATOM 1575 HB1 ASP 4 104 -5.347 27.391 15.885 0.00 0.00 4AKE -ATOM 1576 HB2 ASP 4 104 -5.857 25.836 15.120 0.00 0.00 4AKE -ATOM 1577 CG ASP 4 104 -6.013 27.554 13.852 0.00 0.00 4AKE -ATOM 1578 OD1 ASP 4 104 -5.648 28.711 13.559 0.00 0.00 4AKE -ATOM 1579 OD2 ASP 4 104 -6.962 26.975 13.250 0.00 0.00 4AKE -ATOM 1580 C ASP 4 104 -3.199 25.486 15.588 0.00 0.00 4AKE -ATOM 1581 O ASP 4 104 -2.482 25.866 16.509 0.00 0.00 4AKE -ATOM 1582 N TYR 4 105 -3.446 24.169 15.394 0.00 0.00 4AKE -ATOM 1583 HN TYR 4 105 -4.028 23.878 14.636 0.00 0.00 4AKE -ATOM 1584 CA TYR 4 105 -2.885 23.120 16.233 0.00 0.00 4AKE -ATOM 1585 HA TYR 4 105 -2.133 23.540 16.884 0.00 0.00 4AKE -ATOM 1586 CB TYR 4 105 -3.966 22.409 17.086 0.00 0.00 4AKE -ATOM 1587 HB1 TYR 4 105 -3.551 21.513 17.598 0.00 0.00 4AKE -ATOM 1588 HB2 TYR 4 105 -4.798 22.083 16.436 0.00 0.00 4AKE -ATOM 1589 CG TYR 4 105 -4.504 23.315 18.148 0.00 0.00 4AKE -ATOM 1590 CD1 TYR 4 105 -3.899 23.323 19.413 0.00 0.00 4AKE -ATOM 1591 HD1 TYR 4 105 -3.044 22.688 19.598 0.00 0.00 4AKE -ATOM 1592 CE1 TYR 4 105 -4.404 24.136 20.435 0.00 0.00 4AKE -ATOM 1593 HE1 TYR 4 105 -3.953 24.118 21.414 0.00 0.00 4AKE -ATOM 1594 CZ TYR 4 105 -5.506 24.960 20.192 0.00 0.00 4AKE -ATOM 1595 OH TYR 4 105 -6.013 25.737 21.251 0.00 0.00 4AKE -ATOM 1596 HH TYR 4 105 -6.250 25.116 21.959 0.00 0.00 4AKE -ATOM 1597 CD2 TYR 4 105 -5.620 24.136 17.913 0.00 0.00 4AKE -ATOM 1598 HD2 TYR 4 105 -6.095 24.122 16.943 0.00 0.00 4AKE -ATOM 1599 CE2 TYR 4 105 -6.113 24.967 18.930 0.00 0.00 4AKE -ATOM 1600 HE2 TYR 4 105 -6.976 25.591 18.751 0.00 0.00 4AKE -ATOM 1601 C TYR 4 105 -2.198 22.010 15.449 0.00 0.00 4AKE -ATOM 1602 O TYR 4 105 -2.620 21.593 14.371 0.00 0.00 4AKE -ATOM 1603 N VAL 4 106 -1.137 21.445 16.049 0.00 0.00 4AKE -ATOM 1604 HN VAL 4 106 -0.750 21.870 16.873 0.00 0.00 4AKE -ATOM 1605 CA VAL 4 106 -0.545 20.183 15.647 0.00 0.00 4AKE -ATOM 1606 HA VAL 4 106 -1.127 19.730 14.857 0.00 0.00 4AKE -ATOM 1607 CB VAL 4 106 0.901 20.325 15.192 0.00 0.00 4AKE -ATOM 1608 HB VAL 4 106 1.541 20.608 16.061 0.00 0.00 4AKE -ATOM 1609 CG1 VAL 4 106 1.398 18.993 14.598 0.00 0.00 4AKE -ATOM 1610 HG11 VAL 4 106 0.773 18.696 13.729 0.00 0.00 4AKE -ATOM 1611 HG12 VAL 4 106 1.379 18.177 15.352 0.00 0.00 4AKE -ATOM 1612 HG13 VAL 4 106 2.445 19.103 14.247 0.00 0.00 4AKE -ATOM 1613 CG2 VAL 4 106 0.989 21.445 14.142 0.00 0.00 4AKE -ATOM 1614 HG21 VAL 4 106 0.685 22.419 14.578 0.00 0.00 4AKE -ATOM 1615 HG22 VAL 4 106 0.330 21.226 13.277 0.00 0.00 4AKE -ATOM 1616 HG23 VAL 4 106 2.025 21.559 13.774 0.00 0.00 4AKE -ATOM 1617 C VAL 4 106 -0.600 19.274 16.858 0.00 0.00 4AKE -ATOM 1618 O VAL 4 106 -0.082 19.615 17.921 0.00 0.00 4AKE -ATOM 1619 N LEU 4 107 -1.270 18.111 16.748 0.00 0.00 4AKE -ATOM 1620 HN LEU 4 107 -1.695 17.837 15.881 0.00 0.00 4AKE -ATOM 1621 CA LEU 4 107 -1.450 17.215 17.878 0.00 0.00 4AKE -ATOM 1622 HA LEU 4 107 -0.990 17.634 18.759 0.00 0.00 4AKE -ATOM 1623 CB LEU 4 107 -2.949 17.008 18.204 0.00 0.00 4AKE -ATOM 1624 HB1 LEU 4 107 -3.053 16.318 19.071 0.00 0.00 4AKE -ATOM 1625 HB2 LEU 4 107 -3.437 16.533 17.326 0.00 0.00 4AKE -ATOM 1626 CG LEU 4 107 -3.692 18.323 18.527 0.00 0.00 4AKE -ATOM 1627 HG LEU 4 107 -3.488 19.050 17.705 0.00 0.00 4AKE -ATOM 1628 CD1 LEU 4 107 -5.205 18.101 18.569 0.00 0.00 4AKE -ATOM 1629 HD11 LEU 4 107 -5.480 17.568 19.495 0.00 0.00 4AKE -ATOM 1630 HD12 LEU 4 107 -5.543 17.504 17.697 0.00 0.00 4AKE -ATOM 1631 HD13 LEU 4 107 -5.736 19.074 18.557 0.00 0.00 4AKE -ATOM 1632 CD2 LEU 4 107 -3.225 18.952 19.848 0.00 0.00 4AKE -ATOM 1633 HD21 LEU 4 107 -2.143 19.196 19.806 0.00 0.00 4AKE -ATOM 1634 HD22 LEU 4 107 -3.398 18.253 20.694 0.00 0.00 4AKE -ATOM 1635 HD23 LEU 4 107 -3.786 19.890 20.049 0.00 0.00 4AKE -ATOM 1636 C LEU 4 107 -0.750 15.889 17.634 0.00 0.00 4AKE -ATOM 1637 O LEU 4 107 -1.104 15.117 16.739 0.00 0.00 4AKE -ATOM 1638 N GLU 4 108 0.287 15.608 18.439 0.00 0.00 4AKE -ATOM 1639 HN GLU 4 108 0.546 16.261 19.159 0.00 0.00 4AKE -ATOM 1640 CA GLU 4 108 1.113 14.422 18.347 0.00 0.00 4AKE -ATOM 1641 HA GLU 4 108 1.096 14.049 17.333 0.00 0.00 4AKE -ATOM 1642 CB GLU 4 108 2.565 14.764 18.743 0.00 0.00 4AKE -ATOM 1643 HB1 GLU 4 108 2.616 14.928 19.841 0.00 0.00 4AKE -ATOM 1644 HB2 GLU 4 108 2.836 15.734 18.270 0.00 0.00 4AKE -ATOM 1645 CG GLU 4 108 3.636 13.717 18.342 0.00 0.00 4AKE -ATOM 1646 HG1 GLU 4 108 3.857 13.804 17.259 0.00 0.00 4AKE -ATOM 1647 HG2 GLU 4 108 3.305 12.684 18.566 0.00 0.00 4AKE -ATOM 1648 CD GLU 4 108 4.938 13.954 19.104 0.00 0.00 4AKE -ATOM 1649 OE1 GLU 4 108 5.414 15.117 19.096 0.00 0.00 4AKE -ATOM 1650 OE2 GLU 4 108 5.467 12.999 19.717 0.00 0.00 4AKE -ATOM 1651 C GLU 4 108 0.598 13.336 19.274 0.00 0.00 4AKE -ATOM 1652 O GLU 4 108 0.401 13.554 20.467 0.00 0.00 4AKE -ATOM 1653 N PHE 4 109 0.333 12.130 18.749 0.00 0.00 4AKE -ATOM 1654 HN PHE 4 109 0.449 11.983 17.767 0.00 0.00 4AKE -ATOM 1655 CA PHE 4 109 -0.165 11.020 19.541 0.00 0.00 4AKE -ATOM 1656 HA PHE 4 109 -0.510 11.363 20.509 0.00 0.00 4AKE -ATOM 1657 CB PHE 4 109 -1.327 10.268 18.826 0.00 0.00 4AKE -ATOM 1658 HB1 PHE 4 109 -1.575 9.339 19.386 0.00 0.00 4AKE -ATOM 1659 HB2 PHE 4 109 -1.029 10.006 17.791 0.00 0.00 4AKE -ATOM 1660 CG PHE 4 109 -2.565 11.122 18.760 0.00 0.00 4AKE -ATOM 1661 CD1 PHE 4 109 -2.624 12.251 17.925 0.00 0.00 4AKE -ATOM 1662 HD1 PHE 4 109 -1.789 12.511 17.294 0.00 0.00 4AKE -ATOM 1663 CE1 PHE 4 109 -3.728 13.104 17.947 0.00 0.00 4AKE -ATOM 1664 HE1 PHE 4 109 -3.702 14.003 17.350 0.00 0.00 4AKE -ATOM 1665 CZ PHE 4 109 -4.818 12.816 18.771 0.00 0.00 4AKE -ATOM 1666 HZ PHE 4 109 -5.668 13.482 18.795 0.00 0.00 4AKE -ATOM 1667 CD2 PHE 4 109 -3.669 10.833 19.577 0.00 0.00 4AKE -ATOM 1668 HD2 PHE 4 109 -3.641 9.979 20.240 0.00 0.00 4AKE -ATOM 1669 CE2 PHE 4 109 -4.785 11.679 19.587 0.00 0.00 4AKE -ATOM 1670 HE2 PHE 4 109 -5.595 11.478 20.263 0.00 0.00 4AKE -ATOM 1671 C PHE 4 109 0.979 10.061 19.807 0.00 0.00 4AKE -ATOM 1672 O PHE 4 109 1.311 9.234 18.952 0.00 0.00 4AKE -ATOM 1673 N ASP 4 110 1.596 10.162 21.000 0.00 0.00 4AKE -ATOM 1674 HN ASP 4 110 1.279 10.810 21.698 0.00 0.00 4AKE -ATOM 1675 CA ASP 4 110 2.755 9.391 21.403 0.00 0.00 4AKE -ATOM 1676 HA ASP 4 110 3.407 9.272 20.546 0.00 0.00 4AKE -ATOM 1677 CB ASP 4 110 3.507 10.170 22.512 0.00 0.00 4AKE -ATOM 1678 HB1 ASP 4 110 2.925 10.198 23.453 0.00 0.00 4AKE -ATOM 1679 HB2 ASP 4 110 3.617 11.210 22.136 0.00 0.00 4AKE -ATOM 1680 CG ASP 4 110 4.923 9.680 22.805 0.00 0.00 4AKE -ATOM 1681 OD1 ASP 4 110 5.624 9.279 21.853 0.00 0.00 4AKE -ATOM 1682 OD2 ASP 4 110 5.386 9.864 23.967 0.00 0.00 4AKE -ATOM 1683 C ASP 4 110 2.310 8.017 21.870 0.00 0.00 4AKE -ATOM 1684 O ASP 4 110 1.513 7.865 22.797 0.00 0.00 4AKE -ATOM 1685 N VAL 4 111 2.763 6.970 21.169 0.00 0.00 4AKE -ATOM 1686 HN VAL 4 111 3.455 7.110 20.462 0.00 0.00 4AKE -ATOM 1687 CA VAL 4 111 2.450 5.595 21.487 0.00 0.00 4AKE -ATOM 1688 HA VAL 4 111 2.179 5.538 22.528 0.00 0.00 4AKE -ATOM 1689 CB VAL 4 111 1.322 5.006 20.630 0.00 0.00 4AKE -ATOM 1690 HB VAL 4 111 1.556 5.181 19.554 0.00 0.00 4AKE -ATOM 1691 CG1 VAL 4 111 1.153 3.491 20.874 0.00 0.00 4AKE -ATOM 1692 HG11 VAL 4 111 1.046 3.282 21.959 0.00 0.00 4AKE -ATOM 1693 HG12 VAL 4 111 2.037 2.932 20.496 0.00 0.00 4AKE -ATOM 1694 HG13 VAL 4 111 0.260 3.107 20.344 0.00 0.00 4AKE -ATOM 1695 CG2 VAL 4 111 0.009 5.711 20.994 0.00 0.00 4AKE -ATOM 1696 HG21 VAL 4 111 0.048 6.788 20.723 0.00 0.00 4AKE -ATOM 1697 HG22 VAL 4 111 -0.147 5.638 22.092 0.00 0.00 4AKE -ATOM 1698 HG23 VAL 4 111 -0.851 5.243 20.484 0.00 0.00 4AKE -ATOM 1699 C VAL 4 111 3.726 4.822 21.224 0.00 0.00 4AKE -ATOM 1700 O VAL 4 111 4.275 5.002 20.137 0.00 0.00 4AKE -ATOM 1701 N PRO 4 112 4.234 3.978 22.117 0.00 0.00 4AKE -ATOM 1702 CD PRO 4 112 3.819 3.897 23.516 0.00 0.00 4AKE -ATOM 1703 HD1 PRO 4 112 2.716 3.884 23.615 0.00 0.00 4AKE -ATOM 1704 HD2 PRO 4 112 4.251 4.762 24.071 0.00 0.00 4AKE -ATOM 1705 CA PRO 4 112 5.399 3.144 21.838 0.00 0.00 4AKE -ATOM 1706 HA PRO 4 112 6.199 3.763 21.457 0.00 0.00 4AKE -ATOM 1707 CB PRO 4 112 5.728 2.531 23.218 0.00 0.00 4AKE -ATOM 1708 HB1 PRO 4 112 6.487 3.166 23.724 0.00 0.00 4AKE -ATOM 1709 HB2 PRO 4 112 6.126 1.499 23.150 0.00 0.00 4AKE -ATOM 1710 CG PRO 4 112 4.414 2.586 23.998 0.00 0.00 4AKE -ATOM 1711 HG1 PRO 4 112 3.764 1.748 23.663 0.00 0.00 4AKE -ATOM 1712 HG2 PRO 4 112 4.552 2.542 25.096 0.00 0.00 4AKE -ATOM 1713 C PRO 4 112 5.126 2.066 20.790 0.00 0.00 4AKE -ATOM 1714 O PRO 4 112 4.028 1.495 20.756 0.00 0.00 4AKE -ATOM 1715 N ASP 4 113 6.132 1.774 19.944 0.00 0.00 4AKE -ATOM 1716 HN ASP 4 113 6.973 2.309 19.974 0.00 0.00 4AKE -ATOM 1717 CA ASP 4 113 6.161 0.796 18.871 0.00 0.00 4AKE -ATOM 1718 HA ASP 4 113 5.553 1.175 18.062 0.00 0.00 4AKE -ATOM 1719 CB ASP 4 113 7.621 0.623 18.387 0.00 0.00 4AKE -ATOM 1720 HB1 ASP 4 113 7.751 -0.334 17.842 0.00 0.00 4AKE -ATOM 1721 HB2 ASP 4 113 8.318 0.632 19.250 0.00 0.00 4AKE -ATOM 1722 CG ASP 4 113 8.048 1.714 17.421 0.00 0.00 4AKE -ATOM 1723 OD1 ASP 4 113 7.313 2.722 17.255 0.00 0.00 4AKE -ATOM 1724 OD2 ASP 4 113 9.134 1.516 16.823 0.00 0.00 4AKE -ATOM 1725 C ASP 4 113 5.605 -0.581 19.226 0.00 0.00 4AKE -ATOM 1726 O ASP 4 113 4.849 -1.194 18.464 0.00 0.00 4AKE -ATOM 1727 N GLU 4 114 5.930 -1.100 20.426 0.00 0.00 4AKE -ATOM 1728 HN GLU 4 114 6.560 -0.590 21.043 0.00 0.00 4AKE -ATOM 1729 CA GLU 4 114 5.510 -2.390 20.938 0.00 0.00 4AKE -ATOM 1730 HA GLU 4 114 5.936 -3.146 20.296 0.00 0.00 4AKE -ATOM 1731 CB GLU 4 114 6.040 -2.595 22.383 0.00 0.00 4AKE -ATOM 1732 HB1 GLU 4 114 5.670 -3.574 22.760 0.00 0.00 4AKE -ATOM 1733 HB2 GLU 4 114 5.633 -1.798 23.046 0.00 0.00 4AKE -ATOM 1734 CG GLU 4 114 7.589 -2.613 22.519 0.00 0.00 4AKE -ATOM 1735 HG1 GLU 4 114 8.054 -3.158 21.675 0.00 0.00 4AKE -ATOM 1736 HG2 GLU 4 114 7.867 -3.124 23.464 0.00 0.00 4AKE -ATOM 1737 CD GLU 4 114 8.254 -1.239 22.600 0.00 0.00 4AKE -ATOM 1738 OE1 GLU 4 114 7.539 -0.217 22.458 0.00 0.00 4AKE -ATOM 1739 OE2 GLU 4 114 9.487 -1.221 22.834 0.00 0.00 4AKE -ATOM 1740 C GLU 4 114 3.997 -2.600 20.939 0.00 0.00 4AKE -ATOM 1741 O GLU 4 114 3.489 -3.705 20.757 0.00 0.00 4AKE -ATOM 1742 N LEU 4 115 3.221 -1.515 21.117 0.00 0.00 4AKE -ATOM 1743 HN LEU 4 115 3.672 -0.622 21.204 0.00 0.00 4AKE -ATOM 1744 CA LEU 4 115 1.772 -1.551 21.171 0.00 0.00 4AKE -ATOM 1745 HA LEU 4 115 1.453 -2.457 21.669 0.00 0.00 4AKE -ATOM 1746 CB LEU 4 115 1.244 -0.313 21.949 0.00 0.00 4AKE -ATOM 1747 HB1 LEU 4 115 0.226 -0.042 21.594 0.00 0.00 4AKE -ATOM 1748 HB2 LEU 4 115 1.911 0.547 21.717 0.00 0.00 4AKE -ATOM 1749 CG LEU 4 115 1.146 -0.471 23.483 0.00 0.00 4AKE -ATOM 1750 HG LEU 4 115 0.346 -1.219 23.702 0.00 0.00 4AKE -ATOM 1751 CD1 LEU 4 115 2.437 -0.977 24.145 0.00 0.00 4AKE -ATOM 1752 HD11 LEU 4 115 3.303 -0.348 23.850 0.00 0.00 4AKE -ATOM 1753 HD12 LEU 4 115 2.655 -2.023 23.839 0.00 0.00 4AKE -ATOM 1754 HD13 LEU 4 115 2.347 -0.954 25.251 0.00 0.00 4AKE -ATOM 1755 CD2 LEU 4 115 0.732 0.874 24.098 0.00 0.00 4AKE -ATOM 1756 HD21 LEU 4 115 -0.228 1.226 23.671 0.00 0.00 4AKE -ATOM 1757 HD22 LEU 4 115 1.511 1.636 23.882 0.00 0.00 4AKE -ATOM 1758 HD23 LEU 4 115 0.630 0.786 25.201 0.00 0.00 4AKE -ATOM 1759 C LEU 4 115 1.119 -1.564 19.790 0.00 0.00 4AKE -ATOM 1760 O LEU 4 115 -0.084 -1.799 19.663 0.00 0.00 4AKE -ATOM 1761 N ILE 4 116 1.866 -1.283 18.707 0.00 0.00 4AKE -ATOM 1762 HN ILE 4 116 2.859 -1.142 18.802 0.00 0.00 4AKE -ATOM 1763 CA ILE 4 116 1.286 -1.028 17.397 0.00 0.00 4AKE -ATOM 1764 HA ILE 4 116 0.467 -0.339 17.538 0.00 0.00 4AKE -ATOM 1765 CB ILE 4 116 2.287 -0.362 16.460 0.00 0.00 4AKE -ATOM 1766 HB ILE 4 116 3.190 -1.015 16.370 0.00 0.00 4AKE -ATOM 1767 CG2 ILE 4 116 1.679 -0.206 15.051 0.00 0.00 4AKE -ATOM 1768 HG21 ILE 4 116 0.650 0.197 15.135 0.00 0.00 4AKE -ATOM 1769 HG22 ILE 4 116 1.628 -1.181 14.532 0.00 0.00 4AKE -ATOM 1770 HG23 ILE 4 116 2.296 0.488 14.442 0.00 0.00 4AKE -ATOM 1771 CG1 ILE 4 116 2.784 1.003 17.006 0.00 0.00 4AKE -ATOM 1772 HG11 ILE 4 116 3.431 1.469 16.227 0.00 0.00 4AKE -ATOM 1773 HG12 ILE 4 116 3.446 0.823 17.883 0.00 0.00 4AKE -ATOM 1774 CD ILE 4 116 1.712 2.015 17.431 0.00 0.00 4AKE -ATOM 1775 HD1 ILE 4 116 1.365 1.783 18.460 0.00 0.00 4AKE -ATOM 1776 HD2 ILE 4 116 0.849 2.004 16.740 0.00 0.00 4AKE -ATOM 1777 HD3 ILE 4 116 2.160 3.034 17.445 0.00 0.00 4AKE -ATOM 1778 C ILE 4 116 0.655 -2.245 16.727 0.00 0.00 4AKE -ATOM 1779 O ILE 4 116 -0.462 -2.164 16.209 0.00 0.00 4AKE -ATOM 1780 N VAL 4 117 1.336 -3.411 16.714 0.00 0.00 4AKE -ATOM 1781 HN VAL 4 117 2.219 -3.458 17.175 0.00 0.00 4AKE -ATOM 1782 CA VAL 4 117 0.853 -4.618 16.042 0.00 0.00 4AKE -ATOM 1783 HA VAL 4 117 0.654 -4.350 15.014 0.00 0.00 4AKE -ATOM 1784 CB VAL 4 117 1.892 -5.740 16.014 0.00 0.00 4AKE -ATOM 1785 HB VAL 4 117 2.191 -6.001 17.057 0.00 0.00 4AKE -ATOM 1786 CG1 VAL 4 117 1.329 -7.003 15.325 0.00 0.00 4AKE -ATOM 1787 HG11 VAL 4 117 0.939 -6.764 14.315 0.00 0.00 4AKE -ATOM 1788 HG12 VAL 4 117 0.509 -7.461 15.919 0.00 0.00 4AKE -ATOM 1789 HG13 VAL 4 117 2.120 -7.776 15.218 0.00 0.00 4AKE -ATOM 1790 CG2 VAL 4 117 3.135 -5.253 15.238 0.00 0.00 4AKE -ATOM 1791 HG21 VAL 4 117 3.600 -4.370 15.724 0.00 0.00 4AKE -ATOM 1792 HG22 VAL 4 117 2.857 -4.984 14.196 0.00 0.00 4AKE -ATOM 1793 HG23 VAL 4 117 3.888 -6.066 15.197 0.00 0.00 4AKE -ATOM 1794 C VAL 4 117 -0.486 -5.102 16.592 0.00 0.00 4AKE -ATOM 1795 O VAL 4 117 -1.471 -5.149 15.853 0.00 0.00 4AKE -ATOM 1796 N ASP 4 118 -0.586 -5.402 17.908 0.00 0.00 4AKE -ATOM 1797 HN ASP 4 118 0.216 -5.400 18.500 0.00 0.00 4AKE -ATOM 1798 CA ASP 4 118 -1.824 -5.834 18.541 0.00 0.00 4AKE -ATOM 1799 HA ASP 4 118 -2.144 -6.726 18.022 0.00 0.00 4AKE -ATOM 1800 CB ASP 4 118 -1.627 -6.137 20.048 0.00 0.00 4AKE -ATOM 1801 HB1 ASP 4 118 -2.568 -5.973 20.614 0.00 0.00 4AKE -ATOM 1802 HB2 ASP 4 118 -0.832 -5.509 20.493 0.00 0.00 4AKE -ATOM 1803 CG ASP 4 118 -1.337 -7.604 20.293 0.00 0.00 4AKE -ATOM 1804 OD1 ASP 4 118 -2.060 -8.444 19.696 0.00 0.00 4AKE -ATOM 1805 OD2 ASP 4 118 -0.536 -7.876 21.214 0.00 0.00 4AKE -ATOM 1806 C ASP 4 118 -2.992 -4.857 18.411 0.00 0.00 4AKE -ATOM 1807 O ASP 4 118 -4.146 -5.274 18.320 0.00 0.00 4AKE -ATOM 1808 N ARG 4 119 -2.717 -3.534 18.377 0.00 0.00 4AKE -ATOM 1809 HN ARG 4 119 -1.770 -3.233 18.475 0.00 0.00 4AKE -ATOM 1810 CA ARG 4 119 -3.721 -2.515 18.114 0.00 0.00 4AKE -ATOM 1811 HA ARG 4 119 -4.544 -2.657 18.794 0.00 0.00 4AKE -ATOM 1812 CB ARG 4 119 -3.148 -1.091 18.291 0.00 0.00 4AKE -ATOM 1813 HB1 ARG 4 119 -3.779 -0.363 17.728 0.00 0.00 4AKE -ATOM 1814 HB2 ARG 4 119 -2.124 -1.056 17.855 0.00 0.00 4AKE -ATOM 1815 CG ARG 4 119 -3.118 -0.596 19.744 0.00 0.00 4AKE -ATOM 1816 HG1 ARG 4 119 -2.376 -1.186 20.325 0.00 0.00 4AKE -ATOM 1817 HG2 ARG 4 119 -4.122 -0.760 20.197 0.00 0.00 4AKE -ATOM 1818 CD ARG 4 119 -2.772 0.891 19.777 0.00 0.00 4AKE -ATOM 1819 HD1 ARG 4 119 -3.516 1.443 19.154 0.00 0.00 4AKE -ATOM 1820 HD2 ARG 4 119 -1.745 1.068 19.382 0.00 0.00 4AKE -ATOM 1821 NE ARG 4 119 -2.861 1.348 21.194 0.00 0.00 4AKE -ATOM 1822 HE ARG 4 119 -2.769 0.686 21.927 0.00 0.00 4AKE -ATOM 1823 CZ ARG 4 119 -2.984 2.631 21.551 0.00 0.00 4AKE -ATOM 1824 NH1 ARG 4 119 -3.029 3.612 20.656 0.00 0.00 4AKE -ATOM 1825 HH11 ARG 4 119 -2.911 3.396 19.695 0.00 0.00 4AKE -ATOM 1826 HH12 ARG 4 119 -3.062 4.549 20.995 0.00 0.00 4AKE -ATOM 1827 NH2 ARG 4 119 -3.062 2.947 22.836 0.00 0.00 4AKE -ATOM 1828 HH21 ARG 4 119 -3.049 2.269 23.552 0.00 0.00 4AKE -ATOM 1829 HH22 ARG 4 119 -3.053 3.934 23.082 0.00 0.00 4AKE -ATOM 1830 C ARG 4 119 -4.285 -2.564 16.702 0.00 0.00 4AKE -ATOM 1831 O ARG 4 119 -5.451 -2.270 16.445 0.00 0.00 4AKE -ATOM 1832 N ILE 4 120 -3.447 -2.869 15.710 0.00 0.00 4AKE -ATOM 1833 HN ILE 4 120 -2.488 -3.089 15.904 0.00 0.00 4AKE -ATOM 1834 CA ILE 4 120 -3.888 -2.893 14.334 0.00 0.00 4AKE -ATOM 1835 HA ILE 4 120 -4.694 -2.183 14.214 0.00 0.00 4AKE -ATOM 1836 CB ILE 4 120 -2.792 -2.376 13.409 0.00 0.00 4AKE -ATOM 1837 HB ILE 4 120 -1.819 -2.846 13.682 0.00 0.00 4AKE -ATOM 1838 CG2 ILE 4 120 -3.147 -2.732 11.959 0.00 0.00 4AKE -ATOM 1839 HG21 ILE 4 120 -4.184 -2.414 11.729 0.00 0.00 4AKE -ATOM 1840 HG22 ILE 4 120 -3.076 -3.831 11.798 0.00 0.00 4AKE -ATOM 1841 HG23 ILE 4 120 -2.466 -2.253 11.239 0.00 0.00 4AKE -ATOM 1842 CG1 ILE 4 120 -2.692 -0.839 13.625 0.00 0.00 4AKE -ATOM 1843 HG11 ILE 4 120 -2.394 -0.658 14.685 0.00 0.00 4AKE -ATOM 1844 HG12 ILE 4 120 -3.707 -0.405 13.486 0.00 0.00 4AKE -ATOM 1845 CD ILE 4 120 -1.702 -0.107 12.712 0.00 0.00 4AKE -ATOM 1846 HD1 ILE 4 120 -1.972 -0.233 11.649 0.00 0.00 4AKE -ATOM 1847 HD2 ILE 4 120 -0.673 -0.495 12.884 0.00 0.00 4AKE -ATOM 1848 HD3 ILE 4 120 -1.702 0.973 12.950 0.00 0.00 4AKE -ATOM 1849 C ILE 4 120 -4.551 -4.219 13.963 0.00 0.00 4AKE -ATOM 1850 O ILE 4 120 -5.551 -4.229 13.248 0.00 0.00 4AKE -ATOM 1851 N VAL 4 121 -4.103 -5.379 14.481 0.00 0.00 4AKE -ATOM 1852 HN VAL 4 121 -3.282 -5.403 15.060 0.00 0.00 4AKE -ATOM 1853 CA VAL 4 121 -4.759 -6.658 14.185 0.00 0.00 4AKE -ATOM 1854 HA VAL 4 121 -4.890 -6.704 13.112 0.00 0.00 4AKE -ATOM 1855 CB VAL 4 121 -3.901 -7.865 14.570 0.00 0.00 4AKE -ATOM 1856 HB VAL 4 121 -4.384 -8.796 14.190 0.00 0.00 4AKE -ATOM 1857 CG1 VAL 4 121 -2.524 -7.751 13.884 0.00 0.00 4AKE -ATOM 1858 HG11 VAL 4 121 -1.962 -6.868 14.247 0.00 0.00 4AKE -ATOM 1859 HG12 VAL 4 121 -2.640 -7.671 12.784 0.00 0.00 4AKE -ATOM 1860 HG13 VAL 4 121 -1.911 -8.650 14.117 0.00 0.00 4AKE -ATOM 1861 CG2 VAL 4 121 -3.753 -7.991 16.098 0.00 0.00 4AKE -ATOM 1862 HG21 VAL 4 121 -4.656 -8.445 16.554 0.00 0.00 4AKE -ATOM 1863 HG22 VAL 4 121 -3.590 -6.997 16.557 0.00 0.00 4AKE -ATOM 1864 HG23 VAL 4 121 -2.879 -8.628 16.356 0.00 0.00 4AKE -ATOM 1865 C VAL 4 121 -6.171 -6.787 14.785 0.00 0.00 4AKE -ATOM 1866 O VAL 4 121 -7.070 -7.455 14.257 0.00 0.00 4AKE -ATOM 1867 N GLY 4 122 -6.445 -6.097 15.914 0.00 0.00 4AKE -ATOM 1868 HN GLY 4 122 -5.720 -5.559 16.355 0.00 0.00 4AKE -ATOM 1869 CA GLY 4 122 -7.763 -6.094 16.538 0.00 0.00 4AKE -ATOM 1870 HA1 GLY 4 122 -7.620 -5.854 17.577 0.00 0.00 4AKE -ATOM 1871 HA2 GLY 4 122 -8.231 -7.057 16.395 0.00 0.00 4AKE -ATOM 1872 C GLY 4 122 -8.703 -5.059 15.985 0.00 0.00 4AKE -ATOM 1873 O GLY 4 122 -9.863 -4.993 16.396 0.00 0.00 4AKE -ATOM 1874 N ARG 4 123 -8.236 -4.240 15.029 0.00 0.00 4AKE -ATOM 1875 HN ARG 4 123 -7.298 -4.352 14.694 0.00 0.00 4AKE -ATOM 1876 CA ARG 4 123 -8.976 -3.141 14.449 0.00 0.00 4AKE -ATOM 1877 HA ARG 4 123 -9.418 -2.583 15.262 0.00 0.00 4AKE -ATOM 1878 CB ARG 4 123 -8.014 -2.196 13.688 0.00 0.00 4AKE -ATOM 1879 HB1 ARG 4 123 -7.459 -2.773 12.914 0.00 0.00 4AKE -ATOM 1880 HB2 ARG 4 123 -7.266 -1.828 14.426 0.00 0.00 4AKE -ATOM 1881 CG ARG 4 123 -8.707 -1.001 13.012 0.00 0.00 4AKE -ATOM 1882 HG1 ARG 4 123 -9.517 -0.658 13.699 0.00 0.00 4AKE -ATOM 1883 HG2 ARG 4 123 -9.190 -1.323 12.063 0.00 0.00 4AKE -ATOM 1884 CD ARG 4 123 -7.799 0.200 12.762 0.00 0.00 4AKE -ATOM 1885 HD1 ARG 4 123 -7.280 0.466 13.713 0.00 0.00 4AKE -ATOM 1886 HD2 ARG 4 123 -8.407 1.061 12.405 0.00 0.00 4AKE -ATOM 1887 NE ARG 4 123 -6.800 -0.132 11.705 0.00 0.00 4AKE -ATOM 1888 HE ARG 4 123 -6.821 -1.022 11.192 0.00 0.00 4AKE -ATOM 1889 CZ ARG 4 123 -5.766 0.648 11.400 0.00 0.00 4AKE -ATOM 1890 NH1 ARG 4 123 -5.615 1.837 11.970 0.00 0.00 4AKE -ATOM 1891 HH11 ARG 4 123 -6.306 2.066 12.643 0.00 0.00 4AKE -ATOM 1892 HH12 ARG 4 123 -4.751 2.291 11.875 0.00 0.00 4AKE -ATOM 1893 NH2 ARG 4 123 -4.883 0.242 10.504 0.00 0.00 4AKE -ATOM 1894 HH21 ARG 4 123 -4.059 0.707 10.276 0.00 0.00 4AKE -ATOM 1895 HH22 ARG 4 123 -5.053 -0.683 10.074 0.00 0.00 4AKE -ATOM 1896 C ARG 4 123 -10.113 -3.571 13.534 0.00 0.00 4AKE -ATOM 1897 O ARG 4 123 -9.985 -4.453 12.681 0.00 0.00 4AKE -ATOM 1898 N ARG 4 124 -11.293 -2.962 13.703 0.00 0.00 4AKE -ATOM 1899 HN ARG 4 124 -11.403 -2.264 14.420 0.00 0.00 4AKE -ATOM 1900 CA ARG 4 124 -12.425 -3.167 12.829 0.00 0.00 4AKE -ATOM 1901 HA ARG 4 124 -12.121 -3.689 11.932 0.00 0.00 4AKE -ATOM 1902 CB ARG 4 124 -13.556 -3.947 13.545 0.00 0.00 4AKE -ATOM 1903 HB1 ARG 4 124 -14.423 -4.056 12.858 0.00 0.00 4AKE -ATOM 1904 HB2 ARG 4 124 -13.895 -3.354 14.426 0.00 0.00 4AKE -ATOM 1905 CG ARG 4 124 -13.125 -5.348 14.032 0.00 0.00 4AKE -ATOM 1906 HG1 ARG 4 124 -13.962 -5.795 14.615 0.00 0.00 4AKE -ATOM 1907 HG2 ARG 4 124 -12.261 -5.232 14.725 0.00 0.00 4AKE -ATOM 1908 CD ARG 4 124 -12.740 -6.309 12.901 0.00 0.00 4AKE -ATOM 1909 HD1 ARG 4 124 -11.973 -5.873 12.225 0.00 0.00 4AKE -ATOM 1910 HD2 ARG 4 124 -13.639 -6.547 12.284 0.00 0.00 4AKE -ATOM 1911 NE ARG 4 124 -12.228 -7.573 13.536 0.00 0.00 4AKE -ATOM 1912 HE ARG 4 124 -12.897 -8.263 13.795 0.00 0.00 4AKE -ATOM 1913 CZ ARG 4 124 -10.938 -7.878 13.737 0.00 0.00 4AKE -ATOM 1914 NH1 ARG 4 124 -9.932 -7.069 13.434 0.00 0.00 4AKE -ATOM 1915 HH11 ARG 4 124 -10.103 -6.138 13.091 0.00 0.00 4AKE -ATOM 1916 HH12 ARG 4 124 -8.978 -7.320 13.617 0.00 0.00 4AKE -ATOM 1917 NH2 ARG 4 124 -10.634 -9.063 14.258 0.00 0.00 4AKE -ATOM 1918 HH21 ARG 4 124 -9.673 -9.308 14.291 0.00 0.00 4AKE -ATOM 1919 HH22 ARG 4 124 -11.356 -9.726 14.411 0.00 0.00 4AKE -ATOM 1920 C ARG 4 124 -12.904 -1.810 12.376 0.00 0.00 4AKE -ATOM 1921 O ARG 4 124 -12.861 -0.846 13.137 0.00 0.00 4AKE -ATOM 1922 N VAL 4 125 -13.323 -1.695 11.106 0.00 0.00 4AKE -ATOM 1923 HN VAL 4 125 -13.358 -2.492 10.496 0.00 0.00 4AKE -ATOM 1924 CA VAL 4 125 -13.754 -0.435 10.531 0.00 0.00 4AKE -ATOM 1925 HA VAL 4 125 -13.739 0.333 11.290 0.00 0.00 4AKE -ATOM 1926 CB VAL 4 125 -12.873 0.062 9.377 0.00 0.00 4AKE -ATOM 1927 HB VAL 4 125 -13.320 1.004 8.971 0.00 0.00 4AKE -ATOM 1928 CG1 VAL 4 125 -11.479 0.416 9.927 0.00 0.00 4AKE -ATOM 1929 HG11 VAL 4 125 -10.957 -0.498 10.282 0.00 0.00 4AKE -ATOM 1930 HG12 VAL 4 125 -11.577 1.125 10.779 0.00 0.00 4AKE -ATOM 1931 HG13 VAL 4 125 -10.872 0.901 9.137 0.00 0.00 4AKE -ATOM 1932 CG2 VAL 4 125 -12.765 -0.969 8.234 0.00 0.00 4AKE -ATOM 1933 HG21 VAL 4 125 -13.764 -1.225 7.823 0.00 0.00 4AKE -ATOM 1934 HG22 VAL 4 125 -12.292 -1.907 8.594 0.00 0.00 4AKE -ATOM 1935 HG23 VAL 4 125 -12.153 -0.562 7.406 0.00 0.00 4AKE -ATOM 1936 C VAL 4 125 -15.185 -0.515 10.045 0.00 0.00 4AKE -ATOM 1937 O VAL 4 125 -15.619 -1.475 9.409 0.00 0.00 4AKE -ATOM 1938 N HSD 4 126 -15.948 0.562 10.284 0.00 0.00 4AKE -ATOM 1939 HN HSD 4 126 -15.618 1.292 10.897 0.00 0.00 4AKE -ATOM 1940 CA HSD 4 126 -17.159 0.836 9.547 0.00 0.00 4AKE -ATOM 1941 HA HSD 4 126 -17.660 -0.093 9.309 0.00 0.00 4AKE -ATOM 1942 CB HSD 4 126 -18.141 1.721 10.330 0.00 0.00 4AKE -ATOM 1943 HB1 HSD 4 126 -17.693 2.719 10.510 0.00 0.00 4AKE -ATOM 1944 HB2 HSD 4 126 -18.356 1.264 11.320 0.00 0.00 4AKE -ATOM 1945 ND1 HSD 4 126 -19.981 3.071 9.217 0.00 0.00 4AKE -ATOM 1946 HD1 HSD 4 126 -19.556 3.970 9.365 0.00 0.00 4AKE -ATOM 1947 CG HSD 4 126 -19.440 1.867 9.604 0.00 0.00 4AKE -ATOM 1948 CE1 HSD 4 126 -21.123 2.797 8.553 0.00 0.00 4AKE -ATOM 1949 HE1 HSD 4 126 -21.808 3.544 8.135 0.00 0.00 4AKE -ATOM 1950 NE2 HSD 4 126 -21.329 1.510 8.472 0.00 0.00 4AKE -ATOM 1951 CD2 HSD 4 126 -20.286 0.912 9.143 0.00 0.00 4AKE -ATOM 1952 HD2 HSD 4 126 -20.238 -0.167 9.202 0.00 0.00 4AKE -ATOM 1953 C HSD 4 126 -16.768 1.528 8.251 0.00 0.00 4AKE -ATOM 1954 O HSD 4 126 -16.617 2.743 8.161 0.00 0.00 4AKE -ATOM 1955 N ALA 4 127 -16.535 0.731 7.196 0.00 0.00 4AKE -ATOM 1956 HN ALA 4 127 -16.674 -0.248 7.308 0.00 0.00 4AKE -ATOM 1957 CA ALA 4 127 -16.014 1.196 5.926 0.00 0.00 4AKE -ATOM 1958 HA ALA 4 127 -15.042 1.620 6.144 0.00 0.00 4AKE -ATOM 1959 CB ALA 4 127 -15.809 -0.012 4.987 0.00 0.00 4AKE -ATOM 1960 HB1 ALA 4 127 -16.787 -0.482 4.747 0.00 0.00 4AKE -ATOM 1961 HB2 ALA 4 127 -15.171 -0.774 5.482 0.00 0.00 4AKE -ATOM 1962 HB3 ALA 4 127 -15.323 0.307 4.043 0.00 0.00 4AKE -ATOM 1963 C ALA 4 127 -16.771 2.308 5.176 0.00 0.00 4AKE -ATOM 1964 O ALA 4 127 -16.097 3.002 4.406 0.00 0.00 4AKE -ATOM 1965 N PRO 4 128 -18.082 2.534 5.302 0.00 0.00 4AKE -ATOM 1966 CD PRO 4 128 -19.064 1.484 5.611 0.00 0.00 4AKE -ATOM 1967 HD1 PRO 4 128 -19.293 1.517 6.700 0.00 0.00 4AKE -ATOM 1968 HD2 PRO 4 128 -18.717 0.466 5.332 0.00 0.00 4AKE -ATOM 1969 CA PRO 4 128 -18.733 3.714 4.732 0.00 0.00 4AKE -ATOM 1970 HA PRO 4 128 -18.425 3.814 3.702 0.00 0.00 4AKE -ATOM 1971 CB PRO 4 128 -20.232 3.399 4.876 0.00 0.00 4AKE -ATOM 1972 HB1 PRO 4 128 -20.848 3.886 4.093 0.00 0.00 4AKE -ATOM 1973 HB2 PRO 4 128 -20.613 3.709 5.877 0.00 0.00 4AKE -ATOM 1974 CG PRO 4 128 -20.302 1.875 4.819 0.00 0.00 4AKE -ATOM 1975 HG1 PRO 4 128 -21.236 1.475 5.278 0.00 0.00 4AKE -ATOM 1976 HG2 PRO 4 128 -20.225 1.520 3.770 0.00 0.00 4AKE -ATOM 1977 C PRO 4 128 -18.421 5.032 5.417 0.00 0.00 4AKE -ATOM 1978 O PRO 4 128 -18.561 6.067 4.773 0.00 0.00 4AKE -ATOM 1979 N SER 4 129 -18.043 5.049 6.711 0.00 0.00 4AKE -ATOM 1980 HN SER 4 129 -17.956 4.196 7.225 0.00 0.00 4AKE -ATOM 1981 CA SER 4 129 -17.838 6.305 7.435 0.00 0.00 4AKE -ATOM 1982 HA SER 4 129 -18.005 7.146 6.776 0.00 0.00 4AKE -ATOM 1983 CB SER 4 129 -18.798 6.471 8.646 0.00 0.00 4AKE -ATOM 1984 HB1 SER 4 129 -19.842 6.382 8.267 0.00 0.00 4AKE -ATOM 1985 HB2 SER 4 129 -18.669 7.492 9.075 0.00 0.00 4AKE -ATOM 1986 OG SER 4 129 -18.571 5.486 9.662 0.00 0.00 4AKE -ATOM 1987 HG1 SER 4 129 -19.115 5.712 10.430 0.00 0.00 4AKE -ATOM 1988 C SER 4 129 -16.432 6.488 7.950 0.00 0.00 4AKE -ATOM 1989 O SER 4 129 -16.066 7.582 8.364 0.00 0.00 4AKE -ATOM 1990 N GLY 4 130 -15.628 5.410 7.984 0.00 0.00 4AKE -ATOM 1991 HN GLY 4 130 -15.984 4.526 7.684 0.00 0.00 4AKE -ATOM 1992 CA GLY 4 130 -14.277 5.435 8.530 0.00 0.00 4AKE -ATOM 1993 HA1 GLY 4 130 -13.833 6.412 8.385 0.00 0.00 4AKE -ATOM 1994 HA2 GLY 4 130 -13.715 4.657 8.039 0.00 0.00 4AKE -ATOM 1995 C GLY 4 130 -14.226 5.129 10.002 0.00 0.00 4AKE -ATOM 1996 O GLY 4 130 -13.144 5.018 10.569 0.00 0.00 4AKE -ATOM 1997 N ARG 4 131 -15.393 4.947 10.668 0.00 0.00 4AKE -ATOM 1998 HN ARG 4 131 -16.252 5.014 10.168 0.00 0.00 4AKE -ATOM 1999 CA ARG 4 131 -15.440 4.709 12.105 0.00 0.00 4AKE -ATOM 2000 HA ARG 4 131 -14.932 5.543 12.558 0.00 0.00 4AKE -ATOM 2001 CB ARG 4 131 -16.867 4.636 12.705 0.00 0.00 4AKE -ATOM 2002 HB1 ARG 4 131 -16.854 4.032 13.646 0.00 0.00 4AKE -ATOM 2003 HB2 ARG 4 131 -17.537 4.106 11.999 0.00 0.00 4AKE -ATOM 2004 CG ARG 4 131 -17.461 6.002 13.092 0.00 0.00 4AKE -ATOM 2005 HG1 ARG 4 131 -17.572 6.633 12.186 0.00 0.00 4AKE -ATOM 2006 HG2 ARG 4 131 -16.734 6.508 13.768 0.00 0.00 4AKE -ATOM 2007 CD ARG 4 131 -18.787 5.867 13.850 0.00 0.00 4AKE -ATOM 2008 HD1 ARG 4 131 -19.148 6.840 14.248 0.00 0.00 4AKE -ATOM 2009 HD2 ARG 4 131 -18.663 5.166 14.711 0.00 0.00 4AKE -ATOM 2010 NE ARG 4 131 -19.781 5.269 12.905 0.00 0.00 4AKE -ATOM 2011 HE ARG 4 131 -19.918 4.249 12.932 0.00 0.00 4AKE -ATOM 2012 CZ ARG 4 131 -20.570 5.935 12.059 0.00 0.00 4AKE -ATOM 2013 NH1 ARG 4 131 -20.512 7.255 11.941 0.00 0.00 4AKE -ATOM 2014 HH11 ARG 4 131 -19.935 7.728 12.593 0.00 0.00 4AKE -ATOM 2015 HH12 ARG 4 131 -21.185 7.714 11.381 0.00 0.00 4AKE -ATOM 2016 NH2 ARG 4 131 -21.395 5.240 11.289 0.00 0.00 4AKE -ATOM 2017 HH21 ARG 4 131 -21.572 4.287 11.644 0.00 0.00 4AKE -ATOM 2018 HH22 ARG 4 131 -22.137 5.660 10.795 0.00 0.00 4AKE -ATOM 2019 C ARG 4 131 -14.690 3.470 12.548 0.00 0.00 4AKE -ATOM 2020 O ARG 4 131 -14.848 2.379 11.997 0.00 0.00 4AKE -ATOM 2021 N VAL 4 132 -13.828 3.630 13.556 0.00 0.00 4AKE -ATOM 2022 HN VAL 4 132 -13.717 4.529 13.982 0.00 0.00 4AKE -ATOM 2023 CA VAL 4 132 -12.863 2.622 13.926 0.00 0.00 4AKE -ATOM 2024 HA VAL 4 132 -12.984 1.761 13.284 0.00 0.00 4AKE -ATOM 2025 CB VAL 4 132 -11.457 3.151 13.678 0.00 0.00 4AKE -ATOM 2026 HB VAL 4 132 -11.403 3.426 12.594 0.00 0.00 4AKE -ATOM 2027 CG1 VAL 4 132 -11.166 4.427 14.487 0.00 0.00 4AKE -ATOM 2028 HG11 VAL 4 132 -11.330 4.259 15.570 0.00 0.00 4AKE -ATOM 2029 HG12 VAL 4 132 -11.823 5.259 14.160 0.00 0.00 4AKE -ATOM 2030 HG13 VAL 4 132 -10.118 4.753 14.336 0.00 0.00 4AKE -ATOM 2031 CG2 VAL 4 132 -10.421 2.056 13.955 0.00 0.00 4AKE -ATOM 2032 HG21 VAL 4 132 -10.659 1.162 13.340 0.00 0.00 4AKE -ATOM 2033 HG22 VAL 4 132 -10.421 1.764 15.027 0.00 0.00 4AKE -ATOM 2034 HG23 VAL 4 132 -9.413 2.438 13.699 0.00 0.00 4AKE -ATOM 2035 C VAL 4 132 -13.061 2.097 15.340 0.00 0.00 4AKE -ATOM 2036 O VAL 4 132 -13.219 2.838 16.305 0.00 0.00 4AKE -ATOM 2037 N TYR 4 133 -13.049 0.757 15.475 0.00 0.00 4AKE -ATOM 2038 HN TYR 4 133 -12.928 0.188 14.661 0.00 0.00 4AKE -ATOM 2039 CA TYR 4 133 -13.256 0.052 16.722 0.00 0.00 4AKE -ATOM 2040 HA TYR 4 133 -13.256 0.745 17.556 0.00 0.00 4AKE -ATOM 2041 CB TYR 4 133 -14.570 -0.775 16.699 0.00 0.00 4AKE -ATOM 2042 HB1 TYR 4 133 -14.736 -1.268 17.681 0.00 0.00 4AKE -ATOM 2043 HB2 TYR 4 133 -14.532 -1.548 15.904 0.00 0.00 4AKE -ATOM 2044 CG TYR 4 133 -15.761 0.098 16.422 0.00 0.00 4AKE -ATOM 2045 CD1 TYR 4 133 -16.151 0.371 15.099 0.00 0.00 4AKE -ATOM 2046 HD1 TYR 4 133 -15.580 -0.034 14.277 0.00 0.00 4AKE -ATOM 2047 CE1 TYR 4 133 -17.261 1.183 14.835 0.00 0.00 4AKE -ATOM 2048 HE1 TYR 4 133 -17.547 1.393 13.815 0.00 0.00 4AKE -ATOM 2049 CZ TYR 4 133 -18.005 1.713 15.893 0.00 0.00 4AKE -ATOM 2050 OH TYR 4 133 -19.118 2.531 15.618 0.00 0.00 4AKE -ATOM 2051 HH TYR 4 133 -19.298 2.471 14.652 0.00 0.00 4AKE -ATOM 2052 CD2 TYR 4 133 -16.515 0.636 17.478 0.00 0.00 4AKE -ATOM 2053 HD2 TYR 4 133 -16.237 0.429 18.502 0.00 0.00 4AKE -ATOM 2054 CE2 TYR 4 133 -17.640 1.434 17.215 0.00 0.00 4AKE -ATOM 2055 HE2 TYR 4 133 -18.229 1.826 18.032 0.00 0.00 4AKE -ATOM 2056 C TYR 4 133 -12.115 -0.932 16.923 0.00 0.00 4AKE -ATOM 2057 O TYR 4 133 -11.322 -1.206 16.023 0.00 0.00 4AKE -ATOM 2058 N HSD 4 134 -12.017 -1.531 18.122 0.00 0.00 4AKE -ATOM 2059 HN HSD 4 134 -12.656 -1.266 18.856 0.00 0.00 4AKE -ATOM 2060 CA HSD 4 134 -11.031 -2.553 18.415 0.00 0.00 4AKE -ATOM 2061 HA HSD 4 134 -10.670 -2.996 17.500 0.00 0.00 4AKE -ATOM 2062 CB HSD 4 134 -9.855 -1.957 19.220 0.00 0.00 4AKE -ATOM 2063 HB1 HSD 4 134 -10.176 -1.633 20.229 0.00 0.00 4AKE -ATOM 2064 HB2 HSD 4 134 -9.516 -1.040 18.688 0.00 0.00 4AKE -ATOM 2065 ND1 HSD 4 134 -8.525 -3.977 20.135 0.00 0.00 4AKE -ATOM 2066 HD1 HSD 4 134 -9.131 -4.275 20.866 0.00 0.00 4AKE -ATOM 2067 CG HSD 4 134 -8.675 -2.873 19.319 0.00 0.00 4AKE -ATOM 2068 CE1 HSD 4 134 -7.316 -4.512 19.861 0.00 0.00 4AKE -ATOM 2069 HE1 HSD 4 134 -6.885 -5.380 20.361 0.00 0.00 4AKE -ATOM 2070 NE2 HSD 4 134 -6.702 -3.838 18.929 0.00 0.00 4AKE -ATOM 2071 CD2 HSD 4 134 -7.541 -2.803 18.587 0.00 0.00 4AKE -ATOM 2072 HD2 HSD 4 134 -7.272 -2.064 17.846 0.00 0.00 4AKE -ATOM 2073 C HSD 4 134 -11.637 -3.641 19.269 0.00 0.00 4AKE -ATOM 2074 O HSD 4 134 -12.009 -3.364 20.400 0.00 0.00 4AKE -ATOM 2075 N VAL 4 135 -11.689 -4.914 18.803 0.00 0.00 4AKE -ATOM 2076 HN VAL 4 135 -11.300 -5.124 17.905 0.00 0.00 4AKE -ATOM 2077 CA VAL 4 135 -12.398 -6.018 19.480 0.00 0.00 4AKE -ATOM 2078 HA VAL 4 135 -13.451 -5.773 19.447 0.00 0.00 4AKE -ATOM 2079 CB VAL 4 135 -12.232 -7.371 18.773 0.00 0.00 4AKE -ATOM 2080 HB VAL 4 135 -12.782 -8.150 19.363 0.00 0.00 4AKE -ATOM 2081 CG1 VAL 4 135 -12.893 -7.324 17.382 0.00 0.00 4AKE -ATOM 2082 HG11 VAL 4 135 -12.387 -6.598 16.715 0.00 0.00 4AKE -ATOM 2083 HG12 VAL 4 135 -13.967 -7.050 17.477 0.00 0.00 4AKE -ATOM 2084 HG13 VAL 4 135 -12.847 -8.332 16.915 0.00 0.00 4AKE -ATOM 2085 CG2 VAL 4 135 -10.754 -7.800 18.661 0.00 0.00 4AKE -ATOM 2086 HG21 VAL 4 135 -10.290 -7.897 19.663 0.00 0.00 4AKE -ATOM 2087 HG22 VAL 4 135 -10.175 -7.077 18.053 0.00 0.00 4AKE -ATOM 2088 HG23 VAL 4 135 -10.698 -8.795 18.168 0.00 0.00 4AKE -ATOM 2089 C VAL 4 135 -12.091 -6.213 20.967 0.00 0.00 4AKE -ATOM 2090 O VAL 4 135 -12.928 -6.659 21.740 0.00 0.00 4AKE -ATOM 2091 N LYS 4 136 -10.866 -5.875 21.403 0.00 0.00 4AKE -ATOM 2092 HN LYS 4 136 -10.228 -5.586 20.706 0.00 0.00 4AKE -ATOM 2093 CA LYS 4 136 -10.446 -5.957 22.794 0.00 0.00 4AKE -ATOM 2094 HA LYS 4 136 -11.140 -6.579 23.347 0.00 0.00 4AKE -ATOM 2095 CB LYS 4 136 -9.035 -6.609 22.863 0.00 0.00 4AKE -ATOM 2096 HB1 LYS 4 136 -8.640 -6.514 23.902 0.00 0.00 4AKE -ATOM 2097 HB2 LYS 4 136 -8.354 -6.048 22.191 0.00 0.00 4AKE -ATOM 2098 CG LYS 4 136 -9.027 -8.108 22.496 0.00 0.00 4AKE -ATOM 2099 HG1 LYS 4 136 -9.970 -8.343 21.945 0.00 0.00 4AKE -ATOM 2100 HG2 LYS 4 136 -9.078 -8.706 23.436 0.00 0.00 4AKE -ATOM 2101 CD LYS 4 136 -7.828 -8.560 21.623 0.00 0.00 4AKE -ATOM 2102 HD1 LYS 4 136 -7.886 -7.996 20.666 0.00 0.00 4AKE -ATOM 2103 HD2 LYS 4 136 -7.990 -9.639 21.389 0.00 0.00 4AKE -ATOM 2104 CE LYS 4 136 -6.428 -8.387 22.259 0.00 0.00 4AKE -ATOM 2105 HE1 LYS 4 136 -6.340 -9.063 23.138 0.00 0.00 4AKE -ATOM 2106 HE2 LYS 4 136 -6.294 -7.340 22.603 0.00 0.00 4AKE -ATOM 2107 NZ LYS 4 136 -5.314 -8.702 21.311 0.00 0.00 4AKE -ATOM 2108 HZ1 LYS 4 136 -5.310 -8.069 20.487 0.00 0.00 4AKE -ATOM 2109 HZ2 LYS 4 136 -5.369 -9.680 20.969 0.00 0.00 4AKE -ATOM 2110 HZ3 LYS 4 136 -4.380 -8.593 21.764 0.00 0.00 4AKE -ATOM 2111 C LYS 4 136 -10.422 -4.621 23.551 0.00 0.00 4AKE -ATOM 2112 O LYS 4 136 -10.723 -4.584 24.736 0.00 0.00 4AKE -ATOM 2113 N PHE 4 137 -10.005 -3.492 22.932 0.00 0.00 4AKE -ATOM 2114 HN PHE 4 137 -9.884 -3.440 21.955 0.00 0.00 4AKE -ATOM 2115 CA PHE 4 137 -9.634 -2.288 23.680 0.00 0.00 4AKE -ATOM 2116 HA PHE 4 137 -9.593 -2.499 24.741 0.00 0.00 4AKE -ATOM 2117 CB PHE 4 137 -8.252 -1.730 23.228 0.00 0.00 4AKE -ATOM 2118 HB1 PHE 4 137 -7.959 -0.889 23.896 0.00 0.00 4AKE -ATOM 2119 HB2 PHE 4 137 -8.321 -1.342 22.188 0.00 0.00 4AKE -ATOM 2120 CG PHE 4 137 -7.125 -2.736 23.276 0.00 0.00 4AKE -ATOM 2121 CD1 PHE 4 137 -7.060 -3.774 24.227 0.00 0.00 4AKE -ATOM 2122 HD1 PHE 4 137 -7.831 -3.885 24.975 0.00 0.00 4AKE -ATOM 2123 CE1 PHE 4 137 -5.985 -4.674 24.231 0.00 0.00 4AKE -ATOM 2124 HE1 PHE 4 137 -5.944 -5.458 24.974 0.00 0.00 4AKE -ATOM 2125 CZ PHE 4 137 -4.950 -4.533 23.299 0.00 0.00 4AKE -ATOM 2126 HZ PHE 4 137 -4.102 -5.204 23.319 0.00 0.00 4AKE -ATOM 2127 CD2 PHE 4 137 -6.069 -2.601 22.358 0.00 0.00 4AKE -ATOM 2128 HD2 PHE 4 137 -6.087 -1.796 21.638 0.00 0.00 4AKE -ATOM 2129 CE2 PHE 4 137 -4.989 -3.492 22.364 0.00 0.00 4AKE -ATOM 2130 HE2 PHE 4 137 -4.182 -3.371 21.654 0.00 0.00 4AKE -ATOM 2131 C PHE 4 137 -10.643 -1.162 23.529 0.00 0.00 4AKE -ATOM 2132 O PHE 4 137 -10.716 -0.253 24.349 0.00 0.00 4AKE -ATOM 2133 N ASN 4 138 -11.445 -1.184 22.456 0.00 0.00 4AKE -ATOM 2134 HN ASN 4 138 -11.462 -1.968 21.838 0.00 0.00 4AKE -ATOM 2135 CA ASN 4 138 -12.482 -0.198 22.240 0.00 0.00 4AKE -ATOM 2136 HA ASN 4 138 -12.900 0.099 23.193 0.00 0.00 4AKE -ATOM 2137 CB ASN 4 138 -11.892 1.026 21.474 0.00 0.00 4AKE -ATOM 2138 HB1 ASN 4 138 -11.604 0.741 20.441 0.00 0.00 4AKE -ATOM 2139 HB2 ASN 4 138 -10.973 1.361 21.998 0.00 0.00 4AKE -ATOM 2140 CG ASN 4 138 -12.792 2.262 21.369 0.00 0.00 4AKE -ATOM 2141 OD1 ASN 4 138 -12.520 3.145 20.572 0.00 0.00 4AKE -ATOM 2142 ND2 ASN 4 138 -13.849 2.361 22.211 0.00 0.00 4AKE -ATOM 2143 HD21 ASN 4 138 -14.470 3.122 22.038 0.00 0.00 4AKE -ATOM 2144 HD22 ASN 4 138 -14.059 1.641 22.855 0.00 0.00 4AKE -ATOM 2145 C ASN 4 138 -13.565 -0.908 21.441 0.00 0.00 4AKE -ATOM 2146 O ASN 4 138 -13.643 -0.699 20.227 0.00 0.00 4AKE -ATOM 2147 N PRO 4 139 -14.354 -1.814 22.016 0.00 0.00 4AKE -ATOM 2148 CD PRO 4 139 -14.289 -2.293 23.400 0.00 0.00 4AKE -ATOM 2149 HD1 PRO 4 139 -15.142 -1.846 23.959 0.00 0.00 4AKE -ATOM 2150 HD2 PRO 4 139 -13.338 -2.072 23.925 0.00 0.00 4AKE -ATOM 2151 CA PRO 4 139 -15.236 -2.648 21.212 0.00 0.00 4AKE -ATOM 2152 HA PRO 4 139 -14.701 -2.964 20.330 0.00 0.00 4AKE -ATOM 2153 CB PRO 4 139 -15.584 -3.827 22.151 0.00 0.00 4AKE -ATOM 2154 HB1 PRO 4 139 -15.597 -4.795 21.611 0.00 0.00 4AKE -ATOM 2155 HB2 PRO 4 139 -16.578 -3.672 22.630 0.00 0.00 4AKE -ATOM 2156 CG PRO 4 139 -14.500 -3.790 23.231 0.00 0.00 4AKE -ATOM 2157 HG1 PRO 4 139 -14.806 -4.300 24.166 0.00 0.00 4AKE -ATOM 2158 HG2 PRO 4 139 -13.568 -4.256 22.842 0.00 0.00 4AKE -ATOM 2159 C PRO 4 139 -16.470 -1.861 20.804 0.00 0.00 4AKE -ATOM 2160 O PRO 4 139 -16.725 -0.835 21.436 0.00 0.00 4AKE -ATOM 2161 N PRO 4 140 -17.229 -2.272 19.803 0.00 0.00 4AKE -ATOM 2162 CD PRO 4 140 -16.881 -3.345 18.869 0.00 0.00 4AKE -ATOM 2163 HD1 PRO 4 140 -16.508 -4.249 19.397 0.00 0.00 4AKE -ATOM 2164 HD2 PRO 4 140 -16.118 -2.955 18.162 0.00 0.00 4AKE -ATOM 2165 CA PRO 4 140 -18.565 -1.742 19.576 0.00 0.00 4AKE -ATOM 2166 HA PRO 4 140 -18.562 -0.660 19.616 0.00 0.00 4AKE -ATOM 2167 CB PRO 4 140 -18.906 -2.300 18.187 0.00 0.00 4AKE -ATOM 2168 HB1 PRO 4 140 -18.496 -1.617 17.411 0.00 0.00 4AKE -ATOM 2169 HB2 PRO 4 140 -19.998 -2.398 18.011 0.00 0.00 4AKE -ATOM 2170 CG PRO 4 140 -18.180 -3.645 18.131 0.00 0.00 4AKE -ATOM 2171 HG1 PRO 4 140 -18.770 -4.395 18.705 0.00 0.00 4AKE -ATOM 2172 HG2 PRO 4 140 -18.032 -4.000 17.093 0.00 0.00 4AKE -ATOM 2173 C PRO 4 140 -19.551 -2.239 20.622 0.00 0.00 4AKE -ATOM 2174 O PRO 4 140 -19.252 -3.137 21.408 0.00 0.00 4AKE -ATOM 2175 N LYS 4 141 -20.754 -1.656 20.633 0.00 0.00 4AKE -ATOM 2176 HN LYS 4 141 -20.907 -0.881 19.989 0.00 0.00 4AKE -ATOM 2177 CA LYS 4 141 -21.825 -1.935 21.568 0.00 0.00 4AKE -ATOM 2178 HA LYS 4 141 -21.436 -1.868 22.574 0.00 0.00 4AKE -ATOM 2179 CB LYS 4 141 -22.887 -0.857 21.294 0.00 0.00 4AKE -ATOM 2180 HB1 LYS 4 141 -23.314 -0.999 20.275 0.00 0.00 4AKE -ATOM 2181 HB2 LYS 4 141 -22.295 0.082 21.241 0.00 0.00 4AKE -ATOM 2182 CG LYS 4 141 -24.013 -0.710 22.325 0.00 0.00 4AKE -ATOM 2183 HG1 LYS 4 141 -23.572 -0.670 23.346 0.00 0.00 4AKE -ATOM 2184 HG2 LYS 4 141 -24.667 -1.611 22.274 0.00 0.00 4AKE -ATOM 2185 CD LYS 4 141 -24.842 0.560 22.052 0.00 0.00 4AKE -ATOM 2186 HD1 LYS 4 141 -25.717 0.574 22.738 0.00 0.00 4AKE -ATOM 2187 HD2 LYS 4 141 -25.217 0.484 21.004 0.00 0.00 4AKE -ATOM 2188 CE LYS 4 141 -24.021 1.847 22.224 0.00 0.00 4AKE -ATOM 2189 HE1 LYS 4 141 -23.075 1.791 21.663 0.00 0.00 4AKE -ATOM 2190 HE2 LYS 4 141 -23.769 2.020 23.290 0.00 0.00 4AKE -ATOM 2191 NZ LYS 4 141 -24.737 3.019 21.686 0.00 0.00 4AKE -ATOM 2192 HZ1 LYS 4 141 -25.621 3.169 22.205 0.00 0.00 4AKE -ATOM 2193 HZ2 LYS 4 141 -24.923 2.851 20.674 0.00 0.00 4AKE -ATOM 2194 HZ3 LYS 4 141 -24.107 3.844 21.766 0.00 0.00 4AKE -ATOM 2195 C LYS 4 141 -22.459 -3.295 21.382 0.00 0.00 4AKE -ATOM 2196 O LYS 4 141 -22.860 -3.974 22.325 0.00 0.00 4AKE -ATOM 2197 N VAL 4 142 -22.579 -3.693 20.112 0.00 0.00 4AKE -ATOM 2198 HN VAL 4 142 -22.202 -3.106 19.398 0.00 0.00 4AKE -ATOM 2199 CA VAL 4 142 -23.037 -4.992 19.688 0.00 0.00 4AKE -ATOM 2200 HA VAL 4 142 -23.164 -5.649 20.537 0.00 0.00 4AKE -ATOM 2201 CB VAL 4 142 -24.330 -4.884 18.882 0.00 0.00 4AKE -ATOM 2202 HB VAL 4 142 -24.184 -4.130 18.072 0.00 0.00 4AKE -ATOM 2203 CG1 VAL 4 142 -24.719 -6.233 18.246 0.00 0.00 4AKE -ATOM 2204 HG11 VAL 4 142 -24.841 -7.013 19.026 0.00 0.00 4AKE -ATOM 2205 HG12 VAL 4 142 -23.949 -6.571 17.519 0.00 0.00 4AKE -ATOM 2206 HG13 VAL 4 142 -25.679 -6.125 17.698 0.00 0.00 4AKE -ATOM 2207 CG2 VAL 4 142 -25.453 -4.391 19.818 0.00 0.00 4AKE -ATOM 2208 HG21 VAL 4 142 -25.204 -3.397 20.246 0.00 0.00 4AKE -ATOM 2209 HG22 VAL 4 142 -25.594 -5.105 20.658 0.00 0.00 4AKE -ATOM 2210 HG23 VAL 4 142 -26.409 -4.301 19.262 0.00 0.00 4AKE -ATOM 2211 C VAL 4 142 -21.906 -5.528 18.839 0.00 0.00 4AKE -ATOM 2212 O VAL 4 142 -21.406 -4.827 17.961 0.00 0.00 4AKE -ATOM 2213 N GLU 4 143 -21.444 -6.771 19.086 0.00 0.00 4AKE -ATOM 2214 HN GLU 4 143 -21.830 -7.341 19.801 0.00 0.00 4AKE -ATOM 2215 CA GLU 4 143 -20.291 -7.326 18.400 0.00 0.00 4AKE -ATOM 2216 HA GLU 4 143 -19.453 -6.691 18.648 0.00 0.00 4AKE -ATOM 2217 CB GLU 4 143 -19.934 -8.748 18.887 0.00 0.00 4AKE -ATOM 2218 HB1 GLU 4 143 -20.790 -9.437 18.710 0.00 0.00 4AKE -ATOM 2219 HB2 GLU 4 143 -19.751 -8.723 19.985 0.00 0.00 4AKE -ATOM 2220 CG GLU 4 143 -18.672 -9.325 18.190 0.00 0.00 4AKE -ATOM 2221 HG1 GLU 4 143 -17.822 -8.625 18.303 0.00 0.00 4AKE -ATOM 2222 HG2 GLU 4 143 -18.864 -9.495 17.110 0.00 0.00 4AKE -ATOM 2223 CD GLU 4 143 -18.204 -10.666 18.742 0.00 0.00 4AKE -ATOM 2224 OE1 GLU 4 143 -18.939 -11.285 19.547 0.00 0.00 4AKE -ATOM 2225 OE2 GLU 4 143 -17.077 -11.059 18.337 0.00 0.00 4AKE -ATOM 2226 C GLU 4 143 -20.404 -7.340 16.880 0.00 0.00 4AKE -ATOM 2227 O GLU 4 143 -21.379 -7.801 16.288 0.00 0.00 4AKE -ATOM 2228 N GLY 4 144 -19.383 -6.766 16.211 0.00 0.00 4AKE -ATOM 2229 HN GLY 4 144 -18.641 -6.370 16.738 0.00 0.00 4AKE -ATOM 2230 CA GLY 4 144 -19.286 -6.767 14.760 0.00 0.00 4AKE -ATOM 2231 HA1 GLY 4 144 -19.611 -7.729 14.389 0.00 0.00 4AKE -ATOM 2232 HA2 GLY 4 144 -18.262 -6.551 14.502 0.00 0.00 4AKE -ATOM 2233 C GLY 4 144 -20.124 -5.730 14.071 0.00 0.00 4AKE -ATOM 2234 O GLY 4 144 -20.139 -5.684 12.849 0.00 0.00 4AKE -ATOM 2235 N LYS 4 145 -20.828 -4.859 14.814 0.00 0.00 4AKE -ATOM 2236 HN LYS 4 145 -20.806 -4.892 15.813 0.00 0.00 4AKE -ATOM 2237 CA LYS 4 145 -21.711 -3.863 14.236 0.00 0.00 4AKE -ATOM 2238 HA LYS 4 145 -21.723 -3.962 13.162 0.00 0.00 4AKE -ATOM 2239 CB LYS 4 145 -23.156 -4.033 14.770 0.00 0.00 4AKE -ATOM 2240 HB1 LYS 4 145 -23.836 -3.354 14.209 0.00 0.00 4AKE -ATOM 2241 HB2 LYS 4 145 -23.172 -3.729 15.842 0.00 0.00 4AKE -ATOM 2242 CG LYS 4 145 -23.697 -5.472 14.690 0.00 0.00 4AKE -ATOM 2243 HG1 LYS 4 145 -24.684 -5.505 15.201 0.00 0.00 4AKE -ATOM 2244 HG2 LYS 4 145 -23.014 -6.149 15.254 0.00 0.00 4AKE -ATOM 2245 CD LYS 4 145 -23.861 -6.006 13.259 0.00 0.00 4AKE -ATOM 2246 HD1 LYS 4 145 -22.903 -5.890 12.699 0.00 0.00 4AKE -ATOM 2247 HD2 LYS 4 145 -24.629 -5.387 12.743 0.00 0.00 4AKE -ATOM 2248 CE LYS 4 145 -24.241 -7.488 13.249 0.00 0.00 4AKE -ATOM 2249 HE1 LYS 4 145 -25.101 -7.679 13.926 0.00 0.00 4AKE -ATOM 2250 HE2 LYS 4 145 -23.373 -8.109 13.571 0.00 0.00 4AKE -ATOM 2251 NZ LYS 4 145 -24.612 -7.891 11.891 0.00 0.00 4AKE -ATOM 2252 HZ1 LYS 4 145 -23.703 -7.997 11.334 0.00 0.00 4AKE -ATOM 2253 HZ2 LYS 4 145 -25.148 -7.168 11.384 0.00 0.00 4AKE -ATOM 2254 HZ3 LYS 4 145 -25.066 -8.813 11.829 0.00 0.00 4AKE -ATOM 2255 C LYS 4 145 -21.230 -2.455 14.554 0.00 0.00 4AKE -ATOM 2256 O LYS 4 145 -20.573 -2.222 15.561 0.00 0.00 4AKE -ATOM 2257 N ASP 4 146 -21.544 -1.460 13.705 0.00 0.00 4AKE -ATOM 2258 HN ASP 4 146 -21.974 -1.676 12.824 0.00 0.00 4AKE -ATOM 2259 CA ASP 4 146 -21.293 -0.062 14.002 0.00 0.00 4AKE -ATOM 2260 HA ASP 4 146 -20.308 0.022 14.443 0.00 0.00 4AKE -ATOM 2261 CB ASP 4 146 -21.342 0.751 12.673 0.00 0.00 4AKE -ATOM 2262 HB1 ASP 4 146 -22.361 0.689 12.237 0.00 0.00 4AKE -ATOM 2263 HB2 ASP 4 146 -20.640 0.303 11.941 0.00 0.00 4AKE -ATOM 2264 CG ASP 4 146 -20.979 2.206 12.840 0.00 0.00 4AKE -ATOM 2265 OD1 ASP 4 146 -19.799 2.544 13.118 0.00 0.00 4AKE -ATOM 2266 OD2 ASP 4 146 -21.873 3.080 12.714 0.00 0.00 4AKE -ATOM 2267 C ASP 4 146 -22.309 0.457 15.029 0.00 0.00 4AKE -ATOM 2268 O ASP 4 146 -23.506 0.192 14.938 0.00 0.00 4AKE -ATOM 2269 N ASP 4 147 -21.865 1.235 16.035 0.00 0.00 4AKE -ATOM 2270 HN ASP 4 147 -20.885 1.378 16.173 0.00 0.00 4AKE -ATOM 2271 CA ASP 4 147 -22.723 1.795 17.069 0.00 0.00 4AKE -ATOM 2272 HA ASP 4 147 -23.268 0.985 17.538 0.00 0.00 4AKE -ATOM 2273 CB ASP 4 147 -21.862 2.585 18.089 0.00 0.00 4AKE -ATOM 2274 HB1 ASP 4 147 -22.454 3.392 18.574 0.00 0.00 4AKE -ATOM 2275 HB2 ASP 4 147 -20.986 3.045 17.593 0.00 0.00 4AKE -ATOM 2276 CG ASP 4 147 -21.385 1.707 19.219 0.00 0.00 4AKE -ATOM 2277 OD1 ASP 4 147 -21.146 0.495 19.015 0.00 0.00 4AKE -ATOM 2278 OD2 ASP 4 147 -21.353 2.251 20.355 0.00 0.00 4AKE -ATOM 2279 C ASP 4 147 -23.760 2.784 16.554 0.00 0.00 4AKE -ATOM 2280 O ASP 4 147 -24.815 2.984 17.161 0.00 0.00 4AKE -ATOM 2281 N VAL 4 148 -23.429 3.477 15.453 0.00 0.00 4AKE -ATOM 2282 HN VAL 4 148 -22.590 3.232 14.970 0.00 0.00 4AKE -ATOM 2283 CA VAL 4 148 -24.213 4.557 14.896 0.00 0.00 4AKE -ATOM 2284 HA VAL 4 148 -24.799 5.016 15.679 0.00 0.00 4AKE -ATOM 2285 CB VAL 4 148 -23.277 5.614 14.311 0.00 0.00 4AKE -ATOM 2286 HB VAL 4 148 -22.518 5.087 13.697 0.00 0.00 4AKE -ATOM 2287 CG1 VAL 4 148 -24.010 6.638 13.421 0.00 0.00 4AKE -ATOM 2288 HG11 VAL 4 148 -24.873 7.075 13.968 0.00 0.00 4AKE -ATOM 2289 HG12 VAL 4 148 -24.391 6.156 12.495 0.00 0.00 4AKE -ATOM 2290 HG13 VAL 4 148 -23.321 7.458 13.133 0.00 0.00 4AKE -ATOM 2291 CG2 VAL 4 148 -22.542 6.323 15.466 0.00 0.00 4AKE -ATOM 2292 HG21 VAL 4 148 -21.974 5.594 16.084 0.00 0.00 4AKE -ATOM 2293 HG22 VAL 4 148 -23.270 6.845 16.123 0.00 0.00 4AKE -ATOM 2294 HG23 VAL 4 148 -21.826 7.073 15.072 0.00 0.00 4AKE -ATOM 2295 C VAL 4 148 -25.216 4.038 13.879 0.00 0.00 4AKE -ATOM 2296 O VAL 4 148 -26.382 4.424 13.918 0.00 0.00 4AKE -ATOM 2297 N THR 4 149 -24.803 3.172 12.933 0.00 0.00 4AKE -ATOM 2298 HN THR 4 149 -23.837 2.899 12.847 0.00 0.00 4AKE -ATOM 2299 CA THR 4 149 -25.709 2.655 11.902 0.00 0.00 4AKE -ATOM 2300 HA THR 4 149 -26.574 3.297 11.827 0.00 0.00 4AKE -ATOM 2301 CB THR 4 149 -25.091 2.620 10.511 0.00 0.00 4AKE -ATOM 2302 HB THR 4 149 -25.816 2.205 9.769 0.00 0.00 4AKE -ATOM 2303 OG1 THR 4 149 -23.890 1.867 10.465 0.00 0.00 4AKE -ATOM 2304 HG1 THR 4 149 -23.715 1.756 9.505 0.00 0.00 4AKE -ATOM 2305 CG2 THR 4 149 -24.715 4.047 10.091 0.00 0.00 4AKE -ATOM 2306 HG21 THR 4 149 -23.958 4.459 10.784 0.00 0.00 4AKE -ATOM 2307 HG22 THR 4 149 -25.616 4.693 10.093 0.00 0.00 4AKE -ATOM 2308 HG23 THR 4 149 -24.297 4.020 9.060 0.00 0.00 4AKE -ATOM 2309 C THR 4 149 -26.267 1.275 12.190 0.00 0.00 4AKE -ATOM 2310 O THR 4 149 -27.360 0.933 11.743 0.00 0.00 4AKE -ATOM 2311 N GLY 4 150 -25.536 0.419 12.931 0.00 0.00 4AKE -ATOM 2312 HN GLY 4 150 -24.706 0.730 13.397 0.00 0.00 4AKE -ATOM 2313 CA GLY 4 150 -25.886 -0.989 13.110 0.00 0.00 4AKE -ATOM 2314 HA1 GLY 4 150 -26.961 -1.099 13.109 0.00 0.00 4AKE -ATOM 2315 HA2 GLY 4 150 -25.435 -1.315 14.035 0.00 0.00 4AKE -ATOM 2316 C GLY 4 150 -25.340 -1.881 12.022 0.00 0.00 4AKE -ATOM 2317 O GLY 4 150 -25.573 -3.090 12.025 0.00 0.00 4AKE -ATOM 2318 N GLU 4 151 -24.596 -1.307 11.060 0.00 0.00 4AKE -ATOM 2319 HN GLU 4 151 -24.436 -0.320 11.075 0.00 0.00 4AKE -ATOM 2320 CA GLU 4 151 -24.055 -2.013 9.914 0.00 0.00 4AKE -ATOM 2321 HA GLU 4 151 -24.815 -2.682 9.539 0.00 0.00 4AKE -ATOM 2322 CB GLU 4 151 -23.664 -1.028 8.790 0.00 0.00 4AKE -ATOM 2323 HB1 GLU 4 151 -23.081 -1.534 7.989 0.00 0.00 4AKE -ATOM 2324 HB2 GLU 4 151 -23.000 -0.254 9.235 0.00 0.00 4AKE -ATOM 2325 CG GLU 4 151 -24.866 -0.329 8.112 0.00 0.00 4AKE -ATOM 2326 HG1 GLU 4 151 -25.525 0.135 8.873 0.00 0.00 4AKE -ATOM 2327 HG2 GLU 4 151 -25.460 -1.053 7.522 0.00 0.00 4AKE -ATOM 2328 CD GLU 4 151 -24.398 0.773 7.163 0.00 0.00 4AKE -ATOM 2329 OE1 GLU 4 151 -23.869 0.439 6.074 0.00 0.00 4AKE -ATOM 2330 OE2 GLU 4 151 -24.573 1.966 7.533 0.00 0.00 4AKE -ATOM 2331 C GLU 4 151 -22.834 -2.854 10.251 0.00 0.00 4AKE -ATOM 2332 O GLU 4 151 -22.154 -2.654 11.255 0.00 0.00 4AKE -ATOM 2333 N GLU 4 152 -22.534 -3.847 9.399 0.00 0.00 4AKE -ATOM 2334 HN GLU 4 152 -23.066 -3.953 8.567 0.00 0.00 4AKE -ATOM 2335 CA GLU 4 152 -21.487 -4.828 9.611 0.00 0.00 4AKE -ATOM 2336 HA GLU 4 152 -21.619 -5.234 10.607 0.00 0.00 4AKE -ATOM 2337 CB GLU 4 152 -21.656 -5.971 8.576 0.00 0.00 4AKE -ATOM 2338 HB1 GLU 4 152 -21.104 -5.718 7.645 0.00 0.00 4AKE -ATOM 2339 HB2 GLU 4 152 -22.733 -6.031 8.292 0.00 0.00 4AKE -ATOM 2340 CG GLU 4 152 -21.228 -7.371 9.079 0.00 0.00 4AKE -ATOM 2341 HG1 GLU 4 152 -20.269 -7.322 9.634 0.00 0.00 4AKE -ATOM 2342 HG2 GLU 4 152 -21.115 -8.065 8.221 0.00 0.00 4AKE -ATOM 2343 CD GLU 4 152 -22.294 -7.952 9.977 0.00 0.00 4AKE -ATOM 2344 OE1 GLU 4 152 -23.455 -8.134 9.523 0.00 0.00 4AKE -ATOM 2345 OE2 GLU 4 152 -22.046 -8.181 11.185 0.00 0.00 4AKE -ATOM 2346 C GLU 4 152 -20.067 -4.253 9.525 0.00 0.00 4AKE -ATOM 2347 O GLU 4 152 -19.671 -3.612 8.548 0.00 0.00 4AKE -ATOM 2348 N LEU 4 153 -19.235 -4.463 10.561 0.00 0.00 4AKE -ATOM 2349 HN LEU 4 153 -19.558 -4.983 11.361 0.00 0.00 4AKE -ATOM 2350 CA LEU 4 153 -17.871 -3.972 10.577 0.00 0.00 4AKE -ATOM 2351 HA LEU 4 153 -17.855 -2.996 10.110 0.00 0.00 4AKE -ATOM 2352 CB LEU 4 153 -17.269 -3.861 11.997 0.00 0.00 4AKE -ATOM 2353 HB1 LEU 4 153 -16.235 -3.461 11.921 0.00 0.00 4AKE -ATOM 2354 HB2 LEU 4 153 -17.223 -4.884 12.436 0.00 0.00 4AKE -ATOM 2355 CG LEU 4 153 -18.036 -2.964 12.975 0.00 0.00 4AKE -ATOM 2356 HG LEU 4 153 -19.098 -3.308 13.000 0.00 0.00 4AKE -ATOM 2357 CD1 LEU 4 153 -17.456 -3.124 14.387 0.00 0.00 4AKE -ATOM 2358 HD11 LEU 4 153 -16.410 -2.764 14.428 0.00 0.00 4AKE -ATOM 2359 HD12 LEU 4 153 -17.493 -4.188 14.699 0.00 0.00 4AKE -ATOM 2360 HD13 LEU 4 153 -18.062 -2.532 15.109 0.00 0.00 4AKE -ATOM 2361 CD2 LEU 4 153 -18.039 -1.490 12.561 0.00 0.00 4AKE -ATOM 2362 HD21 LEU 4 153 -18.600 -1.348 11.613 0.00 0.00 4AKE -ATOM 2363 HD22 LEU 4 153 -17.007 -1.106 12.442 0.00 0.00 4AKE -ATOM 2364 HD23 LEU 4 153 -18.548 -0.891 13.348 0.00 0.00 4AKE -ATOM 2365 C LEU 4 153 -16.931 -4.876 9.805 0.00 0.00 4AKE -ATOM 2366 O LEU 4 153 -17.011 -6.101 9.838 0.00 0.00 4AKE -ATOM 2367 N THR 4 154 -15.953 -4.282 9.109 0.00 0.00 4AKE -ATOM 2368 HN THR 4 154 -15.838 -3.286 9.175 0.00 0.00 4AKE -ATOM 2369 CA THR 4 154 -15.032 -5.041 8.274 0.00 0.00 4AKE -ATOM 2370 HA THR 4 154 -15.248 -6.098 8.350 0.00 0.00 4AKE -ATOM 2371 CB THR 4 154 -15.122 -4.691 6.791 0.00 0.00 4AKE -ATOM 2372 HB THR 4 154 -14.351 -5.245 6.203 0.00 0.00 4AKE -ATOM 2373 OG1 THR 4 154 -14.990 -3.295 6.556 0.00 0.00 4AKE -ATOM 2374 HG1 THR 4 154 -15.756 -2.934 7.020 0.00 0.00 4AKE -ATOM 2375 CG2 THR 4 154 -16.510 -5.096 6.281 0.00 0.00 4AKE -ATOM 2376 HG21 THR 4 154 -17.314 -4.516 6.785 0.00 0.00 4AKE -ATOM 2377 HG22 THR 4 154 -16.701 -6.172 6.491 0.00 0.00 4AKE -ATOM 2378 HG23 THR 4 154 -16.595 -4.934 5.187 0.00 0.00 4AKE -ATOM 2379 C THR 4 154 -13.613 -4.895 8.755 0.00 0.00 4AKE -ATOM 2380 O THR 4 154 -13.275 -4.066 9.600 0.00 0.00 4AKE -ATOM 2381 N THR 4 155 -12.713 -5.739 8.236 0.00 0.00 4AKE -ATOM 2382 HN THR 4 155 -12.967 -6.472 7.607 0.00 0.00 4AKE -ATOM 2383 CA THR 4 155 -11.284 -5.634 8.455 0.00 0.00 4AKE -ATOM 2384 HA THR 4 155 -11.085 -5.078 9.360 0.00 0.00 4AKE -ATOM 2385 CB THR 4 155 -10.603 -6.994 8.572 0.00 0.00 4AKE -ATOM 2386 HB THR 4 155 -9.497 -6.890 8.680 0.00 0.00 4AKE -ATOM 2387 OG1 THR 4 155 -10.920 -7.834 7.469 0.00 0.00 4AKE -ATOM 2388 HG1 THR 4 155 -10.213 -7.733 6.820 0.00 0.00 4AKE -ATOM 2389 CG2 THR 4 155 -11.161 -7.702 9.815 0.00 0.00 4AKE -ATOM 2390 HG21 THR 4 155 -12.260 -7.841 9.731 0.00 0.00 4AKE -ATOM 2391 HG22 THR 4 155 -10.936 -7.115 10.726 0.00 0.00 4AKE -ATOM 2392 HG23 THR 4 155 -10.702 -8.709 9.919 0.00 0.00 4AKE -ATOM 2393 C THR 4 155 -10.683 -4.864 7.302 0.00 0.00 4AKE -ATOM 2394 O THR 4 155 -11.164 -4.884 6.168 0.00 0.00 4AKE -ATOM 2395 N ARG 4 156 -9.591 -4.125 7.532 0.00 0.00 4AKE -ATOM 2396 HN ARG 4 156 -9.158 -4.067 8.429 0.00 0.00 4AKE -ATOM 2397 CA ARG 4 156 -8.884 -3.527 6.425 0.00 0.00 4AKE -ATOM 2398 HA ARG 4 156 -9.578 -3.240 5.649 0.00 0.00 4AKE -ATOM 2399 CB ARG 4 156 -8.131 -2.264 6.872 0.00 0.00 4AKE -ATOM 2400 HB1 ARG 4 156 -7.284 -2.074 6.184 0.00 0.00 4AKE -ATOM 2401 HB2 ARG 4 156 -7.691 -2.462 7.874 0.00 0.00 4AKE -ATOM 2402 CG ARG 4 156 -8.997 -0.996 6.935 0.00 0.00 4AKE -ATOM 2403 HG1 ARG 4 156 -9.945 -1.235 7.471 0.00 0.00 4AKE -ATOM 2404 HG2 ARG 4 156 -9.256 -0.668 5.908 0.00 0.00 4AKE -ATOM 2405 CD ARG 4 156 -8.325 0.155 7.686 0.00 0.00 4AKE -ATOM 2406 HD1 ARG 4 156 -8.209 -0.115 8.763 0.00 0.00 4AKE -ATOM 2407 HD2 ARG 4 156 -8.948 1.077 7.593 0.00 0.00 4AKE -ATOM 2408 NE ARG 4 156 -6.971 0.394 7.082 0.00 0.00 4AKE -ATOM 2409 HE ARG 4 156 -6.498 -0.334 6.542 0.00 0.00 4AKE -ATOM 2410 CZ ARG 4 156 -6.138 1.302 7.587 0.00 0.00 4AKE -ATOM 2411 NH1 ARG 4 156 -6.571 2.241 8.424 0.00 0.00 4AKE -ATOM 2412 HH11 ARG 4 156 -7.553 2.286 8.561 0.00 0.00 4AKE -ATOM 2413 HH12 ARG 4 156 -5.991 3.003 8.645 0.00 0.00 4AKE -ATOM 2414 NH2 ARG 4 156 -4.878 1.349 7.181 0.00 0.00 4AKE -ATOM 2415 HH21 ARG 4 156 -4.173 1.831 7.653 0.00 0.00 4AKE -ATOM 2416 HH22 ARG 4 156 -4.549 0.632 6.505 0.00 0.00 4AKE -ATOM 2417 C ARG 4 156 -7.904 -4.513 5.811 0.00 0.00 4AKE -ATOM 2418 O ARG 4 156 -7.258 -5.281 6.515 0.00 0.00 4AKE -ATOM 2419 N LYS 4 157 -7.777 -4.470 4.464 0.00 0.00 4AKE -ATOM 2420 HN LYS 4 157 -8.383 -3.912 3.931 0.00 0.00 4AKE -ATOM 2421 CA LYS 4 157 -6.828 -5.198 3.629 0.00 0.00 4AKE -ATOM 2422 HA LYS 4 157 -7.134 -6.233 3.572 0.00 0.00 4AKE -ATOM 2423 CB LYS 4 157 -6.722 -4.574 2.199 0.00 0.00 4AKE -ATOM 2424 HB1 LYS 4 157 -5.934 -5.144 1.642 0.00 0.00 4AKE -ATOM 2425 HB2 LYS 4 157 -6.326 -3.537 2.257 0.00 0.00 4AKE -ATOM 2426 CG LYS 4 157 -7.963 -4.606 1.280 0.00 0.00 4AKE -ATOM 2427 HG1 LYS 4 157 -8.280 -5.666 1.147 0.00 0.00 4AKE -ATOM 2428 HG2 LYS 4 157 -7.609 -4.253 0.278 0.00 0.00 4AKE -ATOM 2429 CD LYS 4 157 -9.172 -3.751 1.696 0.00 0.00 4AKE -ATOM 2430 HD1 LYS 4 157 -9.629 -4.221 2.596 0.00 0.00 4AKE -ATOM 2431 HD2 LYS 4 157 -9.921 -3.825 0.872 0.00 0.00 4AKE -ATOM 2432 CE LYS 4 157 -8.834 -2.282 1.945 0.00 0.00 4AKE -ATOM 2433 HE1 LYS 4 157 -8.499 -1.785 1.008 0.00 0.00 4AKE -ATOM 2434 HE2 LYS 4 157 -8.046 -2.158 2.720 0.00 0.00 4AKE -ATOM 2435 NZ LYS 4 157 -10.062 -1.620 2.426 0.00 0.00 4AKE -ATOM 2436 HZ1 LYS 4 157 -10.320 -2.014 3.355 0.00 0.00 4AKE -ATOM 2437 HZ2 LYS 4 157 -10.823 -1.830 1.748 0.00 0.00 4AKE -ATOM 2438 HZ3 LYS 4 157 -9.910 -0.597 2.486 0.00 0.00 4AKE -ATOM 2439 C LYS 4 157 -5.425 -5.177 4.207 0.00 0.00 4AKE -ATOM 2440 O LYS 4 157 -4.803 -6.206 4.429 0.00 0.00 4AKE -ATOM 2441 N ASP 4 158 -4.952 -3.959 4.514 0.00 0.00 4AKE -ATOM 2442 HN ASP 4 158 -5.493 -3.138 4.372 0.00 0.00 4AKE -ATOM 2443 CA ASP 4 158 -3.617 -3.653 4.922 0.00 0.00 4AKE -ATOM 2444 HA ASP 4 158 -2.948 -4.306 4.373 0.00 0.00 4AKE -ATOM 2445 CB ASP 4 158 -3.363 -2.182 4.444 0.00 0.00 4AKE -ATOM 2446 HB1 ASP 4 158 -3.557 -2.153 3.349 0.00 0.00 4AKE -ATOM 2447 HB2 ASP 4 158 -2.290 -1.939 4.566 0.00 0.00 4AKE -ATOM 2448 CG ASP 4 158 -4.201 -1.075 5.072 0.00 0.00 4AKE -ATOM 2449 OD1 ASP 4 158 -5.456 -1.152 5.193 0.00 0.00 4AKE -ATOM 2450 OD2 ASP 4 158 -3.599 -0.037 5.456 0.00 0.00 4AKE -ATOM 2451 C ASP 4 158 -3.322 -3.906 6.410 0.00 0.00 4AKE -ATOM 2452 O ASP 4 158 -2.233 -3.609 6.902 0.00 0.00 4AKE -ATOM 2453 N ASP 4 159 -4.266 -4.462 7.194 0.00 0.00 4AKE -ATOM 2454 HN ASP 4 159 -5.129 -4.772 6.798 0.00 0.00 4AKE -ATOM 2455 CA ASP 4 159 -4.100 -4.631 8.630 0.00 0.00 4AKE -ATOM 2456 HA ASP 4 159 -3.267 -4.036 8.976 0.00 0.00 4AKE -ATOM 2457 CB ASP 4 159 -5.371 -4.131 9.374 0.00 0.00 4AKE -ATOM 2458 HB1 ASP 4 159 -5.368 -4.484 10.429 0.00 0.00 4AKE -ATOM 2459 HB2 ASP 4 159 -6.278 -4.529 8.879 0.00 0.00 4AKE -ATOM 2460 CG ASP 4 159 -5.431 -2.622 9.408 0.00 0.00 4AKE -ATOM 2461 OD1 ASP 4 159 -4.436 -1.931 9.050 0.00 0.00 4AKE -ATOM 2462 OD2 ASP 4 159 -6.451 -2.052 9.881 0.00 0.00 4AKE -ATOM 2463 C ASP 4 159 -3.705 -6.059 9.027 0.00 0.00 4AKE -ATOM 2464 O ASP 4 159 -4.465 -6.818 9.623 0.00 0.00 4AKE -ATOM 2465 N GLN 4 160 -2.442 -6.443 8.745 0.00 0.00 4AKE -ATOM 2466 HN GLN 4 160 -1.867 -5.864 8.173 0.00 0.00 4AKE -ATOM 2467 CA GLN 4 160 -1.830 -7.641 9.301 0.00 0.00 4AKE -ATOM 2468 HA GLN 4 160 -2.333 -7.889 10.226 0.00 0.00 4AKE -ATOM 2469 CB GLN 4 160 -1.890 -8.883 8.364 0.00 0.00 4AKE -ATOM 2470 HB1 GLN 4 160 -2.946 -9.224 8.303 0.00 0.00 4AKE -ATOM 2471 HB2 GLN 4 160 -1.328 -9.714 8.849 0.00 0.00 4AKE -ATOM 2472 CG GLN 4 160 -1.309 -8.704 6.935 0.00 0.00 4AKE -ATOM 2473 HG1 GLN 4 160 -1.127 -9.701 6.481 0.00 0.00 4AKE -ATOM 2474 HG2 GLN 4 160 -0.334 -8.174 6.976 0.00 0.00 4AKE -ATOM 2475 CD GLN 4 160 -2.194 -7.927 5.946 0.00 0.00 4AKE -ATOM 2476 OE1 GLN 4 160 -1.684 -7.205 5.105 0.00 0.00 4AKE -ATOM 2477 NE2 GLN 4 160 -3.532 -8.077 6.045 0.00 0.00 4AKE -ATOM 2478 HE21 GLN 4 160 -4.069 -7.528 5.390 0.00 0.00 4AKE -ATOM 2479 HE22 GLN 4 160 -3.934 -8.535 6.821 0.00 0.00 4AKE -ATOM 2480 C GLN 4 160 -0.384 -7.353 9.675 0.00 0.00 4AKE -ATOM 2481 O GLN 4 160 0.244 -6.476 9.091 0.00 0.00 4AKE -ATOM 2482 N GLU 4 161 0.166 -8.101 10.666 0.00 0.00 4AKE -ATOM 2483 HN GLU 4 161 -0.376 -8.824 11.083 0.00 0.00 4AKE -ATOM 2484 CA GLU 4 161 1.489 -7.968 11.285 0.00 0.00 4AKE -ATOM 2485 HA GLU 4 161 1.392 -7.250 12.085 0.00 0.00 4AKE -ATOM 2486 CB GLU 4 161 1.881 -9.328 11.919 0.00 0.00 4AKE -ATOM 2487 HB1 GLU 4 161 1.821 -10.141 11.163 0.00 0.00 4AKE -ATOM 2488 HB2 GLU 4 161 1.126 -9.563 12.705 0.00 0.00 4AKE -ATOM 2489 CG GLU 4 161 3.286 -9.390 12.578 0.00 0.00 4AKE -ATOM 2490 HG1 GLU 4 161 3.441 -8.515 13.238 0.00 0.00 4AKE -ATOM 2491 HG2 GLU 4 161 4.078 -9.404 11.799 0.00 0.00 4AKE -ATOM 2492 CD GLU 4 161 3.480 -10.634 13.452 0.00 0.00 4AKE -ATOM 2493 OE1 GLU 4 161 2.462 -11.245 13.840 0.00 0.00 4AKE -ATOM 2494 OE2 GLU 4 161 4.655 -10.932 13.801 0.00 0.00 4AKE -ATOM 2495 C GLU 4 161 2.611 -7.437 10.401 0.00 0.00 4AKE -ATOM 2496 O GLU 4 161 3.136 -6.344 10.617 0.00 0.00 4AKE -ATOM 2497 N GLU 4 162 2.963 -8.176 9.343 0.00 0.00 4AKE -ATOM 2498 HN GLU 4 162 2.599 -9.097 9.251 0.00 0.00 4AKE -ATOM 2499 CA GLU 4 162 3.995 -7.826 8.391 0.00 0.00 4AKE -ATOM 2500 HA GLU 4 162 4.910 -7.678 8.946 0.00 0.00 4AKE -ATOM 2501 CB GLU 4 162 4.160 -9.015 7.417 0.00 0.00 4AKE -ATOM 2502 HB1 GLU 4 162 4.870 -8.742 6.604 0.00 0.00 4AKE -ATOM 2503 HB2 GLU 4 162 3.184 -9.276 6.956 0.00 0.00 4AKE -ATOM 2504 CG GLU 4 162 4.751 -10.240 8.157 0.00 0.00 4AKE -ATOM 2505 HG1 GLU 4 162 4.926 -11.082 7.457 0.00 0.00 4AKE -ATOM 2506 HG2 GLU 4 162 4.092 -10.592 8.974 0.00 0.00 4AKE -ATOM 2507 CD GLU 4 162 6.095 -9.832 8.758 0.00 0.00 4AKE -ATOM 2508 OE1 GLU 4 162 7.010 -9.568 7.938 0.00 0.00 4AKE -ATOM 2509 OE2 GLU 4 162 6.178 -9.651 10.006 0.00 0.00 4AKE -ATOM 2510 C GLU 4 162 3.786 -6.521 7.645 0.00 0.00 4AKE -ATOM 2511 O GLU 4 162 4.681 -5.689 7.524 0.00 0.00 4AKE -ATOM 2512 N THR 4 163 2.572 -6.265 7.148 0.00 0.00 4AKE -ATOM 2513 HN THR 4 163 1.842 -6.940 7.215 0.00 0.00 4AKE -ATOM 2514 CA THR 4 163 2.206 -5.023 6.472 0.00 0.00 4AKE -ATOM 2515 HA THR 4 163 2.926 -4.844 5.689 0.00 0.00 4AKE -ATOM 2516 CB THR 4 163 0.840 -5.140 5.826 0.00 0.00 4AKE -ATOM 2517 HB THR 4 163 0.033 -5.138 6.597 0.00 0.00 4AKE -ATOM 2518 OG1 THR 4 163 0.808 -6.368 5.115 0.00 0.00 4AKE -ATOM 2519 HG1 THR 4 163 -0.134 -6.518 4.873 0.00 0.00 4AKE -ATOM 2520 CG2 THR 4 163 0.602 -4.035 4.793 0.00 0.00 4AKE -ATOM 2521 HG21 THR 4 163 1.324 -4.127 3.952 0.00 0.00 4AKE -ATOM 2522 HG22 THR 4 163 0.696 -3.026 5.236 0.00 0.00 4AKE -ATOM 2523 HG23 THR 4 163 -0.417 -4.134 4.356 0.00 0.00 4AKE -ATOM 2524 C THR 4 163 2.260 -3.833 7.413 0.00 0.00 4AKE -ATOM 2525 O THR 4 163 2.730 -2.753 7.059 0.00 0.00 4AKE -ATOM 2526 N VAL 4 164 1.857 -4.016 8.687 0.00 0.00 4AKE -ATOM 2527 HN VAL 4 164 1.473 -4.909 8.947 0.00 0.00 4AKE -ATOM 2528 CA VAL 4 164 2.010 -3.039 9.761 0.00 0.00 4AKE -ATOM 2529 HA VAL 4 164 1.555 -2.116 9.434 0.00 0.00 4AKE -ATOM 2530 CB VAL 4 164 1.329 -3.506 11.043 0.00 0.00 4AKE -ATOM 2531 HB VAL 4 164 1.767 -4.479 11.368 0.00 0.00 4AKE -ATOM 2532 CG1 VAL 4 164 1.485 -2.484 12.186 0.00 0.00 4AKE -ATOM 2533 HG11 VAL 4 164 1.091 -1.493 11.886 0.00 0.00 4AKE -ATOM 2534 HG12 VAL 4 164 2.546 -2.360 12.493 0.00 0.00 4AKE -ATOM 2535 HG13 VAL 4 164 0.921 -2.831 13.080 0.00 0.00 4AKE -ATOM 2536 CG2 VAL 4 164 -0.164 -3.704 10.759 0.00 0.00 4AKE -ATOM 2537 HG21 VAL 4 164 -0.349 -4.404 9.924 0.00 0.00 4AKE -ATOM 2538 HG22 VAL 4 164 -0.624 -2.736 10.492 0.00 0.00 4AKE -ATOM 2539 HG23 VAL 4 164 -0.666 -4.115 11.662 0.00 0.00 4AKE -ATOM 2540 C VAL 4 164 3.464 -2.710 10.068 0.00 0.00 4AKE -ATOM 2541 O VAL 4 164 3.823 -1.551 10.248 0.00 0.00 4AKE -ATOM 2542 N ARG 4 165 4.343 -3.725 10.108 0.00 0.00 4AKE -ATOM 2543 HN ARG 4 165 4.018 -4.669 10.011 0.00 0.00 4AKE -ATOM 2544 CA ARG 4 165 5.774 -3.558 10.294 0.00 0.00 4AKE -ATOM 2545 HA ARG 4 165 5.937 -2.996 11.204 0.00 0.00 4AKE -ATOM 2546 CB ARG 4 165 6.433 -4.942 10.443 0.00 0.00 4AKE -ATOM 2547 HB1 ARG 4 165 7.540 -4.871 10.341 0.00 0.00 4AKE -ATOM 2548 HB2 ARG 4 165 6.062 -5.620 9.642 0.00 0.00 4AKE -ATOM 2549 CG ARG 4 165 6.109 -5.529 11.823 0.00 0.00 4AKE -ATOM 2550 HG1 ARG 4 165 5.028 -5.372 12.045 0.00 0.00 4AKE -ATOM 2551 HG2 ARG 4 165 6.698 -4.955 12.575 0.00 0.00 4AKE -ATOM 2552 CD ARG 4 165 6.401 -7.018 11.949 0.00 0.00 4AKE -ATOM 2553 HD1 ARG 4 165 7.443 -7.269 11.647 0.00 0.00 4AKE -ATOM 2554 HD2 ARG 4 165 5.682 -7.619 11.341 0.00 0.00 4AKE -ATOM 2555 NE ARG 4 165 6.209 -7.294 13.402 0.00 0.00 4AKE -ATOM 2556 HE ARG 4 165 5.792 -6.612 13.983 0.00 0.00 4AKE -ATOM 2557 CZ ARG 4 165 6.382 -8.510 13.919 0.00 0.00 4AKE -ATOM 2558 NH1 ARG 4 165 6.750 -9.541 13.175 0.00 0.00 4AKE -ATOM 2559 HH11 ARG 4 165 6.778 -9.424 12.179 0.00 0.00 4AKE -ATOM 2560 HH12 ARG 4 165 6.159 -10.345 13.397 0.00 0.00 4AKE -ATOM 2561 NH2 ARG 4 165 6.036 -8.742 15.183 0.00 0.00 4AKE -ATOM 2562 HH21 ARG 4 165 5.863 -9.713 15.355 0.00 0.00 4AKE -ATOM 2563 HH22 ARG 4 165 5.527 -8.061 15.682 0.00 0.00 4AKE -ATOM 2564 C ARG 4 165 6.431 -2.751 9.193 0.00 0.00 4AKE -ATOM 2565 O ARG 4 165 7.201 -1.834 9.466 0.00 0.00 4AKE -ATOM 2566 N LYS 4 166 6.078 -3.012 7.922 0.00 0.00 4AKE -ATOM 2567 HN LYS 4 166 5.491 -3.799 7.724 0.00 0.00 4AKE -ATOM 2568 CA LYS 4 166 6.470 -2.179 6.794 0.00 0.00 4AKE -ATOM 2569 HA LYS 4 166 7.551 -2.156 6.761 0.00 0.00 4AKE -ATOM 2570 CB LYS 4 166 5.948 -2.796 5.470 0.00 0.00 4AKE -ATOM 2571 HB1 LYS 4 166 6.225 -2.137 4.615 0.00 0.00 4AKE -ATOM 2572 HB2 LYS 4 166 4.838 -2.849 5.507 0.00 0.00 4AKE -ATOM 2573 CG LYS 4 166 6.523 -4.204 5.228 0.00 0.00 4AKE -ATOM 2574 HG1 LYS 4 166 6.384 -4.816 6.147 0.00 0.00 4AKE -ATOM 2575 HG2 LYS 4 166 7.620 -4.128 5.062 0.00 0.00 4AKE -ATOM 2576 CD LYS 4 166 5.858 -4.959 4.068 0.00 0.00 4AKE -ATOM 2577 HD1 LYS 4 166 6.137 -4.455 3.116 0.00 0.00 4AKE -ATOM 2578 HD2 LYS 4 166 4.752 -4.871 4.180 0.00 0.00 4AKE -ATOM 2579 CE LYS 4 166 6.255 -6.438 4.066 0.00 0.00 4AKE -ATOM 2580 HE1 LYS 4 166 5.904 -6.939 4.996 0.00 0.00 4AKE -ATOM 2581 HE2 LYS 4 166 7.361 -6.541 3.999 0.00 0.00 4AKE -ATOM 2582 NZ LYS 4 166 5.649 -7.128 2.909 0.00 0.00 4AKE -ATOM 2583 HZ1 LYS 4 166 5.967 -6.668 2.035 0.00 0.00 4AKE -ATOM 2584 HZ2 LYS 4 166 4.612 -7.059 2.971 0.00 0.00 4AKE -ATOM 2585 HZ3 LYS 4 166 5.936 -8.129 2.913 0.00 0.00 4AKE -ATOM 2586 C LYS 4 166 6.024 -0.722 6.961 0.00 0.00 4AKE -ATOM 2587 O LYS 4 166 6.819 0.202 6.818 0.00 0.00 4AKE -ATOM 2588 N ARG 4 167 4.758 -0.489 7.373 0.00 0.00 4AKE -ATOM 2589 HN ARG 4 167 4.126 -1.256 7.460 0.00 0.00 4AKE -ATOM 2590 CA ARG 4 167 4.258 0.843 7.685 0.00 0.00 4AKE -ATOM 2591 HA ARG 4 167 4.378 1.441 6.790 0.00 0.00 4AKE -ATOM 2592 CB ARG 4 167 2.763 0.826 8.098 0.00 0.00 4AKE -ATOM 2593 HB1 ARG 4 167 2.483 1.858 8.406 0.00 0.00 4AKE -ATOM 2594 HB2 ARG 4 167 2.627 0.160 8.977 0.00 0.00 4AKE -ATOM 2595 CG ARG 4 167 1.821 0.406 6.962 0.00 0.00 4AKE -ATOM 2596 HG1 ARG 4 167 1.695 -0.695 6.945 0.00 0.00 4AKE -ATOM 2597 HG2 ARG 4 167 2.306 0.690 5.999 0.00 0.00 4AKE -ATOM 2598 CD ARG 4 167 0.461 1.092 7.008 0.00 0.00 4AKE -ATOM 2599 HD1 ARG 4 167 -0.084 0.960 6.043 0.00 0.00 4AKE -ATOM 2600 HD2 ARG 4 167 0.604 2.184 7.169 0.00 0.00 4AKE -ATOM 2601 NE ARG 4 167 -0.318 0.519 8.165 0.00 0.00 4AKE -ATOM 2602 HE ARG 4 167 -0.006 0.662 9.091 0.00 0.00 4AKE -ATOM 2603 CZ ARG 4 167 -1.208 -0.471 8.000 0.00 0.00 4AKE -ATOM 2604 NH1 ARG 4 167 -1.311 -1.113 6.859 0.00 0.00 4AKE -ATOM 2605 HH11 ARG 4 167 -0.778 -0.865 6.064 0.00 0.00 4AKE -ATOM 2606 HH12 ARG 4 167 -1.860 -1.960 6.816 0.00 0.00 4AKE -ATOM 2607 NH2 ARG 4 167 -2.010 -0.811 9.004 0.00 0.00 4AKE -ATOM 2608 HH21 ARG 4 167 -2.795 -1.436 8.779 0.00 0.00 4AKE -ATOM 2609 HH22 ARG 4 167 -1.608 -0.944 9.891 0.00 0.00 4AKE -ATOM 2610 C ARG 4 167 4.982 1.597 8.798 0.00 0.00 4AKE -ATOM 2611 O ARG 4 167 5.054 2.827 8.767 0.00 0.00 4AKE -ATOM 2612 N LEU 4 168 5.486 0.900 9.832 0.00 0.00 4AKE -ATOM 2613 HN LEU 4 168 5.365 -0.092 9.875 0.00 0.00 4AKE -ATOM 2614 CA LEU 4 168 6.280 1.509 10.888 0.00 0.00 4AKE -ATOM 2615 HA LEU 4 168 5.793 2.426 11.177 0.00 0.00 4AKE -ATOM 2616 CB LEU 4 168 6.392 0.599 12.139 0.00 0.00 4AKE -ATOM 2617 HB1 LEU 4 168 7.420 0.650 12.569 0.00 0.00 4AKE -ATOM 2618 HB2 LEU 4 168 6.213 -0.456 11.840 0.00 0.00 4AKE -ATOM 2619 CG LEU 4 168 5.434 0.971 13.294 0.00 0.00 4AKE -ATOM 2620 HG LEU 4 168 4.384 0.946 12.925 0.00 0.00 4AKE -ATOM 2621 CD1 LEU 4 168 5.591 -0.041 14.436 0.00 0.00 4AKE -ATOM 2622 HD11 LEU 4 168 6.650 -0.039 14.786 0.00 0.00 4AKE -ATOM 2623 HD12 LEU 4 168 5.316 -1.067 14.124 0.00 0.00 4AKE -ATOM 2624 HD13 LEU 4 168 4.977 0.256 15.310 0.00 0.00 4AKE -ATOM 2625 CD2 LEU 4 168 5.731 2.363 13.872 0.00 0.00 4AKE -ATOM 2626 HD21 LEU 4 168 5.692 3.171 13.119 0.00 0.00 4AKE -ATOM 2627 HD22 LEU 4 168 6.753 2.360 14.314 0.00 0.00 4AKE -ATOM 2628 HD23 LEU 4 168 5.043 2.604 14.708 0.00 0.00 4AKE -ATOM 2629 C LEU 4 168 7.655 1.934 10.384 0.00 0.00 4AKE -ATOM 2630 O LEU 4 168 8.093 3.056 10.615 0.00 0.00 4AKE -ATOM 2631 N VAL 4 169 8.359 1.083 9.613 0.00 0.00 4AKE -ATOM 2632 HN VAL 4 169 8.005 0.168 9.421 0.00 0.00 4AKE -ATOM 2633 CA VAL 4 169 9.649 1.440 9.022 0.00 0.00 4AKE -ATOM 2634 HA VAL 4 169 10.304 1.713 9.837 0.00 0.00 4AKE -ATOM 2635 CB VAL 4 169 10.286 0.258 8.296 0.00 0.00 4AKE -ATOM 2636 HB VAL 4 169 9.627 -0.062 7.455 0.00 0.00 4AKE -ATOM 2637 CG1 VAL 4 169 11.672 0.649 7.746 0.00 0.00 4AKE -ATOM 2638 HG11 VAL 4 169 12.306 1.069 8.556 0.00 0.00 4AKE -ATOM 2639 HG12 VAL 4 169 11.582 1.401 6.938 0.00 0.00 4AKE -ATOM 2640 HG13 VAL 4 169 12.183 -0.242 7.325 0.00 0.00 4AKE -ATOM 2641 CG2 VAL 4 169 10.463 -0.918 9.277 0.00 0.00 4AKE -ATOM 2642 HG21 VAL 4 169 9.495 -1.266 9.685 0.00 0.00 4AKE -ATOM 2643 HG22 VAL 4 169 11.109 -0.618 10.130 0.00 0.00 4AKE -ATOM 2644 HG23 VAL 4 169 10.942 -1.775 8.759 0.00 0.00 4AKE -ATOM 2645 C VAL 4 169 9.573 2.674 8.110 0.00 0.00 4AKE -ATOM 2646 O VAL 4 169 10.397 3.592 8.208 0.00 0.00 4AKE -ATOM 2647 N GLU 4 170 8.534 2.770 7.251 0.00 0.00 4AKE -ATOM 2648 HN GLU 4 170 7.922 1.987 7.116 0.00 0.00 4AKE -ATOM 2649 CA GLU 4 170 8.212 3.964 6.476 0.00 0.00 4AKE -ATOM 2650 HA GLU 4 170 9.058 4.199 5.844 0.00 0.00 4AKE -ATOM 2651 CB GLU 4 170 6.960 3.741 5.590 0.00 0.00 4AKE -ATOM 2652 HB1 GLU 4 170 6.713 4.680 5.043 0.00 0.00 4AKE -ATOM 2653 HB2 GLU 4 170 6.102 3.494 6.252 0.00 0.00 4AKE -ATOM 2654 CG GLU 4 170 7.085 2.597 4.550 0.00 0.00 4AKE -ATOM 2655 HG1 GLU 4 170 6.066 2.262 4.267 0.00 0.00 4AKE -ATOM 2656 HG2 GLU 4 170 7.623 1.727 4.972 0.00 0.00 4AKE -ATOM 2657 CD GLU 4 170 7.764 2.989 3.241 0.00 0.00 4AKE -ATOM 2658 OE1 GLU 4 170 7.084 3.664 2.421 0.00 0.00 4AKE -ATOM 2659 OE2 GLU 4 170 8.918 2.545 3.015 0.00 0.00 4AKE -ATOM 2660 C GLU 4 170 7.942 5.186 7.361 0.00 0.00 4AKE -ATOM 2661 O GLU 4 170 8.447 6.278 7.125 0.00 0.00 4AKE -ATOM 2662 N TYR 4 171 7.157 5.019 8.454 0.00 0.00 4AKE -ATOM 2663 HN TYR 4 171 6.780 4.111 8.636 0.00 0.00 4AKE -ATOM 2664 CA TYR 4 171 6.906 6.050 9.454 0.00 0.00 4AKE -ATOM 2665 HA TYR 4 171 6.411 6.864 8.945 0.00 0.00 4AKE -ATOM 2666 CB TYR 4 171 5.967 5.509 10.583 0.00 0.00 4AKE -ATOM 2667 HB1 TYR 4 171 6.436 4.638 11.084 0.00 0.00 4AKE -ATOM 2668 HB2 TYR 4 171 5.008 5.174 10.141 0.00 0.00 4AKE -ATOM 2669 CG TYR 4 171 5.690 6.546 11.640 0.00 0.00 4AKE -ATOM 2670 CD1 TYR 4 171 4.792 7.591 11.387 0.00 0.00 4AKE -ATOM 2671 HD1 TYR 4 171 4.249 7.611 10.455 0.00 0.00 4AKE -ATOM 2672 CE1 TYR 4 171 4.682 8.661 12.287 0.00 0.00 4AKE -ATOM 2673 HE1 TYR 4 171 4.029 9.493 12.074 0.00 0.00 4AKE -ATOM 2674 CZ TYR 4 171 5.449 8.676 13.455 0.00 0.00 4AKE -ATOM 2675 OH TYR 4 171 5.335 9.778 14.320 0.00 0.00 4AKE -ATOM 2676 HH TYR 4 171 6.005 9.686 15.010 0.00 0.00 4AKE -ATOM 2677 CD2 TYR 4 171 6.423 6.545 12.840 0.00 0.00 4AKE -ATOM 2678 HD2 TYR 4 171 7.126 5.744 13.044 0.00 0.00 4AKE -ATOM 2679 CE2 TYR 4 171 6.311 7.613 13.743 0.00 0.00 4AKE -ATOM 2680 HE2 TYR 4 171 6.907 7.610 14.645 0.00 0.00 4AKE -ATOM 2681 C TYR 4 171 8.193 6.637 10.040 0.00 0.00 4AKE -ATOM 2682 O TYR 4 171 8.368 7.857 10.062 0.00 0.00 4AKE -ATOM 2683 N HSD 4 172 9.124 5.791 10.508 0.00 0.00 4AKE -ATOM 2684 HN HSD 4 172 8.923 4.804 10.511 0.00 0.00 4AKE -ATOM 2685 CA HSD 4 172 10.395 6.217 11.077 0.00 0.00 4AKE -ATOM 2686 HA HSD 4 172 10.176 6.906 11.879 0.00 0.00 4AKE -ATOM 2687 CB HSD 4 172 11.176 5.027 11.659 0.00 0.00 4AKE -ATOM 2688 HB1 HSD 4 172 12.195 5.321 11.986 0.00 0.00 4AKE -ATOM 2689 HB2 HSD 4 172 11.264 4.227 10.889 0.00 0.00 4AKE -ATOM 2690 ND1 HSD 4 172 10.199 5.144 14.015 0.00 0.00 4AKE -ATOM 2691 HD1 HSD 4 172 10.599 6.005 14.321 0.00 0.00 4AKE -ATOM 2692 CG HSD 4 172 10.447 4.473 12.832 0.00 0.00 4AKE -ATOM 2693 CE1 HSD 4 172 9.374 4.353 14.747 0.00 0.00 4AKE -ATOM 2694 HE1 HSD 4 172 9.027 4.569 15.764 0.00 0.00 4AKE -ATOM 2695 NE2 HSD 4 172 9.074 3.256 14.092 0.00 0.00 4AKE -ATOM 2696 CD2 HSD 4 172 9.765 3.307 12.917 0.00 0.00 4AKE -ATOM 2697 HD2 HSD 4 172 9.723 2.460 12.248 0.00 0.00 4AKE -ATOM 2698 C HSD 4 172 11.307 6.966 10.129 0.00 0.00 4AKE -ATOM 2699 O HSD 4 172 11.916 7.960 10.510 0.00 0.00 4AKE -ATOM 2700 N GLN 4 173 11.423 6.523 8.866 0.00 0.00 4AKE -ATOM 2701 HN GLN 4 173 10.945 5.694 8.570 0.00 0.00 4AKE -ATOM 2702 CA GLN 4 173 12.229 7.224 7.883 0.00 0.00 4AKE -ATOM 2703 HA GLN 4 173 13.174 7.499 8.333 0.00 0.00 4AKE -ATOM 2704 CB GLN 4 173 12.496 6.310 6.662 0.00 0.00 4AKE -ATOM 2705 HB1 GLN 4 173 13.059 6.886 5.890 0.00 0.00 4AKE -ATOM 2706 HB2 GLN 4 173 11.522 6.009 6.215 0.00 0.00 4AKE -ATOM 2707 CG GLN 4 173 13.314 5.042 6.999 0.00 0.00 4AKE -ATOM 2708 HG1 GLN 4 173 12.833 4.454 7.807 0.00 0.00 4AKE -ATOM 2709 HG2 GLN 4 173 14.338 5.320 7.325 0.00 0.00 4AKE -ATOM 2710 CD GLN 4 173 13.452 4.154 5.761 0.00 0.00 4AKE -ATOM 2711 OE1 GLN 4 173 14.478 4.131 5.094 0.00 0.00 4AKE -ATOM 2712 NE2 GLN 4 173 12.371 3.400 5.451 0.00 0.00 4AKE -ATOM 2713 HE21 GLN 4 173 12.386 2.912 4.582 0.00 0.00 4AKE -ATOM 2714 HE22 GLN 4 173 11.567 3.419 6.034 0.00 0.00 4AKE -ATOM 2715 C GLN 4 173 11.577 8.518 7.397 0.00 0.00 4AKE -ATOM 2716 O GLN 4 173 12.190 9.584 7.374 0.00 0.00 4AKE -ATOM 2717 N MET 4 174 10.305 8.443 6.974 0.00 0.00 4AKE -ATOM 2718 HN MET 4 174 9.800 7.577 7.048 0.00 0.00 4AKE -ATOM 2719 CA MET 4 174 9.662 9.482 6.195 0.00 0.00 4AKE -ATOM 2720 HA MET 4 174 10.416 10.081 5.700 0.00 0.00 4AKE -ATOM 2721 CB MET 4 174 8.757 8.818 5.132 0.00 0.00 4AKE -ATOM 2722 HB1 MET 4 174 8.252 9.599 4.525 0.00 0.00 4AKE -ATOM 2723 HB2 MET 4 174 7.961 8.233 5.644 0.00 0.00 4AKE -ATOM 2724 CG MET 4 174 9.506 7.852 4.188 0.00 0.00 4AKE -ATOM 2725 HG1 MET 4 174 8.780 7.439 3.454 0.00 0.00 4AKE -ATOM 2726 HG2 MET 4 174 9.862 6.980 4.780 0.00 0.00 4AKE -ATOM 2727 SD MET 4 174 10.915 8.587 3.301 0.00 0.00 4AKE -ATOM 2728 CE MET 4 174 9.959 9.846 2.408 0.00 0.00 4AKE -ATOM 2729 HE1 MET 4 174 9.636 10.662 3.087 0.00 0.00 4AKE -ATOM 2730 HE2 MET 4 174 9.052 9.399 1.946 0.00 0.00 4AKE -ATOM 2731 HE3 MET 4 174 10.566 10.299 1.597 0.00 0.00 4AKE -ATOM 2732 C MET 4 174 8.811 10.441 7.007 0.00 0.00 4AKE -ATOM 2733 O MET 4 174 8.826 11.653 6.799 0.00 0.00 4AKE -ATOM 2734 N THR 4 175 7.998 9.918 7.943 0.00 0.00 4AKE -ATOM 2735 HN THR 4 175 8.043 8.937 8.132 0.00 0.00 4AKE -ATOM 2736 CA THR 4 175 6.988 10.709 8.646 0.00 0.00 4AKE -ATOM 2737 HA THR 4 175 6.700 11.538 8.016 0.00 0.00 4AKE -ATOM 2738 CB THR 4 175 5.725 9.920 8.972 0.00 0.00 4AKE -ATOM 2739 HB THR 4 175 5.956 9.178 9.768 0.00 0.00 4AKE -ATOM 2740 OG1 THR 4 175 5.245 9.219 7.833 0.00 0.00 4AKE -ATOM 2741 HG1 THR 4 175 5.402 9.836 7.093 0.00 0.00 4AKE -ATOM 2742 CG2 THR 4 175 4.573 10.840 9.397 0.00 0.00 4AKE -ATOM 2743 HG21 THR 4 175 4.355 11.573 8.591 0.00 0.00 4AKE -ATOM 2744 HG22 THR 4 175 4.825 11.405 10.318 0.00 0.00 4AKE -ATOM 2745 HG23 THR 4 175 3.659 10.244 9.589 0.00 0.00 4AKE -ATOM 2746 C THR 4 175 7.516 11.323 9.926 0.00 0.00 4AKE -ATOM 2747 O THR 4 175 7.211 12.466 10.248 0.00 0.00 4AKE -ATOM 2748 N ALA 4 176 8.352 10.591 10.690 0.00 0.00 4AKE -ATOM 2749 HN ALA 4 176 8.563 9.644 10.427 0.00 0.00 4AKE -ATOM 2750 CA ALA 4 176 8.993 11.060 11.912 0.00 0.00 4AKE -ATOM 2751 HA ALA 4 176 8.205 11.152 12.648 0.00 0.00 4AKE -ATOM 2752 CB ALA 4 176 9.976 9.990 12.429 0.00 0.00 4AKE -ATOM 2753 HB1 ALA 4 176 10.813 9.838 11.715 0.00 0.00 4AKE -ATOM 2754 HB2 ALA 4 176 9.451 9.020 12.554 0.00 0.00 4AKE -ATOM 2755 HB3 ALA 4 176 10.403 10.286 13.411 0.00 0.00 4AKE -ATOM 2756 C ALA 4 176 9.670 12.445 11.880 0.00 0.00 4AKE -ATOM 2757 O ALA 4 176 9.532 13.166 12.873 0.00 0.00 4AKE -ATOM 2758 N PRO 4 177 10.356 12.937 10.834 0.00 0.00 4AKE -ATOM 2759 CD PRO 4 177 10.892 12.136 9.725 0.00 0.00 4AKE -ATOM 2760 HD1 PRO 4 177 10.142 12.133 8.904 0.00 0.00 4AKE -ATOM 2761 HD2 PRO 4 177 11.135 11.090 10.014 0.00 0.00 4AKE -ATOM 2762 CA PRO 4 177 10.918 14.289 10.838 0.00 0.00 4AKE -ATOM 2763 HA PRO 4 177 11.539 14.380 11.718 0.00 0.00 4AKE -ATOM 2764 CB PRO 4 177 11.725 14.345 9.527 0.00 0.00 4AKE -ATOM 2765 HB1 PRO 4 177 12.595 15.029 9.602 0.00 0.00 4AKE -ATOM 2766 HB2 PRO 4 177 11.075 14.670 8.683 0.00 0.00 4AKE -ATOM 2767 CG PRO 4 177 12.136 12.894 9.280 0.00 0.00 4AKE -ATOM 2768 HG1 PRO 4 177 12.396 12.685 8.221 0.00 0.00 4AKE -ATOM 2769 HG2 PRO 4 177 12.994 12.614 9.931 0.00 0.00 4AKE -ATOM 2770 C PRO 4 177 9.888 15.415 10.902 0.00 0.00 4AKE -ATOM 2771 O PRO 4 177 10.270 16.559 11.146 0.00 0.00 4AKE -ATOM 2772 N LEU 4 178 8.579 15.137 10.722 0.00 0.00 4AKE -ATOM 2773 HN LEU 4 178 8.283 14.205 10.506 0.00 0.00 4AKE -ATOM 2774 CA LEU 4 178 7.527 16.135 10.836 0.00 0.00 4AKE -ATOM 2775 HA LEU 4 178 7.834 16.994 10.263 0.00 0.00 4AKE -ATOM 2776 CB LEU 4 178 6.184 15.619 10.273 0.00 0.00 4AKE -ATOM 2777 HB1 LEU 4 178 5.366 16.318 10.564 0.00 0.00 4AKE -ATOM 2778 HB2 LEU 4 178 5.955 14.630 10.725 0.00 0.00 4AKE -ATOM 2779 CG LEU 4 178 6.143 15.498 8.738 0.00 0.00 4AKE -ATOM 2780 HG LEU 4 178 6.932 14.780 8.407 0.00 0.00 4AKE -ATOM 2781 CD1 LEU 4 178 4.782 14.951 8.297 0.00 0.00 4AKE -ATOM 2782 HD11 LEU 4 178 3.965 15.620 8.644 0.00 0.00 4AKE -ATOM 2783 HD12 LEU 4 178 4.610 13.938 8.715 0.00 0.00 4AKE -ATOM 2784 HD13 LEU 4 178 4.731 14.896 7.190 0.00 0.00 4AKE -ATOM 2785 CD2 LEU 4 178 6.394 16.847 8.048 0.00 0.00 4AKE -ATOM 2786 HD21 LEU 4 178 7.441 17.186 8.184 0.00 0.00 4AKE -ATOM 2787 HD22 LEU 4 178 5.715 17.627 8.452 0.00 0.00 4AKE -ATOM 2788 HD23 LEU 4 178 6.208 16.762 6.956 0.00 0.00 4AKE -ATOM 2789 C LEU 4 178 7.310 16.651 12.253 0.00 0.00 4AKE -ATOM 2790 O LEU 4 178 6.853 17.774 12.453 0.00 0.00 4AKE -ATOM 2791 N ILE 4 179 7.686 15.872 13.282 0.00 0.00 4AKE -ATOM 2792 HN ILE 4 179 8.035 14.952 13.110 0.00 0.00 4AKE -ATOM 2793 CA ILE 4 179 7.667 16.290 14.682 0.00 0.00 4AKE -ATOM 2794 HA ILE 4 179 6.666 16.612 14.943 0.00 0.00 4AKE -ATOM 2795 CB ILE 4 179 8.064 15.111 15.567 0.00 0.00 4AKE -ATOM 2796 HB ILE 4 179 9.019 14.680 15.187 0.00 0.00 4AKE -ATOM 2797 CG2 ILE 4 179 8.277 15.553 17.034 0.00 0.00 4AKE -ATOM 2798 HG21 ILE 4 179 7.360 16.035 17.434 0.00 0.00 4AKE -ATOM 2799 HG22 ILE 4 179 9.120 16.263 17.147 0.00 0.00 4AKE -ATOM 2800 HG23 ILE 4 179 8.487 14.674 17.680 0.00 0.00 4AKE -ATOM 2801 CG1 ILE 4 179 6.977 14.012 15.471 0.00 0.00 4AKE -ATOM 2802 HG11 ILE 4 179 6.669 13.863 14.414 0.00 0.00 4AKE -ATOM 2803 HG12 ILE 4 179 6.078 14.357 16.034 0.00 0.00 4AKE -ATOM 2804 CD ILE 4 179 7.433 12.659 16.026 0.00 0.00 4AKE -ATOM 2805 HD1 ILE 4 179 7.598 12.725 17.124 0.00 0.00 4AKE -ATOM 2806 HD2 ILE 4 179 8.376 12.334 15.539 0.00 0.00 4AKE -ATOM 2807 HD3 ILE 4 179 6.652 11.889 15.851 0.00 0.00 4AKE -ATOM 2808 C ILE 4 179 8.588 17.486 14.900 0.00 0.00 4AKE -ATOM 2809 O ILE 4 179 8.201 18.534 15.417 0.00 0.00 4AKE -ATOM 2810 N GLY 4 180 9.845 17.379 14.415 0.00 0.00 4AKE -ATOM 2811 HN GLY 4 180 10.113 16.518 13.994 0.00 0.00 4AKE -ATOM 2812 CA GLY 4 180 10.820 18.467 14.443 0.00 0.00 4AKE -ATOM 2813 HA1 GLY 4 180 11.757 18.081 14.075 0.00 0.00 4AKE -ATOM 2814 HA2 GLY 4 180 10.884 18.840 15.456 0.00 0.00 4AKE -ATOM 2815 C GLY 4 180 10.452 19.638 13.569 0.00 0.00 4AKE -ATOM 2816 O GLY 4 180 10.731 20.782 13.907 0.00 0.00 4AKE -ATOM 2817 N TYR 4 181 9.792 19.382 12.425 0.00 0.00 4AKE -ATOM 2818 HN TYR 4 181 9.639 18.432 12.159 0.00 0.00 4AKE -ATOM 2819 CA TYR 4 181 9.228 20.393 11.540 0.00 0.00 4AKE -ATOM 2820 HA TYR 4 181 10.032 21.035 11.207 0.00 0.00 4AKE -ATOM 2821 CB TYR 4 181 8.591 19.666 10.320 0.00 0.00 4AKE -ATOM 2822 HB1 TYR 4 181 7.671 19.130 10.625 0.00 0.00 4AKE -ATOM 2823 HB2 TYR 4 181 9.311 18.908 9.940 0.00 0.00 4AKE -ATOM 2824 CG TYR 4 181 8.210 20.549 9.165 0.00 0.00 4AKE -ATOM 2825 CD1 TYR 4 181 7.025 21.306 9.205 0.00 0.00 4AKE -ATOM 2826 HD1 TYR 4 181 6.413 21.311 10.094 0.00 0.00 4AKE -ATOM 2827 CE1 TYR 4 181 6.602 22.024 8.081 0.00 0.00 4AKE -ATOM 2828 HE1 TYR 4 181 5.686 22.593 8.107 0.00 0.00 4AKE -ATOM 2829 CZ TYR 4 181 7.341 21.962 6.898 0.00 0.00 4AKE -ATOM 2830 OH TYR 4 181 6.847 22.602 5.756 0.00 0.00 4AKE -ATOM 2831 HH TYR 4 181 7.460 22.409 4.995 0.00 0.00 4AKE -ATOM 2832 CD2 TYR 4 181 8.964 20.531 7.978 0.00 0.00 4AKE -ATOM 2833 HD2 TYR 4 181 9.865 19.942 7.919 0.00 0.00 4AKE -ATOM 2834 CE2 TYR 4 181 8.525 21.226 6.843 0.00 0.00 4AKE -ATOM 2835 HE2 TYR 4 181 9.081 21.177 5.914 0.00 0.00 4AKE -ATOM 2836 C TYR 4 181 8.206 21.282 12.255 0.00 0.00 4AKE -ATOM 2837 O TYR 4 181 8.353 22.498 12.333 0.00 0.00 4AKE -ATOM 2838 N TYR 4 182 7.141 20.695 12.827 0.00 0.00 4AKE -ATOM 2839 HN TYR 4 182 7.021 19.700 12.781 0.00 0.00 4AKE -ATOM 2840 CA TYR 4 182 6.076 21.463 13.448 0.00 0.00 4AKE -ATOM 2841 HA TYR 4 182 5.922 22.360 12.862 0.00 0.00 4AKE -ATOM 2842 CB TYR 4 182 4.769 20.654 13.494 0.00 0.00 4AKE -ATOM 2843 HB1 TYR 4 182 4.012 21.152 14.134 0.00 0.00 4AKE -ATOM 2844 HB2 TYR 4 182 4.966 19.631 13.877 0.00 0.00 4AKE -ATOM 2845 CG TYR 4 182 4.207 20.569 12.111 0.00 0.00 4AKE -ATOM 2846 CD1 TYR 4 182 3.766 21.736 11.464 0.00 0.00 4AKE -ATOM 2847 HD1 TYR 4 182 3.787 22.683 11.985 0.00 0.00 4AKE -ATOM 2848 CE1 TYR 4 182 3.338 21.689 10.133 0.00 0.00 4AKE -ATOM 2849 HE1 TYR 4 182 3.026 22.594 9.635 0.00 0.00 4AKE -ATOM 2850 CZ TYR 4 182 3.330 20.470 9.453 0.00 0.00 4AKE -ATOM 2851 OH TYR 4 182 2.933 20.436 8.110 0.00 0.00 4AKE -ATOM 2852 HH TYR 4 182 3.043 21.316 7.743 0.00 0.00 4AKE -ATOM 2853 CD2 TYR 4 182 4.166 19.346 11.428 0.00 0.00 4AKE -ATOM 2854 HD2 TYR 4 182 4.499 18.446 11.923 0.00 0.00 4AKE -ATOM 2855 CE2 TYR 4 182 3.729 19.294 10.098 0.00 0.00 4AKE -ATOM 2856 HE2 TYR 4 182 3.727 18.357 9.563 0.00 0.00 4AKE -ATOM 2857 C TYR 4 182 6.394 21.986 14.832 0.00 0.00 4AKE -ATOM 2858 O TYR 4 182 5.824 22.993 15.251 0.00 0.00 4AKE -ATOM 2859 N SER 4 183 7.357 21.375 15.550 0.00 0.00 4AKE -ATOM 2860 HN SER 4 183 7.720 20.488 15.262 0.00 0.00 4AKE -ATOM 2861 CA SER 4 183 7.970 21.985 16.732 0.00 0.00 4AKE -ATOM 2862 HA SER 4 183 7.196 22.184 17.460 0.00 0.00 4AKE -ATOM 2863 CB SER 4 183 9.055 21.094 17.388 0.00 0.00 4AKE -ATOM 2864 HB1 SER 4 183 9.498 21.623 18.265 0.00 0.00 4AKE -ATOM 2865 HB2 SER 4 183 9.875 20.881 16.668 0.00 0.00 4AKE -ATOM 2866 OG SER 4 183 8.485 19.865 17.842 0.00 0.00 4AKE -ATOM 2867 HG1 SER 4 183 8.254 19.337 17.058 0.00 0.00 4AKE -ATOM 2868 C SER 4 183 8.604 23.318 16.375 0.00 0.00 4AKE -ATOM 2869 O SER 4 183 8.362 24.335 17.011 0.00 0.00 4AKE -ATOM 2870 N LYS 4 184 9.345 23.349 15.249 0.00 0.00 4AKE -ATOM 2871 HN LYS 4 184 9.522 22.506 14.747 0.00 0.00 4AKE -ATOM 2872 CA LYS 4 184 9.942 24.549 14.699 0.00 0.00 4AKE -ATOM 2873 HA LYS 4 184 10.567 24.968 15.479 0.00 0.00 4AKE -ATOM 2874 CB LYS 4 184 10.818 24.163 13.487 0.00 0.00 4AKE -ATOM 2875 HB1 LYS 4 184 10.268 24.315 12.531 0.00 0.00 4AKE -ATOM 2876 HB2 LYS 4 184 11.053 23.079 13.548 0.00 0.00 4AKE -ATOM 2877 CG LYS 4 184 12.135 24.928 13.492 0.00 0.00 4AKE -ATOM 2878 HG1 LYS 4 184 12.637 24.709 14.467 0.00 0.00 4AKE -ATOM 2879 HG2 LYS 4 184 11.893 26.016 13.465 0.00 0.00 4AKE -ATOM 2880 CD LYS 4 184 13.033 24.537 12.314 0.00 0.00 4AKE -ATOM 2881 HD1 LYS 4 184 12.404 24.470 11.394 0.00 0.00 4AKE -ATOM 2882 HD2 LYS 4 184 13.452 23.520 12.492 0.00 0.00 4AKE -ATOM 2883 CE LYS 4 184 14.137 25.561 12.081 0.00 0.00 4AKE -ATOM 2884 HE1 LYS 4 184 13.687 26.525 11.751 0.00 0.00 4AKE -ATOM 2885 HE2 LYS 4 184 14.859 25.212 11.313 0.00 0.00 4AKE -ATOM 2886 NZ LYS 4 184 14.840 25.791 13.362 0.00 0.00 4AKE -ATOM 2887 HZ1 LYS 4 184 15.300 24.914 13.677 0.00 0.00 4AKE -ATOM 2888 HZ2 LYS 4 184 14.132 26.047 14.089 0.00 0.00 4AKE -ATOM 2889 HZ3 LYS 4 184 15.536 26.555 13.280 0.00 0.00 4AKE -ATOM 2890 C LYS 4 184 8.954 25.640 14.279 0.00 0.00 4AKE -ATOM 2891 O LYS 4 184 9.190 26.832 14.475 0.00 0.00 4AKE -ATOM 2892 N GLU 4 185 7.801 25.259 13.691 0.00 0.00 4AKE -ATOM 2893 HN GLU 4 185 7.676 24.303 13.433 0.00 0.00 4AKE -ATOM 2894 CA GLU 4 185 6.715 26.185 13.398 0.00 0.00 4AKE -ATOM 2895 HA GLU 4 185 7.123 27.019 12.842 0.00 0.00 4AKE -ATOM 2896 CB GLU 4 185 5.590 25.526 12.555 0.00 0.00 4AKE -ATOM 2897 HB1 GLU 4 185 4.786 26.277 12.372 0.00 0.00 4AKE -ATOM 2898 HB2 GLU 4 185 5.146 24.698 13.152 0.00 0.00 4AKE -ATOM 2899 CG GLU 4 185 6.023 24.946 11.181 0.00 0.00 4AKE -ATOM 2900 HG1 GLU 4 185 5.157 24.421 10.726 0.00 0.00 4AKE -ATOM 2901 HG2 GLU 4 185 6.838 24.206 11.315 0.00 0.00 4AKE -ATOM 2902 CD GLU 4 185 6.494 25.967 10.158 0.00 0.00 4AKE -ATOM 2903 OE1 GLU 4 185 5.721 26.882 9.763 0.00 0.00 4AKE -ATOM 2904 OE2 GLU 4 185 7.624 25.808 9.627 0.00 0.00 4AKE -ATOM 2905 C GLU 4 185 6.085 26.762 14.669 0.00 0.00 4AKE -ATOM 2906 O GLU 4 185 5.751 27.940 14.732 0.00 0.00 4AKE -ATOM 2907 N ALA 4 186 5.925 25.944 15.731 0.00 0.00 4AKE -ATOM 2908 HN ALA 4 186 6.180 24.978 15.667 0.00 0.00 4AKE -ATOM 2909 CA ALA 4 186 5.420 26.382 17.021 0.00 0.00 4AKE -ATOM 2910 HA ALA 4 186 4.529 26.968 16.848 0.00 0.00 4AKE -ATOM 2911 CB ALA 4 186 5.049 25.155 17.874 0.00 0.00 4AKE -ATOM 2912 HB1 ALA 4 186 5.948 24.532 18.075 0.00 0.00 4AKE -ATOM 2913 HB2 ALA 4 186 4.308 24.538 17.326 0.00 0.00 4AKE -ATOM 2914 HB3 ALA 4 186 4.608 25.473 18.842 0.00 0.00 4AKE -ATOM 2915 C ALA 4 186 6.381 27.288 17.788 0.00 0.00 4AKE -ATOM 2916 O ALA 4 186 5.950 28.241 18.436 0.00 0.00 4AKE -ATOM 2917 N GLU 4 187 7.701 27.031 17.695 0.00 0.00 4AKE -ATOM 2918 HN GLU 4 187 8.006 26.167 17.283 0.00 0.00 4AKE -ATOM 2919 CA GLU 4 187 8.775 27.911 18.141 0.00 0.00 4AKE -ATOM 2920 HA GLU 4 187 8.665 28.087 19.201 0.00 0.00 4AKE -ATOM 2921 CB GLU 4 187 10.149 27.258 17.839 0.00 0.00 4AKE -ATOM 2922 HB1 GLU 4 187 10.952 28.028 17.795 0.00 0.00 4AKE -ATOM 2923 HB2 GLU 4 187 10.089 26.782 16.837 0.00 0.00 4AKE -ATOM 2924 CG GLU 4 187 10.618 26.192 18.859 0.00 0.00 4AKE -ATOM 2925 HG1 GLU 4 187 9.792 25.492 19.100 0.00 0.00 4AKE -ATOM 2926 HG2 GLU 4 187 10.946 26.679 19.798 0.00 0.00 4AKE -ATOM 2927 CD GLU 4 187 11.783 25.365 18.306 0.00 0.00 4AKE -ATOM 2928 OE1 GLU 4 187 12.611 25.906 17.517 0.00 0.00 4AKE -ATOM 2929 OE2 GLU 4 187 11.842 24.155 18.639 0.00 0.00 4AKE -ATOM 2930 C GLU 4 187 8.745 29.281 17.463 0.00 0.00 4AKE -ATOM 2931 O GLU 4 187 8.930 30.315 18.101 0.00 0.00 4AKE -ATOM 2932 N ALA 4 188 8.496 29.322 16.138 0.00 0.00 4AKE -ATOM 2933 HN ALA 4 188 8.433 28.467 15.624 0.00 0.00 4AKE -ATOM 2934 CA ALA 4 188 8.306 30.558 15.400 0.00 0.00 4AKE -ATOM 2935 HA ALA 4 188 9.114 31.231 15.651 0.00 0.00 4AKE -ATOM 2936 CB ALA 4 188 8.336 30.253 13.887 0.00 0.00 4AKE -ATOM 2937 HB1 ALA 4 188 7.504 29.574 13.608 0.00 0.00 4AKE -ATOM 2938 HB2 ALA 4 188 9.294 29.760 13.621 0.00 0.00 4AKE -ATOM 2939 HB3 ALA 4 188 8.237 31.191 13.299 0.00 0.00 4AKE -ATOM 2940 C ALA 4 188 7.008 31.286 15.760 0.00 0.00 4AKE -ATOM 2941 O ALA 4 188 6.953 32.515 15.798 0.00 0.00 4AKE -ATOM 2942 N GLY 4 189 5.936 30.521 16.045 0.00 0.00 4AKE -ATOM 2943 HN GLY 4 189 6.053 29.528 16.010 0.00 0.00 4AKE -ATOM 2944 CA GLY 4 189 4.651 31.042 16.503 0.00 0.00 4AKE -ATOM 2945 HA1 GLY 4 189 4.709 32.114 16.626 0.00 0.00 4AKE -ATOM 2946 HA2 GLY 4 189 4.413 30.528 17.422 0.00 0.00 4AKE -ATOM 2947 C GLY 4 189 3.527 30.778 15.545 0.00 0.00 4AKE -ATOM 2948 O GLY 4 189 2.392 31.194 15.769 0.00 0.00 4AKE -ATOM 2949 N ASN 4 190 3.799 30.054 14.449 0.00 0.00 4AKE -ATOM 2950 HN ASN 4 190 4.730 29.705 14.335 0.00 0.00 4AKE -ATOM 2951 CA ASN 4 190 2.871 29.832 13.353 0.00 0.00 4AKE -ATOM 2952 HA ASN 4 190 2.205 30.684 13.276 0.00 0.00 4AKE -ATOM 2953 CB ASN 4 190 3.630 29.630 12.011 0.00 0.00 4AKE -ATOM 2954 HB1 ASN 4 190 2.921 29.305 11.220 0.00 0.00 4AKE -ATOM 2955 HB2 ASN 4 190 4.409 28.848 12.128 0.00 0.00 4AKE -ATOM 2956 CG ASN 4 190 4.316 30.919 11.566 0.00 0.00 4AKE -ATOM 2957 OD1 ASN 4 190 5.115 31.539 12.246 0.00 0.00 4AKE -ATOM 2958 ND2 ASN 4 190 4.006 31.347 10.314 0.00 0.00 4AKE -ATOM 2959 HD21 ASN 4 190 4.436 32.203 10.042 0.00 0.00 4AKE -ATOM 2960 HD22 ASN 4 190 3.372 30.829 9.756 0.00 0.00 4AKE -ATOM 2961 C ASN 4 190 1.974 28.619 13.571 0.00 0.00 4AKE -ATOM 2962 O ASN 4 190 1.207 28.238 12.692 0.00 0.00 4AKE -ATOM 2963 N THR 4 191 2.047 27.980 14.753 0.00 0.00 4AKE -ATOM 2964 HN THR 4 191 2.664 28.316 15.461 0.00 0.00 4AKE -ATOM 2965 CA THR 4 191 1.127 26.918 15.125 0.00 0.00 4AKE -ATOM 2966 HA THR 4 191 0.127 27.286 14.937 0.00 0.00 4AKE -ATOM 2967 CB THR 4 191 1.324 25.611 14.352 0.00 0.00 4AKE -ATOM 2968 HB THR 4 191 1.561 25.867 13.292 0.00 0.00 4AKE -ATOM 2969 OG1 THR 4 191 0.127 24.849 14.354 0.00 0.00 4AKE -ATOM 2970 HG1 THR 4 191 -0.499 25.379 13.826 0.00 0.00 4AKE -ATOM 2971 CG2 THR 4 191 2.470 24.736 14.894 0.00 0.00 4AKE -ATOM 2972 HG21 THR 4 191 2.206 24.285 15.873 0.00 0.00 4AKE -ATOM 2973 HG22 THR 4 191 3.392 25.339 15.015 0.00 0.00 4AKE -ATOM 2974 HG23 THR 4 191 2.683 23.906 14.190 0.00 0.00 4AKE -ATOM 2975 C THR 4 191 1.232 26.672 16.614 0.00 0.00 4AKE -ATOM 2976 O THR 4 191 2.092 27.223 17.294 0.00 0.00 4AKE -ATOM 2977 N LYS 4 192 0.355 25.830 17.184 0.00 0.00 4AKE -ATOM 2978 HN LYS 4 192 -0.396 25.455 16.635 0.00 0.00 4AKE -ATOM 2979 CA LYS 4 192 0.450 25.396 18.558 0.00 0.00 4AKE -ATOM 2980 HA LYS 4 192 1.297 25.872 19.033 0.00 0.00 4AKE -ATOM 2981 CB LYS 4 192 -0.832 25.790 19.317 0.00 0.00 4AKE -ATOM 2982 HB1 LYS 4 192 -1.663 25.088 19.084 0.00 0.00 4AKE -ATOM 2983 HB2 LYS 4 192 -1.142 26.774 18.892 0.00 0.00 4AKE -ATOM 2984 CG LYS 4 192 -0.655 25.963 20.831 0.00 0.00 4AKE -ATOM 2985 HG1 LYS 4 192 0.392 26.286 21.038 0.00 0.00 4AKE -ATOM 2986 HG2 LYS 4 192 -0.823 24.989 21.344 0.00 0.00 4AKE -ATOM 2987 CD LYS 4 192 -1.622 27.046 21.330 0.00 0.00 4AKE -ATOM 2988 HD1 LYS 4 192 -2.662 26.710 21.107 0.00 0.00 4AKE -ATOM 2989 HD2 LYS 4 192 -1.423 27.954 20.709 0.00 0.00 4AKE -ATOM 2990 CE LYS 4 192 -1.476 27.396 22.806 0.00 0.00 4AKE -ATOM 2991 HE1 LYS 4 192 -0.425 27.681 23.039 0.00 0.00 4AKE -ATOM 2992 HE2 LYS 4 192 -1.777 26.542 23.451 0.00 0.00 4AKE -ATOM 2993 NZ LYS 4 192 -2.351 28.551 23.102 0.00 0.00 4AKE -ATOM 2994 HZ1 LYS 4 192 -3.335 28.298 22.867 0.00 0.00 4AKE -ATOM 2995 HZ2 LYS 4 192 -2.062 29.354 22.505 0.00 0.00 4AKE -ATOM 2996 HZ3 LYS 4 192 -2.285 28.816 24.104 0.00 0.00 4AKE -ATOM 2997 C LYS 4 192 0.682 23.900 18.612 0.00 0.00 4AKE -ATOM 2998 O LYS 4 192 -0.128 23.102 18.150 0.00 0.00 4AKE -ATOM 2999 N TYR 4 193 1.823 23.466 19.171 0.00 0.00 4AKE -ATOM 3000 HN TYR 4 193 2.484 24.089 19.572 0.00 0.00 4AKE -ATOM 3001 CA TYR 4 193 2.171 22.061 19.220 0.00 0.00 4AKE -ATOM 3002 HA TYR 4 193 1.633 21.524 18.449 0.00 0.00 4AKE -ATOM 3003 CB TYR 4 193 3.696 21.899 18.987 0.00 0.00 4AKE -ATOM 3004 HB1 TYR 4 193 4.287 22.141 19.896 0.00 0.00 4AKE -ATOM 3005 HB2 TYR 4 193 4.013 22.589 18.178 0.00 0.00 4AKE -ATOM 3006 CG TYR 4 193 4.038 20.514 18.526 0.00 0.00 4AKE -ATOM 3007 CD1 TYR 4 193 4.312 19.485 19.442 0.00 0.00 4AKE -ATOM 3008 HD1 TYR 4 193 4.290 19.685 20.502 0.00 0.00 4AKE -ATOM 3009 CE1 TYR 4 193 4.614 18.194 18.984 0.00 0.00 4AKE -ATOM 3010 HE1 TYR 4 193 4.824 17.404 19.690 0.00 0.00 4AKE -ATOM 3011 CZ TYR 4 193 4.647 17.933 17.609 0.00 0.00 4AKE -ATOM 3012 OH TYR 4 193 4.943 16.659 17.103 0.00 0.00 4AKE -ATOM 3013 HH TYR 4 193 5.143 16.077 17.882 0.00 0.00 4AKE -ATOM 3014 CD2 TYR 4 193 4.078 20.237 17.152 0.00 0.00 4AKE -ATOM 3015 HD2 TYR 4 193 3.878 21.027 16.444 0.00 0.00 4AKE -ATOM 3016 CE2 TYR 4 193 4.377 18.948 16.698 0.00 0.00 4AKE -ATOM 3017 HE2 TYR 4 193 4.402 18.715 15.648 0.00 0.00 4AKE -ATOM 3018 C TYR 4 193 1.769 21.476 20.563 0.00 0.00 4AKE -ATOM 3019 O TYR 4 193 2.018 22.067 21.613 0.00 0.00 4AKE -ATOM 3020 N ALA 4 194 1.133 20.295 20.568 0.00 0.00 4AKE -ATOM 3021 HN ALA 4 194 0.863 19.842 19.712 0.00 0.00 4AKE -ATOM 3022 CA ALA 4 194 0.919 19.568 21.793 0.00 0.00 4AKE -ATOM 3023 HA ALA 4 194 1.710 19.813 22.492 0.00 0.00 4AKE -ATOM 3024 CB ALA 4 194 -0.440 19.899 22.436 0.00 0.00 4AKE -ATOM 3025 HB1 ALA 4 194 -1.269 19.619 21.755 0.00 0.00 4AKE -ATOM 3026 HB2 ALA 4 194 -0.503 20.989 22.636 0.00 0.00 4AKE -ATOM 3027 HB3 ALA 4 194 -0.570 19.356 23.396 0.00 0.00 4AKE -ATOM 3028 C ALA 4 194 1.035 18.082 21.541 0.00 0.00 4AKE -ATOM 3029 O ALA 4 194 0.714 17.565 20.476 0.00 0.00 4AKE -ATOM 3030 N LYS 4 195 1.525 17.362 22.553 0.00 0.00 4AKE -ATOM 3031 HN LYS 4 195 1.748 17.783 23.423 0.00 0.00 4AKE -ATOM 3032 CA LYS 4 195 1.741 15.943 22.502 0.00 0.00 4AKE -ATOM 3033 HA LYS 4 195 1.490 15.537 21.533 0.00 0.00 4AKE -ATOM 3034 CB LYS 4 195 3.222 15.694 22.832 0.00 0.00 4AKE -ATOM 3035 HB1 LYS 4 195 3.439 16.112 23.840 0.00 0.00 4AKE -ATOM 3036 HB2 LYS 4 195 3.840 16.254 22.091 0.00 0.00 4AKE -ATOM 3037 CG LYS 4 195 3.684 14.242 22.795 0.00 0.00 4AKE -ATOM 3038 HG1 LYS 4 195 3.641 13.852 21.749 0.00 0.00 4AKE -ATOM 3039 HG2 LYS 4 195 3.025 13.591 23.415 0.00 0.00 4AKE -ATOM 3040 CD LYS 4 195 5.128 14.162 23.309 0.00 0.00 4AKE -ATOM 3041 HD1 LYS 4 195 5.140 14.529 24.359 0.00 0.00 4AKE -ATOM 3042 HD2 LYS 4 195 5.767 14.820 22.678 0.00 0.00 4AKE -ATOM 3043 CE LYS 4 195 5.625 12.732 23.237 0.00 0.00 4AKE -ATOM 3044 HE1 LYS 4 195 5.689 12.368 22.187 0.00 0.00 4AKE -ATOM 3045 HE2 LYS 4 195 4.898 12.115 23.809 0.00 0.00 4AKE -ATOM 3046 NZ LYS 4 195 6.935 12.535 23.869 0.00 0.00 4AKE -ATOM 3047 HZ1 LYS 4 195 6.874 12.793 24.870 0.00 0.00 4AKE -ATOM 3048 HZ2 LYS 4 195 7.642 13.094 23.356 0.00 0.00 4AKE -ATOM 3049 HZ3 LYS 4 195 7.120 11.505 23.783 0.00 0.00 4AKE -ATOM 3050 C LYS 4 195 0.843 15.305 23.536 0.00 0.00 4AKE -ATOM 3051 O LYS 4 195 0.766 15.774 24.671 0.00 0.00 4AKE -ATOM 3052 N VAL 4 196 0.120 14.240 23.160 0.00 0.00 4AKE -ATOM 3053 HN VAL 4 196 0.203 13.870 22.227 0.00 0.00 4AKE -ATOM 3054 CA VAL 4 196 -0.736 13.505 24.067 0.00 0.00 4AKE -ATOM 3055 HA VAL 4 196 -0.730 13.982 25.036 0.00 0.00 4AKE -ATOM 3056 CB VAL 4 196 -2.201 13.421 23.621 0.00 0.00 4AKE -ATOM 3057 HB VAL 4 196 -2.798 12.950 24.439 0.00 0.00 4AKE -ATOM 3058 CG1 VAL 4 196 -2.732 14.849 23.393 0.00 0.00 4AKE -ATOM 3059 HG11 VAL 4 196 -2.232 15.311 22.514 0.00 0.00 4AKE -ATOM 3060 HG12 VAL 4 196 -2.543 15.486 24.282 0.00 0.00 4AKE -ATOM 3061 HG13 VAL 4 196 -3.824 14.821 23.197 0.00 0.00 4AKE -ATOM 3062 CG2 VAL 4 196 -2.390 12.579 22.344 0.00 0.00 4AKE -ATOM 3063 HG21 VAL 4 196 -2.072 11.526 22.502 0.00 0.00 4AKE -ATOM 3064 HG22 VAL 4 196 -1.806 13.006 21.503 0.00 0.00 4AKE -ATOM 3065 HG23 VAL 4 196 -3.460 12.572 22.051 0.00 0.00 4AKE -ATOM 3066 C VAL 4 196 -0.162 12.123 24.271 0.00 0.00 4AKE -ATOM 3067 O VAL 4 196 0.458 11.541 23.381 0.00 0.00 4AKE -ATOM 3068 N ASP 4 197 -0.381 11.552 25.468 0.00 0.00 4AKE -ATOM 3069 HN ASP 4 197 -0.863 12.029 26.191 0.00 0.00 4AKE -ATOM 3070 CA ASP 4 197 -0.123 10.158 25.736 0.00 0.00 4AKE -ATOM 3071 HA ASP 4 197 0.811 9.860 25.273 0.00 0.00 4AKE -ATOM 3072 CB ASP 4 197 -0.030 9.952 27.270 0.00 0.00 4AKE -ATOM 3073 HB1 ASP 4 197 -0.969 10.282 27.757 0.00 0.00 4AKE -ATOM 3074 HB2 ASP 4 197 0.813 10.552 27.669 0.00 0.00 4AKE -ATOM 3075 CG ASP 4 197 0.208 8.514 27.694 0.00 0.00 4AKE -ATOM 3076 OD1 ASP 4 197 0.223 7.599 26.830 0.00 0.00 4AKE -ATOM 3077 OD2 ASP 4 197 0.325 8.318 28.925 0.00 0.00 4AKE -ATOM 3078 C ASP 4 197 -1.251 9.358 25.094 0.00 0.00 4AKE -ATOM 3079 O ASP 4 197 -2.420 9.448 25.471 0.00 0.00 4AKE -ATOM 3080 N GLY 4 198 -0.918 8.573 24.058 0.00 0.00 4AKE -ATOM 3081 HN GLY 4 198 0.048 8.504 23.775 0.00 0.00 4AKE -ATOM 3082 CA GLY 4 198 -1.889 7.775 23.343 0.00 0.00 4AKE -ATOM 3083 HA1 GLY 4 198 -1.532 7.681 22.330 0.00 0.00 4AKE -ATOM 3084 HA2 GLY 4 198 -2.865 8.237 23.404 0.00 0.00 4AKE -ATOM 3085 C GLY 4 198 -2.007 6.389 23.903 0.00 0.00 4AKE -ATOM 3086 O GLY 4 198 -2.659 5.538 23.298 0.00 0.00 4AKE -ATOM 3087 N THR 4 199 -1.367 6.101 25.058 0.00 0.00 4AKE -ATOM 3088 HN THR 4 199 -0.798 6.798 25.527 0.00 0.00 4AKE -ATOM 3089 CA THR 4 199 -1.472 4.816 25.746 0.00 0.00 4AKE -ATOM 3090 HA THR 4 199 -1.641 4.057 25.004 0.00 0.00 4AKE -ATOM 3091 CB THR 4 199 -0.236 4.361 26.518 0.00 0.00 4AKE -ATOM 3092 HB THR 4 199 -0.392 3.306 26.853 0.00 0.00 4AKE -ATOM 3093 OG1 THR 4 199 0.065 5.114 27.679 0.00 0.00 4AKE -ATOM 3094 HG1 THR 4 199 0.214 6.061 27.418 0.00 0.00 4AKE -ATOM 3095 CG2 THR 4 199 0.979 4.407 25.593 0.00 0.00 4AKE -ATOM 3096 HG21 THR 4 199 1.205 5.456 25.297 0.00 0.00 4AKE -ATOM 3097 HG22 THR 4 199 0.792 3.808 24.680 0.00 0.00 4AKE -ATOM 3098 HG23 THR 4 199 1.870 4.002 26.119 0.00 0.00 4AKE -ATOM 3099 C THR 4 199 -2.660 4.755 26.664 0.00 0.00 4AKE -ATOM 3100 O THR 4 199 -3.188 3.670 26.910 0.00 0.00 4AKE -ATOM 3101 N LYS 4 200 -3.124 5.924 27.142 0.00 0.00 4AKE -ATOM 3102 HN LYS 4 200 -2.619 6.762 26.942 0.00 0.00 4AKE -ATOM 3103 CA LYS 4 200 -4.283 6.077 27.992 0.00 0.00 4AKE -ATOM 3104 HA LYS 4 200 -4.053 5.579 28.921 0.00 0.00 4AKE -ATOM 3105 CB LYS 4 200 -4.538 7.576 28.255 0.00 0.00 4AKE -ATOM 3106 HB1 LYS 4 200 -5.535 7.722 28.732 0.00 0.00 4AKE -ATOM 3107 HB2 LYS 4 200 -4.552 8.118 27.285 0.00 0.00 4AKE -ATOM 3108 CG LYS 4 200 -3.521 8.254 29.171 0.00 0.00 4AKE -ATOM 3109 HG1 LYS 4 200 -2.513 8.275 28.699 0.00 0.00 4AKE -ATOM 3110 HG2 LYS 4 200 -3.444 7.688 30.128 0.00 0.00 4AKE -ATOM 3111 CD LYS 4 200 -4.022 9.668 29.462 0.00 0.00 4AKE -ATOM 3112 HD1 LYS 4 200 -5.008 9.558 29.973 0.00 0.00 4AKE -ATOM 3113 HD2 LYS 4 200 -4.194 10.196 28.493 0.00 0.00 4AKE -ATOM 3114 CE LYS 4 200 -3.098 10.493 30.338 0.00 0.00 4AKE -ATOM 3115 HE1 LYS 4 200 -2.159 10.746 29.799 0.00 0.00 4AKE -ATOM 3116 HE2 LYS 4 200 -2.860 9.964 31.287 0.00 0.00 4AKE -ATOM 3117 NZ LYS 4 200 -3.822 11.725 30.659 0.00 0.00 4AKE -ATOM 3118 HZ1 LYS 4 200 -4.680 11.499 31.196 0.00 0.00 4AKE -ATOM 3119 HZ2 LYS 4 200 -4.152 12.154 29.738 0.00 0.00 4AKE -ATOM 3120 HZ3 LYS 4 200 -3.240 12.432 31.126 0.00 0.00 4AKE -ATOM 3121 C LYS 4 200 -5.587 5.506 27.421 0.00 0.00 4AKE -ATOM 3122 O LYS 4 200 -5.705 5.239 26.219 0.00 0.00 4AKE -ATOM 3123 N PRO 4 201 -6.627 5.338 28.235 0.00 0.00 4AKE -ATOM 3124 CD PRO 4 201 -6.527 5.166 29.692 0.00 0.00 4AKE -ATOM 3125 HD1 PRO 4 201 -6.555 6.164 30.189 0.00 0.00 4AKE -ATOM 3126 HD2 PRO 4 201 -5.605 4.622 29.994 0.00 0.00 4AKE -ATOM 3127 CA PRO 4 201 -7.944 4.986 27.731 0.00 0.00 4AKE -ATOM 3128 HA PRO 4 201 -7.848 4.062 27.181 0.00 0.00 4AKE -ATOM 3129 CB PRO 4 201 -8.783 4.854 29.015 0.00 0.00 4AKE -ATOM 3130 HB1 PRO 4 201 -9.642 4.166 28.901 0.00 0.00 4AKE -ATOM 3131 HB2 PRO 4 201 -9.140 5.854 29.355 0.00 0.00 4AKE -ATOM 3132 CG PRO 4 201 -7.773 4.363 30.055 0.00 0.00 4AKE -ATOM 3133 HG1 PRO 4 201 -8.093 4.565 31.101 0.00 0.00 4AKE -ATOM 3134 HG2 PRO 4 201 -7.569 3.279 29.923 0.00 0.00 4AKE -ATOM 3135 C PRO 4 201 -8.517 6.041 26.797 0.00 0.00 4AKE -ATOM 3136 O PRO 4 201 -8.275 7.230 26.977 0.00 0.00 4AKE -ATOM 3137 N VAL 4 202 -9.314 5.632 25.793 0.00 0.00 4AKE -ATOM 3138 HN VAL 4 202 -9.448 4.657 25.667 0.00 0.00 4AKE -ATOM 3139 CA VAL 4 202 -9.887 6.484 24.750 0.00 0.00 4AKE -ATOM 3140 HA VAL 4 202 -9.072 6.866 24.149 0.00 0.00 4AKE -ATOM 3141 CB VAL 4 202 -10.785 5.612 23.867 0.00 0.00 4AKE -ATOM 3142 HB VAL 4 202 -11.499 5.048 24.510 0.00 0.00 4AKE -ATOM 3143 CG1 VAL 4 202 -11.593 6.436 22.849 0.00 0.00 4AKE -ATOM 3144 HG11 VAL 4 202 -10.915 7.074 22.244 0.00 0.00 4AKE -ATOM 3145 HG12 VAL 4 202 -12.342 7.086 23.345 0.00 0.00 4AKE -ATOM 3146 HG13 VAL 4 202 -12.133 5.758 22.152 0.00 0.00 4AKE -ATOM 3147 CG2 VAL 4 202 -9.899 4.599 23.109 0.00 0.00 4AKE -ATOM 3148 HG21 VAL 4 202 -9.328 3.940 23.794 0.00 0.00 4AKE -ATOM 3149 HG22 VAL 4 202 -9.177 5.140 22.459 0.00 0.00 4AKE -ATOM 3150 HG23 VAL 4 202 -10.530 3.959 22.455 0.00 0.00 4AKE -ATOM 3151 C VAL 4 202 -10.625 7.718 25.287 0.00 0.00 4AKE -ATOM 3152 O VAL 4 202 -10.499 8.838 24.796 0.00 0.00 4AKE -ATOM 3153 N ALA 4 203 -11.390 7.556 26.383 0.00 0.00 4AKE -ATOM 3154 HN ALA 4 203 -11.460 6.658 26.799 0.00 0.00 4AKE -ATOM 3155 CA ALA 4 203 -12.064 8.652 27.050 0.00 0.00 4AKE -ATOM 3156 HA ALA 4 203 -12.583 9.231 26.298 0.00 0.00 4AKE -ATOM 3157 CB ALA 4 203 -13.094 8.076 28.038 0.00 0.00 4AKE -ATOM 3158 HB1 ALA 4 203 -12.586 7.495 28.838 0.00 0.00 4AKE -ATOM 3159 HB2 ALA 4 203 -13.799 7.404 27.505 0.00 0.00 4AKE -ATOM 3160 HB3 ALA 4 203 -13.677 8.894 28.512 0.00 0.00 4AKE -ATOM 3161 C ALA 4 203 -11.130 9.628 27.776 0.00 0.00 4AKE -ATOM 3162 O ALA 4 203 -11.419 10.819 27.883 0.00 0.00 4AKE -ATOM 3163 N GLU 4 204 -9.969 9.161 28.262 0.00 0.00 4AKE -ATOM 3164 HN GLU 4 204 -9.692 8.212 28.131 0.00 0.00 4AKE -ATOM 3165 CA GLU 4 204 -8.961 10.002 28.876 0.00 0.00 4AKE -ATOM 3166 HA GLU 4 204 -9.444 10.737 29.504 0.00 0.00 4AKE -ATOM 3167 CB GLU 4 204 -8.014 9.173 29.755 0.00 0.00 4AKE -ATOM 3168 HB1 GLU 4 204 -7.055 9.722 29.888 0.00 0.00 4AKE -ATOM 3169 HB2 GLU 4 204 -7.777 8.204 29.263 0.00 0.00 4AKE -ATOM 3170 CG GLU 4 204 -8.577 8.917 31.167 0.00 0.00 4AKE -ATOM 3171 HG1 GLU 4 204 -9.485 8.282 31.139 0.00 0.00 4AKE -ATOM 3172 HG2 GLU 4 204 -8.817 9.875 31.670 0.00 0.00 4AKE -ATOM 3173 CD GLU 4 204 -7.521 8.230 32.017 0.00 0.00 4AKE -ATOM 3174 OE1 GLU 4 204 -6.437 8.853 32.190 0.00 0.00 4AKE -ATOM 3175 OE2 GLU 4 204 -7.788 7.096 32.479 0.00 0.00 4AKE -ATOM 3176 C GLU 4 204 -8.165 10.781 27.842 0.00 0.00 4AKE -ATOM 3177 O GLU 4 204 -7.955 11.980 27.999 0.00 0.00 4AKE -ATOM 3178 N VAL 4 205 -7.767 10.144 26.717 0.00 0.00 4AKE -ATOM 3179 HN VAL 4 205 -7.874 9.150 26.646 0.00 0.00 4AKE -ATOM 3180 CA VAL 4 205 -7.171 10.839 25.574 0.00 0.00 4AKE -ATOM 3181 HA VAL 4 205 -6.290 11.353 25.934 0.00 0.00 4AKE -ATOM 3182 CB VAL 4 205 -6.761 9.906 24.434 0.00 0.00 4AKE -ATOM 3183 HB VAL 4 205 -7.663 9.428 23.986 0.00 0.00 4AKE -ATOM 3184 CG1 VAL 4 205 -5.998 10.702 23.351 0.00 0.00 4AKE -ATOM 3185 HG11 VAL 4 205 -5.106 11.190 23.803 0.00 0.00 4AKE -ATOM 3186 HG12 VAL 4 205 -6.630 11.487 22.889 0.00 0.00 4AKE -ATOM 3187 HG13 VAL 4 205 -5.647 10.017 22.553 0.00 0.00 4AKE -ATOM 3188 CG2 VAL 4 205 -5.835 8.803 24.971 0.00 0.00 4AKE -ATOM 3189 HG21 VAL 4 205 -6.337 8.168 25.727 0.00 0.00 4AKE -ATOM 3190 HG22 VAL 4 205 -4.932 9.257 25.435 0.00 0.00 4AKE -ATOM 3191 HG23 VAL 4 205 -5.497 8.142 24.146 0.00 0.00 4AKE -ATOM 3192 C VAL 4 205 -8.115 11.901 25.023 0.00 0.00 4AKE -ATOM 3193 O VAL 4 205 -7.718 13.037 24.753 0.00 0.00 4AKE -ATOM 3194 N ARG 4 206 -9.425 11.588 24.911 0.00 0.00 4AKE -ATOM 3195 HN ARG 4 206 -9.709 10.635 25.061 0.00 0.00 4AKE -ATOM 3196 CA ARG 4 206 -10.474 12.567 24.655 0.00 0.00 4AKE -ATOM 3197 HA ARG 4 206 -10.302 12.975 23.669 0.00 0.00 4AKE -ATOM 3198 CB ARG 4 206 -11.884 11.912 24.694 0.00 0.00 4AKE -ATOM 3199 HB1 ARG 4 206 -12.051 11.499 25.709 0.00 0.00 4AKE -ATOM 3200 HB2 ARG 4 206 -11.905 11.055 23.987 0.00 0.00 4AKE -ATOM 3201 CG ARG 4 206 -13.033 12.891 24.373 0.00 0.00 4AKE -ATOM 3202 HG1 ARG 4 206 -12.976 13.168 23.300 0.00 0.00 4AKE -ATOM 3203 HG2 ARG 4 206 -12.886 13.831 24.954 0.00 0.00 4AKE -ATOM 3204 CD ARG 4 206 -14.438 12.370 24.688 0.00 0.00 4AKE -ATOM 3205 HD1 ARG 4 206 -14.470 11.920 25.706 0.00 0.00 4AKE -ATOM 3206 HD2 ARG 4 206 -14.749 11.619 23.925 0.00 0.00 4AKE -ATOM 3207 NE ARG 4 206 -15.337 13.569 24.668 0.00 0.00 4AKE -ATOM 3208 HE ARG 4 206 -14.939 14.502 24.810 0.00 0.00 4AKE -ATOM 3209 CZ ARG 4 206 -16.644 13.549 24.397 0.00 0.00 4AKE -ATOM 3210 NH1 ARG 4 206 -17.335 12.418 24.301 0.00 0.00 4AKE -ATOM 3211 HH11 ARG 4 206 -16.864 11.566 24.446 0.00 0.00 4AKE -ATOM 3212 HH12 ARG 4 206 -18.281 12.458 24.001 0.00 0.00 4AKE -ATOM 3213 NH2 ARG 4 206 -17.268 14.704 24.222 0.00 0.00 4AKE -ATOM 3214 HH21 ARG 4 206 -18.167 14.711 23.802 0.00 0.00 4AKE -ATOM 3215 HH22 ARG 4 206 -16.711 15.526 24.344 0.00 0.00 4AKE -ATOM 3216 C ARG 4 206 -10.429 13.759 25.611 0.00 0.00 4AKE -ATOM 3217 O ARG 4 206 -10.400 14.905 25.175 0.00 0.00 4AKE -ATOM 3218 N ALA 4 207 -10.382 13.521 26.933 0.00 0.00 4AKE -ATOM 3219 HN ALA 4 207 -10.398 12.578 27.270 0.00 0.00 4AKE -ATOM 3220 CA ALA 4 207 -10.303 14.556 27.946 0.00 0.00 4AKE -ATOM 3221 HA ALA 4 207 -11.145 15.219 27.795 0.00 0.00 4AKE -ATOM 3222 CB ALA 4 207 -10.406 13.905 29.338 0.00 0.00 4AKE -ATOM 3223 HB1 ALA 4 207 -9.529 13.249 29.528 0.00 0.00 4AKE -ATOM 3224 HB2 ALA 4 207 -11.322 13.277 29.392 0.00 0.00 4AKE -ATOM 3225 HB3 ALA 4 207 -10.460 14.678 30.131 0.00 0.00 4AKE -ATOM 3226 C ALA 4 207 -9.048 15.434 27.898 0.00 0.00 4AKE -ATOM 3227 O ALA 4 207 -9.112 16.636 28.151 0.00 0.00 4AKE -ATOM 3228 N ASP 4 208 -7.866 14.868 27.583 0.00 0.00 4AKE -ATOM 3229 HN ASP 4 208 -7.786 13.871 27.487 0.00 0.00 4AKE -ATOM 3230 CA ASP 4 208 -6.654 15.647 27.382 0.00 0.00 4AKE -ATOM 3231 HA ASP 4 208 -6.547 16.343 28.198 0.00 0.00 4AKE -ATOM 3232 CB ASP 4 208 -5.401 14.761 27.324 0.00 0.00 4AKE -ATOM 3233 HB1 ASP 4 208 -4.494 15.371 27.122 0.00 0.00 4AKE -ATOM 3234 HB2 ASP 4 208 -5.496 14.000 26.518 0.00 0.00 4AKE -ATOM 3235 CG ASP 4 208 -5.184 14.059 28.638 0.00 0.00 4AKE -ATOM 3236 OD1 ASP 4 208 -5.491 14.604 29.739 0.00 0.00 4AKE -ATOM 3237 OD2 ASP 4 208 -4.629 12.938 28.566 0.00 0.00 4AKE -ATOM 3238 C ASP 4 208 -6.709 16.484 26.117 0.00 0.00 4AKE -ATOM 3239 O ASP 4 208 -6.301 17.644 26.108 0.00 0.00 4AKE -ATOM 3240 N LEU 4 209 -7.256 15.935 25.021 0.00 0.00 4AKE -ATOM 3241 HN LEU 4 209 -7.535 14.970 25.030 0.00 0.00 4AKE -ATOM 3242 CA LEU 4 209 -7.516 16.679 23.805 0.00 0.00 4AKE -ATOM 3243 HA LEU 4 209 -6.593 17.142 23.486 0.00 0.00 4AKE -ATOM 3244 CB LEU 4 209 -8.068 15.746 22.715 0.00 0.00 4AKE -ATOM 3245 HB1 LEU 4 209 -8.516 16.347 21.891 0.00 0.00 4AKE -ATOM 3246 HB2 LEU 4 209 -8.877 15.120 23.154 0.00 0.00 4AKE -ATOM 3247 CG LEU 4 209 -7.010 14.830 22.090 0.00 0.00 4AKE -ATOM 3248 HG LEU 4 209 -6.520 14.221 22.887 0.00 0.00 4AKE -ATOM 3249 CD1 LEU 4 209 -7.712 13.888 21.118 0.00 0.00 4AKE -ATOM 3250 HD11 LEU 4 209 -8.231 14.467 20.325 0.00 0.00 4AKE -ATOM 3251 HD12 LEU 4 209 -8.458 13.281 21.670 0.00 0.00 4AKE -ATOM 3252 HD13 LEU 4 209 -6.976 13.208 20.645 0.00 0.00 4AKE -ATOM 3253 CD2 LEU 4 209 -5.942 15.646 21.361 0.00 0.00 4AKE -ATOM 3254 HD21 LEU 4 209 -5.284 16.179 22.080 0.00 0.00 4AKE -ATOM 3255 HD22 LEU 4 209 -6.451 16.401 20.727 0.00 0.00 4AKE -ATOM 3256 HD23 LEU 4 209 -5.306 15.000 20.722 0.00 0.00 4AKE -ATOM 3257 C LEU 4 209 -8.492 17.826 23.992 0.00 0.00 4AKE -ATOM 3258 O LEU 4 209 -8.234 18.939 23.555 0.00 0.00 4AKE -ATOM 3259 N GLU 4 210 -9.620 17.574 24.690 0.00 0.00 4AKE -ATOM 3260 HN GLU 4 210 -9.834 16.635 24.967 0.00 0.00 4AKE -ATOM 3261 CA GLU 4 210 -10.594 18.585 25.069 0.00 0.00 4AKE -ATOM 3262 HA GLU 4 210 -10.983 18.989 24.145 0.00 0.00 4AKE -ATOM 3263 CB GLU 4 210 -11.783 17.915 25.839 0.00 0.00 4AKE -ATOM 3264 HB1 GLU 4 210 -11.790 18.219 26.906 0.00 0.00 4AKE -ATOM 3265 HB2 GLU 4 210 -11.662 16.813 25.805 0.00 0.00 4AKE -ATOM 3266 CG GLU 4 210 -13.136 18.265 25.169 0.00 0.00 4AKE -ATOM 3267 HG1 GLU 4 210 -13.025 18.199 24.073 0.00 0.00 4AKE -ATOM 3268 HG2 GLU 4 210 -13.324 19.330 25.418 0.00 0.00 4AKE -ATOM 3269 CD GLU 4 210 -14.398 17.458 25.500 0.00 0.00 4AKE -ATOM 3270 OE1 GLU 4 210 -14.497 16.225 25.249 0.00 0.00 4AKE -ATOM 3271 OE2 GLU 4 210 -15.374 18.166 25.862 0.00 0.00 4AKE -ATOM 3272 C GLU 4 210 -9.962 19.784 25.794 0.00 0.00 4AKE -ATOM 3273 O GLU 4 210 -10.169 20.939 25.432 0.00 0.00 4AKE -ATOM 3274 N LYS 4 211 -9.068 19.525 26.772 0.00 0.00 4AKE -ATOM 3275 HN LYS 4 211 -8.911 18.572 27.026 0.00 0.00 4AKE -ATOM 3276 CA LYS 4 211 -8.263 20.534 27.453 0.00 0.00 4AKE -ATOM 3277 HA LYS 4 211 -8.936 21.228 27.939 0.00 0.00 4AKE -ATOM 3278 CB LYS 4 211 -7.361 19.848 28.508 0.00 0.00 4AKE -ATOM 3279 HB1 LYS 4 211 -6.533 20.521 28.826 0.00 0.00 4AKE -ATOM 3280 HB2 LYS 4 211 -6.895 18.960 28.027 0.00 0.00 4AKE -ATOM 3281 CG LYS 4 211 -8.128 19.406 29.756 0.00 0.00 4AKE -ATOM 3282 HG1 LYS 4 211 -9.078 18.925 29.424 0.00 0.00 4AKE -ATOM 3283 HG2 LYS 4 211 -8.394 20.301 30.361 0.00 0.00 4AKE -ATOM 3284 CD LYS 4 211 -7.315 18.393 30.572 0.00 0.00 4AKE -ATOM 3285 HD1 LYS 4 211 -6.423 18.893 31.010 0.00 0.00 4AKE -ATOM 3286 HD2 LYS 4 211 -6.950 17.630 29.844 0.00 0.00 4AKE -ATOM 3287 CE LYS 4 211 -8.151 17.703 31.644 0.00 0.00 4AKE -ATOM 3288 HE1 LYS 4 211 -9.167 17.475 31.249 0.00 0.00 4AKE -ATOM 3289 HE2 LYS 4 211 -8.252 18.353 32.542 0.00 0.00 4AKE -ATOM 3290 NZ LYS 4 211 -7.505 16.428 32.020 0.00 0.00 4AKE -ATOM 3291 HZ1 LYS 4 211 -6.563 16.608 32.416 0.00 0.00 4AKE -ATOM 3292 HZ2 LYS 4 211 -7.376 15.838 31.164 0.00 0.00 4AKE -ATOM 3293 HZ3 LYS 4 211 -8.090 15.915 32.708 0.00 0.00 4AKE -ATOM 3294 C LYS 4 211 -7.337 21.397 26.587 0.00 0.00 4AKE -ATOM 3295 O LYS 4 211 -7.040 22.531 26.927 0.00 0.00 4AKE -ATOM 3296 N ILE 4 212 -6.817 20.855 25.470 0.00 0.00 4AKE -ATOM 3297 HN ILE 4 212 -7.067 19.928 25.201 0.00 0.00 4AKE -ATOM 3298 CA ILE 4 212 -5.863 21.557 24.621 0.00 0.00 4AKE -ATOM 3299 HA ILE 4 212 -5.241 22.190 25.237 0.00 0.00 4AKE -ATOM 3300 CB ILE 4 212 -4.947 20.529 23.941 0.00 0.00 4AKE -ATOM 3301 HB ILE 4 212 -5.589 19.723 23.511 0.00 0.00 4AKE -ATOM 3302 CG2 ILE 4 212 -4.112 21.156 22.802 0.00 0.00 4AKE -ATOM 3303 HG21 ILE 4 212 -3.561 22.045 23.172 0.00 0.00 4AKE -ATOM 3304 HG22 ILE 4 212 -4.763 21.462 21.955 0.00 0.00 4AKE -ATOM 3305 HG23 ILE 4 212 -3.378 20.421 22.415 0.00 0.00 4AKE -ATOM 3306 CG1 ILE 4 212 -4.015 19.889 25.004 0.00 0.00 4AKE -ATOM 3307 HG11 ILE 4 212 -4.590 19.704 25.939 0.00 0.00 4AKE -ATOM 3308 HG12 ILE 4 212 -3.208 20.612 25.254 0.00 0.00 4AKE -ATOM 3309 CD ILE 4 212 -3.399 18.551 24.573 0.00 0.00 4AKE -ATOM 3310 HD1 ILE 4 212 -2.818 18.653 23.634 0.00 0.00 4AKE -ATOM 3311 HD2 ILE 4 212 -4.200 17.798 24.412 0.00 0.00 4AKE -ATOM 3312 HD3 ILE 4 212 -2.721 18.166 25.366 0.00 0.00 4AKE -ATOM 3313 C ILE 4 212 -6.568 22.501 23.640 0.00 0.00 4AKE -ATOM 3314 O ILE 4 212 -6.027 23.525 23.221 0.00 0.00 4AKE -ATOM 3315 N LEU 4 213 -7.821 22.174 23.256 0.00 0.00 4AKE -ATOM 3316 HN LEU 4 213 -8.261 21.371 23.652 0.00 0.00 4AKE -ATOM 3317 CA LEU 4 213 -8.565 22.897 22.240 0.00 0.00 4AKE -ATOM 3318 HA LEU 4 213 -7.879 23.473 21.639 0.00 0.00 4AKE -ATOM 3319 CB LEU 4 213 -9.298 21.903 21.301 0.00 0.00 4AKE -ATOM 3320 HB1 LEU 4 213 -9.802 22.471 20.489 0.00 0.00 4AKE -ATOM 3321 HB2 LEU 4 213 -10.084 21.373 21.883 0.00 0.00 4AKE -ATOM 3322 CG LEU 4 213 -8.383 20.834 20.662 0.00 0.00 4AKE -ATOM 3323 HG LEU 4 213 -7.903 20.260 21.490 0.00 0.00 4AKE -ATOM 3324 CD1 LEU 4 213 -9.217 19.842 19.837 0.00 0.00 4AKE -ATOM 3325 HD11 LEU 4 213 -9.729 20.372 19.006 0.00 0.00 4AKE -ATOM 3326 HD12 LEU 4 213 -9.989 19.372 20.483 0.00 0.00 4AKE -ATOM 3327 HD13 LEU 4 213 -8.569 19.047 19.415 0.00 0.00 4AKE -ATOM 3328 CD2 LEU 4 213 -7.262 21.437 19.802 0.00 0.00 4AKE -ATOM 3329 HD21 LEU 4 213 -6.699 22.213 20.360 0.00 0.00 4AKE -ATOM 3330 HD22 LEU 4 213 -7.675 21.893 18.879 0.00 0.00 4AKE -ATOM 3331 HD23 LEU 4 213 -6.537 20.650 19.519 0.00 0.00 4AKE -ATOM 3332 C LEU 4 213 -9.570 23.902 22.793 0.00 0.00 4AKE -ATOM 3333 O LEU 4 213 -9.487 25.098 22.459 0.00 0.00 4AKE -ATOM 3334 N GLY 4 214 -10.550 23.466 23.598 0.00 0.00 4AKE -ATOM 3335 HN GLY 4 214 -10.549 22.531 23.973 0.00 0.00 4AKE -ATOM 3336 CA GLY 4 214 -11.723 24.241 23.993 0.00 0.00 4AKE -ATOM 3337 HA1 GLY 4 214 -11.917 25.000 23.245 0.00 0.00 4AKE -ATOM 3338 HA2 GLY 4 214 -11.537 24.649 24.974 0.00 0.00 4AKE -ATOM 3339 C GLY 4 214 -12.977 23.345 24.080 0.00 0.00 4AKE -ATOM 3340 OT1 GLY 4 214 -14.109 23.822 23.833 0.00 0.00 4AKE -ATOM 3341 OT2 GLY 4 214 -12.836 22.125 24.355 0.00 0.00 4AKE From a4ac7d12b46e32502afcdba71d98c81968e52dce Mon Sep 17 00:00:00 2001 From: richardjgowers Date: Tue, 14 Jan 2020 09:21:12 +0000 Subject: [PATCH 16/26] diff tidying --- package/MDAnalysis/core/universe.py | 13 ------------- .../MDAnalysisTests/core/test_topologyattrs.py | 4 ++-- testsuite/MDAnalysisTests/core/test_universe.py | 3 +-- 3 files changed, 3 insertions(+), 17 deletions(-) diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index 327df5aa4a1..d3980ddcab1 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1015,7 +1015,6 @@ def _add_topology_objects(self, object_type, values, types=None, guessed=False, .. versionadded:: 0.21.0 - """ if all(isinstance(x, TopologyObject) for x in values): try: @@ -1068,10 +1067,7 @@ def add_bonds(self, values, types=None, guessed=False, order=None): >>> u.add_bonds(ow_hw1 + ow_hw2 + ow_mw) - .. versionadded:: 0.21.0 - - """ self._add_topology_objects('bonds', values, types=types, guessed=guessed, order=order) @@ -1112,7 +1108,6 @@ def add_dihedrals(self, values, types=None, guessed=False): .. versionadded:: 0.21.0 - """ self._add_topology_objects('dihedrals', values, types=types, guessed=guessed) @@ -1133,7 +1128,6 @@ def add_impropers(self, values, types=None, guessed=False): .. versionadded:: 0.21.0 - """ self._add_topology_objects('impropers', values, types=types, guessed=guessed) @@ -1175,7 +1169,6 @@ def delete_bonds(self, values): .. versionadded:: 0.21.0 - """ self._delete_topology_objects('bonds', values) self._cache.pop('fragments', None) @@ -1191,8 +1184,6 @@ def delete_angles(self, values): .. versionadded:: 0.21.0 - - """ self._delete_topology_objects('angles', values) @@ -1207,8 +1198,6 @@ def delete_dihedrals(self, values): .. versionadded:: 0.21.0 - - """ self._delete_topology_objects('dihedrals', values) @@ -1223,8 +1212,6 @@ def delete_impropers(self, values): .. versionadded:: 0.21.0 - - """ self._delete_topology_objects('impropers', values) diff --git a/testsuite/MDAnalysisTests/core/test_topologyattrs.py b/testsuite/MDAnalysisTests/core/test_topologyattrs.py index 7c6d195c6f2..23c03172c3c 100644 --- a/testsuite/MDAnalysisTests/core/test_topologyattrs.py +++ b/testsuite/MDAnalysisTests/core/test_topologyattrs.py @@ -32,7 +32,7 @@ assert_almost_equal, ) import pytest -from MDAnalysisTests.datafiles import PSF, DCD, PRM +from MDAnalysisTests.datafiles import PSF, DCD from MDAnalysisTests import make_Universe, no_deprecated_call import MDAnalysis as mda @@ -559,4 +559,4 @@ def test_static_typing_from_empty(): u.add_TopologyAttr('masses', values=['1.0', '2.0', '3.0']) assert isinstance(u._topology.masses.values, np.ndarray) - assert isinstance(u.atoms[0].mass, float) \ No newline at end of file + assert isinstance(u.atoms[0].mass, float) diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index 2698e86a734..fe3e057847c 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -639,7 +639,7 @@ def test_add_charges(self, universe, toadd, attrname, default): ('dihedrals', [[1, 2, 3, 1], (3, 1, 5, 2)]), ) ) - def test_add_symmetric_connection(self, universe, attr, values): + def test_add_connection(self, universe, attr, values): universe.add_TopologyAttr(attr, values) assert hasattr(universe, attr) attrgroup = getattr(universe, attr) @@ -897,4 +897,3 @@ def test_empty_no_atoms(self): assert len(u.atoms) == 0 assert len(u.residues) == 0 assert len(u.segments) == 0 - \ No newline at end of file From 29cfee9f9e943900b2fca2b73d4fa200712f39a7 Mon Sep 17 00:00:00 2001 From: richardjgowers Date: Tue, 14 Jan 2020 09:29:14 +0000 Subject: [PATCH 17/26] more diff tidying --- package/MDAnalysis/core/universe.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index d3980ddcab1..b8faf77d5ad 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1131,9 +1131,6 @@ def add_impropers(self, values, types=None, guessed=False): """ self._add_topology_objects('impropers', values, types=types, guessed=guessed) - - - def _delete_topology_objects(self, object_type, values): """Delete TopologyObjects from this Universe From 4ba67a780d576b6f0a1db3f55a6b4a1bfcfca91c Mon Sep 17 00:00:00 2001 From: Richard Gowers Date: Tue, 14 Jan 2020 09:29:58 +0000 Subject: [PATCH 18/26] Update test_top.py --- testsuite/MDAnalysisTests/topology/test_top.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/testsuite/MDAnalysisTests/topology/test_top.py b/testsuite/MDAnalysisTests/topology/test_top.py index 0af19029dc0..babe91048b2 100644 --- a/testsuite/MDAnalysisTests/topology/test_top.py +++ b/testsuite/MDAnalysisTests/topology/test_top.py @@ -120,6 +120,12 @@ def test_dihedral_atoms_bonded(self, top): for b in ((dih[0], dih[1]), (dih[1], dih[2]), (dih[2], dih[3])): assert (b in vals) or (b[::-1] in vals) + def test_improper_atoms_bonded(self, top): + vals = top.bonds.values + for imp in top.impropers.values: + for b in ((imp[0], imp[2]), (imp[1], imp[2]), (imp[2], imp[3])): + assert (b in vals) or (b[::-1] in vals) + class TestPRMParser(TOPBase): ref_filename = PRM From 02f134ca341936046973969cb43fe77ac579e418 Mon Sep 17 00:00:00 2001 From: Richard Gowers Date: Tue, 14 Jan 2020 09:30:36 +0000 Subject: [PATCH 19/26] Update test_universe.py --- testsuite/MDAnalysisTests/core/test_universe.py | 1 + 1 file changed, 1 insertion(+) diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index fe3e057847c..255d5960b77 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -637,6 +637,7 @@ def test_add_charges(self, universe, toadd, attrname, default): ('bonds', set([(1, 0), (1, 2)])), ('angles', [(1, 0, 2), (1, 2, 3), (2, 1, 4)]), ('dihedrals', [[1, 2, 3, 1], (3, 1, 5, 2)]), + ('impropers', [[1, 2, 3, 1], (3, 1, 5, 2)]), ) ) def test_add_connection(self, universe, attr, values): From 1ffd9c7b0e137b001ed6c6a919c608f6177242f8 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Thu, 16 Jan 2020 06:22:20 +1100 Subject: [PATCH 20/26] updated prmtop test --- testsuite/MDAnalysisTests/topology/test_top.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/testsuite/MDAnalysisTests/topology/test_top.py b/testsuite/MDAnalysisTests/topology/test_top.py index babe91048b2..e37d9b0b138 100644 --- a/testsuite/MDAnalysisTests/topology/test_top.py +++ b/testsuite/MDAnalysisTests/topology/test_top.py @@ -123,8 +123,11 @@ def test_dihedral_atoms_bonded(self, top): def test_improper_atoms_bonded(self, top): vals = top.bonds.values for imp in top.impropers.values: - for b in ((imp[0], imp[2]), (imp[1], imp[2]), (imp[2], imp[3])): - assert (b in vals) or (b[::-1] in vals) + forward = ((imp[0], imp[2]), (imp[1], imp[2]), (imp[2], imp[3])) + backward = ((imp[0], imp[1]), (imp[1], imp[2]), (imp[1], imp[3])) + for a, b in zip(forward, backward): + assert ((b in vals) or (b[::-1] in vals) or + (a in vals) or (a[::-1] in vals)) class TestPRMParser(TOPBase): From b3856916a5249b3de41b592ddb71d9c00b1c5e0b Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Mon, 20 Jan 2020 13:45:43 +1100 Subject: [PATCH 21/26] added more tests --- package/MDAnalysis/core/topologyattrs.py | 11 +- package/MDAnalysis/core/universe.py | 8 + .../MDAnalysisTests/core/test_universe.py | 432 ++++++++++++++---- 3 files changed, 365 insertions(+), 86 deletions(-) diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index fc3e60a98c2..c58ccc5ac9a 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1763,7 +1763,16 @@ def _delete_bonds(self, values): """ .. versionadded:: 0.21.0 """ - to_check = set(values) & set(self.values) + + to_check = set(values) + self_values = set(self.values) + if not to_check.issubset(self_values): + missing = to_check-self_values + indices = ', '.join(map(str, missing)) + raise ValueError(('Cannot delete nonexistent ' + '{attrname} with atom indices:' + '{indices}').format(attrname=self.attrname, + indices=indices)) idx = [self.values.index(v) for v in to_check] for i in sorted(idx, reverse=True): del self.values[i] diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index b8faf77d5ad..62fb0db7dde 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1026,6 +1026,13 @@ def _add_topology_objects(self, object_type, values, types=None, guessed=False, values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) else x for x in values] + + all_indices = set([i for obj in values for i in obj]) + nonexistent = all_indices - set(self.atoms.indices) + if nonexistent: + istr = ', '.join(map(str, nonexistent)) + raise ValueError(('Cannot add {} for nonexistent' + ' atom indices: {}').format(object_type, istr)) try: attr = getattr(self._topology, object_type) @@ -1033,6 +1040,7 @@ def _add_topology_objects(self, object_type, values, types=None, guessed=False, self.add_TopologyAttr(object_type, []) attr = getattr(self._topology, object_type) + attr._add_bonds(values, types=types, guessed=guessed, order=order) def add_bonds(self, values, types=None, guessed=False, order=None): diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index 255d5960b77..a2c147e9a91 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -666,132 +666,394 @@ def add_connection_error(self, universe, attr, values): universe.add_TopologyAttr(attr, values) +def _a_or_reversed_in_b(a, b): + """ + Check if smaller array ``a`` or ``a[::-1]`` is in b + """ + return (a==b).all(1).any() or (a[::-1]==b).all(1).any() + class TestAddTopologyObjects(object): @pytest.fixture() - def universe(self): + def empty(self): return make_Universe() - - def test_add_bond_indices(self, universe): - idx = [(1, 0), (1, 2)] - assert not hasattr(universe, 'bonds') - universe.add_bonds(idx) - assert len(universe.bonds) == len(idx) + @pytest.fixture() + def universe(self): + return mda.Universe(PSF) - def test_add_dihedrals(self, universe): - idx = [[1, 2, 3, 1], [3, 1, 5, 2]] - dih = [universe.atoms[i].dihedral for i in idx] + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + ) + def test_add_indices_to_empty(self, empty, attr, values): + assert not hasattr(empty, attr) + _add_func = getattr(empty, 'add_'+attr) + _add_func(values) + u_attr = getattr(empty, attr) + assert len(u_attr) == len(values) + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in values) - assert not hasattr(universe, 'dihedrals') - universe.add_dihedrals(dih) - assert len(universe.dihedrals) == len(idx) + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 111], [22, 3]]), + ('angles', [[0, 111, 2], [3, 44, 5]]), + ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), + ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), + ) + ) + def test_add_indices_to_populated(self, universe, attr, values): + assert hasattr(universe, attr) + u_attr = getattr(universe, attr) + original_length = len(u_attr) - def test_add_atomgroups(self, universe): - idx = [[1, 2, 3, 1], [3, 1, 5, 2], [3, 1, 5, 2]] - imp = [universe.atoms[i] for i in idx] + _add_func = getattr(universe, 'add_'+attr) + _add_func(values) + u_attr = getattr(universe, attr) + assert len(u_attr) == len(values) + original_length + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in values) - assert not hasattr(universe, 'impropers') - universe.add_impropers(imp) - assert len(universe.impropers) == 2 + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + ) + def test_add_atomgroup_to_empty(self, empty, attr, values): + assert not hasattr(empty, attr) + ag = [empty.atoms[x] for x in values] + _add_func = getattr(empty, 'add_'+attr) + _add_func(ag) + u_attr = getattr(empty, attr) + assert len(u_attr) == len(values) + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in values) - def test_add_topologygroups(self, universe): - arr = np.array([[1, 0, 2], [1, 2, 3]]) - tg = mda.core.topologyobjects.TopologyGroup(arr, universe) + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 111], [22, 3]]), + ('angles', [[0, 111, 2], [3, 44, 5]]), + ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), + ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), + ) + ) + def test_add_atomgroup_to_populated(self, universe, attr, values): + assert hasattr(universe, attr) + u_attr = getattr(universe, attr) + original_length = len(u_attr) + + _add_func = getattr(universe, 'add_'+attr) + atomgroup = [universe.atoms[x] for x in values] + _add_func(atomgroup) + u_attr = getattr(universe, attr) + assert len(u_attr) == len(values) + original_length + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in values) - assert not hasattr(universe, 'angles') - assert len(tg) == 2 - universe.add_angles(tg) - assert len(universe.angles) == 2 + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 111], [22, 3]]), + ('angles', [[0, 111, 2], [3, 44, 5]]), + ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), + ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), + ) + ) + def test_add_topologyobjects_to_populated(self, universe, attr, values): + assert hasattr(universe, attr) + u_attr = getattr(universe, attr) + original_length = len(u_attr) - ua = universe.angles[-1] - tga = tg[0] - assert ua.is_guessed == tga.is_guessed - assert ua.order == tga.order + _add_func = getattr(universe, 'add_'+attr) + topologyobjects = [getattr(universe.atoms[x], attr[:-1]) for x in values] + _add_func(topologyobjects) + u_attr = getattr(universe, attr) + assert len(u_attr) == len(values) + original_length + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in values) - assert list(ua.indices) == list(arr[-1]) + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 111], [22, 3]]), + ('angles', [[0, 111, 2], [3, 44, 5]]), + ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), + ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), + ) + ) + def test_add_topologygroups_to_populated(self, universe, attr, values): + assert hasattr(universe, attr) + u_attr = getattr(universe, attr) + original_length = len(u_attr) + + _add_func = getattr(universe, 'add_'+attr) + topologygroup = mda.core.topologyobjects.TopologyGroup(np.array(values), + universe) + _add_func(topologygroup) + u_attr = getattr(universe, attr) + assert len(u_attr) == len(values) + original_length + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in values) - def test_add_topologygroup_error(self, universe): - arr = np.array([(1, 0), (1, 2)]) + @pytest.mark.parametrize( + 'attr,values', ( + ('impropers', [[0, 111], [22, 3]]), + ('dihedrals', [[0, 111, 2], [3, 44, 5]]), + ('angles', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), + ('bonds', [[1, 6, 771, 2], [5, 3, 433, 2]]), + ) + ) + def test_add_wrong_topologygroup_error(self, universe, attr, values): + arr = np.array(values) tg = mda.core.topologyobjects.TopologyGroup(arr, universe) + _add_func = getattr(universe, 'add_'+attr) with pytest.raises(ValueError): - universe.add_angles(tg) - - def test_add_angles_wrong_number_of_atoms_error(self, universe): - indices = [(0, 1, 2), (2, 3, 0), (4, 1)] - with pytest.raises(ValueError): - universe.add_angles(indices) + _add_func(tg) + + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, -111], [22, 3]]), + ('angles', [[0, 11111, 2], [3, 44, 5]]), + ('dihedrals', [[8, 222, 28888, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), + ('impropers', [[1, 6, 77133, 2], [5, 3, 433, 2]]), + ) + ) + def test_add_nonexistent_indices_error(self, universe, attr, values): + _add_func = getattr(universe, 'add_'+attr) + with pytest.raises(ValueError) as excinfo: + _add_func(values) + assert 'nonexistent atom indices' in str(excinfo.value) + + @pytest.mark.parametrize( + 'attr,n', ( + ('bonds', 2), + ('angles', 3), + ('dihedrals', 4), + ('impropers', 4), + ) + ) + def test_add_wrong_number_of_atoms_error(self, universe, attr, n): + _add_func = getattr(universe, 'add_'+attr) + with pytest.raises(ValueError) as excinfo: + _add_func([(0, 1), (0, 1, 2), (8, 22, 1, 3), (5, 3, 4, 2)]) + errmsg = ('{} must be an iterable of ' + 'tuples with {} atom indices').format(attr, n) + assert errmsg in str(excinfo.value) - def test_add_bonds_refresh_fragments(self, universe): + def test_add_bonds_refresh_fragments(self, empty): with pytest.raises(NoDataError): - getattr(universe.atoms, 'fragments') + getattr(empty.atoms, 'fragments') - universe.add_bonds([universe.atoms[:2]]) - assert len(universe.atoms.fragments) == len(universe.atoms)-1 + empty.add_bonds([empty.atoms[:2]]) + assert len(empty.atoms.fragments) == len(empty.atoms)-1 - universe.add_bonds([universe.atoms[2:4]]) - assert len(universe.atoms.fragments) == len(universe.atoms)-2 + empty.add_bonds([empty.atoms[2:4]]) + assert len(empty.atoms.fragments) == len(empty.atoms)-2 + + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + ) + def test_roundtrip(self, empty, attr, values): + _add_func = getattr(empty, 'add_'+attr) + _add_func(values) + u_attr = getattr(empty, attr) + assert len(u_attr) == len(values) + + _delete_func = getattr(empty, 'delete_'+attr) + _delete_func(values) + u_attr = getattr(empty, attr) + assert len(u_attr) == 0 class TestDeleteTopologyObjects(object): TOP = {'bonds': [(0, 1), (2, 3), (3, 4), (4, 5), (7, 8)], 'angles': [(0, 1, 2), (3, 4, 5), (8, 2, 4)], - 'dihedrals': [(9, 2, 3, 4), (1, 3, 4, 2)], + 'dihedrals': [(9, 2, 3, 4), (1, 3, 4, 2), (8, 22, 1, 3), (4, 5, 6, 7), (11, 2, 3, 13)], 'impropers': [(1, 3, 5, 2), (1, 6, 7, 2), (5, 3, 4, 2)]} @pytest.fixture() def universe(self): - u = make_Universe() + u = make_Universe(size=(125, 25, 5)) for attr, values in self.TOP.items(): u._add_topology_objects(attr, values) return u - def test_delete_bond_indices(self, universe): - assert len(universe.bonds) == 5 - universe.delete_bonds([(0, 1), (2, 3)]) - assert len(universe.bonds) == 3 - - def test_delete_angles(self, universe): - indices = [(0, 1, 2), (3, 4, 5)] - angles = [universe.atoms[[i, j, k]].angle for i, j, k in indices] + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + ) + def test_delete_valid_indices(self, universe, attr, values): + u_attr = getattr(universe, attr) + original_length = len(self.TOP[attr]) + assert len(u_attr) == original_length - assert len(universe.angles) == 3 - universe.delete_angles(angles) - assert len(universe.angles) == 1 - - def test_delete_atomgroups(self, universe): - assert len(universe.dihedrals) == 2 - ag = universe.atoms[[1, 3, 4, 2]] - universe.delete_dihedrals([ag]) - assert len(universe.dihedrals) == 1 - - def test_delete_mixed_topologyobjects_type(self, universe): - mixed = [universe.atoms[[1, 3, 5, 2]].improper, (5, 3, 4, 2)] - universe.delete_impropers(mixed) - assert len(universe.impropers) == 1 + _delete_func = getattr(universe, 'delete_'+attr) + _delete_func(values) + u_attr = getattr(universe, attr) + assert len(u_attr) == original_length-len(values) + + not_deleted = [x for x in self.TOP[attr] if list(x) not in values] + assert all([x in u_attr.indices or x[::-1] in u_attr.indices + for x in not_deleted]) + + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[2, 3], [7, 8], [0, 4]]), + ('angles', [[0, 1, 2], [8, 2, 8], [1, 1, 1]]), + ('dihedrals', [[0, 0, 0, 0], [1, 1, 1, 1]]), + ('impropers', [[8, 22, 1, 3],]), + ) + ) + def test_delete_missing_indices(self, universe, attr, values): + u_attr = getattr(universe, attr) + original_length = len(self.TOP[attr]) + assert len(u_attr) == original_length + _delete_func = getattr(universe, 'delete_'+attr) + with pytest.raises(ValueError) as excinfo: + _delete_func(values) + assert 'Cannot delete nonexistent' in str(excinfo.value) + + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + ) + def test_delete_valid_atomgroup(self, universe, attr, values): + u_attr = getattr(universe, attr) + original_length = len(self.TOP[attr]) + assert len(u_attr) == original_length + + _delete_func = getattr(universe, 'delete_'+attr) + atomgroups = [universe.atoms[x] for x in values] + _delete_func(atomgroups) + u_attr = getattr(universe, attr) + assert len(u_attr) == original_length-len(values) + + not_deleted = [x for x in self.TOP[attr] if list(x) not in values] + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in not_deleted) + + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[2, 3], [7, 8], [0, 4]]), + ('angles', [[0, 1, 2], [8, 2, 8], [1, 1, 1]]), + ('dihedrals', [[0, 0, 0, 0], [1, 1, 1, 1]]), + ('impropers', [[8, 22, 1, 3],]), + ) + ) + def test_delete_missing_atomgroup(self, universe, attr, values): + u_attr = getattr(universe, attr) + original_length = len(self.TOP[attr]) + assert len(u_attr) == original_length + _delete_func = getattr(universe, 'delete_'+attr) + atomgroups = [universe.atoms[x] for x in values] + with pytest.raises(ValueError) as excinfo: + _delete_func(atomgroups) + assert 'Cannot delete nonexistent' in str(excinfo.value) - def test_delete_angles_wrong_number_of_atoms_error(self, universe): - indices = [(0, 1, 2), (2, 3, 0), (4, 1)] - with pytest.raises(ValueError): - universe.delete_angles(indices) + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + ) + def test_delete_mixed_topologyobjects_type(self, universe, attr, values): + u_attr = getattr(universe, attr) + original_length = len(self.TOP[attr]) + assert len(u_attr) == original_length + + _delete_func = getattr(universe, 'delete_'+attr) + mixed = [universe.atoms[values[0]]] + values[1:] + _delete_func(mixed) + u_attr = getattr(universe, attr) + assert len(u_attr) == original_length-len(values) + + not_deleted = [x for x in self.TOP[attr] if list(x) not in values] + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in not_deleted) - def test_ignore_topologyobjects_not_in_universe(self, universe): - n_bonds = len(universe.bonds) - bonds = [(0, 1), (99, 100), (22, 2)] - universe.delete_bonds(bonds) - assert len(universe.bonds) == n_bonds-1 + @pytest.mark.parametrize( + 'attr,n', ( + ('bonds', 2), + ('angles', 3), + ('dihedrals', 4), + ('impropers', 4), + ) + ) + def test_delete_wrong_number_of_atoms_error(self, universe, attr, n): + _delete_func = getattr(universe, 'delete_'+attr) + with pytest.raises(ValueError) as excinfo: + _delete_func([(0, 1), (0, 1, 2), (8, 22, 1, 3), (5, 3, 4, 2)]) + errmsg = ('{} must be an iterable of ' + 'tuples with {} atom indices').format(attr, n) + assert errmsg in str(excinfo.value) + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + ) + def test_delete_missing_attr(self, attr, values): + u = make_Universe() + assert not hasattr(u, attr) + _delete_func = getattr(u, 'delete_'+attr) + with pytest.raises(ValueError) as excinfo: + _delete_func(values) + assert "There are no" in str(excinfo.value) + def test_delete_bonds_refresh_fragments(self, universe): n_fragments = len(universe.atoms.fragments) universe.delete_bonds([universe.atoms[[2, 3]]]) assert len(universe.atoms.fragments) == n_fragments + 1 - - def test_delete_bonds_empty_universe(self): - u = make_Universe() - assert not hasattr(u, 'bonds') - bonds = [(0, 1), (99, 100), (22, 2)] - with pytest.raises(ValueError): - u.delete_bonds(bonds) + + @pytest.mark.parametrize( + 'attr,values', ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + ) + def test_roundtrip(self, universe, attr, values): + u_attr = getattr(universe, attr) + original_length = len(self.TOP[attr]) + assert len(u_attr) == original_length + + _delete_func = getattr(universe, 'delete_'+attr) + _delete_func(values) + nu_attr = getattr(universe, attr) + assert len(nu_attr) == original_length-len(values) + + _add_func = getattr(universe, 'add_'+attr) + _add_func(values) + nu_attr = getattr(universe, attr) + assert len(nu_attr) == original_length + + assert_array_equal(u_attr.indices, nu_attr.indices) + class TestAllCoordinatesKwarg(object): @pytest.fixture(scope='class') From 9464bb65807b75e3db266df5f7509fc8cc5ec057 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Mon, 20 Jan 2020 13:49:07 +1100 Subject: [PATCH 22/26] fixed merge --- package/CHANGELOG | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/package/CHANGELOG b/package/CHANGELOG index 0bd881d9fad..14e6d716809 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -55,8 +55,8 @@ Enhancements * Added analysis.align.AverageStructure to get the average structure of an out-of-memory trajectory (Issue #2039) * Added _add_TopologyObjects, _delete_TopologyObjects, and public convenience - methods to Universe. Added type and order checking to Bonds/Angles/Dihedrals - and type checking to Impropers. (PR #2382) + methods to Universe. Added type and order checking to _Connection + topologyattrs. (PR #2382) Changes * The fasta2select now always assumes that the gap character in a sequence From ffe25bd66d9244c0b80e929ae417ead3afbd4ed7 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Mon, 20 Jan 2020 13:50:57 +1100 Subject: [PATCH 23/26] removed print --- package/MDAnalysis/core/selection.py | 1 - 1 file changed, 1 deletion(-) diff --git a/package/MDAnalysis/core/selection.py b/package/MDAnalysis/core/selection.py index edde1d820f6..34f0b748e48 100644 --- a/package/MDAnalysis/core/selection.py +++ b/package/MDAnalysis/core/selection.py @@ -541,7 +541,6 @@ def apply(self, group): values = getattr(group, self.field).astype(np.str_) mask |= np.char.startswith(values, val[:wc_pos]) mask &= np.char.endswith(values, val[wc_pos+1:]) - print(val[wc_pos+1:]) return group[mask].unique From 51176fa347fbfb26227bd5460516ad483bc8309d Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Mon, 20 Jan 2020 13:58:40 +1100 Subject: [PATCH 24/26] added test for reverse duplicates --- testsuite/MDAnalysisTests/core/test_universe.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index a2c147e9a91..a49748fca32 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -698,6 +698,12 @@ def test_add_indices_to_empty(self, empty, attr, values): assert all(_a_or_reversed_in_b(x, u_attr.indices) for x in values) + def test_add_reversed_duplicates(self, empty): + assert not hasattr(empty, 'bonds') + empty.add_bonds([[0, 1], [1, 0]]) + assert len(empty.bonds) == 1 + assert_array_equal(empty.bonds.indices, np.array([[0, 1]])) + @pytest.mark.parametrize( 'attr,values', ( ('bonds', [[0, 111], [22, 3]]), From 0875ae001b834387783dc4fef3b3cff7cb67b045 Mon Sep 17 00:00:00 2001 From: Lily Wang Date: Tue, 21 Jan 2020 08:34:58 +1100 Subject: [PATCH 25/26] added Universe check and more tests --- package/MDAnalysis/core/universe.py | 123 ++++-- .../MDAnalysisTests/core/test_universe.py | 388 +++++++++--------- 2 files changed, 283 insertions(+), 228 deletions(-) diff --git a/package/MDAnalysis/core/universe.py b/package/MDAnalysis/core/universe.py index 62fb0db7dde..6bc96327ad0 100644 --- a/package/MDAnalysis/core/universe.py +++ b/package/MDAnalysis/core/universe.py @@ -1002,10 +1002,12 @@ def _add_topology_objects(self, object_type, values, types=None, guessed=False, ---------- object_type : {'bonds', 'angles', 'dihedrals', 'impropers'} The type of TopologyObject to add. - values : iterable of tuples, AtomGroups, or TopologyObjects + values : TopologyGroup or iterable of tuples, AtomGroups, or TopologyObjects An iterable of: tuples of atom indices, or AtomGroups, or TopologyObjects. If every value is a TopologyObject, all keywords are ignored. + If AtomGroups or TopologyObjects are passed, they *must* be from the same + Universe. types : iterable (optional, default None) None, or an iterable of hashable values with the same length as ``values`` guessed : bool or iterable (optional, default False) @@ -1024,15 +1026,22 @@ def _add_topology_objects(self, object_type, values, types=None, guessed=False, guessed = [t.is_guessed for t in values] order = [t.order for t in values] - values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) - else x for x in values] + indices = [] + for x in values: + if isinstance(x, (AtomGroup, TopologyObject)): + if x.universe is not self: + err_msg = 'Cannot add {} from different Universes.' + raise ValueError(err_msg.format(object_type)) + indices.append(x.indices) + else: + indices.append(x) - all_indices = set([i for obj in values for i in obj]) + all_indices = set([i for obj in indices for i in obj]) nonexistent = all_indices - set(self.atoms.indices) if nonexistent: istr = ', '.join(map(str, nonexistent)) - raise ValueError(('Cannot add {} for nonexistent' - ' atom indices: {}').format(object_type, istr)) + err_msg = 'Cannot add {} for nonexistent atom indices: {}' + raise ValueError(err_msg.format(object_type, istr)) try: attr = getattr(self._topology, object_type) @@ -1041,17 +1050,19 @@ def _add_topology_objects(self, object_type, values, types=None, guessed=False, attr = getattr(self._topology, object_type) - attr._add_bonds(values, types=types, guessed=guessed, order=order) + attr._add_bonds(indices, types=types, guessed=guessed, order=order) def add_bonds(self, values, types=None, guessed=False, order=None): """Add new Bonds to this Universe. Parameters ---------- - values : iterable of tuples, AtomGroups, or Bonds + values : iterable of tuples, AtomGroups, or Bonds; or TopologyGroup An iterable of: tuples of 2 atom indices, or AtomGroups with 2 atoms, or Bonds. If every value is a Bond, all keywords are ignored. + If AtomGroups, Bonds, or a TopologyGroup are passed, + they *must* be from the same Universe. types : iterable (optional, default None) None, or an iterable of hashable values with the same length as ``values`` guessed : bool or iterable (optional, default False) @@ -1063,16 +1074,26 @@ def add_bonds(self, values, types=None, guessed=False, order=None): Example ------- - Adding TIP4P water bonds with a list of AtomGroups: + Adding TIP4P water bonds with a list of AtomGroups:: + + import MDAnalysis as mda + from MDAnalysis.tests.datafiles import GRO + u = mda.Universe(GRO) + sol = u.select_atoms('resname SOL') + ow_hw1 = sol.select_atoms('name OW or name HW1').split('residue') + ow_hw2 = sol.select_atoms('name OW or name HW2').split('residue') + ow_mw = sol.select_atoms('name OW or name MW').split('residue') + u.add_bonds(ow_hw1 + ow_hw2 + ow_mw) - >>> import MDAnalysis as mda - >>> from MDAnalysis.tests.datafiles import GRO - >>> u = mda.Universe(GRO) - >>> sol = u.select_atoms('resname SOL') - >>> ow_hw1 = sol.select_atoms('name OW or name HW1').split('residue') - >>> ow_hw2 = sol.select_atoms('name OW or name HW2').split('residue') - >>> ow_mw = sol.select_atoms('name OW or name MW').split('residue') - >>> u.add_bonds(ow_hw1 + ow_hw2 + ow_mw) + You can only add bonds from the same Universe. If you would like to add + AtomGroups, Bonds, or a TopologyGroup from a different Universe, convert + them to indices first. :: + + from MDAnalysis.tests.datafiles import PSF + u2 = mda.Universe(PSF) + + # assuming you have already added bonds to u + u2.add_bonds(u.bonds.to_indices()) .. versionadded:: 0.21.0 @@ -1086,10 +1107,12 @@ def add_angles(self, values, types=None, guessed=False): Parameters ---------- - values : iterable of tuples, AtomGroups, or Angles + values : iterable of tuples, AtomGroups, or Angles; or TopologyGroup An iterable of: tuples of 3 atom indices, or AtomGroups with 3 atoms, or Angles. If every value is a Angle, all keywords are ignored. + If AtomGroups, Angles, or a TopologyGroup are passed, + they *must* be from the same Universe. types : iterable (optional, default None) None, or an iterable of hashable values with the same length as ``values`` guessed : bool or iterable (optional, default False) @@ -1105,10 +1128,12 @@ def add_dihedrals(self, values, types=None, guessed=False): Parameters ---------- - values : iterable of tuples, AtomGroups, or Dihedrals + values : iterable of tuples, AtomGroups, or Dihedrals; or TopologyGroup An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms, or Dihedrals. If every value is a Dihedral, all keywords are ignored. + If AtomGroups, Dihedrals, or a TopologyGroup are passed, + they *must* be from the same Universe. types : iterable (optional, default None) None, or an iterable of hashable values with the same length as ``values`` guessed : bool or iterable (optional, default False) @@ -1125,10 +1150,12 @@ def add_impropers(self, values, types=None, guessed=False): Parameters ---------- - values : iterable of tuples, AtomGroups, or Impropers + values : iterable of tuples, AtomGroups, or Impropers; or TopologyGroup An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms, or Impropers. If every value is an Improper, all keywords are ignored. + If AtomGroups, Impropers, or a TopologyGroup are passed, + they *must* be from the same Universe. types : iterable (optional, default None) None, or an iterable of hashable values with the same length as ``values`` guessed : bool or iterable (optional, default False) @@ -1147,30 +1174,64 @@ def _delete_topology_objects(self, object_type, values): ---------- object_type : {'bonds', 'angles', 'dihedrals', 'impropers'} The type of TopologyObject to add. - values : iterable of tuples, AtomGroups, or TopologyObjects + values : iterable of tuples, AtomGroups, or TopologyObjects; or TopologyGroup An iterable of: tuples of atom indices, or AtomGroups, or TopologyObjects. + If AtomGroups, TopologyObjects, or a TopologyGroup are passed, + they *must* be from the same Universe. .. versionadded:: 0.21.0 """ - values = [x.indices if isinstance(x, (AtomGroup, TopologyObject)) - else x for x in values] + indices = [] + for x in values: + if isinstance(x, (AtomGroup, TopologyObject)): + if x.universe is not self: + err_msg = 'Cannot delete {} from different Universes.' + raise ValueError(err_msg.format(object_type)) + indices.append(x.indices) + else: + indices.append(x) try: attr = getattr(self._topology, object_type) except AttributeError: raise ValueError('There are no {} to delete'.format(object_type)) - attr._delete_bonds(values) + attr._delete_bonds(indices) def delete_bonds(self, values): """Delete Bonds from this Universe. Parameters ---------- - values : iterable of tuples, AtomGroups, or Bonds + values : iterable of tuples, AtomGroups, or Bonds; or TopologyGroup An iterable of: tuples of 2 atom indices, or AtomGroups with 2 atoms, or Bonds. + If AtomGroups, Bonds, or a TopologyGroup are passed, + they *must* be from the same Universe. + + + Example + ------- + + Deleting bonds from a Universe:: + + import MDAnalysis as mda + from MDAnalysis.tests.datafiles import PSF + u = mda.Universe(PSF) + + # delete first 5 bonds + u.delete_bonds(u.bonds[:5]) + + + If you are deleting bonds in the form of AtomGroups, Bonds, or a + TopologyGroup, they must come from the same Universe. If you want to + delete bonds from another Universe, convert them to indices first. :: + + from MDAnalysis.tests.datafiles import PDB + u2 = mda.Universe(PDB) + + u.delete_bonds(u2.bonds.to_indices()) .. versionadded:: 0.21.0 @@ -1183,9 +1244,11 @@ def delete_angles(self, values): Parameters ---------- - values : iterable of tuples, AtomGroups, or Angles + values : iterable of tuples, AtomGroups, or Angles; or TopologyGroup An iterable of: tuples of 3 atom indices, or AtomGroups with 3 atoms, or Angles. + If AtomGroups, Angles, or a TopologyGroup are passed, + they *must* be from the same Universe. .. versionadded:: 0.21.0 @@ -1197,9 +1260,11 @@ def delete_dihedrals(self, values): Parameters ---------- - values : iterable of tuples, AtomGroups, or Dihedrals + values : iterable of tuples, AtomGroups, or Dihedrals; or TopologyGroup An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms, or Dihedrals. + If AtomGroups, Dihedrals, or a TopologyGroup are passed, + they *must* be from the same Universe. .. versionadded:: 0.21.0 @@ -1211,9 +1276,11 @@ def delete_impropers(self, values): Parameters ---------- - values : iterable of tuples, AtomGroups, or Impropers + values : iterable of tuples, AtomGroups, or Impropers; or TopologyGroup An iterable of: tuples of 4 atom indices, or AtomGroups with 4 atoms, or Impropers. + If AtomGroups, Angles, or a TopologyGroup are passed, + they *must* be from the same Universe. .. versionadded:: 0.21.0 diff --git a/testsuite/MDAnalysisTests/core/test_universe.py b/testsuite/MDAnalysisTests/core/test_universe.py index a49748fca32..9d980f89baf 100644 --- a/testsuite/MDAnalysisTests/core/test_universe.py +++ b/testsuite/MDAnalysisTests/core/test_universe.py @@ -673,6 +673,21 @@ def _a_or_reversed_in_b(a, b): return (a==b).all(1).any() or (a[::-1]==b).all(1).any() class TestAddTopologyObjects(object): + + small_atom_indices = ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + + large_atom_indices = ( + ('bonds', [[0, 111], [22, 3]]), + ('angles', [[0, 111, 2], [3, 44, 5]]), + ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), + ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), + ) + @pytest.fixture() def empty(self): return make_Universe() @@ -680,23 +695,39 @@ def empty(self): @pytest.fixture() def universe(self): return mda.Universe(PSF) + + def _check_valid_added_to_empty(self, u, attr, values, to_add): + assert not hasattr(u, attr) + _add_func = getattr(u, 'add_'+attr) + _add_func(to_add) + u_attr = getattr(u, attr) + assert len(u_attr) == len(values) + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in values) + + def _check_valid_added_to_populated(self, u, attr, values, to_add): + assert hasattr(u, attr) + u_attr = getattr(u, attr) + original_length = len(u_attr) + + _add_func = getattr(u, 'add_'+attr) + _add_func(to_add) + u_attr = getattr(u, attr) + assert len(u_attr) == len(values) + original_length + assert all(_a_or_reversed_in_b(x, u_attr.indices) + for x in values) + + def _check_invalid_addition(self, u, attr, to_add, err_msg): + _add_func = getattr(u, 'add_'+attr) + with pytest.raises(ValueError) as excinfo: + _add_func(to_add) + assert err_msg in str(excinfo.value) @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 1], [2, 3]]), - ('angles', [[0, 1, 2], [3, 4, 5]]), - ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), - ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), - ) + 'attr,values', small_atom_indices ) def test_add_indices_to_empty(self, empty, attr, values): - assert not hasattr(empty, attr) - _add_func = getattr(empty, 'add_'+attr) - _add_func(values) - u_attr = getattr(empty, attr) - assert len(u_attr) == len(values) - assert all(_a_or_reversed_in_b(x, u_attr.indices) - for x in values) + self._check_valid_added_to_empty(empty, attr, values, values) def test_add_reversed_duplicates(self, empty): assert not hasattr(empty, 'bonds') @@ -705,106 +736,69 @@ def test_add_reversed_duplicates(self, empty): assert_array_equal(empty.bonds.indices, np.array([[0, 1]])) @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 111], [22, 3]]), - ('angles', [[0, 111, 2], [3, 44, 5]]), - ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), - ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), - ) + 'attr,values', large_atom_indices ) def test_add_indices_to_populated(self, universe, attr, values): - assert hasattr(universe, attr) - u_attr = getattr(universe, attr) - original_length = len(u_attr) - - _add_func = getattr(universe, 'add_'+attr) - _add_func(values) - u_attr = getattr(universe, attr) - assert len(u_attr) == len(values) + original_length - assert all(_a_or_reversed_in_b(x, u_attr.indices) - for x in values) + self._check_valid_added_to_populated(universe, attr, values, values) @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 1], [2, 3]]), - ('angles', [[0, 1, 2], [3, 4, 5]]), - ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), - ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), - ) + 'attr,values', small_atom_indices ) def test_add_atomgroup_to_empty(self, empty, attr, values): - assert not hasattr(empty, attr) ag = [empty.atoms[x] for x in values] - _add_func = getattr(empty, 'add_'+attr) - _add_func(ag) - u_attr = getattr(empty, attr) - assert len(u_attr) == len(values) - assert all(_a_or_reversed_in_b(x, u_attr.indices) - for x in values) + self._check_valid_added_to_empty(empty, attr, values, ag) @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 111], [22, 3]]), - ('angles', [[0, 111, 2], [3, 44, 5]]), - ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), - ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), - ) + 'attr,values', large_atom_indices ) def test_add_atomgroup_to_populated(self, universe, attr, values): - assert hasattr(universe, attr) - u_attr = getattr(universe, attr) - original_length = len(u_attr) + ag = [universe.atoms[x] for x in values] + self._check_valid_added_to_populated(universe, attr, values, ag) - _add_func = getattr(universe, 'add_'+attr) - atomgroup = [universe.atoms[x] for x in values] - _add_func(atomgroup) - u_attr = getattr(universe, attr) - assert len(u_attr) == len(values) + original_length - assert all(_a_or_reversed_in_b(x, u_attr.indices) - for x in values) + @pytest.mark.parametrize( + 'attr,values', small_atom_indices + ) + def test_add_atomgroup_wrong_universe_error(self, universe, empty, attr, values): + ag = [empty.atoms[x] for x in values] + self._check_invalid_addition(universe, attr, ag, 'different Universes') @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 111], [22, 3]]), - ('angles', [[0, 111, 2], [3, 44, 5]]), - ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), - ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), - ) + 'attr,values', large_atom_indices ) def test_add_topologyobjects_to_populated(self, universe, attr, values): - assert hasattr(universe, attr) - u_attr = getattr(universe, attr) - original_length = len(u_attr) - - _add_func = getattr(universe, 'add_'+attr) topologyobjects = [getattr(universe.atoms[x], attr[:-1]) for x in values] - _add_func(topologyobjects) - u_attr = getattr(universe, attr) - assert len(u_attr) == len(values) + original_length - assert all(_a_or_reversed_in_b(x, u_attr.indices) - for x in values) + self._check_valid_added_to_populated(universe, attr, values, topologyobjects) @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 111], [22, 3]]), - ('angles', [[0, 111, 2], [3, 44, 5]]), - ('dihedrals', [[8, 222, 1, 3], [44, 5, 6, 7], [111, 2, 3, 13]]), - ('impropers', [[1, 6, 771, 2], [5, 3, 433, 2]]), - ) + 'attr,values', small_atom_indices ) - def test_add_topologygroups_to_populated(self, universe, attr, values): - assert hasattr(universe, attr) - u_attr = getattr(universe, attr) - original_length = len(u_attr) + def test_add_topologyobjects_wrong_universe_error(self, universe, empty, attr, values): + tobj = [getattr(universe.atoms[x], attr[:-1]) for x in values] + self._check_invalid_addition(empty, attr, tobj, 'different Universes') - _add_func = getattr(universe, 'add_'+attr) + @pytest.mark.parametrize( + 'attr,values', large_atom_indices + ) + def test_add_topologygroups_to_populated(self, universe, attr, values): topologygroup = mda.core.topologyobjects.TopologyGroup(np.array(values), universe) - _add_func(topologygroup) - u_attr = getattr(universe, attr) - assert len(u_attr) == len(values) + original_length - assert all(_a_or_reversed_in_b(x, u_attr.indices) - for x in values) + self._check_valid_added_to_populated(universe, attr, values, topologygroup) + + @pytest.mark.parametrize( + 'attr,values', small_atom_indices + ) + def test_add_topologygroup_wrong_universe_error(self, universe, empty, attr, values): + tg = mda.core.topologyobjects.TopologyGroup(np.array(values), + universe) + self._check_invalid_addition(empty, attr, tg, 'different Universes') + + @pytest.mark.parametrize( + 'attr,values', small_atom_indices + ) + def test_add_topologygroup_different_universe(self, universe, empty, attr, values): + tg = mda.core.topologyobjects.TopologyGroup(np.array(values), + universe) + self._check_valid_added_to_empty(empty, attr, values, tg.to_indices()) @pytest.mark.parametrize( 'attr,values', ( @@ -817,10 +811,7 @@ def test_add_topologygroups_to_populated(self, universe, attr, values): def test_add_wrong_topologygroup_error(self, universe, attr, values): arr = np.array(values) tg = mda.core.topologyobjects.TopologyGroup(arr, universe) - _add_func = getattr(universe, 'add_'+attr) - - with pytest.raises(ValueError): - _add_func(tg) + self._check_invalid_addition(universe, attr, tg, 'iterable of tuples with') @pytest.mark.parametrize( 'attr,values', ( @@ -831,10 +822,7 @@ def test_add_wrong_topologygroup_error(self, universe, attr, values): ) ) def test_add_nonexistent_indices_error(self, universe, attr, values): - _add_func = getattr(universe, 'add_'+attr) - with pytest.raises(ValueError) as excinfo: - _add_func(values) - assert 'nonexistent atom indices' in str(excinfo.value) + self._check_invalid_addition(universe, attr, values, 'nonexistent atom indices') @pytest.mark.parametrize( 'attr,n', ( @@ -845,12 +833,10 @@ def test_add_nonexistent_indices_error(self, universe, attr, values): ) ) def test_add_wrong_number_of_atoms_error(self, universe, attr, n): - _add_func = getattr(universe, 'add_'+attr) - with pytest.raises(ValueError) as excinfo: - _add_func([(0, 1), (0, 1, 2), (8, 22, 1, 3), (5, 3, 4, 2)]) errmsg = ('{} must be an iterable of ' 'tuples with {} atom indices').format(attr, n) - assert errmsg in str(excinfo.value) + idx = [(0, 1), (0, 1, 2), (8, 22, 1, 3), (5, 3, 4, 2)] + self._check_invalid_addition(universe, attr, idx, errmsg) def test_add_bonds_refresh_fragments(self, empty): with pytest.raises(NoDataError): @@ -863,12 +849,7 @@ def test_add_bonds_refresh_fragments(self, empty): assert len(empty.atoms.fragments) == len(empty.atoms)-2 @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 1], [2, 3]]), - ('angles', [[0, 1, 2], [3, 4, 5]]), - ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), - ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), - ) + 'attr,values', small_atom_indices ) def test_roundtrip(self, empty, attr, values): _add_func = getattr(empty, 'add_'+attr) @@ -888,6 +869,19 @@ class TestDeleteTopologyObjects(object): 'dihedrals': [(9, 2, 3, 4), (1, 3, 4, 2), (8, 22, 1, 3), (4, 5, 6, 7), (11, 2, 3, 13)], 'impropers': [(1, 3, 5, 2), (1, 6, 7, 2), (5, 3, 4, 2)]} + existing_atom_indices = ( + ('bonds', [[0, 1], [2, 3]]), + ('angles', [[0, 1, 2], [3, 4, 5]]), + ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), + ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), + ) + nonexisting_atom_indices = ( + ('bonds', [[2, 3], [7, 8], [0, 4]]), + ('angles', [[0, 1, 2], [8, 2, 8], [1, 1, 1]]), + ('dihedrals', [[0, 0, 0, 0], [1, 1, 1, 1]]), + ('impropers', [[8, 22, 1, 3],]), + ) + @pytest.fixture() def universe(self): u = make_Universe(size=(125, 25, 5)) @@ -895,108 +889,114 @@ def universe(self): u._add_topology_objects(attr, values) return u - @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 1], [2, 3]]), - ('angles', [[0, 1, 2], [3, 4, 5]]), - ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), - ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), - ) - ) - def test_delete_valid_indices(self, universe, attr, values): - u_attr = getattr(universe, attr) + @pytest.fixture() + def universe2(self): + u = make_Universe(size=(125, 25, 5)) + for attr, values in self.TOP.items(): + u._add_topology_objects(attr, values) + return u + + def _check_valid_deleted(self, u, attr, values, to_delete): + u_attr = getattr(u, attr) original_length = len(self.TOP[attr]) assert len(u_attr) == original_length - _delete_func = getattr(universe, 'delete_'+attr) - _delete_func(values) - u_attr = getattr(universe, attr) + _delete_func = getattr(u, 'delete_'+attr) + _delete_func(to_delete) + u_attr = getattr(u, attr) assert len(u_attr) == original_length-len(values) not_deleted = [x for x in self.TOP[attr] if list(x) not in values] assert all([x in u_attr.indices or x[::-1] in u_attr.indices for x in not_deleted]) - @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[2, 3], [7, 8], [0, 4]]), - ('angles', [[0, 1, 2], [8, 2, 8], [1, 1, 1]]), - ('dihedrals', [[0, 0, 0, 0], [1, 1, 1, 1]]), - ('impropers', [[8, 22, 1, 3],]), - ) - ) - def test_delete_missing_indices(self, universe, attr, values): - u_attr = getattr(universe, attr) + def _check_invalid_deleted(self, u, attr, to_delete, err_msg): + u_attr = getattr(u, attr) original_length = len(self.TOP[attr]) assert len(u_attr) == original_length - _delete_func = getattr(universe, 'delete_'+attr) + _delete_func = getattr(u, 'delete_'+attr) with pytest.raises(ValueError) as excinfo: - _delete_func(values) - assert 'Cannot delete nonexistent' in str(excinfo.value) + _delete_func(to_delete) + assert err_msg in str(excinfo.value) @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 1], [2, 3]]), - ('angles', [[0, 1, 2], [3, 4, 5]]), - ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), - ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), - ) + 'attr,values', existing_atom_indices ) - def test_delete_valid_atomgroup(self, universe, attr, values): - u_attr = getattr(universe, attr) - original_length = len(self.TOP[attr]) - assert len(u_attr) == original_length + def test_delete_valid_indices(self, universe, attr, values): + self._check_valid_deleted(universe, attr, values, values) - _delete_func = getattr(universe, 'delete_'+attr) - atomgroups = [universe.atoms[x] for x in values] - _delete_func(atomgroups) - u_attr = getattr(universe, attr) - assert len(u_attr) == original_length-len(values) + @pytest.mark.parametrize( + 'attr,values', nonexisting_atom_indices + ) + def test_delete_missing_indices(self, universe, attr, values): + self._check_invalid_deleted(universe, attr, values, 'Cannot delete nonexistent') - not_deleted = [x for x in self.TOP[attr] if list(x) not in values] - assert all(_a_or_reversed_in_b(x, u_attr.indices) - for x in not_deleted) + @pytest.mark.parametrize( + 'attr,values', existing_atom_indices + ) + def test_delete_valid_atomgroup(self, universe, attr, values): + ag = [universe.atoms[x] for x in values] + self._check_valid_deleted(universe, attr, values, ag) @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[2, 3], [7, 8], [0, 4]]), - ('angles', [[0, 1, 2], [8, 2, 8], [1, 1, 1]]), - ('dihedrals', [[0, 0, 0, 0], [1, 1, 1, 1]]), - ('impropers', [[8, 22, 1, 3],]), - ) + 'attr,values', existing_atom_indices + ) + def test_delete_atomgroup_wrong_universe_error(self, universe, universe2, attr, values): + ag = [universe.atoms[x] for x in values] + self._check_invalid_deleted(universe2, attr, ag, 'different Universes') + + @pytest.mark.parametrize( + 'attr,values', nonexisting_atom_indices ) def test_delete_missing_atomgroup(self, universe, attr, values): - u_attr = getattr(universe, attr) - original_length = len(self.TOP[attr]) - assert len(u_attr) == original_length - _delete_func = getattr(universe, 'delete_'+attr) - atomgroups = [universe.atoms[x] for x in values] - with pytest.raises(ValueError) as excinfo: - _delete_func(atomgroups) - assert 'Cannot delete nonexistent' in str(excinfo.value) + ag = [universe.atoms[x] for x in values] + self._check_invalid_deleted(universe, attr, ag, 'Cannot delete nonexistent') @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 1], [2, 3]]), - ('angles', [[0, 1, 2], [3, 4, 5]]), - ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), - ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), - ) + 'attr,values', existing_atom_indices ) - def test_delete_mixed_topologyobjects_type(self, universe, attr, values): - u_attr = getattr(universe, attr) - original_length = len(self.TOP[attr]) - assert len(u_attr) == original_length - - _delete_func = getattr(universe, 'delete_'+attr) + def test_delete_mixed_type(self, universe, attr, values): mixed = [universe.atoms[values[0]]] + values[1:] - _delete_func(mixed) - u_attr = getattr(universe, attr) - assert len(u_attr) == original_length-len(values) + self._check_valid_deleted(universe, attr, values, mixed) - not_deleted = [x for x in self.TOP[attr] if list(x) not in values] - assert all(_a_or_reversed_in_b(x, u_attr.indices) - for x in not_deleted) + @pytest.mark.parametrize( + 'attr,values', existing_atom_indices + ) + def test_delete_valid_topologyobjects(self, universe, attr, values): + to = [getattr(universe.atoms[x], attr[:-1]) for x in values] + self._check_valid_deleted(universe, attr, values, to) + + @pytest.mark.parametrize( + 'attr,values', existing_atom_indices + ) + def test_delete_topologyobjects_wrong_universe(self, universe, universe2, attr, values): + u1 = [getattr(universe.atoms[x], attr[:-1]) for x in values[:-1]] + u2 = [getattr(universe2.atoms[values[-1]], attr[:-1])] + self._check_invalid_deleted(universe, attr, u1+u2, 'different Universes') + + @pytest.mark.parametrize( + 'attr,values', existing_atom_indices + ) + def test_delete_valid_topologygroup(self, universe, attr, values): + arr = np.array(values) + tg = mda.core.topologyobjects.TopologyGroup(arr, universe) + self._check_valid_deleted(universe, attr, values, tg) + + @pytest.mark.parametrize( + 'attr,values', existing_atom_indices + ) + def test_delete_topologygroup_wrong_universe_error(self, universe, universe2, attr, values): + arr = np.array(values) + tg = mda.core.topologyobjects.TopologyGroup(arr, universe2) + self._check_invalid_deleted(universe, attr, tg, 'different Universes') + + @pytest.mark.parametrize( + 'attr,values', existing_atom_indices + ) + def test_delete_topologygroup_different_universe(self, universe, universe2, attr, values): + arr = np.array(values) + tg = mda.core.topologyobjects.TopologyGroup(arr, universe2) + self._check_valid_deleted(universe, attr, values, tg.to_indices()) @pytest.mark.parametrize( 'attr,n', ( @@ -1007,20 +1007,13 @@ def test_delete_mixed_topologyobjects_type(self, universe, attr, values): ) ) def test_delete_wrong_number_of_atoms_error(self, universe, attr, n): - _delete_func = getattr(universe, 'delete_'+attr) - with pytest.raises(ValueError) as excinfo: - _delete_func([(0, 1), (0, 1, 2), (8, 22, 1, 3), (5, 3, 4, 2)]) + idx = [(0, 1), (0, 1, 2), (8, 22, 1, 3), (5, 3, 4, 2)] errmsg = ('{} must be an iterable of ' 'tuples with {} atom indices').format(attr, n) - assert errmsg in str(excinfo.value) + self._check_invalid_deleted(universe, attr, idx, errmsg) @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 1], [2, 3]]), - ('angles', [[0, 1, 2], [3, 4, 5]]), - ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), - ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), - ) + 'attr,values', existing_atom_indices ) def test_delete_missing_attr(self, attr, values): u = make_Universe() @@ -1036,12 +1029,7 @@ def test_delete_bonds_refresh_fragments(self, universe): assert len(universe.atoms.fragments) == n_fragments + 1 @pytest.mark.parametrize( - 'attr,values', ( - ('bonds', [[0, 1], [2, 3]]), - ('angles', [[0, 1, 2], [3, 4, 5]]), - ('dihedrals', [[8, 22, 1, 3], [4, 5, 6, 7], [11, 2, 3, 13]]), - ('impropers', [[1, 6, 7, 2], [5, 3, 4, 2]]), - ) + 'attr,values', existing_atom_indices ) def test_roundtrip(self, universe, attr, values): u_attr = getattr(universe, attr) From a14dd93130c27738a9612d61b28d946469ee2ee7 Mon Sep 17 00:00:00 2001 From: Richard Gowers Date: Tue, 21 Jan 2020 11:00:21 +0000 Subject: [PATCH 26/26] Update topologyattrs.py --- package/MDAnalysis/core/topologyattrs.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/package/MDAnalysis/core/topologyattrs.py b/package/MDAnalysis/core/topologyattrs.py index c58ccc5ac9a..a2f17ee1ecd 100644 --- a/package/MDAnalysis/core/topologyattrs.py +++ b/package/MDAnalysis/core/topologyattrs.py @@ -1645,9 +1645,10 @@ def _get_named_segment(group, segid): def _check_connection_values(func): """ - Checks values passed to _Connection methods for appropriate number of - atom indices and coerces them to tuples of ints. - + Checks values passed to _Connection methods for: + - appropriate number of atom indices + - coerces them to tuples of ints (for hashing) + - ensures that first value is less than last (reversibility & hashing) .. versionadded:: 0.21.0