From 151dc04618e41325f62041eb1f7e05e0d8f023bb Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Thu, 24 Apr 2025 09:51:32 +0200 Subject: [PATCH 1/8] Add a SepTop RBFE tutorial --- openmm_septop/python_tutorial.ipynb | 525 +++ openmm_septop/tyk2_ligands.sdf | 808 ++++ openmm_septop/tyk2_protein.pdb | 5265 +++++++++++++++++++++++++++ 3 files changed, 6598 insertions(+) create mode 100644 openmm_septop/python_tutorial.ipynb create mode 100644 openmm_septop/tyk2_ligands.sdf create mode 100644 openmm_septop/tyk2_protein.pdb diff --git a/openmm_septop/python_tutorial.ipynb b/openmm_septop/python_tutorial.ipynb new file mode 100644 index 0000000..f9eab10 --- /dev/null +++ b/openmm_septop/python_tutorial.ipynb @@ -0,0 +1,525 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "35354229", + "metadata": {}, + "source": [ + "# Running a SepTop RBFE calculation\n", + "\n", + "This tutorial gives a step-by-step process to set up a relative binding free energy (RBFE) simulation campaign using the Separated Topologies Protocol in OpenFE." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "fc97de03", + "metadata": {}, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "import openfe" + ] + }, + { + "cell_type": "markdown", + "id": "2fea29c3", + "metadata": {}, + "source": [ + "## Loading the ligands\n", + "\n", + "First we must load the chemical models between which we wish to calculate free energies.\n", + "In this example these are initially stored in a molfile (`.sdf`) containing multiple molecules.\n", + "This can be loaded using the `SDMolSupplier` class from rdkit and passed to openfe." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "41cf8be7", + "metadata": {}, + "outputs": [], + "source": [ + "from rdkit import Chem\n", + "supp = Chem.SDMolSupplier(\"tyk2_ligands.sdf\", removeHs=False)\n", + "ligands = [openfe.SmallMoleculeComponent.from_rdkit(mol) for mol in supp]" + ] + }, + { + "cell_type": "markdown", + "id": "8e5de19a", + "metadata": {}, + "source": [ + "## Charging the ligands\n", + "\n", + "It is recommended to use a single set of charges for each ligand to ensure reproducibility between repeats or consistent charges between different legs of a calculation involving the same ligand, like a relative binding affinity calculation for example. \n", + "\n", + "Here we will use some utility functions from OpenFE which can assign partial charges to a series of molecules with a variety of methods which can be configured via the `OpenFFPartialChargeSettings` class. In this example \n", + "we will charge the ligands using the `am1bcc` method from `ambertools` which is the default charge scheme used by OpenFE." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "5219106c", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Generating charges: 100%|███████████████████████| 10/10 [02:35<00:00, 15.56s/it]\n" + ] + } + ], + "source": [ + "from openfe.protocols.openmm_utils.omm_settings import OpenFFPartialChargeSettings\n", + "from openfe.protocols.openmm_utils.charge_generation import bulk_assign_partial_charges\n", + "\n", + "charge_settings = OpenFFPartialChargeSettings(partial_charge_method=\"am1bcc\", off_toolkit_backend=\"ambertools\")\n", + "\n", + "charged_ligands = bulk_assign_partial_charges(\n", + " molecules=ligands,\n", + " overwrite=False, \n", + " method=charge_settings.partial_charge_method,\n", + " toolkit_backend=charge_settings.off_toolkit_backend,\n", + " generate_n_conformers=charge_settings.number_of_conformers,\n", + " nagl_model=charge_settings.nagl_model,\n", + " processors=1\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "6963be83", + "metadata": {}, + "source": [ + "## Creating the `LigandNetwork`\n", + "\n", + "The first step is to create a `LigandNetwork`. Here, we will be using the same process as in the relative hybrid topology protocol, including the use of a mapper, even though mappings will not be used in the protocol. This is a temporary solution until we have developed scores specifically for the SepTop protocol.\n", + "\n", + "The pipeline for creating a `LigandNetwork` can involve three components:\n", + "\n", + "* **Atom Mapper**: Proposes potential atom mappings (descriptions of the alchemical change) for pairs of ligands. We will use the `LomapAtomMapper`. The atom mapping will only be used to score the potential edges, but will not used in the protocol.\n", + "* **Scorer**: Given an atom mapping, provides an estimate of the quality of that mapping (higher scores are better). We will use `default_lomap_scorer`.\n", + "* **Network Planner**: Creates the actual `LigandNetwork`; different network planners provide different strategies. We will create a minimal spanning network with the `generate_minimal_spanning_network` method.\n", + "\n", + "Each of these components could be replaced by other options." + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "id": "5a3cf244", + "metadata": {}, + "outputs": [], + "source": [ + "mapper = openfe.LomapAtomMapper(max3d=1.0, element_change=False)\n", + "scorer = openfe.lomap_scorers.default_lomap_score\n", + "network_planner = openfe.ligand_network_planning.generate_minimal_spanning_network" + ] + }, + { + "cell_type": "markdown", + "id": "acc13581", + "metadata": {}, + "source": [ + "The exact call signature depends on the network planner: a minimal spanning network requires a score, whereas that is optional for a radial network (but a radial network needs the central ligand to be provided)." + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "id": "f6e7bce5", + "metadata": {}, + "outputs": [], + "source": [ + "ligand_network = network_planner(\n", + " ligands=charged_ligands,\n", + " mappers=[mapper],\n", + " scorer=scorer\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "b7492637", + "metadata": {}, + "source": [ + "Now we can look at the overall structure of the `LigandNetwork`:" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "id": "e6ca6131", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from openfe.utils.atommapping_network_plotting import plot_atommapping_network\n", + "plot_atommapping_network(ligand_network)" + ] + }, + { + "cell_type": "markdown", + "id": "30b276b6", + "metadata": {}, + "source": [ + "You can output the ligand network to the same `graphml` format as we saw in the CLI tutorial with the following:" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "id": "2263838f", + "metadata": {}, + "outputs": [], + "source": [ + "with open(\"ligand_network.graphml\", mode='w') as f:\n", + " f.write(ligand_network.to_graphml())" + ] + }, + { + "cell_type": "markdown", + "id": "056924a3", + "metadata": {}, + "source": [ + "## Creating a single `Transformation`\n", + "\n", + "The `LigandNetwork` only knows about the small molecules and the alchemical connections between them. It doesn't know anything about environment (e.g., solvent) or about the `Protocol` that will be used during the simulation.\n", + "\n", + "That information in included in a `Transformation`. Each of these transformations corresponds to a thermodynamic cycle of one ligand transformation, including the complex and the solvent leg.\n", + "\n", + "In practice, this will be done for each edge of the `LigandNetwork` in a loop, but for illustrative purposes we'll dive into the details of creating a single transformation." + ] + }, + { + "cell_type": "markdown", + "id": "d0cb1329", + "metadata": {}, + "source": [ + "### Creating `ChemicalSystem`s\n", + "\n", + "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule in the `LigandNetwork`. We'll create a `SolventComponent` to describe the solvent, and a `ProteinComponent` for the protein.\n", + "\n", + "The `Component`s are joined in a `ChemicalSystem`, which describes all the particles in the simulation." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "9d2fbc22", + "metadata": {}, + "outputs": [], + "source": [ + "# defaults are water with NaCl at 0.15 M\n", + "solvent = openfe.SolventComponent()" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "3f1706ee", + "metadata": {}, + "outputs": [], + "source": [ + "protein = openfe.ProteinComponent.from_pdb_file(\"./tyk2_protein.pdb\")" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "710285ca", + "metadata": {}, + "outputs": [], + "source": [ + "systemA = openfe.ChemicalSystem({\n", + " 'ligand': charged_ligands[0],\n", + " 'solvent': solvent,\n", + " 'protein': protein\n", + "})\n", + "systemB = openfe.ChemicalSystem({\n", + " 'ligand': charged_ligands[0],\n", + " 'solvent': solvent,\n", + " 'protein': protein \n", + "})" + ] + }, + { + "cell_type": "markdown", + "id": "340d1a6e", + "metadata": {}, + "source": [ + "### Creating a `Protocol`\n", + "\n", + "The actual simulation is performed by a `Protocol`. We'll use an OpenMM-based hybrid topology relative free energy `Protocol`." + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "3f394a0d", + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/hannahbaumann/miniforge3/envs/septop/lib/python3.12/site-packages/Bio/Application/__init__.py:39: BiopythonDeprecationWarning: The Bio.Application modules and modules relying on it have been deprecated.\n", + "\n", + "Due to the on going maintenance burden of keeping command line application\n", + "wrappers up to date, we have decided to deprecate and eventually remove these\n", + "modules.\n", + "\n", + "We instead now recommend building your command line and invoking it directly\n", + "with the subprocess module.\n", + " warnings.warn(\n" + ] + } + ], + "source": [ + "from openfe.protocols.openmm_septop import SepTopProtocol" + ] + }, + { + "cell_type": "markdown", + "id": "3bddfa3c", + "metadata": {}, + "source": [ + "The easiest way to customize protocol settings is to start with the default settings, and modify them. Many settings carry units with them." + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "fb839094", + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "298.15 kelvin" + ], + "text/latex": [ + "$298.15\\ \\mathrm{kelvin}$" + ], + "text/plain": [ + "298.15 " + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "settings = SepTopProtocol.default_settings()\n", + "settings.thermo_settings.temperature # display default value" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "id": "e83630f0", + "metadata": {}, + "outputs": [], + "source": [ + "from openff.units import unit\n", + "\n", + "# change the value\n", + "settings.thermo_settings.temperature = 310.0 * unit.kelvin" + ] + }, + { + "cell_type": "markdown", + "id": "56658a3a", + "metadata": {}, + "source": [ + "We'll use the default settings for the protocol we'll use later, to match the behavior of the CLI." + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "7adf42d6", + "metadata": {}, + "outputs": [], + "source": [ + "default_settings = SepTopProtocol.default_settings()\n", + "protocol = SepTopProtocol(default_settings)" + ] + }, + { + "cell_type": "markdown", + "id": "318ff872", + "metadata": {}, + "source": [ + "### Creating the `Transformation`\n", + "\n", + "Once we have the mapping, the two `ChemicalSystem`s, and the `Protocol`, creating the `Transformation` is easy:" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "id": "44ba94ca", + "metadata": {}, + "outputs": [], + "source": [ + "transformation = openfe.Transformation(\n", + " systemA,\n", + " systemB,\n", + " protocol,\n", + " mapping=None,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "4283dfe4", + "metadata": {}, + "source": [ + "To summarize, this `Transformation` contains:\n", + "- chemical models of both sides of the alchemical transformation in `systemA` and `systemB`\n", + "- a description of the exact computational algorithm to use to perform the estimate in `protocol`" + ] + }, + { + "cell_type": "markdown", + "id": "1e29d1c8", + "metadata": {}, + "source": [ + "## Creating the `AlchemicalNetwork`\n", + "\n", + "The `AlchemicalNetwork` contains all the information needed to run the entire campaign. It consists of a `Transformation` for each edge of the campaign. We'll loop over all the edges to make each transformation." + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "id": "66666a80", + "metadata": {}, + "outputs": [], + "source": [ + "transformations = []\n", + "for edge in ligand_network.edges:\n", + " # use the solvent and protein created above\n", + " sysA_dict = {'ligand': edge.componentA,\n", + " 'protein': protein,\n", + " 'solvent': solvent}\n", + " sysB_dict = {'ligand': edge.componentB,\n", + " 'protein': protein,\n", + " 'solvent': solvent}\n", + " \n", + " # we don't have to name objects, but it can make things (like filenames) more convenient\n", + " sysA = openfe.ChemicalSystem(sysA_dict, name=f\"{edge.componentA.name}\")\n", + " sysB = openfe.ChemicalSystem(sysB_dict, name=f\"{edge.componentB.name}\")\n", + " \n", + " prefix = \"rbfe_\" # prefix is only to exactly reproduce CLI\n", + " \n", + " transformation = openfe.Transformation(\n", + " stateA=sysA,\n", + " stateB=sysB,\n", + " mapping=None,\n", + " protocol=protocol, # use protocol created above\n", + " name=f\"{prefix}{sysA.name}_{sysB.name}\"\n", + " )\n", + " transformations.append(transformation)\n", + "\n", + "network = openfe.AlchemicalNetwork(transformations)" + ] + }, + { + "cell_type": "markdown", + "id": "6c61fe36", + "metadata": {}, + "source": [ + "## Writing the `AlchemicalNetwork` to disk\n", + "\n", + "We'll write out each transformation to disk, so that they can be run independently using the `openfe quickrun` command:" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "id": "d6cebd9a", + "metadata": {}, + "outputs": [], + "source": [ + "import pathlib\n", + "# first we create the directory\n", + "transformation_dir = pathlib.Path(\"transformations\")\n", + "transformation_dir.mkdir(exist_ok=True)\n", + "\n", + "# then we write out each transformation\n", + "for transformation in network.edges:\n", + " transformation.dump(transformation_dir / f\"{transformation.name}.json\")" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "id": "b96b57a9", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "rbfe_lig_ejm_31_lig_ejm_42.json rbfe_lig_ejm_42_lig_ejm_43.json\n", + "rbfe_lig_ejm_31_lig_ejm_46.json rbfe_lig_ejm_46_lig_jmc_23.json\n", + "rbfe_lig_ejm_31_lig_ejm_47.json rbfe_lig_ejm_46_lig_jmc_27.json\n", + "rbfe_lig_ejm_31_lig_ejm_48.json rbfe_lig_ejm_46_lig_jmc_28.json\n", + "rbfe_lig_ejm_31_lig_ejm_50.json\n" + ] + } + ], + "source": [ + "!ls transformations/" + ] + }, + { + "cell_type": "markdown", + "id": "c30e8ae2", + "metadata": {}, + "source": [ + "Each of these individual `.json` files contains a `Transformation`, which contains all the information to run the calculation. These could be farmed out as individual jobs on a HPC cluster. For details on running them, follow from the section on running simulations in the RBFE CLI tutorial." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/openmm_septop/tyk2_ligands.sdf b/openmm_septop/tyk2_ligands.sdf new file mode 100644 index 0000000..8fea28e --- /dev/null +++ b/openmm_septop/tyk2_ligands.sdf @@ -0,0 +1,808 @@ +lig_ejm_31 + 3D + Schrodinger Suite 2021-1. + 32 33 0 0 1 0 999 V2000 + -4.7726 -2.8276 -16.4990 H 0 0 0 0 0 0 + -5.3616 -3.6890 -16.2224 C 0 0 0 0 0 0 + -4.7777 -4.9643 -16.1989 C 0 0 0 0 0 0 + -5.5357 -6.0885 -15.8273 C 0 0 0 0 0 0 + -6.9007 -5.9451 -15.4736 C 0 0 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-9.5511 -11.1143 -17.3033 C 0 0 0 0 0 0 + -8.7345 -9.9579 -17.2108 C 0 0 0 0 0 0 + -8.1156 -9.6410 -18.0354 H 0 0 0 0 0 0 + -9.5769 -11.9102 -18.4820 N 0 0 0 0 0 0 + -10.4125 -12.4719 -18.5849 H 0 0 0 0 0 0 + -8.6418 -12.0583 -19.4429 C 0 0 0 0 0 0 + -7.5768 -11.4445 -19.4773 O 0 0 0 0 0 0 + -9.0300 -13.0424 -20.5007 C 0 0 2 0 0 0 + -7.9790 -13.8599 -21.2474 C 0 0 1 0 0 0 + -8.6725 -12.7173 -21.9374 C 0 0 0 0 0 0 + -8.0920 -11.8168 -22.1314 H 0 0 0 0 0 0 + -9.4254 -12.9488 -22.6885 H 0 0 0 0 0 0 + -8.2615 -14.8677 -21.5420 H 0 0 0 0 0 0 + -6.2468 -13.7466 -21.0219 Cl 0 0 0 0 0 0 + -9.9956 -13.5261 -20.3580 H 0 0 0 0 0 0 + -11.0483 -11.0477 -14.3796 H 0 0 0 0 0 0 + -9.6507 -9.0421 -14.0475 H 0 0 0 0 0 0 + -4.7400 -7.5863 -15.8220 Cl 0 0 0 0 0 0 + -3.7318 -5.0262 -16.4169 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 2 7 1 0 0 0 + 2 3 2 0 0 0 + 3 4 1 0 0 0 + 3 36 1 0 0 0 + 4 5 2 0 0 0 + 4 35 1 0 0 0 + 5 6 1 0 0 0 + 5 10 1 0 0 0 + 6 7 2 0 0 0 + 6 9 1 0 0 0 + 7 8 1 0 0 0 + 10 11 2 0 0 0 + 10 12 1 0 0 0 + 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0 0 0 0 + -4.7554 -7.5923 -15.8220 Cl 0 0 0 0 0 0 + -3.7300 -5.0400 -16.4263 H 0 0 0 0 0 0 + 1 2 1 0 0 0 + 2 7 1 0 0 0 + 2 3 2 0 0 0 + 3 4 1 0 0 0 + 3 39 1 0 0 0 + 4 5 2 0 0 0 + 4 38 1 0 0 0 + 5 6 1 0 0 0 + 5 10 1 0 0 0 + 6 7 2 0 0 0 + 6 9 1 0 0 0 + 7 8 1 0 0 0 + 10 11 2 0 0 0 + 10 12 1 0 0 0 + 12 13 1 0 0 0 + 12 14 1 0 0 0 + 14 19 1 0 0 0 + 14 15 2 0 0 0 + 15 16 1 0 0 0 + 15 37 1 0 0 0 + 16 17 2 0 0 0 + 16 36 1 0 0 0 + 17 18 1 0 0 0 + 18 19 2 0 0 0 + 18 21 1 0 0 0 + 19 20 1 0 0 0 + 21 22 1 0 0 0 + 21 23 1 0 0 0 + 23 24 2 0 0 0 + 23 25 1 0 0 0 + 25 27 1 0 0 0 + 25 26 1 0 0 0 + 25 35 1 0 0 0 + 26 27 1 0 0 0 + 26 30 1 0 0 0 + 26 31 1 0 0 0 + 27 28 1 0 0 0 + 27 29 1 0 0 0 + 31 32 1 0 0 0 + 31 33 1 0 0 0 + 31 34 1 0 0 0 +M END +$$$$ diff --git a/openmm_septop/tyk2_protein.pdb b/openmm_septop/tyk2_protein.pdb new file mode 100644 index 0000000..8b0ba04 --- /dev/null +++ b/openmm_septop/tyk2_protein.pdb @@ -0,0 +1,5265 @@ +HEADER TRANSFERASE/TRANSFERASE INHIBITOR 08-AUG-12 4GIH +TITLE TYK2 (JH1) IN COMPLEX WITH +TITLE 2 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL) +TITLE 3 AMINO]PYRIDIN-4-YL}BENZAMIDE +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 2.00 ANGSTROMS +REMARK 3 R VALUE : 0.188000 +REMARK 3 FREE R VALUE : 0.217000 +REMARK 4 4GIH COMPLIES WITH FORMAT V. 3.30, +REMARK 200 TEMPERATURE (KELVIN) : 173.00 +REMARK 200 PH : 6.50 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +SEQRES 1 A 290 ACE THR VAL PHE HIS LYS ARG TYR LEU LYS LYS ILE ARG +SEQRES 2 A 290 ASP LEU GLY GLU GLY HIS PHE GLY LYS VAL SER LEU TYR +SEQRES 3 A 290 CYS TYR ASP PRO THR ASN ASP GLY THR GLY GLU MET VAL +SEQRES 4 A 290 ALA VAL LYS ALA LEU LYS ALA ASP ALA GLY PRO GLN HIS +SEQRES 5 A 290 ARG SER GLY TRP LYS GLN GLU ILE ASP ILE LEU ARG THR +SEQRES 6 A 290 LEU TYR HIS GLU HIS ILE ILE LYS TYR LYS GLY CYS CYS +SEQRES 7 A 290 GLU ASP ALA GLY ALA ALA SER LEU GLN LEU VAL MET GLU +SEQRES 8 A 290 TYR VAL PRO LEU GLY SER LEU ARG ASP TYR LEU PRO ARG +SEQRES 9 A 290 HIS SER ILE GLY LEU ALA GLN LEU LEU LEU PHE ALA GLN +SEQRES 10 A 290 GLN ILE CYS GLU GLY MET ALA TYR LEU HIS ALA GLN HIS +SEQRES 11 A 290 TYR ILE HIS ARG ASN LEU ALA ALA ARG ASN VAL LEU LEU +SEQRES 12 A 290 ASP ASN ASP ARG LEU VAL LYS ILE GLY ASP PHE GLY LEU +SEQRES 13 A 290 ALA LYS ALA VAL PRO GLU GLY HIS GLU TYR TYR ARG VAL +SEQRES 14 A 290 ARG GLU ASP GLY ASP SER PRO VAL PHE TRP TYR ALA PRO +SEQRES 15 A 290 GLU CYS LEU LYS GLU TYR LYS PHE TYR TYR ALA SER ASP +SEQRES 16 A 290 VAL TRP SER PHE GLY VAL THR LEU TYR GLU LEU LEU THR +SEQRES 17 A 290 HIS CYS ASP SER SER GLN SER PRO PRO THR LYS PHE LEU +SEQRES 18 A 290 GLU LEU ILE GLY ILE ALA GLN GLY GLN MET THR VAL LEU +SEQRES 19 A 290 ARG LEU THR GLU LEU LEU GLU ARG GLY GLU ARG LEU PRO +SEQRES 20 A 290 ARG PRO ASP LYS CYS PRO ALA GLU VAL TYR HIS LEU MET +SEQRES 21 A 290 LYS ASN CYS TRP GLU THR GLU ALA SER PHE ARG PRO THR +SEQRES 22 A 290 PHE GLU ASN LEU ILE PRO ILE LEU LYS THR VAL HIS GLU +SEQRES 23 A 290 LYS TYR ARG NME +FORMUL 2 HOH *46(H2 0) +HELIX 1 1 HIS A 940 HIS A 940 1 +HELIX 2 2 ARG A 941 ARG A 941 1 +HELIX 3 3 SER A 942 SER A 942 1 +HELIX 4 4 GLY A 943 GLY A 943 1 +HELIX 5 5 TRP A 944 TRP A 944 1 +HELIX 6 6 LYS A 945 LYS A 945 1 +HELIX 7 7 GLN A 946 GLN A 946 1 +HELIX 8 8 GLU A 947 GLU A 947 1 +HELIX 9 9 ILE A 948 ILE A 948 1 +HELIX 10 10 ASP A 949 ASP A 949 1 +HELIX 11 11 ILE A 950 ILE A 950 1 +HELIX 12 12 LEU A 951 LEU A 951 1 +HELIX 13 13 ARG A 952 ARG A 952 1 +HELIX 14 14 THR A 953 THR A 953 1 +HELIX 15 15 LEU A 986 LEU A 986 1 +HELIX 16 16 ARG A 987 ARG A 987 1 +HELIX 17 17 ASP A 988 ASP A 988 1 +HELIX 18 18 TYR A 989 TYR A 989 1 +HELIX 19 19 LEU A 997 LEU A 997 1 +HELIX 20 20 ALA A 998 ALA A 998 1 +HELIX 21 21 GLN A 999 GLN A 999 1 +HELIX 22 22 LEU A 1000 LEU A 1000 1 +HELIX 23 23 LEU A 1001 LEU A 1001 1 +HELIX 24 24 LEU A 1002 LEU A 1002 1 +HELIX 25 25 PHE A 1003 PHE A 1003 1 +HELIX 26 26 ALA A 1004 ALA A 1004 1 +HELIX 27 27 GLN A 1005 GLN A 1005 1 +HELIX 28 28 GLN A 1006 GLN A 1006 1 +HELIX 29 29 ILE A 1007 ILE A 1007 1 +HELIX 30 30 CYS A 1008 CYS A 1008 1 +HELIX 31 31 GLU A 1009 GLU A 1009 1 +HELIX 32 32 GLY A 1010 GLY A 1010 1 +HELIX 33 33 MET A 1011 MET A 1011 1 +HELIX 34 34 ALA A 1012 ALA A 1012 1 +HELIX 35 35 TYR A 1013 TYR A 1013 1 +HELIX 36 36 LEU A 1014 LEU A 1014 1 +HELIX 37 37 HIS A 1015 HIS A 1015 1 +HELIX 38 38 ALA A 1016 ALA A 1016 1 +HELIX 39 39 TYR A 1080 TYR A 1080 1 +HELIX 40 40 ALA A 1081 ALA A 1081 1 +HELIX 41 41 SER A 1082 SER A 1082 1 +HELIX 42 42 ASP A 1083 ASP A 1083 1 +HELIX 43 43 VAL A 1084 VAL A 1084 1 +HELIX 44 44 TRP A 1085 TRP A 1085 1 +HELIX 45 45 SER A 1086 SER A 1086 1 +HELIX 46 46 PHE A 1087 PHE A 1087 1 +HELIX 47 47 GLY A 1088 GLY A 1088 1 +HELIX 48 48 VAL A 1089 VAL A 1089 1 +HELIX 49 49 THR A 1090 THR A 1090 1 +HELIX 50 50 LEU A 1091 LEU A 1091 1 +HELIX 51 51 TYR A 1092 TYR A 1092 1 +HELIX 52 52 GLU A 1093 GLU A 1093 1 +HELIX 53 53 LEU A 1094 LEU A 1094 1 +HELIX 54 54 LEU A 1095 LEU A 1095 1 +HELIX 55 55 LYS A 1107 LYS A 1107 1 +HELIX 56 56 PHE A 1108 PHE A 1108 1 +HELIX 57 57 LEU A 1109 LEU A 1109 1 +HELIX 58 58 GLU A 1110 GLU A 1110 1 +HELIX 59 59 LEU A 1111 LEU A 1111 1 +HELIX 60 60 ILE A 1112 ILE A 1112 1 +HELIX 61 61 THR A 1120 THR A 1120 1 +HELIX 62 62 VAL A 1121 VAL A 1121 1 +HELIX 63 63 LEU A 1122 LEU A 1122 1 +HELIX 64 64 ARG A 1123 ARG A 1123 1 +HELIX 65 65 LEU A 1124 LEU A 1124 1 +HELIX 66 66 THR A 1125 THR A 1125 1 +HELIX 67 67 GLU A 1126 GLU A 1126 1 +HELIX 68 68 LEU A 1127 LEU A 1127 1 +HELIX 69 69 LEU A 1128 LEU A 1128 1 +HELIX 70 70 GLU A 1129 GLU A 1129 1 +HELIX 71 71 GLU A 1143 GLU A 1143 1 +HELIX 72 72 VAL A 1144 VAL A 1144 1 +HELIX 73 73 TYR A 1145 TYR A 1145 1 +HELIX 74 74 HIS A 1146 HIS A 1146 1 +HELIX 75 75 LEU A 1147 LEU A 1147 1 +HELIX 76 76 MET A 1148 MET A 1148 1 +HELIX 77 77 LYS A 1149 LYS A 1149 1 +HELIX 78 78 ASN A 1150 ASN A 1150 1 +HELIX 79 79 CYS A 1151 CYS A 1151 1 +HELIX 80 80 PHE A 1162 PHE A 1162 1 +HELIX 81 81 GLU A 1163 GLU A 1163 1 +HELIX 82 82 ASN A 1164 ASN A 1164 1 +HELIX 83 83 LEU A 1165 LEU A 1165 1 +HELIX 84 84 ILE A 1166 ILE A 1166 1 +HELIX 85 85 PRO A 1167 PRO A 1167 1 +HELIX 86 86 ILE A 1168 ILE A 1168 1 +HELIX 87 87 LEU A 1169 LEU A 1169 1 +HELIX 88 88 LYS A 1170 LYS A 1170 1 +HELIX 89 89 THR A 1171 THR A 1171 1 +HELIX 90 90 VAL A 1172 VAL A 1172 1 +HELIX 91 91 HIS A 1173 HIS A 1173 1 +HELIX 92 92 GLU A 1174 GLU A 1174 1 +HELIX 93 93 LYS A 1175 LYS A 1175 1 +HELIX 94 94 TYR A 1176 TYR A 1176 1 +TURN 1 1 THR A 890 THR A 890 +TURN 2 2 VAL A 891 VAL A 891 +TURN 3 3 HIS A 893 HIS A 893 +TURN 4 4 LYS A 894 LYS A 894 +TURN 5 5 ARG A 895 ARG A 895 +TURN 6 6 TYR A 896 TYR A 896 +TURN 7 7 GLY A 906 GLY A 906 +TURN 8 8 HIS A 907 HIS A 907 +TURN 9 9 PHE A 908 PHE A 908 +TURN 10 10 GLY A 909 GLY A 909 +TURN 11 11 ASP A 917 ASP A 917 +TURN 12 12 PRO A 918 PRO A 918 +TURN 13 13 THR A 919 THR A 919 +TURN 14 14 ASN A 920 ASN A 920 +TURN 15 15 ASP A 921 ASP A 921 +TURN 16 16 GLY A 922 GLY A 922 +TURN 17 17 THR A 923 THR A 923 +TURN 18 18 GLY A 924 GLY A 924 +TURN 19 19 ALA A 931 ALA A 931 +TURN 20 20 LEU A 932 LEU A 932 +TURN 21 21 LYS A 933 LYS A 933 +TURN 22 22 ALA A 934 ALA A 934 +TURN 23 23 ASP A 935 ASP A 935 +TURN 24 24 ALA A 936 ALA A 936 +TURN 25 25 GLY A 937 GLY A 937 +TURN 26 26 PRO A 938 PRO A 938 +TURN 27 27 GLN A 939 GLN A 939 +TURN 28 28 LEU A 954 LEU A 954 +TURN 29 29 TYR A 955 TYR A 955 +TURN 30 30 HIS A 956 HIS A 956 +TURN 31 31 GLU A 957 GLU A 957 +TURN 32 32 HIS A 958 HIS A 958 +TURN 33 33 ILE A 959 ILE A 959 +TURN 34 34 ILE A 960 ILE A 960 +TURN 35 35 LYS A 961 LYS A 961 +TURN 36 36 ALA A 969 ALA A 969 +TURN 37 37 GLY A 970 GLY A 970 +TURN 38 38 ALA A 971 ALA A 971 +TURN 39 39 ALA A 972 ALA A 972 +TURN 40 40 TYR A 980 TYR A 980 +TURN 41 41 VAL A 981 VAL A 981 +TURN 42 42 PRO A 982 PRO A 982 +TURN 43 43 LEU A 983 LEU A 983 +TURN 44 44 LEU A 990 LEU A 990 +TURN 45 45 PRO A 991 PRO A 991 +TURN 46 46 ARG A 992 ARG A 992 +TURN 47 47 HIS A 993 HIS A 993 +TURN 48 48 SER A 994 SER A 994 +TURN 49 49 ILE A 995 ILE A 995 +TURN 50 50 GLY A 996 GLY A 996 +TURN 51 51 GLN A1017 GLN A1017 +TURN 52 52 HIS A1018 HIS A1018 +TURN 53 53 HIS A1021 HIS A1021 +TURN 54 54 ARG A1022 ARG A1022 +TURN 55 55 ASN A1023 ASN A1023 +TURN 56 56 LEU A1024 LEU A1024 +TURN 57 57 ALA A1025 ALA A1025 +TURN 58 58 ALA A1026 ALA A1026 +TURN 59 59 ARG A1027 ARG A1027 +TURN 60 60 ASN A1028 ASN A1028 +TURN 61 61 ASP A1034 ASP A1034 +TURN 62 62 ARG A1035 ARG A1035 +TURN 63 63 GLY A1040 GLY A1040 +TURN 64 64 ASP A1041 ASP A1041 +TURN 65 65 PHE A1042 PHE A1042 +TURN 66 66 GLY A1043 GLY A1043 +TURN 67 67 LEU A1044 LEU A1044 +TURN 68 68 ALA A1045 ALA A1045 +TURN 69 69 VAL A1048 VAL A1048 +TURN 70 70 PRO A1049 PRO A1049 +TURN 71 71 GLU A1050 GLU A1050 +TURN 72 72 GLY A1051 GLY A1051 +TURN 73 73 HIS A1052 HIS A1052 +TURN 74 74 GLU A1053 GLU A1053 +TURN 75 75 VAL A1057 VAL A1057 +TURN 76 76 ARG A1058 ARG A1058 +TURN 77 77 GLU A1059 GLU A1059 +TURN 78 78 ASP A1060 ASP A1060 +TURN 79 79 GLY A1061 GLY A1061 +TURN 80 80 ASP A1062 ASP A1062 +TURN 81 81 SER A1063 SER A1063 +TURN 82 82 PRO A1064 PRO A1064 +TURN 83 83 VAL A1065 VAL A1065 +TURN 84 84 PHE A1066 PHE A1066 +TURN 85 85 TRP A1067 TRP A1067 +TURN 86 86 TYR A1068 TYR A1068 +TURN 87 87 ALA A1069 ALA A1069 +TURN 88 88 PRO A1070 PRO A1070 +TURN 89 89 GLU A1071 GLU A1071 +TURN 90 90 CYS A1072 CYS A1072 +TURN 91 91 LEU A1073 LEU A1073 +TURN 92 92 LYS A1074 LYS A1074 +TURN 93 93 GLU A1075 GLU A1075 +TURN 94 94 TYR A1076 TYR A1076 +TURN 95 95 THR A1096 THR A1096 +TURN 96 96 HIS A1097 HIS A1097 +TURN 97 97 CYS A1098 CYS A1098 +TURN 98 98 ASP A1099 ASP A1099 +TURN 99 99 SER A1100 SER A1100 +TURN 100 100 SER A1101 SER A1101 +TURN 101 101 GLN A1102 GLN A1102 +TURN 102 102 SER A1103 SER A1103 +TURN 103 103 PRO A1104 PRO A1104 +TURN 104 104 PRO A1105 PRO A1105 +TURN 105 105 THR A1106 THR A1106 +TURN 106 106 GLY A1113 GLY A1113 +TURN 107 107 ILE A1114 ILE A1114 +TURN 108 108 ALA A1115 ALA A1115 +TURN 109 109 GLN A1116 GLN A1116 +TURN 110 110 GLY A1117 GLY A1117 +TURN 111 111 GLN A1118 GLN A1118 +TURN 112 112 MET A1119 MET A1119 +TURN 113 113 ARG A1130 ARG A1130 +TURN 114 114 GLY A1131 GLY A1131 +TURN 115 115 GLU A1132 GLU A1132 +TURN 116 116 ARG A1133 ARG A1133 +TURN 117 117 LEU A1134 LEU A1134 +TURN 118 118 PRO A1135 PRO A1135 +TURN 119 119 ARG A1136 ARG A1136 +TURN 120 120 PRO A1137 PRO A1137 +TURN 121 121 ASP A1138 ASP A1138 +TURN 122 122 LYS A1139 LYS A1139 +TURN 123 123 CYS A1140 CYS A1140 +TURN 124 124 PRO A1141 PRO A1141 +TURN 125 125 ALA A1142 ALA A1142 +TURN 126 126 TRP A1152 TRP A1152 +TURN 127 127 GLU A1153 GLU A1153 +TURN 128 128 THR A1154 THR A1154 +TURN 129 129 GLU A1155 GLU A1155 +TURN 130 130 ALA A1156 ALA A1156 +TURN 131 131 SER A1157 SER A1157 +TURN 132 132 PHE A1158 PHE A1158 +TURN 133 133 ARG A1159 ARG A1159 +TURN 134 134 PRO A1160 PRO A1160 +TURN 135 135 THR A1161 THR A1161 +TURN 136 136 ARG A1177 ARG A1177 +SHEET 1 1 1 PHE A 892 PHE A 892 0 +SHEET 1 2 1 LEU A 897 LEU A 897 0 +SHEET 1 3 1 LYS A 898 LYS A 898 0 +SHEET 1 4 1 LYS A 899 LYS A 899 0 +SHEET 1 5 1 ILE A 900 ILE A 900 0 +SHEET 1 6 1 ARG A 901 ARG A 901 0 +SHEET 1 7 1 ASP A 902 ASP A 902 0 +SHEET 1 8 1 LEU A 903 LEU A 903 0 +SHEET 1 9 1 GLY A 904 GLY A 904 0 +SHEET 1 10 1 GLU A 905 GLU A 905 0 +SHEET 1 11 1 LYS A 910 LYS A 910 0 +SHEET 1 12 1 VAL A 911 VAL A 911 0 +SHEET 1 13 1 SER A 912 SER A 912 0 +SHEET 1 14 1 LEU A 913 LEU A 913 0 +SHEET 1 15 1 TYR A 914 TYR A 914 0 +SHEET 1 16 1 CYS A 915 CYS A 915 0 +SHEET 1 17 1 TYR A 916 TYR A 916 0 +SHEET 1 18 1 GLU A 925 GLU A 925 0 +SHEET 1 19 1 MET A 926 MET A 926 0 +SHEET 1 20 1 VAL A 927 VAL A 927 0 +SHEET 1 21 1 ALA A 928 ALA A 928 0 +SHEET 1 22 1 VAL A 929 VAL A 929 0 +SHEET 1 23 1 LYS A 930 LYS A 930 0 +SHEET 1 24 1 TYR A 962 TYR A 962 0 +SHEET 1 25 1 LYS A 963 LYS A 963 0 +SHEET 1 26 1 GLY A 964 GLY A 964 0 +SHEET 1 27 1 CYS A 965 CYS A 965 0 +SHEET 1 28 1 CYS A 966 CYS A 966 0 +SHEET 1 29 1 GLU A 967 GLU A 967 0 +SHEET 1 30 1 ASP A 968 ASP A 968 0 +SHEET 1 31 1 SER A 973 SER A 973 0 +SHEET 1 32 1 LEU A 974 LEU A 974 0 +SHEET 1 33 1 GLN A 975 GLN A 975 0 +SHEET 1 34 1 LEU A 976 LEU A 976 0 +SHEET 1 35 1 VAL A 977 VAL A 977 0 +SHEET 1 36 1 MET A 978 MET A 978 0 +SHEET 1 37 1 GLU A 979 GLU A 979 0 +SHEET 1 38 1 GLY A 984 GLY A 984 0 +SHEET 1 39 1 SER A 985 SER A 985 0 +SHEET 1 40 1 TYR A1019 TYR A1019 0 +SHEET 1 41 1 ILE A1020 ILE A1020 0 +SHEET 1 42 1 VAL A1029 VAL A1029 0 +SHEET 1 43 1 LEU A1030 LEU A1030 0 +SHEET 1 44 1 LEU A1031 LEU A1031 0 +SHEET 1 45 1 ASP A1032 ASP A1032 0 +SHEET 1 46 1 ASN A1033 ASN A1033 0 +SHEET 1 47 1 LEU A1036 LEU A1036 0 +SHEET 1 48 1 VAL A1037 VAL A1037 0 +SHEET 1 49 1 LYS A1038 LYS A1038 0 +SHEET 1 50 1 ILE A1039 ILE A1039 0 +SHEET 1 51 1 LYS A1046 LYS A1046 0 +SHEET 1 52 1 ALA A1047 ALA A1047 0 +SHEET 1 53 1 TYR A1054 TYR A1054 0 +SHEET 1 54 1 TYR A1055 TYR A1055 0 +SHEET 1 55 1 ARG A1056 ARG A1056 0 +SHEET 1 56 1 LYS A1077 LYS A1077 0 +SHEET 1 57 1 PHE A1078 PHE A1078 0 +SHEET 1 58 1 TYR A1079 TYR A1079 0 +CRYST1 36.165 74.378 105.855 90.00 90.00 90.00 P 21 21 21 4 +HETATM 1 CH3 ACE A 889 -15.732 -12.864 4.220 1.00 0.00 C +HETATM 2 C ACE A 889 -15.275 -14.196 3.637 1.00 0.00 C +HETATM 3 O ACE A 889 -14.652 -14.991 4.340 1.00 0.00 O +HETATM 4 H1 ACE A 889 -16.002 -12.982 5.270 1.00 0.00 H +HETATM 5 H2 ACE A 889 -14.929 -12.130 4.152 1.00 0.00 H +HETATM 6 H3 ACE A 889 -16.601 -12.476 3.688 1.00 0.00 H +ATOM 7 N THR A 890 -15.598 -14.429 2.353 1.00 62.43 N +ATOM 8 CA THR A 890 -15.253 -15.636 1.596 1.00 60.76 C +ATOM 9 C THR A 890 -13.728 -15.808 1.437 1.00 61.63 C +ATOM 10 O THR A 890 -13.057 -14.865 1.010 1.00 59.62 O +ATOM 11 CB THR A 890 -15.878 -15.600 0.175 1.00 68.55 C +ATOM 12 OG1 THR A 890 -17.275 -15.404 0.279 1.00 68.98 O +ATOM 13 CG2 THR A 890 -15.641 -16.864 -0.673 1.00 67.10 C +ATOM 14 H THR A 890 -16.131 -13.741 1.843 1.00 62.43 H +ATOM 15 HA THR A 890 -15.657 -16.495 2.138 1.00 60.76 H +ATOM 16 HB THR A 890 -15.486 -14.740 -0.370 1.00 68.55 H +ATOM 17 HG1 THR A 890 -17.660 -15.485 -0.597 1.00 68.98 H +ATOM 18 HG21 THR A 890 -16.174 -16.811 -1.622 1.00 67.10 H +ATOM 19 HG22 THR A 890 -14.586 -17.003 -0.909 1.00 67.10 H +ATOM 20 HG23 THR A 890 -15.983 -17.757 -0.151 1.00 67.10 H +ATOM 21 N VAL A 891 -13.227 -17.004 1.789 1.00 57.37 N +ATOM 22 CA VAL A 891 -11.803 -17.336 1.789 1.00 55.39 C +ATOM 23 C VAL A 891 -11.483 -18.439 0.760 1.00 56.21 C +ATOM 24 O VAL A 891 -12.250 -19.389 0.602 1.00 57.24 O +ATOM 25 CB VAL A 891 -11.320 -17.758 3.209 1.00 60.85 C +ATOM 26 CG1 VAL A 891 -11.950 -19.060 3.745 1.00 62.96 C +ATOM 27 CG2 VAL A 891 -9.784 -17.834 3.316 1.00 59.88 C +ATOM 28 H VAL A 891 -13.847 -17.732 2.112 1.00 57.37 H +ATOM 29 HA VAL A 891 -11.234 -16.448 1.521 1.00 55.39 H +ATOM 30 HB VAL A 891 -11.634 -16.961 3.885 1.00 60.85 H +ATOM 31 HG11 VAL A 891 -11.669 -19.225 4.785 1.00 62.96 H +ATOM 32 HG12 VAL A 891 -13.039 -19.021 3.707 1.00 62.96 H +ATOM 33 HG13 VAL A 891 -11.625 -19.935 3.183 1.00 62.96 H +ATOM 34 HG21 VAL A 891 -9.472 -17.993 4.349 1.00 59.88 H +ATOM 35 HG22 VAL A 891 -9.371 -18.651 2.725 1.00 59.88 H +ATOM 36 HG23 VAL A 891 -9.317 -16.908 2.976 1.00 59.88 H +ATOM 37 N PHE A 892 -10.332 -18.268 0.093 1.00 49.19 N +ATOM 38 CA PHE A 892 -9.736 -19.179 -0.880 1.00 47.07 C +ATOM 39 C PHE A 892 -8.379 -19.653 -0.337 1.00 52.74 C +ATOM 40 O PHE A 892 -7.608 -18.826 0.150 1.00 53.11 O +ATOM 41 CB PHE A 892 -9.546 -18.424 -2.216 1.00 45.10 C +ATOM 42 CG PHE A 892 -10.806 -18.200 -3.035 1.00 44.18 C +ATOM 43 CD1 PHE A 892 -11.099 -19.048 -4.122 1.00 44.87 C +ATOM 44 CD2 PHE A 892 -11.756 -17.229 -2.654 1.00 45.07 C +ATOM 45 CE1 PHE A 892 -12.289 -18.908 -4.823 1.00 45.27 C +ATOM 46 CE2 PHE A 892 -12.944 -17.110 -3.362 1.00 46.87 C +ATOM 47 CZ PHE A 892 -13.211 -17.944 -4.440 1.00 44.38 C +ATOM 48 H PHE A 892 -9.787 -17.438 0.287 1.00 49.19 H +ATOM 49 HA PHE A 892 -10.371 -20.052 -1.044 1.00 47.07 H +ATOM 50 HB3 PHE A 892 -8.819 -18.942 -2.845 1.00 45.10 H +ATOM 51 HB2 PHE A 892 -9.116 -17.444 -2.011 1.00 45.10 H +ATOM 52 HD1 PHE A 892 -10.391 -19.801 -4.420 1.00 44.87 H +ATOM 53 HD2 PHE A 892 -11.569 -16.581 -1.809 1.00 45.07 H +ATOM 54 HE1 PHE A 892 -12.501 -19.556 -5.660 1.00 45.27 H +ATOM 55 HE2 PHE A 892 -13.672 -16.374 -3.064 1.00 46.87 H +ATOM 56 HZ PHE A 892 -14.142 -17.847 -4.977 1.00 44.38 H +ATOM 57 N HIS A 893 -8.096 -20.961 -0.436 1.00 50.80 N +ATOM 58 CA HIS A 893 -6.829 -21.549 0.015 1.00 51.86 C +ATOM 59 C HIS A 893 -5.854 -21.664 -1.167 1.00 53.50 C +ATOM 60 O HIS A 893 -6.229 -22.208 -2.207 1.00 52.26 O +ATOM 61 CB HIS A 893 -7.080 -22.921 0.672 1.00 55.68 C +ATOM 62 CG HIS A 893 -8.193 -22.954 1.691 1.00 61.81 C +ATOM 63 ND1 HIS A 893 -9.452 -23.496 1.413 1.00 65.50 N +ATOM 64 CD2 HIS A 893 -8.184 -22.495 2.993 1.00 65.19 C +ATOM 65 CE1 HIS A 893 -10.148 -23.333 2.531 1.00 67.02 C +ATOM 66 NE2 HIS A 893 -9.446 -22.747 3.501 1.00 67.16 N +ATOM 67 H HIS A 893 -8.769 -21.596 -0.844 1.00 50.80 H +ATOM 68 HA HIS A 893 -6.383 -20.908 0.779 1.00 51.86 H +ATOM 69 HB3 HIS A 893 -6.171 -23.242 1.179 1.00 55.68 H +ATOM 70 HB2 HIS A 893 -7.292 -23.675 -0.087 1.00 55.68 H +ATOM 71 HD2 HIS A 893 -7.410 -22.016 3.574 1.00 65.19 H +ATOM 72 HE1 HIS A 893 -11.176 -23.645 2.643 1.00 67.02 H +ATOM 73 HE2 HIS A 893 -9.776 -22.523 4.430 1.00 67.16 H +ATOM 74 N LYS A 894 -4.615 -21.166 -0.990 1.00 50.22 N +ATOM 75 CA LYS A 894 -3.603 -21.102 -2.055 1.00 49.02 C +ATOM 76 C LYS A 894 -3.093 -22.481 -2.531 1.00 53.09 C +ATOM 77 O LYS A 894 -2.649 -22.591 -3.672 1.00 51.68 O +ATOM 78 CB LYS A 894 -2.443 -20.167 -1.638 1.00 52.12 C +ATOM 79 CG LYS A 894 -1.600 -19.701 -2.841 1.00 67.25 C +ATOM 80 CD LYS A 894 -0.571 -18.609 -2.518 1.00 79.06 C +ATOM 81 CE LYS A 894 0.105 -18.102 -3.806 1.00 86.18 C +ATOM 82 NZ LYS A 894 1.179 -17.132 -3.537 1.00 95.28 N1+ +ATOM 83 H LYS A 894 -4.367 -20.734 -0.111 1.00 50.22 H +ATOM 84 HA LYS A 894 -4.096 -20.649 -2.916 1.00 49.02 H +ATOM 85 HB3 LYS A 894 -1.815 -20.639 -0.881 1.00 52.12 H +ATOM 86 HB2 LYS A 894 -2.857 -19.278 -1.165 1.00 52.12 H +ATOM 87 HG3 LYS A 894 -2.267 -19.334 -3.621 1.00 67.25 H +ATOM 88 HG2 LYS A 894 -1.071 -20.551 -3.272 1.00 67.25 H +ATOM 89 HD3 LYS A 894 0.177 -19.010 -1.831 1.00 79.06 H +ATOM 90 HD2 LYS A 894 -1.058 -17.783 -1.996 1.00 79.06 H +ATOM 91 HE3 LYS A 894 -0.633 -17.631 -4.457 1.00 86.18 H +ATOM 92 HE2 LYS A 894 0.534 -18.936 -4.361 1.00 86.18 H +ATOM 93 HZ1 LYS A 894 1.906 -17.573 -2.992 1.00 95.28 H +ATOM 94 HZ2 LYS A 894 1.567 -16.796 -4.406 1.00 95.28 H +ATOM 95 HZ3 LYS A 894 0.818 -16.346 -3.009 1.00 95.28 H +ATOM 96 N ARG A 895 -3.219 -23.513 -1.678 1.00 51.74 N +ATOM 97 CA ARG A 895 -2.936 -24.922 -1.981 1.00 52.94 C +ATOM 98 C ARG A 895 -3.820 -25.522 -3.099 1.00 55.31 C +ATOM 99 O ARG A 895 -3.417 -26.518 -3.700 1.00 55.61 O +ATOM 100 CB ARG A 895 -3.055 -25.742 -0.675 1.00 57.62 C +ATOM 101 CG ARG A 895 -4.449 -25.700 -0.018 1.00 70.70 C +ATOM 102 CD ARG A 895 -4.551 -26.532 1.269 1.00 85.20 C +ATOM 103 NE ARG A 895 -5.826 -26.282 1.965 1.00 97.62 N +ATOM 104 CZ ARG A 895 -6.474 -27.088 2.829 1.00116.87 C +ATOM 105 NH1 ARG A 895 -6.007 -28.297 3.178 1.00109.22 N +ATOM 106 NH2 ARG A 895 -7.629 -26.662 3.356 1.00103.80 N1+ +ATOM 107 H ARG A 895 -3.593 -23.332 -0.758 1.00 51.74 H +ATOM 108 HA ARG A 895 -1.902 -24.980 -2.325 1.00 52.94 H +ATOM 109 HB3 ARG A 895 -2.322 -25.366 0.041 1.00 57.62 H +ATOM 110 HB2 ARG A 895 -2.772 -26.779 -0.866 1.00 57.62 H +ATOM 111 HG3 ARG A 895 -5.142 -26.145 -0.732 1.00 70.70 H +ATOM 112 HG2 ARG A 895 -4.799 -24.681 0.135 1.00 70.70 H +ATOM 113 HD3 ARG A 895 -3.681 -26.417 1.916 1.00 85.20 H +ATOM 114 HD2 ARG A 895 -4.581 -27.578 0.965 1.00 85.20 H +ATOM 115 HE ARG A 895 -6.255 -25.393 1.754 1.00 97.62 H +ATOM 116 HH12 ARG A 895 -6.515 -28.879 3.827 1.00109.22 H +ATOM 117 HH11 ARG A 895 -5.149 -28.646 2.769 1.00109.22 H +ATOM 118 HH22 ARG A 895 -8.146 -27.249 3.995 1.00103.80 H +ATOM 119 HH21 ARG A 895 -8.011 -25.764 3.096 1.00103.80 H +ATOM 120 N TYR A 896 -4.993 -24.917 -3.353 1.00 49.98 N +ATOM 121 CA TYR A 896 -5.948 -25.341 -4.378 1.00 49.28 C +ATOM 122 C TYR A 896 -5.900 -24.464 -5.642 1.00 50.16 C +ATOM 123 O TYR A 896 -6.491 -24.862 -6.644 1.00 48.17 O +ATOM 124 CB TYR A 896 -7.364 -25.348 -3.770 1.00 51.36 C +ATOM 125 CG TYR A 896 -7.587 -26.246 -2.560 1.00 55.87 C +ATOM 126 CD1 TYR A 896 -6.988 -27.524 -2.475 1.00 59.63 C +ATOM 127 CD2 TYR A 896 -8.449 -25.818 -1.529 1.00 57.59 C +ATOM 128 CE1 TYR A 896 -7.261 -28.365 -1.380 1.00 63.33 C +ATOM 129 CE2 TYR A 896 -8.717 -26.657 -0.430 1.00 61.39 C +ATOM 130 CZ TYR A 896 -8.130 -27.935 -0.360 1.00 71.07 C +ATOM 131 OH TYR A 896 -8.409 -28.757 0.692 1.00 74.22 O +ATOM 132 H TYR A 896 -5.258 -24.104 -2.814 1.00 49.98 H +ATOM 133 HA TYR A 896 -5.716 -26.351 -4.712 1.00 49.28 H +ATOM 134 HB3 TYR A 896 -8.095 -25.639 -4.525 1.00 51.36 H +ATOM 135 HB2 TYR A 896 -7.618 -24.330 -3.482 1.00 51.36 H +ATOM 136 HD1 TYR A 896 -6.338 -27.885 -3.257 1.00 59.63 H +ATOM 137 HD2 TYR A 896 -8.922 -24.848 -1.582 1.00 57.59 H +ATOM 138 HE1 TYR A 896 -6.810 -29.346 -1.334 1.00 63.33 H +ATOM 139 HE2 TYR A 896 -9.385 -26.322 0.350 1.00 61.39 H +ATOM 140 HH TYR A 896 -7.997 -29.621 0.612 1.00 74.22 H +ATOM 141 N LEU A 897 -5.197 -23.318 -5.597 1.00 46.72 N +ATOM 142 CA LEU A 897 -5.001 -22.416 -6.732 1.00 44.74 C +ATOM 143 C LEU A 897 -3.851 -22.919 -7.625 1.00 48.16 C +ATOM 144 O LEU A 897 -2.685 -22.753 -7.264 1.00 48.59 O +ATOM 145 CB LEU A 897 -4.714 -20.987 -6.202 1.00 44.20 C +ATOM 146 CG LEU A 897 -5.924 -20.222 -5.622 1.00 48.88 C +ATOM 147 CD1 LEU A 897 -5.488 -18.979 -4.825 1.00 51.85 C +ATOM 148 CD2 LEU A 897 -6.961 -19.837 -6.697 1.00 47.58 C +ATOM 149 H LEU A 897 -4.710 -23.068 -4.748 1.00 46.72 H +ATOM 150 HA LEU A 897 -5.907 -22.403 -7.338 1.00 44.74 H +ATOM 151 HB3 LEU A 897 -4.297 -20.372 -6.995 1.00 44.20 H +ATOM 152 HB2 LEU A 897 -3.930 -21.049 -5.447 1.00 44.20 H +ATOM 153 HG LEU A 897 -6.405 -20.889 -4.908 1.00 48.88 H +ATOM 154 HD11 LEU A 897 -5.824 -19.067 -3.792 1.00 51.85 H +ATOM 155 HD12 LEU A 897 -4.406 -18.850 -4.810 1.00 51.85 H +ATOM 156 HD13 LEU A 897 -5.915 -18.056 -5.220 1.00 51.85 H +ATOM 157 HD21 LEU A 897 -7.934 -19.654 -6.242 1.00 47.58 H +ATOM 158 HD22 LEU A 897 -6.673 -18.927 -7.224 1.00 47.58 H +ATOM 159 HD23 LEU A 897 -7.099 -20.607 -7.454 1.00 47.58 H +ATOM 160 N LYS A 898 -4.206 -23.500 -8.784 1.00 44.15 N +ATOM 161 CA LYS A 898 -3.275 -23.916 -9.836 1.00 44.11 C +ATOM 162 C LYS A 898 -3.159 -22.787 -10.871 1.00 46.50 C +ATOM 163 O LYS A 898 -4.147 -22.500 -11.546 1.00 45.72 O +ATOM 164 CB LYS A 898 -3.788 -25.205 -10.521 1.00 48.28 C +ATOM 165 CG LYS A 898 -3.559 -26.517 -9.749 1.00 70.59 C +ATOM 166 CD LYS A 898 -4.421 -26.693 -8.490 1.00 82.83 C +ATOM 167 CE LYS A 898 -4.393 -28.144 -7.981 1.00 97.68 C +ATOM 168 NZ LYS A 898 -5.185 -28.320 -6.753 1.00107.26 N1+ +ATOM 169 H LYS A 898 -5.188 -23.612 -9.002 1.00 44.15 H +ATOM 170 HA LYS A 898 -2.289 -24.117 -9.411 1.00 44.11 H +ATOM 171 HB3 LYS A 898 -3.252 -25.321 -11.464 1.00 48.28 H +ATOM 172 HB2 LYS A 898 -4.839 -25.106 -10.797 1.00 48.28 H +ATOM 173 HG3 LYS A 898 -2.505 -26.604 -9.484 1.00 70.59 H +ATOM 174 HG2 LYS A 898 -3.761 -27.344 -10.431 1.00 70.59 H +ATOM 175 HD3 LYS A 898 -5.444 -26.381 -8.702 1.00 82.83 H +ATOM 176 HD2 LYS A 898 -4.049 -26.031 -7.707 1.00 82.83 H +ATOM 177 HE3 LYS A 898 -3.368 -28.453 -7.777 1.00 97.68 H +ATOM 178 HE2 LYS A 898 -4.788 -28.816 -8.743 1.00 97.68 H +ATOM 179 HZ1 LYS A 898 -4.817 -27.724 -6.025 1.00107.26 H +ATOM 180 HZ2 LYS A 898 -6.153 -28.082 -6.930 1.00107.26 H +ATOM 181 HZ3 LYS A 898 -5.133 -29.284 -6.455 1.00107.26 H +ATOM 182 N LYS A 899 -1.972 -22.166 -10.979 1.00 42.86 N +ATOM 183 CA LYS A 899 -1.712 -21.052 -11.897 1.00 42.35 C +ATOM 184 C LYS A 899 -1.708 -21.508 -13.365 1.00 45.75 C +ATOM 185 O LYS A 899 -1.008 -22.465 -13.695 1.00 46.24 O +ATOM 186 CB LYS A 899 -0.382 -20.375 -11.512 1.00 45.46 C +ATOM 187 CG LYS A 899 -0.117 -19.063 -12.271 1.00 54.73 C +ATOM 188 CD LYS A 899 1.114 -18.319 -11.740 1.00 64.90 C +ATOM 189 CE LYS A 899 1.426 -17.068 -12.571 1.00 74.92 C +ATOM 190 NZ LYS A 899 2.594 -16.337 -12.051 1.00 84.51 N1+ +ATOM 191 H LYS A 899 -1.198 -22.461 -10.402 1.00 42.86 H +ATOM 192 HA LYS A 899 -2.511 -20.319 -11.766 1.00 42.35 H +ATOM 193 HB3 LYS A 899 0.450 -21.065 -11.661 1.00 45.46 H +ATOM 194 HB2 LYS A 899 -0.393 -20.156 -10.446 1.00 45.46 H +ATOM 195 HG3 LYS A 899 -0.991 -18.414 -12.196 1.00 54.73 H +ATOM 196 HG2 LYS A 899 0.021 -19.269 -13.333 1.00 54.73 H +ATOM 197 HD3 LYS A 899 1.973 -18.993 -11.741 1.00 64.90 H +ATOM 198 HD2 LYS A 899 0.939 -18.039 -10.700 1.00 64.90 H +ATOM 199 HE3 LYS A 899 0.570 -16.395 -12.579 1.00 74.92 H +ATOM 200 HE2 LYS A 899 1.622 -17.344 -13.608 1.00 74.92 H +ATOM 201 HZ1 LYS A 899 2.755 -15.539 -12.651 1.00 84.51 H +ATOM 202 HZ2 LYS A 899 2.411 -16.027 -11.108 1.00 84.51 H +ATOM 203 HZ3 LYS A 899 3.406 -16.938 -12.065 1.00 84.51 H +ATOM 204 N ILE A 900 -2.473 -20.796 -14.207 1.00 41.32 N +ATOM 205 CA ILE A 900 -2.604 -21.076 -15.636 1.00 41.22 C +ATOM 206 C ILE A 900 -1.686 -20.142 -16.451 1.00 44.92 C +ATOM 207 O ILE A 900 -0.918 -20.640 -17.272 1.00 45.41 O +ATOM 208 CB ILE A 900 -4.078 -20.931 -16.133 1.00 44.36 C +ATOM 209 CG1 ILE A 900 -5.025 -21.868 -15.338 1.00 45.50 C +ATOM 210 CG2 ILE A 900 -4.224 -21.186 -17.654 1.00 46.17 C +ATOM 211 CD1 ILE A 900 -6.527 -21.664 -15.604 1.00 56.14 C +ATOM 212 H ILE A 900 -3.010 -20.012 -13.856 1.00 41.32 H +ATOM 213 HA ILE A 900 -2.293 -22.103 -15.839 1.00 41.22 H +ATOM 214 HB ILE A 900 -4.399 -19.906 -15.939 1.00 44.36 H +ATOM 215 HG13 ILE A 900 -4.869 -21.739 -14.267 1.00 45.50 H +ATOM 216 HG12 ILE A 900 -4.762 -22.906 -15.546 1.00 45.50 H +ATOM 217 HG21 ILE A 900 -5.257 -21.102 -17.988 1.00 46.17 H +ATOM 218 HG22 ILE A 900 -3.655 -20.476 -18.252 1.00 46.17 H +ATOM 219 HG23 ILE A 900 -3.880 -22.187 -17.914 1.00 46.17 H +ATOM 220 HD11 ILE A 900 -6.981 -22.574 -15.996 1.00 56.14 H +ATOM 221 HD12 ILE A 900 -7.057 -21.403 -14.689 1.00 56.14 H +ATOM 222 HD13 ILE A 900 -6.724 -20.869 -16.318 1.00 56.14 H +ATOM 223 N ARG A 901 -1.769 -18.822 -16.202 1.00 40.97 N +ATOM 224 CA ARG A 901 -0.997 -17.785 -16.899 1.00 41.13 C +ATOM 225 C ARG A 901 -1.153 -16.426 -16.197 1.00 44.46 C +ATOM 226 O ARG A 901 -2.028 -16.266 -15.349 1.00 43.07 O +ATOM 227 CB ARG A 901 -1.415 -17.689 -18.393 1.00 41.29 C +ATOM 228 CG ARG A 901 -2.893 -17.330 -18.655 1.00 52.38 C +ATOM 229 CD ARG A 901 -3.184 -17.151 -20.154 1.00 59.92 C +ATOM 230 NE ARG A 901 -4.626 -17.047 -20.439 1.00 68.07 N +ATOM 231 CZ ARG A 901 -5.470 -18.056 -20.731 1.00 83.41 C +ATOM 232 NH1 ARG A 901 -5.064 -19.333 -20.802 1.00 64.57 N +ATOM 233 NH2 ARG A 901 -6.760 -17.779 -20.958 1.00 77.22 N1+ +ATOM 234 H ARG A 901 -2.406 -18.484 -15.493 1.00 40.97 H +ATOM 235 HA ARG A 901 0.058 -18.059 -16.843 1.00 41.13 H +ATOM 236 HB3 ARG A 901 -1.194 -18.631 -18.895 1.00 41.29 H +ATOM 237 HB2 ARG A 901 -0.782 -16.954 -18.894 1.00 41.29 H +ATOM 238 HG3 ARG A 901 -3.069 -16.365 -18.179 1.00 52.38 H +ATOM 239 HG2 ARG A 901 -3.588 -18.026 -18.182 1.00 52.38 H +ATOM 240 HD3 ARG A 901 -2.658 -17.871 -20.782 1.00 59.92 H +ATOM 241 HD2 ARG A 901 -2.800 -16.172 -20.446 1.00 59.92 H +ATOM 242 HE ARG A 901 -5.007 -16.113 -20.381 1.00 68.07 H +ATOM 243 HH12 ARG A 901 -5.714 -20.071 -21.028 1.00 64.57 H +ATOM 244 HH11 ARG A 901 -4.093 -19.560 -20.642 1.00 64.57 H +ATOM 245 HH22 ARG A 901 -7.411 -18.517 -21.182 1.00 77.22 H +ATOM 246 HH21 ARG A 901 -7.103 -16.830 -20.897 1.00 77.22 H +ATOM 247 N ASP A 902 -0.327 -15.455 -16.617 1.00 41.92 N +ATOM 248 CA ASP A 902 -0.466 -14.033 -16.281 1.00 41.86 C +ATOM 249 C ASP A 902 -1.534 -13.379 -17.179 1.00 43.46 C +ATOM 250 O ASP A 902 -1.649 -13.756 -18.347 1.00 42.68 O +ATOM 251 CB ASP A 902 0.870 -13.255 -16.417 1.00 46.10 C +ATOM 252 CG ASP A 902 2.075 -13.816 -15.638 1.00 63.12 C +ATOM 253 OD1 ASP A 902 1.868 -14.510 -14.618 1.00 62.46 O +ATOM 254 OD2 ASP A 902 3.207 -13.412 -15.980 1.00 75.36 O1- +ATOM 255 H ASP A 902 0.372 -15.668 -17.314 1.00 41.92 H +ATOM 256 HA ASP A 902 -0.795 -13.952 -15.245 1.00 41.86 H +ATOM 257 HB3 ASP A 902 0.722 -12.227 -16.081 1.00 46.10 H +ATOM 258 HB2 ASP A 902 1.153 -13.205 -17.470 1.00 46.10 H +ATOM 259 N LEU A 903 -2.271 -12.398 -16.628 1.00 39.42 N +ATOM 260 CA LEU A 903 -3.273 -11.609 -17.359 1.00 38.97 C +ATOM 261 C LEU A 903 -2.810 -10.164 -17.625 1.00 45.51 C +ATOM 262 O LEU A 903 -3.374 -9.534 -18.520 1.00 47.25 O +ATOM 263 CB LEU A 903 -4.619 -11.607 -16.593 1.00 37.74 C +ATOM 264 CG LEU A 903 -5.296 -12.990 -16.448 1.00 40.14 C +ATOM 265 CD1 LEU A 903 -6.586 -12.886 -15.603 1.00 39.42 C +ATOM 266 CD2 LEU A 903 -5.545 -13.682 -17.807 1.00 39.39 C +ATOM 267 H LEU A 903 -2.124 -12.142 -15.660 1.00 39.42 H +ATOM 268 HA LEU A 903 -3.440 -12.040 -18.346 1.00 38.97 H +ATOM 269 HB3 LEU A 903 -5.320 -10.938 -17.097 1.00 37.74 H +ATOM 270 HB2 LEU A 903 -4.461 -11.178 -15.603 1.00 37.74 H +ATOM 271 HG LEU A 903 -4.609 -13.626 -15.891 1.00 40.14 H +ATOM 272 HD11 LEU A 903 -7.473 -13.231 -16.134 1.00 39.42 H +ATOM 273 HD12 LEU A 903 -6.505 -13.482 -14.694 1.00 39.42 H +ATOM 274 HD13 LEU A 903 -6.792 -11.860 -15.296 1.00 39.42 H +ATOM 275 HD21 LEU A 903 -6.525 -14.154 -17.871 1.00 39.39 H +ATOM 276 HD22 LEU A 903 -5.480 -12.984 -18.642 1.00 39.39 H +ATOM 277 HD23 LEU A 903 -4.806 -14.466 -17.979 1.00 39.39 H +ATOM 278 N GLY A 904 -1.802 -9.669 -16.884 1.00 41.87 N +ATOM 279 CA GLY A 904 -1.253 -8.324 -17.054 1.00 43.49 C +ATOM 280 C GLY A 904 -1.005 -7.670 -15.690 1.00 48.38 C +ATOM 281 O GLY A 904 -1.010 -8.335 -14.653 1.00 47.59 O +ATOM 282 H GLY A 904 -1.396 -10.235 -16.152 1.00 41.87 H +ATOM 283 HA3 GLY A 904 -1.915 -7.681 -17.638 1.00 43.49 H +ATOM 284 HA2 GLY A 904 -0.308 -8.393 -17.594 1.00 43.49 H +ATOM 285 N GLU A 905 -0.757 -6.351 -15.724 1.00 46.73 N +ATOM 286 CA GLU A 905 -0.417 -5.520 -14.569 1.00 47.46 C +ATOM 287 C GLU A 905 -1.527 -4.496 -14.305 1.00 51.67 C +ATOM 288 O GLU A 905 -1.856 -3.713 -15.197 1.00 51.35 O +ATOM 289 CB GLU A 905 0.926 -4.797 -14.834 1.00 51.27 C +ATOM 290 CG GLU A 905 2.146 -5.732 -15.018 1.00 66.56 C +ATOM 291 CD GLU A 905 2.576 -6.520 -13.769 1.00 94.70 C +ATOM 292 OE1 GLU A 905 2.395 -6.005 -12.643 1.00 96.75 O +ATOM 293 OE2 GLU A 905 3.103 -7.639 -13.964 1.00 86.75 O1- +ATOM 294 H GLU A 905 -0.773 -5.869 -16.611 1.00 46.73 H +ATOM 295 HA GLU A 905 -0.307 -6.133 -13.677 1.00 47.46 H +ATOM 296 HB3 GLU A 905 1.125 -4.080 -14.036 1.00 51.27 H +ATOM 297 HB2 GLU A 905 0.832 -4.191 -15.737 1.00 51.27 H +ATOM 298 HG3 GLU A 905 3.002 -5.131 -15.326 1.00 66.56 H +ATOM 299 HG2 GLU A 905 1.960 -6.422 -15.843 1.00 66.56 H +ATOM 300 N GLY A 906 -2.038 -4.492 -13.063 1.00 48.81 N +ATOM 301 CA GLY A 906 -2.898 -3.437 -12.529 1.00 50.44 C +ATOM 302 C GLY A 906 -2.033 -2.425 -11.758 1.00 59.13 C +ATOM 303 O GLY A 906 -0.802 -2.468 -11.826 1.00 59.62 O +ATOM 304 H GLY A 906 -1.693 -5.164 -12.391 1.00 48.81 H +ATOM 305 HA3 GLY A 906 -3.632 -3.885 -11.863 1.00 50.44 H +ATOM 306 HA2 GLY A 906 -3.453 -2.925 -13.317 1.00 50.44 H +ATOM 307 N HIS A 907 -2.685 -1.495 -11.037 1.00 58.87 N +ATOM 308 CA HIS A 907 -2.024 -0.392 -10.326 1.00 61.58 C +ATOM 309 C HIS A 907 -1.031 -0.830 -9.225 1.00 65.75 C +ATOM 310 O HIS A 907 0.140 -0.461 -9.313 1.00 67.01 O +ATOM 311 CB HIS A 907 -3.071 0.615 -9.806 1.00 64.07 C +ATOM 312 CG HIS A 907 -2.464 1.855 -9.191 1.00 71.10 C +ATOM 313 ND1 HIS A 907 -2.421 2.072 -7.824 1.00 74.01 N +ATOM 314 CD2 HIS A 907 -1.844 2.946 -9.759 1.00 75.68 C +ATOM 315 CE1 HIS A 907 -1.781 3.227 -7.629 1.00 76.67 C +ATOM 316 NE2 HIS A 907 -1.401 3.813 -8.758 1.00 78.22 N +ATOM 317 H HIS A 907 -3.695 -1.465 -11.060 1.00 58.87 H +ATOM 318 HA HIS A 907 -1.436 0.136 -11.080 1.00 61.58 H +ATOM 319 HB3 HIS A 907 -3.722 0.137 -9.074 1.00 64.07 H +ATOM 320 HB2 HIS A 907 -3.717 0.935 -10.625 1.00 64.07 H +ATOM 321 HD1 HIS A 907 -2.801 1.473 -7.103 1.00 74.01 H +ATOM 322 HD2 HIS A 907 -1.664 3.165 -10.801 1.00 75.68 H +ATOM 323 HE1 HIS A 907 -1.598 3.647 -6.651 1.00 76.67 H +ATOM 324 N PHE A 908 -1.500 -1.593 -8.220 1.00 61.05 N +ATOM 325 CA PHE A 908 -0.670 -2.041 -7.090 1.00 61.65 C +ATOM 326 C PHE A 908 0.158 -3.312 -7.352 1.00 63.63 C +ATOM 327 O PHE A 908 1.051 -3.603 -6.555 1.00 65.29 O +ATOM 328 CB PHE A 908 -1.529 -2.186 -5.816 1.00 63.30 C +ATOM 329 CG PHE A 908 -2.026 -0.870 -5.245 1.00 67.27 C +ATOM 330 CD1 PHE A 908 -1.113 0.118 -4.816 1.00 73.63 C +ATOM 331 CD2 PHE A 908 -3.407 -0.616 -5.143 1.00 68.80 C +ATOM 332 CE1 PHE A 908 -1.582 1.333 -4.333 1.00 76.93 C +ATOM 333 CE2 PHE A 908 -3.854 0.595 -4.639 1.00 73.69 C +ATOM 334 CZ PHE A 908 -2.947 1.573 -4.254 1.00 75.01 C +ATOM 335 H PHE A 908 -2.475 -1.851 -8.194 1.00 61.05 H +ATOM 336 HA PHE A 908 0.075 -1.268 -6.889 1.00 61.65 H +ATOM 337 HB3 PHE A 908 -0.967 -2.687 -5.026 1.00 63.30 H +ATOM 338 HB2 PHE A 908 -2.382 -2.833 -6.027 1.00 63.30 H +ATOM 339 HD1 PHE A 908 -0.050 -0.062 -4.872 1.00 73.63 H +ATOM 340 HD2 PHE A 908 -4.123 -1.361 -5.449 1.00 68.80 H +ATOM 341 HE1 PHE A 908 -0.886 2.096 -4.018 1.00 76.93 H +ATOM 342 HE2 PHE A 908 -4.914 0.778 -4.550 1.00 73.69 H +ATOM 343 HZ PHE A 908 -3.306 2.520 -3.880 1.00 75.01 H +ATOM 344 N GLY A 909 -0.118 -4.030 -8.451 1.00 56.05 N +ATOM 345 CA GLY A 909 0.641 -5.220 -8.813 1.00 53.59 C +ATOM 346 C GLY A 909 -0.135 -6.069 -9.822 1.00 52.99 C +ATOM 347 O GLY A 909 -1.181 -5.674 -10.342 1.00 51.95 O +ATOM 348 H GLY A 909 -0.847 -3.737 -9.086 1.00 56.05 H +ATOM 349 HA3 GLY A 909 0.870 -5.821 -7.931 1.00 53.59 H +ATOM 350 HA2 GLY A 909 1.590 -4.917 -9.258 1.00 53.59 H +ATOM 351 N LYS A 910 0.446 -7.242 -10.114 1.00 47.39 N +ATOM 352 CA LYS A 910 0.039 -8.174 -11.161 1.00 44.86 C +ATOM 353 C LYS A 910 -1.302 -8.879 -10.907 1.00 43.37 C +ATOM 354 O LYS A 910 -1.655 -9.140 -9.759 1.00 42.02 O +ATOM 355 CB LYS A 910 1.174 -9.198 -11.371 1.00 48.19 C +ATOM 356 CG LYS A 910 1.463 -10.135 -10.177 1.00 70.18 C +ATOM 357 CD LYS A 910 2.696 -11.044 -10.355 1.00 80.07 C +ATOM 358 CE LYS A 910 2.500 -12.254 -11.290 1.00 90.27 C +ATOM 359 NZ LYS A 910 2.509 -11.895 -12.720 1.00 99.37 N1+ +ATOM 360 H LYS A 910 1.299 -7.487 -9.634 1.00 47.39 H +ATOM 361 HA LYS A 910 -0.058 -7.598 -12.079 1.00 44.86 H +ATOM 362 HB3 LYS A 910 2.088 -8.663 -11.624 1.00 48.19 H +ATOM 363 HB2 LYS A 910 0.918 -9.787 -12.250 1.00 48.19 H +ATOM 364 HG3 LYS A 910 0.595 -10.759 -9.970 1.00 70.18 H +ATOM 365 HG2 LYS A 910 1.611 -9.535 -9.280 1.00 70.18 H +ATOM 366 HD3 LYS A 910 2.986 -11.415 -9.371 1.00 80.07 H +ATOM 367 HD2 LYS A 910 3.543 -10.445 -10.692 1.00 80.07 H +ATOM 368 HE3 LYS A 910 1.575 -12.777 -11.046 1.00 90.27 H +ATOM 369 HE2 LYS A 910 3.311 -12.965 -11.133 1.00 90.27 H +ATOM 370 HZ1 LYS A 910 1.759 -11.248 -12.914 1.00 99.37 H +ATOM 371 HZ2 LYS A 910 3.388 -11.459 -12.961 1.00 99.37 H +ATOM 372 HZ3 LYS A 910 2.383 -12.725 -13.287 1.00 99.37 H +ATOM 373 N VAL A 911 -1.971 -9.225 -12.016 1.00 37.15 N +ATOM 374 CA VAL A 911 -3.138 -10.101 -12.065 1.00 34.94 C +ATOM 375 C VAL A 911 -2.732 -11.374 -12.827 1.00 36.97 C +ATOM 376 O VAL A 911 -2.030 -11.287 -13.838 1.00 35.74 O +ATOM 377 CB VAL A 911 -4.323 -9.449 -12.832 1.00 38.64 C +ATOM 378 CG1 VAL A 911 -5.604 -10.312 -12.836 1.00 37.50 C +ATOM 379 CG2 VAL A 911 -4.665 -8.046 -12.301 1.00 39.45 C +ATOM 380 H VAL A 911 -1.594 -8.964 -12.919 1.00 37.15 H +ATOM 381 HA VAL A 911 -3.461 -10.380 -11.067 1.00 34.94 H +ATOM 382 HB VAL A 911 -4.013 -9.331 -13.869 1.00 38.64 H +ATOM 383 HG11 VAL A 911 -6.413 -9.808 -13.365 1.00 37.50 H +ATOM 384 HG12 VAL A 911 -5.459 -11.273 -13.327 1.00 37.50 H +ATOM 385 HG13 VAL A 911 -5.949 -10.509 -11.820 1.00 37.50 H +ATOM 386 HG21 VAL A 911 -5.489 -7.603 -12.859 1.00 39.45 H +ATOM 387 HG22 VAL A 911 -4.967 -8.091 -11.259 1.00 39.45 H +ATOM 388 HG23 VAL A 911 -3.822 -7.359 -12.381 1.00 39.45 H +ATOM 389 N SER A 912 -3.188 -12.530 -12.325 1.00 32.82 N +ATOM 390 CA SER A 912 -2.920 -13.839 -12.909 1.00 32.44 C +ATOM 391 C SER A 912 -4.187 -14.693 -12.861 1.00 36.01 C +ATOM 392 O SER A 912 -4.950 -14.617 -11.899 1.00 34.87 O +ATOM 393 CB SER A 912 -1.780 -14.527 -12.136 1.00 36.04 C +ATOM 394 OG SER A 912 -0.549 -13.884 -12.379 1.00 45.71 O +ATOM 395 H SER A 912 -3.765 -12.527 -11.494 1.00 32.82 H +ATOM 396 HA SER A 912 -2.642 -13.737 -13.958 1.00 32.44 H +ATOM 397 HB3 SER A 912 -1.683 -15.572 -12.436 1.00 36.04 H +ATOM 398 HB2 SER A 912 -1.975 -14.516 -11.066 1.00 36.04 H +ATOM 399 HG SER A 912 -0.594 -13.012 -11.977 1.00 45.71 H +ATOM 400 N LEU A 913 -4.360 -15.518 -13.900 1.00 32.94 N +ATOM 401 CA LEU A 913 -5.421 -16.505 -14.016 1.00 32.73 C +ATOM 402 C LEU A 913 -5.002 -17.794 -13.295 1.00 36.98 C +ATOM 403 O LEU A 913 -3.924 -18.324 -13.568 1.00 35.71 O +ATOM 404 CB LEU A 913 -5.708 -16.725 -15.517 1.00 33.31 C +ATOM 405 CG LEU A 913 -6.770 -17.793 -15.857 1.00 38.67 C +ATOM 406 CD1 LEU A 913 -8.125 -17.524 -15.168 1.00 39.26 C +ATOM 407 CD2 LEU A 913 -6.897 -17.945 -17.387 1.00 40.96 C +ATOM 408 H LEU A 913 -3.653 -15.554 -14.623 1.00 32.94 H +ATOM 409 HA LEU A 913 -6.319 -16.103 -13.545 1.00 32.73 H +ATOM 410 HB3 LEU A 913 -4.776 -16.989 -16.019 1.00 33.31 H +ATOM 411 HB2 LEU A 913 -6.024 -15.778 -15.951 1.00 33.31 H +ATOM 412 HG LEU A 913 -6.411 -18.748 -15.479 1.00 38.67 H +ATOM 413 HD11 LEU A 913 -8.969 -17.675 -15.835 1.00 39.26 H +ATOM 414 HD12 LEU A 913 -8.270 -18.198 -14.324 1.00 39.26 H +ATOM 415 HD13 LEU A 913 -8.203 -16.505 -14.788 1.00 39.26 H +ATOM 416 HD21 LEU A 913 -6.656 -18.960 -17.702 1.00 40.96 H +ATOM 417 HD22 LEU A 913 -7.896 -17.721 -17.755 1.00 40.96 H +ATOM 418 HD23 LEU A 913 -6.216 -17.279 -17.917 1.00 40.96 H +ATOM 419 N TYR A 914 -5.887 -18.270 -12.410 1.00 34.34 N +ATOM 420 CA TYR A 914 -5.761 -19.522 -11.672 1.00 35.26 C +ATOM 421 C TYR A 914 -7.035 -20.352 -11.864 1.00 40.97 C +ATOM 422 O TYR A 914 -8.122 -19.790 -11.984 1.00 41.41 O +ATOM 423 CB TYR A 914 -5.585 -19.230 -10.167 1.00 36.25 C +ATOM 424 CG TYR A 914 -4.258 -18.632 -9.738 1.00 37.55 C +ATOM 425 CD1 TYR A 914 -3.251 -19.461 -9.207 1.00 41.10 C +ATOM 426 CD2 TYR A 914 -4.046 -17.242 -9.800 1.00 37.73 C +ATOM 427 CE1 TYR A 914 -2.054 -18.909 -8.717 1.00 42.72 C +ATOM 428 CE2 TYR A 914 -2.845 -16.686 -9.315 1.00 39.24 C +ATOM 429 CZ TYR A 914 -1.847 -17.519 -8.776 1.00 49.59 C +ATOM 430 OH TYR A 914 -0.685 -16.979 -8.308 1.00 54.45 O +ATOM 431 H TYR A 914 -6.749 -17.762 -12.251 1.00 34.34 H +ATOM 432 HA TYR A 914 -4.909 -20.094 -12.040 1.00 35.26 H +ATOM 433 HB3 TYR A 914 -5.705 -20.158 -9.605 1.00 36.25 H +ATOM 434 HB2 TYR A 914 -6.386 -18.578 -9.817 1.00 36.25 H +ATOM 435 HD1 TYR A 914 -3.405 -20.526 -9.149 1.00 41.10 H +ATOM 436 HD2 TYR A 914 -4.816 -16.599 -10.198 1.00 37.73 H +ATOM 437 HE1 TYR A 914 -1.299 -19.558 -8.297 1.00 42.72 H +ATOM 438 HE2 TYR A 914 -2.701 -15.617 -9.335 1.00 39.24 H +ATOM 439 HH TYR A 914 -0.088 -17.635 -7.941 1.00 54.45 H +ATOM 440 N CYS A 915 -6.871 -21.680 -11.807 1.00 39.05 N +ATOM 441 CA CYS A 915 -7.950 -22.649 -11.663 1.00 40.20 C +ATOM 442 C CYS A 915 -7.988 -23.052 -10.181 1.00 43.77 C +ATOM 443 O CYS A 915 -7.093 -23.769 -9.728 1.00 43.29 O +ATOM 444 CB CYS A 915 -7.745 -23.856 -12.604 1.00 41.99 C +ATOM 445 SG CYS A 915 -9.062 -25.098 -12.432 1.00 48.59 S +ATOM 446 H CYS A 915 -5.935 -22.054 -11.712 1.00 39.05 H +ATOM 447 HA CYS A 915 -8.905 -22.191 -11.927 1.00 40.20 H +ATOM 448 HB3 CYS A 915 -6.786 -24.339 -12.412 1.00 41.99 H +ATOM 449 HB2 CYS A 915 -7.727 -23.525 -13.642 1.00 41.99 H +ATOM 450 HG CYS A 915 -10.049 -24.342 -12.923 1.00 48.59 H +ATOM 451 N TYR A 916 -9.007 -22.565 -9.452 1.00 39.62 N +ATOM 452 CA TYR A 916 -9.266 -22.950 -8.066 1.00 39.96 C +ATOM 453 C TYR A 916 -9.955 -24.317 -8.054 1.00 45.20 C +ATOM 454 O TYR A 916 -11.103 -24.411 -8.485 1.00 45.42 O +ATOM 455 CB TYR A 916 -10.123 -21.883 -7.362 1.00 40.18 C +ATOM 456 CG TYR A 916 -10.338 -22.159 -5.882 1.00 41.11 C +ATOM 457 CD1 TYR A 916 -9.235 -22.141 -5.005 1.00 41.72 C +ATOM 458 CD2 TYR A 916 -11.625 -22.431 -5.372 1.00 43.06 C +ATOM 459 CE1 TYR A 916 -9.421 -22.339 -3.626 1.00 42.69 C +ATOM 460 CE2 TYR A 916 -11.807 -22.654 -3.991 1.00 44.62 C +ATOM 461 CZ TYR A 916 -10.704 -22.596 -3.116 1.00 47.56 C +ATOM 462 OH TYR A 916 -10.866 -22.784 -1.774 1.00 49.11 O +ATOM 463 H TYR A 916 -9.717 -21.999 -9.899 1.00 39.62 H +ATOM 464 HA TYR A 916 -8.313 -23.020 -7.541 1.00 39.96 H +ATOM 465 HB3 TYR A 916 -11.089 -21.777 -7.861 1.00 40.18 H +ATOM 466 HB2 TYR A 916 -9.641 -20.909 -7.450 1.00 40.18 H +ATOM 467 HD1 TYR A 916 -8.244 -21.965 -5.390 1.00 41.72 H +ATOM 468 HD2 TYR A 916 -12.478 -22.459 -6.035 1.00 43.06 H +ATOM 469 HE1 TYR A 916 -8.578 -22.297 -2.958 1.00 42.69 H +ATOM 470 HE2 TYR A 916 -12.797 -22.853 -3.609 1.00 44.62 H +ATOM 471 HH TYR A 916 -11.780 -22.931 -1.519 1.00 49.11 H +ATOM 472 N ASP A 917 -9.224 -25.343 -7.600 1.00 46.60 N +ATOM 473 CA ASP A 917 -9.548 -26.742 -7.857 1.00 48.33 C +ATOM 474 C ASP A 917 -9.310 -27.589 -6.586 1.00 54.57 C +ATOM 475 O ASP A 917 -8.280 -28.261 -6.507 1.00 54.85 O +ATOM 476 CB ASP A 917 -8.720 -27.202 -9.088 1.00 50.11 C +ATOM 477 CG ASP A 917 -8.948 -28.619 -9.626 1.00 62.07 C +ATOM 478 OD1 ASP A 917 -10.074 -29.144 -9.481 1.00 63.23 O +ATOM 479 OD2 ASP A 917 -8.018 -29.099 -10.308 1.00 69.60 O1- +ATOM 480 H ASP A 917 -8.291 -25.168 -7.248 1.00 46.60 H +ATOM 481 HA ASP A 917 -10.604 -26.840 -8.110 1.00 48.33 H +ATOM 482 HB3 ASP A 917 -7.660 -27.061 -8.876 1.00 50.11 H +ATOM 483 HB2 ASP A 917 -8.925 -26.518 -9.911 1.00 50.11 H +ATOM 484 N PRO A 918 -10.233 -27.531 -5.592 1.00 52.47 N +ATOM 485 CA PRO A 918 -10.097 -28.298 -4.337 1.00 54.47 C +ATOM 486 C PRO A 918 -10.108 -29.832 -4.468 1.00 61.35 C +ATOM 487 O PRO A 918 -9.390 -30.493 -3.718 1.00 62.40 O +ATOM 488 CB PRO A 918 -11.249 -27.795 -3.449 1.00 56.45 C +ATOM 489 CG PRO A 918 -11.619 -26.442 -4.028 1.00 58.90 C +ATOM 490 CD PRO A 918 -11.398 -26.646 -5.519 1.00 53.43 C +ATOM 491 HA PRO A 918 -9.154 -28.002 -3.890 1.00 54.47 H +ATOM 492 HB3 PRO A 918 -10.970 -27.730 -2.397 1.00 56.45 H +ATOM 493 HB2 PRO A 918 -12.112 -28.460 -3.518 1.00 56.45 H +ATOM 494 HG3 PRO A 918 -10.924 -25.686 -3.658 1.00 58.90 H +ATOM 495 HG2 PRO A 918 -12.631 -26.122 -3.778 1.00 58.90 H +ATOM 496 HD2 PRO A 918 -12.253 -27.150 -5.969 1.00 53.43 H +ATOM 497 HD3 PRO A 918 -11.278 -25.684 -6.008 1.00 53.43 H +ATOM 498 N THR A 919 -10.909 -30.361 -5.407 1.00 59.02 N +ATOM 499 CA THR A 919 -11.072 -31.799 -5.649 1.00 61.06 C +ATOM 500 C THR A 919 -9.985 -32.394 -6.578 1.00 66.39 C +ATOM 501 O THR A 919 -9.864 -33.618 -6.624 1.00 67.71 O +ATOM 502 CB THR A 919 -12.460 -32.093 -6.275 1.00 69.24 C +ATOM 503 OG1 THR A 919 -12.585 -31.469 -7.533 1.00 68.64 O +ATOM 504 CG2 THR A 919 -13.638 -31.637 -5.400 1.00 68.24 C +ATOM 505 H THR A 919 -11.466 -29.756 -5.994 1.00 59.02 H +ATOM 506 HA THR A 919 -11.011 -32.326 -4.695 1.00 61.06 H +ATOM 507 HB THR A 919 -12.561 -33.168 -6.437 1.00 69.24 H +ATOM 508 HG1 THR A 919 -13.251 -31.932 -8.052 1.00 68.64 H +ATOM 509 HG21 THR A 919 -14.591 -31.908 -5.855 1.00 68.24 H +ATOM 510 HG22 THR A 919 -13.598 -32.106 -4.417 1.00 68.24 H +ATOM 511 HG23 THR A 919 -13.640 -30.556 -5.253 1.00 68.24 H +ATOM 512 N ASN A 920 -9.199 -31.539 -7.261 1.00 62.42 N +ATOM 513 CA ASN A 920 -8.037 -31.885 -8.094 1.00 62.48 C +ATOM 514 C ASN A 920 -8.379 -32.616 -9.418 1.00 68.30 C +ATOM 515 O ASN A 920 -7.483 -33.225 -10.005 1.00 68.75 O +ATOM 516 CB ASN A 920 -6.961 -32.649 -7.260 1.00 64.50 C +ATOM 517 CG ASN A 920 -5.483 -32.372 -7.591 1.00 90.28 C +ATOM 518 OD1 ASN A 920 -4.611 -32.755 -6.815 1.00 80.74 O +ATOM 519 ND2 ASN A 920 -5.167 -31.729 -8.718 1.00 86.67 N +ATOM 520 H ASN A 920 -9.390 -30.550 -7.183 1.00 62.42 H +ATOM 521 HA ASN A 920 -7.608 -30.945 -8.433 1.00 62.48 H +ATOM 522 HB3 ASN A 920 -7.149 -33.724 -7.262 1.00 64.50 H +ATOM 523 HB2 ASN A 920 -7.058 -32.342 -6.217 1.00 64.50 H +ATOM 524 HD22 ASN A 920 -4.198 -31.571 -8.954 1.00 86.67 H +ATOM 525 HD21 ASN A 920 -5.888 -31.454 -9.372 1.00 86.67 H +ATOM 526 N ASP A 921 -9.638 -32.539 -9.885 1.00 65.11 N +ATOM 527 CA ASP A 921 -10.110 -33.196 -11.116 1.00 65.45 C +ATOM 528 C ASP A 921 -9.985 -32.313 -12.380 1.00 68.10 C +ATOM 529 O ASP A 921 -10.142 -32.837 -13.482 1.00 68.54 O +ATOM 530 CB ASP A 921 -11.542 -33.785 -10.972 1.00 68.72 C +ATOM 531 CG ASP A 921 -12.662 -32.858 -10.464 1.00 75.04 C +ATOM 532 OD1 ASP A 921 -12.517 -31.619 -10.549 1.00 72.94 O +ATOM 533 OD2 ASP A 921 -13.716 -33.411 -10.080 1.00 81.22 O1- +ATOM 534 H ASP A 921 -10.326 -31.995 -9.382 1.00 65.11 H +ATOM 535 HA ASP A 921 -9.464 -34.056 -11.306 1.00 65.45 H +ATOM 536 HB3 ASP A 921 -11.484 -34.629 -10.282 1.00 68.72 H +ATOM 537 HB2 ASP A 921 -11.865 -34.214 -11.922 1.00 68.72 H +ATOM 538 N GLY A 922 -9.711 -31.008 -12.210 1.00 62.38 N +ATOM 539 CA GLY A 922 -9.551 -30.041 -13.297 1.00 60.09 C +ATOM 540 C GLY A 922 -10.863 -29.330 -13.668 1.00 63.42 C +ATOM 541 O GLY A 922 -10.834 -28.480 -14.557 1.00 62.74 O +ATOM 542 H GLY A 922 -9.599 -30.648 -11.270 1.00 62.38 H +ATOM 543 HA3 GLY A 922 -9.136 -30.518 -14.186 1.00 60.09 H +ATOM 544 HA2 GLY A 922 -8.828 -29.287 -12.986 1.00 60.09 H +ATOM 545 N THR A 923 -11.995 -29.645 -13.011 1.00 59.47 N +ATOM 546 CA THR A 923 -13.310 -29.037 -13.264 1.00 58.79 C +ATOM 547 C THR A 923 -13.573 -27.766 -12.417 1.00 58.95 C +ATOM 548 O THR A 923 -14.667 -27.206 -12.506 1.00 58.00 O +ATOM 549 CB THR A 923 -14.472 -30.055 -13.053 1.00 71.45 C +ATOM 550 OG1 THR A 923 -14.846 -30.240 -11.699 1.00 74.26 O +ATOM 551 CG2 THR A 923 -14.234 -31.420 -13.720 1.00 71.82 C +ATOM 552 H THR A 923 -11.966 -30.341 -12.275 1.00 59.47 H +ATOM 553 HA THR A 923 -13.355 -28.722 -14.308 1.00 58.79 H +ATOM 554 HB THR A 923 -15.355 -29.634 -13.535 1.00 71.45 H +ATOM 555 HG1 THR A 923 -14.145 -30.727 -11.249 1.00 74.26 H +ATOM 556 HG21 THR A 923 -15.102 -32.069 -13.603 1.00 71.82 H +ATOM 557 HG22 THR A 923 -14.051 -31.305 -14.788 1.00 71.82 H +ATOM 558 HG23 THR A 923 -13.377 -31.943 -13.294 1.00 71.82 H +ATOM 559 N GLY A 924 -12.571 -27.323 -11.637 1.00 53.95 N +ATOM 560 CA GLY A 924 -12.623 -26.151 -10.763 1.00 52.08 C +ATOM 561 C GLY A 924 -12.788 -24.830 -11.535 1.00 53.45 C +ATOM 562 O GLY A 924 -12.426 -24.728 -12.708 1.00 52.18 O +ATOM 563 H GLY A 924 -11.706 -27.844 -11.632 1.00 53.95 H +ATOM 564 HA3 GLY A 924 -11.683 -26.125 -10.215 1.00 52.08 H +ATOM 565 HA2 GLY A 924 -13.425 -26.270 -10.033 1.00 52.08 H +ATOM 566 N GLU A 925 -13.324 -23.810 -10.844 1.00 49.00 N +ATOM 567 CA GLU A 925 -13.602 -22.474 -11.376 1.00 47.60 C +ATOM 568 C GLU A 925 -12.333 -21.684 -11.730 1.00 48.02 C +ATOM 569 O GLU A 925 -11.391 -21.647 -10.938 1.00 45.98 O +ATOM 570 CB GLU A 925 -14.441 -21.680 -10.347 1.00 49.51 C +ATOM 571 CG GLU A 925 -15.856 -22.247 -10.096 1.00 66.63 C +ATOM 572 CD GLU A 925 -16.796 -22.122 -11.304 1.00 94.52 C +ATOM 573 OE1 GLU A 925 -16.972 -20.979 -11.784 1.00 89.72 O +ATOM 574 OE2 GLU A 925 -17.331 -23.170 -11.725 1.00 93.17 O1- +ATOM 575 H GLU A 925 -13.590 -23.957 -9.880 1.00 49.00 H +ATOM 576 HA GLU A 925 -14.185 -22.600 -12.290 1.00 47.60 H +ATOM 577 HB3 GLU A 925 -14.507 -20.633 -10.646 1.00 49.51 H +ATOM 578 HB2 GLU A 925 -13.910 -21.669 -9.394 1.00 49.51 H +ATOM 579 HG3 GLU A 925 -16.312 -21.709 -9.264 1.00 66.63 H +ATOM 580 HG2 GLU A 925 -15.791 -23.287 -9.773 1.00 66.63 H +ATOM 581 N MET A 926 -12.376 -21.016 -12.893 1.00 43.85 N +ATOM 582 CA MET A 926 -11.372 -20.052 -13.336 1.00 42.46 C +ATOM 583 C MET A 926 -11.611 -18.704 -12.636 1.00 43.50 C +ATOM 584 O MET A 926 -12.731 -18.192 -12.664 1.00 43.72 O +ATOM 585 CB MET A 926 -11.429 -19.907 -14.871 1.00 44.66 C +ATOM 586 CG MET A 926 -11.085 -21.206 -15.622 1.00 50.18 C +ATOM 587 SD MET A 926 -11.210 -21.107 -17.430 1.00 55.18 S +ATOM 588 CE MET A 926 -9.740 -20.126 -17.815 1.00 50.66 C +ATOM 589 H MET A 926 -13.209 -21.073 -13.464 1.00 43.85 H +ATOM 590 HA MET A 926 -10.384 -20.428 -13.070 1.00 42.46 H +ATOM 591 HB3 MET A 926 -10.737 -19.124 -15.180 1.00 44.66 H +ATOM 592 HB2 MET A 926 -12.419 -19.565 -15.178 1.00 44.66 H +ATOM 593 HG3 MET A 926 -11.755 -22.005 -15.304 1.00 50.18 H +ATOM 594 HG2 MET A 926 -10.078 -21.532 -15.362 1.00 50.18 H +ATOM 595 HE1 MET A 926 -9.634 -20.012 -18.894 1.00 50.66 H +ATOM 596 HE2 MET A 926 -9.824 -19.135 -17.376 1.00 50.66 H +ATOM 597 HE3 MET A 926 -8.844 -20.609 -17.427 1.00 50.66 H +ATOM 598 N VAL A 927 -10.551 -18.168 -12.017 1.00 36.95 N +ATOM 599 CA VAL A 927 -10.570 -16.927 -11.247 1.00 34.96 C +ATOM 600 C VAL A 927 -9.331 -16.077 -11.575 1.00 36.30 C +ATOM 601 O VAL A 927 -8.232 -16.612 -11.722 1.00 35.86 O +ATOM 602 CB VAL A 927 -10.610 -17.194 -9.711 1.00 39.31 C +ATOM 603 CG1 VAL A 927 -11.992 -17.683 -9.251 1.00 40.52 C +ATOM 604 CG2 VAL A 927 -9.507 -18.134 -9.180 1.00 39.38 C +ATOM 605 H VAL A 927 -9.662 -18.654 -12.039 1.00 36.95 H +ATOM 606 HA VAL A 927 -11.448 -16.339 -11.522 1.00 34.96 H +ATOM 607 HB VAL A 927 -10.456 -16.236 -9.212 1.00 39.31 H +ATOM 608 HG11 VAL A 927 -12.038 -17.771 -8.165 1.00 40.52 H +ATOM 609 HG12 VAL A 927 -12.769 -16.982 -9.554 1.00 40.52 H +ATOM 610 HG13 VAL A 927 -12.235 -18.658 -9.674 1.00 40.52 H +ATOM 611 HG21 VAL A 927 -9.586 -18.255 -8.099 1.00 39.38 H +ATOM 612 HG22 VAL A 927 -9.578 -19.128 -9.623 1.00 39.38 H +ATOM 613 HG23 VAL A 927 -8.510 -17.750 -9.382 1.00 39.38 H +ATOM 614 N ALA A 928 -9.546 -14.756 -11.667 1.00 33.12 N +ATOM 615 CA ALA A 928 -8.506 -13.752 -11.857 1.00 33.29 C +ATOM 616 C ALA A 928 -8.086 -13.216 -10.483 1.00 37.02 C +ATOM 617 O ALA A 928 -8.817 -12.428 -9.884 1.00 37.68 O +ATOM 618 CB ALA A 928 -9.054 -12.636 -12.757 1.00 33.26 C +ATOM 619 H ALA A 928 -10.476 -14.395 -11.503 1.00 33.12 H +ATOM 620 HA ALA A 928 -7.640 -14.190 -12.357 1.00 33.29 H +ATOM 621 HB1 ALA A 928 -8.316 -11.845 -12.901 1.00 33.26 H +ATOM 622 HB2 ALA A 928 -9.308 -13.028 -13.742 1.00 33.26 H +ATOM 623 HB3 ALA A 928 -9.953 -12.181 -12.339 1.00 33.26 H +ATOM 624 N VAL A 929 -6.929 -13.685 -9.998 1.00 32.01 N +ATOM 625 CA VAL A 929 -6.385 -13.331 -8.692 1.00 31.43 C +ATOM 626 C VAL A 929 -5.339 -12.221 -8.875 1.00 34.06 C +ATOM 627 O VAL A 929 -4.322 -12.445 -9.535 1.00 33.04 O +ATOM 628 CB VAL A 929 -5.698 -14.547 -8.012 1.00 35.67 C +ATOM 629 CG1 VAL A 929 -5.130 -14.225 -6.617 1.00 35.66 C +ATOM 630 CG2 VAL A 929 -6.643 -15.756 -7.910 1.00 35.86 C +ATOM 631 H VAL A 929 -6.365 -14.309 -10.561 1.00 32.01 H +ATOM 632 HA VAL A 929 -7.179 -12.977 -8.034 1.00 31.43 H +ATOM 633 HB VAL A 929 -4.857 -14.854 -8.629 1.00 35.67 H +ATOM 634 HG11 VAL A 929 -4.714 -15.115 -6.143 1.00 35.66 H +ATOM 635 HG12 VAL A 929 -4.328 -13.487 -6.657 1.00 35.66 H +ATOM 636 HG13 VAL A 929 -5.914 -13.838 -5.965 1.00 35.66 H +ATOM 637 HG21 VAL A 929 -6.160 -16.590 -7.401 1.00 35.86 H +ATOM 638 HG22 VAL A 929 -7.545 -15.504 -7.357 1.00 35.86 H +ATOM 639 HG23 VAL A 929 -6.942 -16.112 -8.895 1.00 35.86 H +ATOM 640 N LYS A 930 -5.610 -11.055 -8.273 1.00 30.97 N +ATOM 641 CA LYS A 930 -4.688 -9.925 -8.224 1.00 30.96 C +ATOM 642 C LYS A 930 -3.874 -9.976 -6.925 1.00 37.68 C +ATOM 643 O LYS A 930 -4.421 -10.310 -5.875 1.00 36.55 O +ATOM 644 CB LYS A 930 -5.482 -8.618 -8.397 1.00 33.16 C +ATOM 645 CG LYS A 930 -4.599 -7.367 -8.542 1.00 48.15 C +ATOM 646 CD LYS A 930 -5.416 -6.121 -8.900 1.00 51.77 C +ATOM 647 CE LYS A 930 -4.523 -4.890 -9.108 1.00 60.76 C +ATOM 648 NZ LYS A 930 -5.318 -3.714 -9.493 1.00 63.79 N1+ +ATOM 649 H LYS A 930 -6.465 -10.954 -7.740 1.00 30.97 H +ATOM 650 HA LYS A 930 -3.992 -9.993 -9.053 1.00 30.96 H +ATOM 651 HB3 LYS A 930 -6.191 -8.486 -7.580 1.00 33.16 H +ATOM 652 HB2 LYS A 930 -6.087 -8.710 -9.299 1.00 33.16 H +ATOM 653 HG3 LYS A 930 -3.847 -7.538 -9.312 1.00 48.15 H +ATOM 654 HG2 LYS A 930 -4.040 -7.183 -7.626 1.00 48.15 H +ATOM 655 HD3 LYS A 930 -6.143 -5.928 -8.109 1.00 51.77 H +ATOM 656 HD2 LYS A 930 -5.995 -6.317 -9.804 1.00 51.77 H +ATOM 657 HE3 LYS A 930 -3.789 -5.088 -9.888 1.00 60.76 H +ATOM 658 HE2 LYS A 930 -3.969 -4.658 -8.199 1.00 60.76 H +ATOM 659 HZ1 LYS A 930 -5.988 -3.511 -8.759 1.00 63.79 H +ATOM 660 HZ2 LYS A 930 -4.721 -2.911 -9.618 1.00 63.79 H +ATOM 661 HZ3 LYS A 930 -5.818 -3.896 -10.350 1.00 63.79 H +ATOM 662 N ALA A 931 -2.580 -9.642 -7.031 1.00 37.96 N +ATOM 663 CA ALA A 931 -1.623 -9.687 -5.933 1.00 40.37 C +ATOM 664 C ALA A 931 -0.830 -8.379 -5.859 1.00 49.88 C +ATOM 665 O ALA A 931 -0.449 -7.826 -6.890 1.00 48.28 O +ATOM 666 CB ALA A 931 -0.678 -10.880 -6.150 1.00 41.64 C +ATOM 667 H ALA A 931 -2.209 -9.351 -7.928 1.00 37.96 H +ATOM 668 HA ALA A 931 -2.145 -9.825 -4.984 1.00 40.37 H +ATOM 669 HB1 ALA A 931 0.015 -10.988 -5.314 1.00 41.64 H +ATOM 670 HB2 ALA A 931 -1.235 -11.814 -6.232 1.00 41.64 H +ATOM 671 HB3 ALA A 931 -0.088 -10.766 -7.060 1.00 41.64 H +ATOM 672 N LEU A 932 -0.559 -7.956 -4.618 1.00 51.32 N +ATOM 673 CA LEU A 932 0.354 -6.877 -4.255 1.00 53.72 C +ATOM 674 C LEU A 932 1.768 -7.462 -4.129 1.00 62.30 C +ATOM 675 O LEU A 932 1.938 -8.492 -3.473 1.00 63.20 O +ATOM 676 CB LEU A 932 -0.203 -6.237 -2.959 1.00 54.88 C +ATOM 677 CG LEU A 932 0.643 -5.234 -2.140 1.00 61.02 C +ATOM 678 CD1 LEU A 932 1.578 -5.910 -1.118 1.00 63.21 C +ATOM 679 CD2 LEU A 932 1.333 -4.164 -3.002 1.00 63.43 C +ATOM 680 H LEU A 932 -0.898 -8.507 -3.839 1.00 51.32 H +ATOM 681 HA LEU A 932 0.353 -6.121 -5.044 1.00 53.72 H +ATOM 682 HB3 LEU A 932 -0.550 -7.017 -2.280 1.00 54.88 H +ATOM 683 HB2 LEU A 932 -1.098 -5.708 -3.275 1.00 54.88 H +ATOM 684 HG LEU A 932 -0.082 -4.685 -1.537 1.00 61.02 H +ATOM 685 HD11 LEU A 932 2.578 -5.486 -1.128 1.00 63.21 H +ATOM 686 HD12 LEU A 932 1.192 -5.785 -0.107 1.00 63.21 H +ATOM 687 HD13 LEU A 932 1.671 -6.983 -1.281 1.00 63.21 H +ATOM 688 HD21 LEU A 932 1.351 -3.201 -2.490 1.00 63.43 H +ATOM 689 HD22 LEU A 932 2.361 -4.440 -3.233 1.00 63.43 H +ATOM 690 HD23 LEU A 932 0.815 -4.017 -3.948 1.00 63.43 H +ATOM 691 N LYS A 933 2.746 -6.805 -4.775 1.00 61.35 N +ATOM 692 CA LYS A 933 4.151 -7.223 -4.806 1.00 63.52 C +ATOM 693 C LYS A 933 4.791 -7.220 -3.401 1.00 70.14 C +ATOM 694 O LYS A 933 4.505 -6.330 -2.602 1.00 70.50 O +ATOM 695 CB LYS A 933 4.920 -6.342 -5.819 1.00 66.45 C +ATOM 696 CG LYS A 933 5.118 -4.872 -5.401 1.00 83.56 C +ATOM 697 CD LYS A 933 5.932 -4.051 -6.408 1.00 96.14 C +ATOM 698 CE LYS A 933 6.299 -2.668 -5.844 1.00107.75 C +ATOM 699 NZ LYS A 933 7.319 -1.991 -6.663 1.00116.59 N1+ +ATOM 700 H LYS A 933 2.523 -5.965 -5.289 1.00 61.35 H +ATOM 701 HA LYS A 933 4.168 -8.249 -5.180 1.00 63.52 H +ATOM 702 HB3 LYS A 933 4.426 -6.386 -6.790 1.00 66.45 H +ATOM 703 HB2 LYS A 933 5.906 -6.784 -5.971 1.00 66.45 H +ATOM 704 HG3 LYS A 933 5.647 -4.840 -4.451 1.00 83.56 H +ATOM 705 HG2 LYS A 933 4.149 -4.396 -5.240 1.00 83.56 H +ATOM 706 HD3 LYS A 933 5.354 -3.933 -7.326 1.00 96.14 H +ATOM 707 HD2 LYS A 933 6.830 -4.606 -6.684 1.00 96.14 H +ATOM 708 HE3 LYS A 933 6.712 -2.771 -4.840 1.00107.75 H +ATOM 709 HE2 LYS A 933 5.413 -2.038 -5.765 1.00107.75 H +ATOM 710 HZ1 LYS A 933 8.154 -2.563 -6.671 1.00116.59 H +ATOM 711 HZ2 LYS A 933 6.989 -1.866 -7.610 1.00116.59 H +ATOM 712 HZ3 LYS A 933 7.539 -1.092 -6.261 1.00116.59 H +ATOM 713 N ALA A 934 5.650 -8.217 -3.131 1.00 68.33 N +ATOM 714 CA ALA A 934 6.298 -8.425 -1.831 1.00 69.84 C +ATOM 715 C ALA A 934 7.265 -7.306 -1.401 1.00 75.29 C +ATOM 716 O ALA A 934 7.435 -7.096 -0.201 1.00 75.68 O +ATOM 717 CB ALA A 934 7.019 -9.781 -1.846 1.00 71.23 C +ATOM 718 H ALA A 934 5.847 -8.909 -3.840 1.00 68.33 H +ATOM 719 HA ALA A 934 5.511 -8.468 -1.076 1.00 69.84 H +ATOM 720 HB1 ALA A 934 7.460 -10.006 -0.874 1.00 71.23 H +ATOM 721 HB2 ALA A 934 6.330 -10.591 -2.085 1.00 71.23 H +ATOM 722 HB3 ALA A 934 7.820 -9.799 -2.587 1.00 71.23 H +ATOM 723 N ASP A 935 7.863 -6.609 -2.380 1.00 72.17 N +ATOM 724 CA ASP A 935 8.836 -5.527 -2.197 1.00 73.50 C +ATOM 725 C ASP A 935 8.185 -4.144 -1.962 1.00 75.83 C +ATOM 726 O ASP A 935 8.922 -3.179 -1.754 1.00 76.32 O +ATOM 727 CB ASP A 935 9.864 -5.475 -3.361 1.00 76.23 C +ATOM 728 CG ASP A 935 9.276 -5.328 -4.776 1.00 89.05 C +ATOM 729 OD1 ASP A 935 8.665 -6.306 -5.264 1.00 88.80 O +ATOM 730 OD2 ASP A 935 9.356 -4.200 -5.311 1.00 97.21 O1- +ATOM 731 H ASP A 935 7.672 -6.851 -3.344 1.00 72.17 H +ATOM 732 HA ASP A 935 9.406 -5.746 -1.292 1.00 73.50 H +ATOM 733 HB3 ASP A 935 10.432 -6.406 -3.352 1.00 76.23 H +ATOM 734 HB2 ASP A 935 10.609 -4.697 -3.179 1.00 76.23 H +ATOM 735 N ALA A 936 6.842 -4.054 -1.996 1.00 70.25 N +ATOM 736 CA ALA A 936 6.074 -2.822 -1.798 1.00 69.55 C +ATOM 737 C ALA A 936 6.250 -2.196 -0.405 1.00 73.05 C +ATOM 738 O ALA A 936 6.327 -2.920 0.589 1.00 73.05 O +ATOM 739 CB ALA A 936 4.591 -3.122 -2.034 1.00 68.72 C +ATOM 740 H ALA A 936 6.301 -4.891 -2.162 1.00 70.25 H +ATOM 741 HA ALA A 936 6.404 -2.099 -2.546 1.00 69.55 H +ATOM 742 HB1 ALA A 936 3.968 -2.252 -1.839 1.00 68.72 H +ATOM 743 HB2 ALA A 936 4.413 -3.419 -3.064 1.00 68.72 H +ATOM 744 HB3 ALA A 936 4.241 -3.921 -1.381 1.00 68.72 H +ATOM 745 N GLY A 937 6.263 -0.854 -0.374 1.00 68.94 N +ATOM 746 CA GLY A 937 6.335 -0.057 0.850 1.00 69.45 C +ATOM 747 C GLY A 937 4.933 0.143 1.460 1.00 71.44 C +ATOM 748 O GLY A 937 3.934 -0.265 0.865 1.00 69.33 O +ATOM 749 H GLY A 937 6.175 -0.344 -1.241 1.00 68.94 H +ATOM 750 HA3 GLY A 937 6.771 0.911 0.607 1.00 69.45 H +ATOM 751 HA2 GLY A 937 6.996 -0.534 1.576 1.00 69.45 H +ATOM 752 N PRO A 938 4.847 0.779 2.651 1.00 68.74 N +ATOM 753 CA PRO A 938 3.589 0.933 3.409 1.00 68.21 C +ATOM 754 C PRO A 938 2.501 1.788 2.729 1.00 71.10 C +ATOM 755 O PRO A 938 1.321 1.556 2.990 1.00 70.04 O +ATOM 756 CB PRO A 938 4.043 1.532 4.751 1.00 71.88 C +ATOM 757 CG PRO A 938 5.339 2.259 4.429 1.00 77.34 C +ATOM 758 CD PRO A 938 5.977 1.366 3.372 1.00 72.04 C +ATOM 759 HA PRO A 938 3.163 -0.053 3.593 1.00 68.21 H +ATOM 760 HB3 PRO A 938 4.244 0.723 5.455 1.00 71.88 H +ATOM 761 HB2 PRO A 938 3.305 2.188 5.216 1.00 71.88 H +ATOM 762 HG3 PRO A 938 5.975 2.421 5.300 1.00 77.34 H +ATOM 763 HG2 PRO A 938 5.111 3.233 3.994 1.00 77.34 H +ATOM 764 HD2 PRO A 938 6.648 1.939 2.732 1.00 72.04 H +ATOM 765 HD3 PRO A 938 6.549 0.565 3.842 1.00 72.04 H +ATOM 766 N GLN A 939 2.905 2.724 1.853 1.00 67.61 N +ATOM 767 CA GLN A 939 2.021 3.560 1.038 1.00 66.36 C +ATOM 768 C GLN A 939 1.200 2.757 0.008 1.00 68.88 C +ATOM 769 O GLN A 939 0.018 3.051 -0.168 1.00 67.37 O +ATOM 770 CB GLN A 939 2.817 4.723 0.389 1.00 68.30 C +ATOM 771 CG GLN A 939 3.855 4.379 -0.712 1.00 77.62 C +ATOM 772 CD GLN A 939 5.122 3.666 -0.222 1.00 79.26 C +ATOM 773 OE1 GLN A 939 5.529 3.809 0.929 1.00 70.91 O +ATOM 774 NE2 GLN A 939 5.769 2.907 -1.106 1.00 67.19 N +ATOM 775 H GLN A 939 3.896 2.872 1.712 1.00 67.61 H +ATOM 776 HA GLN A 939 1.304 4.015 1.725 1.00 66.36 H +ATOM 777 HB3 GLN A 939 3.296 5.311 1.174 1.00 68.30 H +ATOM 778 HB2 GLN A 939 2.092 5.403 -0.059 1.00 68.30 H +ATOM 779 HG3 GLN A 939 4.183 5.309 -1.175 1.00 77.62 H +ATOM 780 HG2 GLN A 939 3.393 3.803 -1.513 1.00 77.62 H +ATOM 781 HE22 GLN A 939 6.630 2.450 -0.845 1.00 67.19 H +ATOM 782 HE21 GLN A 939 5.407 2.784 -2.042 1.00 67.19 H +ATOM 783 N HIS A 940 1.825 1.743 -0.617 1.00 64.95 N +ATOM 784 CA HIS A 940 1.173 0.836 -1.562 1.00 63.06 C +ATOM 785 C HIS A 940 0.336 -0.247 -0.865 1.00 62.55 C +ATOM 786 O HIS A 940 -0.666 -0.669 -1.435 1.00 60.85 O +ATOM 787 CB HIS A 940 2.221 0.189 -2.485 1.00 64.66 C +ATOM 788 CG HIS A 940 2.915 1.133 -3.435 1.00 69.42 C +ATOM 789 ND1 HIS A 940 4.296 1.361 -3.394 1.00 71.01 N +ATOM 790 CD2 HIS A 940 2.373 1.877 -4.463 1.00 73.12 C +ATOM 791 CE1 HIS A 940 4.528 2.217 -4.381 1.00 71.34 C +ATOM 792 NE2 HIS A 940 3.425 2.560 -5.046 1.00 72.94 N +ATOM 793 H HIS A 940 2.793 1.547 -0.404 1.00 64.95 H +ATOM 794 HA HIS A 940 0.488 1.415 -2.185 1.00 63.06 H +ATOM 795 HB3 HIS A 940 1.764 -0.598 -3.086 1.00 64.66 H +ATOM 796 HB2 HIS A 940 2.982 -0.293 -1.874 1.00 64.66 H +ATOM 797 HD2 HIS A 940 1.359 1.973 -4.821 1.00 73.12 H +ATOM 798 HE1 HIS A 940 5.511 2.597 -4.622 1.00 71.34 H +ATOM 799 HE2 HIS A 940 3.370 3.192 -5.834 1.00 72.94 H +ATOM 800 N ARG A 941 0.746 -0.666 0.344 1.00 57.11 N +ATOM 801 CA ARG A 941 0.052 -1.670 1.157 1.00 55.94 C +ATOM 802 C ARG A 941 -1.244 -1.135 1.786 1.00 58.15 C +ATOM 803 O ARG A 941 -2.224 -1.878 1.834 1.00 56.90 O +ATOM 804 CB ARG A 941 1.002 -2.196 2.248 1.00 56.27 C +ATOM 805 CG ARG A 941 2.156 -3.035 1.684 1.00 60.46 C +ATOM 806 CD ARG A 941 3.217 -3.361 2.743 1.00 68.18 C +ATOM 807 NE ARG A 941 4.165 -4.372 2.252 1.00 73.45 N +ATOM 808 CZ ARG A 941 4.018 -5.707 2.308 1.00 81.37 C +ATOM 809 NH1 ARG A 941 2.961 -6.288 2.896 1.00 62.04 N +ATOM 810 NH2 ARG A 941 4.956 -6.483 1.753 1.00 66.65 N1+ +ATOM 811 H ARG A 941 1.591 -0.278 0.739 1.00 57.11 H +ATOM 812 HA ARG A 941 -0.219 -2.508 0.511 1.00 55.94 H +ATOM 813 HB3 ARG A 941 0.446 -2.825 2.943 1.00 56.27 H +ATOM 814 HB2 ARG A 941 1.388 -1.363 2.836 1.00 56.27 H +ATOM 815 HG3 ARG A 941 2.640 -2.439 0.911 1.00 60.46 H +ATOM 816 HG2 ARG A 941 1.797 -3.928 1.174 1.00 60.46 H +ATOM 817 HD3 ARG A 941 2.794 -3.586 3.722 1.00 68.18 H +ATOM 818 HD2 ARG A 941 3.836 -2.474 2.881 1.00 68.18 H +ATOM 819 HE ARG A 941 4.974 -4.003 1.765 1.00 73.45 H +ATOM 820 HH12 ARG A 941 2.887 -7.298 2.921 1.00 62.04 H +ATOM 821 HH11 ARG A 941 2.246 -5.725 3.329 1.00 62.04 H +ATOM 822 HH22 ARG A 941 4.856 -7.489 1.785 1.00 66.65 H +ATOM 823 HH21 ARG A 941 5.763 -6.083 1.293 1.00 66.65 H +ATOM 824 N SER A 942 -1.239 0.131 2.236 1.00 54.55 N +ATOM 825 CA SER A 942 -2.417 0.822 2.767 1.00 53.96 C +ATOM 826 C SER A 942 -3.462 1.145 1.681 1.00 53.99 C +ATOM 827 O SER A 942 -4.658 1.084 1.968 1.00 53.04 O +ATOM 828 CB SER A 942 -1.974 2.067 3.564 1.00 59.58 C +ATOM 829 OG SER A 942 -1.436 3.085 2.742 1.00 72.10 O +ATOM 830 H SER A 942 -0.386 0.673 2.189 1.00 54.55 H +ATOM 831 HA SER A 942 -2.895 0.143 3.476 1.00 53.96 H +ATOM 832 HB3 SER A 942 -1.237 1.795 4.320 1.00 59.58 H +ATOM 833 HB2 SER A 942 -2.827 2.484 4.101 1.00 59.58 H +ATOM 834 HG SER A 942 -0.537 2.843 2.506 1.00 72.10 H +ATOM 835 N GLY A 943 -2.996 1.435 0.454 1.00 48.43 N +ATOM 836 CA GLY A 943 -3.852 1.679 -0.702 1.00 46.49 C +ATOM 837 C GLY A 943 -4.391 0.364 -1.290 1.00 48.75 C +ATOM 838 O GLY A 943 -5.500 0.360 -1.821 1.00 47.89 O +ATOM 839 H GLY A 943 -1.998 1.478 0.302 1.00 48.43 H +ATOM 840 HA3 GLY A 943 -3.269 2.198 -1.462 1.00 46.49 H +ATOM 841 HA2 GLY A 943 -4.681 2.335 -0.430 1.00 46.49 H +ATOM 842 N TRP A 944 -3.627 -0.738 -1.184 1.00 44.46 N +ATOM 843 CA TRP A 944 -4.021 -2.081 -1.615 1.00 42.89 C +ATOM 844 C TRP A 944 -5.169 -2.670 -0.781 1.00 46.22 C +ATOM 845 O TRP A 944 -6.091 -3.245 -1.358 1.00 45.15 O +ATOM 846 CB TRP A 944 -2.793 -3.010 -1.631 1.00 42.12 C +ATOM 847 CG TRP A 944 -3.080 -4.467 -1.824 1.00 42.65 C +ATOM 848 CD1 TRP A 944 -2.885 -5.439 -0.904 1.00 46.33 C +ATOM 849 CD2 TRP A 944 -3.681 -5.119 -2.981 1.00 41.21 C +ATOM 850 NE1 TRP A 944 -3.284 -6.649 -1.429 1.00 45.34 N +ATOM 851 CE2 TRP A 944 -3.782 -6.515 -2.707 1.00 45.67 C +ATOM 852 CE3 TRP A 944 -4.149 -4.674 -4.238 1.00 41.70 C +ATOM 853 CZ2 TRP A 944 -4.298 -7.428 -3.640 1.00 44.10 C +ATOM 854 CZ3 TRP A 944 -4.676 -5.579 -5.179 1.00 42.27 C +ATOM 855 CH2 TRP A 944 -4.740 -6.953 -4.884 1.00 43.10 C +ATOM 856 H TRP A 944 -2.705 -0.662 -0.777 1.00 44.46 H +ATOM 857 HA TRP A 944 -4.393 -2.009 -2.639 1.00 42.89 H +ATOM 858 HB3 TRP A 944 -2.239 -2.906 -0.699 1.00 42.12 H +ATOM 859 HB2 TRP A 944 -2.112 -2.699 -2.425 1.00 42.12 H +ATOM 860 HD1 TRP A 944 -2.471 -5.278 0.081 1.00 46.33 H +ATOM 861 HE1 TRP A 944 -3.228 -7.524 -0.922 1.00 45.34 H +ATOM 862 HE3 TRP A 944 -4.103 -3.624 -4.481 1.00 41.70 H +ATOM 863 HZ2 TRP A 944 -4.352 -8.480 -3.407 1.00 44.10 H +ATOM 864 HZ3 TRP A 944 -5.029 -5.218 -6.131 1.00 42.27 H +ATOM 865 HH2 TRP A 944 -5.129 -7.641 -5.615 1.00 43.10 H +ATOM 866 N LYS A 945 -5.105 -2.485 0.550 1.00 43.92 N +ATOM 867 CA LYS A 945 -6.191 -2.822 1.471 1.00 44.34 C +ATOM 868 C LYS A 945 -7.476 -2.042 1.160 1.00 46.56 C +ATOM 869 O LYS A 945 -8.554 -2.623 1.243 1.00 45.36 O +ATOM 870 CB LYS A 945 -5.751 -2.571 2.926 1.00 49.05 C +ATOM 871 CG LYS A 945 -4.726 -3.589 3.445 1.00 67.10 C +ATOM 872 CD LYS A 945 -4.305 -3.287 4.894 1.00 82.17 C +ATOM 873 CE LYS A 945 -3.208 -4.218 5.438 1.00 95.75 C +ATOM 874 NZ LYS A 945 -1.895 -3.952 4.822 1.00106.63 N1+ +ATOM 875 H LYS A 945 -4.304 -2.017 0.951 1.00 43.92 H +ATOM 876 HA LYS A 945 -6.411 -3.885 1.350 1.00 44.34 H +ATOM 877 HB3 LYS A 945 -6.625 -2.624 3.579 1.00 49.05 H +ATOM 878 HB2 LYS A 945 -5.361 -1.556 3.025 1.00 49.05 H +ATOM 879 HG3 LYS A 945 -3.858 -3.605 2.789 1.00 67.10 H +ATOM 880 HG2 LYS A 945 -5.156 -4.590 3.397 1.00 67.10 H +ATOM 881 HD3 LYS A 945 -5.182 -3.377 5.537 1.00 82.17 H +ATOM 882 HD2 LYS A 945 -3.988 -2.245 4.978 1.00 82.17 H +ATOM 883 HE3 LYS A 945 -3.481 -5.262 5.281 1.00 95.75 H +ATOM 884 HE2 LYS A 945 -3.108 -4.074 6.514 1.00 95.75 H +ATOM 885 HZ1 LYS A 945 -1.958 -4.096 3.824 1.00106.63 H +ATOM 886 HZ2 LYS A 945 -1.626 -2.996 5.006 1.00106.63 H +ATOM 887 HZ3 LYS A 945 -1.206 -4.578 5.214 1.00106.63 H +ATOM 888 N GLN A 946 -7.327 -0.768 0.757 1.00 43.11 N +ATOM 889 CA GLN A 946 -8.435 0.101 0.379 1.00 42.59 C +ATOM 890 C GLN A 946 -9.104 -0.329 -0.944 1.00 44.21 C +ATOM 891 O GLN A 946 -10.323 -0.212 -1.029 1.00 44.62 O +ATOM 892 CB GLN A 946 -7.949 1.562 0.342 1.00 44.07 C +ATOM 893 CG GLN A 946 -9.112 2.570 0.435 1.00 72.22 C +ATOM 894 CD GLN A 946 -8.722 4.039 0.262 1.00 92.80 C +ATOM 895 OE1 GLN A 946 -9.605 4.886 0.154 1.00 86.97 O +ATOM 896 NE2 GLN A 946 -7.426 4.364 0.235 1.00 85.94 N +ATOM 897 H GLN A 946 -6.402 -0.366 0.700 1.00 43.11 H +ATOM 898 HA GLN A 946 -9.185 0.018 1.169 1.00 42.59 H +ATOM 899 HB3 GLN A 946 -7.370 1.733 -0.566 1.00 44.07 H +ATOM 900 HB2 GLN A 946 -7.272 1.737 1.180 1.00 44.07 H +ATOM 901 HG3 GLN A 946 -9.613 2.463 1.399 1.00 72.22 H +ATOM 902 HG2 GLN A 946 -9.861 2.347 -0.322 1.00 72.22 H +ATOM 903 HE22 GLN A 946 -7.136 5.321 0.106 1.00 85.94 H +ATOM 904 HE21 GLN A 946 -6.724 3.644 0.323 1.00 85.94 H +ATOM 905 N GLU A 947 -8.341 -0.874 -1.917 1.00 38.42 N +ATOM 906 CA GLU A 947 -8.896 -1.497 -3.128 1.00 36.42 C +ATOM 907 C GLU A 947 -9.773 -2.720 -2.812 1.00 41.24 C +ATOM 908 O GLU A 947 -10.865 -2.832 -3.369 1.00 41.44 O +ATOM 909 CB GLU A 947 -7.793 -1.835 -4.165 1.00 36.47 C +ATOM 910 CG GLU A 947 -8.321 -2.647 -5.383 1.00 37.83 C +ATOM 911 CD GLU A 947 -7.332 -2.963 -6.510 1.00 51.81 C +ATOM 912 OE1 GLU A 947 -6.118 -2.704 -6.360 1.00 50.51 O +ATOM 913 OE2 GLU A 947 -7.819 -3.483 -7.537 1.00 44.67 O1- +ATOM 914 H GLU A 947 -7.338 -0.927 -1.800 1.00 38.42 H +ATOM 915 HA GLU A 947 -9.549 -0.755 -3.593 1.00 36.42 H +ATOM 916 HB3 GLU A 947 -6.983 -2.382 -3.682 1.00 36.47 H +ATOM 917 HB2 GLU A 947 -7.355 -0.901 -4.515 1.00 36.47 H +ATOM 918 HG3 GLU A 947 -9.177 -2.127 -5.813 1.00 37.83 H +ATOM 919 HG2 GLU A 947 -8.692 -3.617 -5.051 1.00 37.83 H +ATOM 920 N ILE A 948 -9.272 -3.599 -1.926 1.00 37.07 N +ATOM 921 CA ILE A 948 -9.967 -4.801 -1.461 1.00 37.44 C +ATOM 922 C ILE A 948 -11.283 -4.464 -0.730 1.00 42.50 C +ATOM 923 O ILE A 948 -12.288 -5.117 -1.003 1.00 40.78 O +ATOM 924 CB ILE A 948 -9.054 -5.688 -0.558 1.00 40.85 C +ATOM 925 CG1 ILE A 948 -7.887 -6.291 -1.375 1.00 40.33 C +ATOM 926 CG2 ILE A 948 -9.796 -6.814 0.199 1.00 41.59 C +ATOM 927 CD1 ILE A 948 -6.671 -6.699 -0.527 1.00 45.34 C +ATOM 928 H ILE A 948 -8.358 -3.431 -1.528 1.00 37.07 H +ATOM 929 HA ILE A 948 -10.228 -5.382 -2.348 1.00 37.44 H +ATOM 930 HB ILE A 948 -8.610 -5.037 0.195 1.00 40.85 H +ATOM 931 HG13 ILE A 948 -7.538 -5.577 -2.122 1.00 40.33 H +ATOM 932 HG12 ILE A 948 -8.245 -7.151 -1.939 1.00 40.33 H +ATOM 933 HG21 ILE A 948 -9.110 -7.460 0.744 1.00 41.59 H +ATOM 934 HG22 ILE A 948 -10.494 -6.421 0.937 1.00 41.59 H +ATOM 935 HG23 ILE A 948 -10.361 -7.442 -0.491 1.00 41.59 H +ATOM 936 HD11 ILE A 948 -6.199 -7.594 -0.931 1.00 45.34 H +ATOM 937 HD12 ILE A 948 -5.924 -5.906 -0.520 1.00 45.34 H +ATOM 938 HD13 ILE A 948 -6.932 -6.902 0.510 1.00 45.34 H +ATOM 939 N ASP A 949 -11.260 -3.427 0.129 1.00 41.37 N +ATOM 940 CA ASP A 949 -12.433 -2.867 0.812 1.00 43.58 C +ATOM 941 C ASP A 949 -13.472 -2.293 -0.166 1.00 46.27 C +ATOM 942 O ASP A 949 -14.650 -2.611 -0.023 1.00 45.58 O +ATOM 943 CB ASP A 949 -12.082 -1.793 1.877 1.00 47.36 C +ATOM 944 CG ASP A 949 -11.137 -2.216 3.016 1.00 66.46 C +ATOM 945 OD1 ASP A 949 -11.033 -3.431 3.296 1.00 66.64 O +ATOM 946 OD2 ASP A 949 -10.616 -1.293 3.681 1.00 76.34 O1- +ATOM 947 H ASP A 949 -10.380 -2.965 0.319 1.00 41.37 H +ATOM 948 HA ASP A 949 -12.919 -3.699 1.326 1.00 43.58 H +ATOM 949 HB3 ASP A 949 -13.001 -1.432 2.342 1.00 47.36 H +ATOM 950 HB2 ASP A 949 -11.627 -0.936 1.377 1.00 47.36 H +ATOM 951 N ILE A 950 -13.021 -1.484 -1.143 1.00 42.07 N +ATOM 952 CA ILE A 950 -13.865 -0.856 -2.165 1.00 41.21 C +ATOM 953 C ILE A 950 -14.584 -1.879 -3.065 1.00 44.57 C +ATOM 954 O ILE A 950 -15.796 -1.776 -3.223 1.00 44.89 O +ATOM 955 CB ILE A 950 -13.074 0.179 -3.030 1.00 43.50 C +ATOM 956 CG1 ILE A 950 -12.772 1.447 -2.199 1.00 44.25 C +ATOM 957 CG2 ILE A 950 -13.743 0.588 -4.366 1.00 43.82 C +ATOM 958 CD1 ILE A 950 -11.740 2.389 -2.835 1.00 47.81 C +ATOM 959 H ILE A 950 -12.034 -1.263 -1.187 1.00 42.07 H +ATOM 960 HA ILE A 950 -14.646 -0.310 -1.630 1.00 41.21 H +ATOM 961 HB ILE A 950 -12.115 -0.277 -3.283 1.00 43.50 H +ATOM 962 HG13 ILE A 950 -12.436 1.183 -1.197 1.00 44.25 H +ATOM 963 HG12 ILE A 950 -13.700 1.993 -2.049 1.00 44.25 H +ATOM 964 HG21 ILE A 950 -13.176 1.363 -4.881 1.00 43.82 H +ATOM 965 HG22 ILE A 950 -13.808 -0.244 -5.066 1.00 43.82 H +ATOM 966 HG23 ILE A 950 -14.750 0.974 -4.203 1.00 43.82 H +ATOM 967 HD11 ILE A 950 -11.203 2.958 -2.077 1.00 47.81 H +ATOM 968 HD12 ILE A 950 -11.002 1.842 -3.421 1.00 47.81 H +ATOM 969 HD13 ILE A 950 -12.224 3.110 -3.494 1.00 47.81 H +ATOM 970 N LEU A 951 -13.844 -2.860 -3.609 1.00 41.27 N +ATOM 971 CA LEU A 951 -14.394 -3.889 -4.496 1.00 41.85 C +ATOM 972 C LEU A 951 -15.322 -4.889 -3.774 1.00 47.62 C +ATOM 973 O LEU A 951 -16.249 -5.398 -4.403 1.00 47.54 O +ATOM 974 CB LEU A 951 -13.231 -4.574 -5.249 1.00 41.42 C +ATOM 975 CG LEU A 951 -13.649 -5.508 -6.410 1.00 46.53 C +ATOM 976 CD1 LEU A 951 -14.414 -4.752 -7.521 1.00 46.18 C +ATOM 977 CD2 LEU A 951 -12.432 -6.278 -6.956 1.00 49.35 C +ATOM 978 H LEU A 951 -12.847 -2.896 -3.436 1.00 41.27 H +ATOM 979 HA LEU A 951 -15.012 -3.367 -5.227 1.00 41.85 H +ATOM 980 HB3 LEU A 951 -12.633 -5.137 -4.530 1.00 41.42 H +ATOM 981 HB2 LEU A 951 -12.564 -3.808 -5.649 1.00 41.42 H +ATOM 982 HG LEU A 951 -14.325 -6.266 -6.019 1.00 46.53 H +ATOM 983 HD11 LEU A 951 -14.019 -4.940 -8.518 1.00 46.18 H +ATOM 984 HD12 LEU A 951 -15.464 -5.047 -7.534 1.00 46.18 H +ATOM 985 HD13 LEU A 951 -14.385 -3.672 -7.381 1.00 46.18 H +ATOM 986 HD21 LEU A 951 -12.413 -6.333 -8.044 1.00 49.35 H +ATOM 987 HD22 LEU A 951 -11.496 -5.819 -6.643 1.00 49.35 H +ATOM 988 HD23 LEU A 951 -12.429 -7.303 -6.584 1.00 49.35 H +ATOM 989 N ARG A 952 -15.086 -5.118 -2.470 1.00 45.43 N +ATOM 990 CA ARG A 952 -15.912 -5.959 -1.601 1.00 47.25 C +ATOM 991 C ARG A 952 -17.298 -5.357 -1.286 1.00 52.09 C +ATOM 992 O ARG A 952 -18.247 -6.129 -1.145 1.00 53.68 O +ATOM 993 CB ARG A 952 -15.091 -6.318 -0.340 1.00 49.60 C +ATOM 994 CG ARG A 952 -15.843 -7.068 0.779 1.00 64.86 C +ATOM 995 CD ARG A 952 -14.937 -7.823 1.770 1.00 76.56 C +ATOM 996 NE ARG A 952 -13.881 -6.986 2.376 1.00 87.65 N +ATOM 997 CZ ARG A 952 -12.715 -7.407 2.908 1.00104.51 C +ATOM 998 NH1 ARG A 952 -12.352 -8.699 2.914 1.00 93.37 N +ATOM 999 NH2 ARG A 952 -11.884 -6.512 3.453 1.00 92.17 N1+ +ATOM 1000 H ARG A 952 -14.301 -4.663 -2.025 1.00 45.43 H +ATOM 1001 HA ARG A 952 -16.101 -6.892 -2.134 1.00 47.25 H +ATOM 1002 HB3 ARG A 952 -14.697 -5.398 0.092 1.00 49.60 H +ATOM 1003 HB2 ARG A 952 -14.226 -6.906 -0.649 1.00 49.60 H +ATOM 1004 HG3 ARG A 952 -16.421 -7.837 0.264 1.00 64.86 H +ATOM 1005 HG2 ARG A 952 -16.577 -6.448 1.297 1.00 64.86 H +ATOM 1006 HD3 ARG A 952 -14.592 -8.768 1.357 1.00 76.56 H +ATOM 1007 HD2 ARG A 952 -15.557 -8.089 2.626 1.00 76.56 H +ATOM 1008 HE ARG A 952 -14.078 -5.996 2.402 1.00 87.65 H +ATOM 1009 HH12 ARG A 952 -11.476 -8.988 3.325 1.00 93.37 H +ATOM 1010 HH11 ARG A 952 -12.951 -9.389 2.485 1.00 93.37 H +ATOM 1011 HH22 ARG A 952 -12.087 -5.519 3.426 1.00 92.17 H +ATOM 1012 HH21 ARG A 952 -11.009 -6.805 3.861 1.00 92.17 H +ATOM 1013 N THR A 953 -17.407 -4.018 -1.203 1.00 47.85 N +ATOM 1014 CA THR A 953 -18.679 -3.317 -0.978 1.00 48.24 C +ATOM 1015 C THR A 953 -19.466 -3.052 -2.282 1.00 50.96 C +ATOM 1016 O THR A 953 -20.681 -2.871 -2.196 1.00 52.21 O +ATOM 1017 CB THR A 953 -18.474 -1.955 -0.257 1.00 56.81 C +ATOM 1018 OG1 THR A 953 -17.729 -1.035 -1.034 1.00 60.06 O +ATOM 1019 CG2 THR A 953 -17.848 -2.087 1.139 1.00 56.45 C +ATOM 1020 H THR A 953 -16.592 -3.432 -1.323 1.00 47.85 H +ATOM 1021 HA THR A 953 -19.313 -3.933 -0.338 1.00 48.24 H +ATOM 1022 HB THR A 953 -19.453 -1.494 -0.115 1.00 56.81 H +ATOM 1023 HG1 THR A 953 -17.579 -0.237 -0.518 1.00 60.06 H +ATOM 1024 HG21 THR A 953 -17.701 -1.110 1.601 1.00 56.45 H +ATOM 1025 HG22 THR A 953 -18.495 -2.666 1.798 1.00 56.45 H +ATOM 1026 HG23 THR A 953 -16.885 -2.591 1.111 1.00 56.45 H +ATOM 1027 N LEU A 954 -18.797 -3.053 -3.450 1.00 45.03 N +ATOM 1028 CA LEU A 954 -19.441 -2.879 -4.754 1.00 43.59 C +ATOM 1029 C LEU A 954 -20.046 -4.200 -5.254 1.00 47.51 C +ATOM 1030 O LEU A 954 -19.407 -5.248 -5.151 1.00 46.90 O +ATOM 1031 CB LEU A 954 -18.416 -2.343 -5.779 1.00 41.91 C +ATOM 1032 CG LEU A 954 -17.939 -0.893 -5.544 1.00 44.98 C +ATOM 1033 CD1 LEU A 954 -16.672 -0.604 -6.360 1.00 43.77 C +ATOM 1034 CD2 LEU A 954 -19.026 0.163 -5.817 1.00 45.62 C +ATOM 1035 H LEU A 954 -17.798 -3.203 -3.455 1.00 45.03 H +ATOM 1036 HA LEU A 954 -20.251 -2.157 -4.649 1.00 43.59 H +ATOM 1037 HB3 LEU A 954 -18.832 -2.405 -6.787 1.00 41.91 H +ATOM 1038 HB2 LEU A 954 -17.551 -3.010 -5.778 1.00 41.91 H +ATOM 1039 HG LEU A 954 -17.680 -0.790 -4.492 1.00 44.98 H +ATOM 1040 HD11 LEU A 954 -16.372 0.440 -6.268 1.00 43.77 H +ATOM 1041 HD12 LEU A 954 -15.835 -1.211 -6.014 1.00 43.77 H +ATOM 1042 HD13 LEU A 954 -16.821 -0.822 -7.417 1.00 43.77 H +ATOM 1043 HD21 LEU A 954 -18.846 1.060 -5.227 1.00 45.62 H +ATOM 1044 HD22 LEU A 954 -19.047 0.454 -6.867 1.00 45.62 H +ATOM 1045 HD23 LEU A 954 -20.022 -0.184 -5.556 1.00 45.62 H +ATOM 1046 N TYR A 955 -21.260 -4.105 -5.819 1.00 44.63 N +ATOM 1047 CA TYR A 955 -21.983 -5.219 -6.422 1.00 45.07 C +ATOM 1048 C TYR A 955 -22.881 -4.667 -7.538 1.00 45.96 C +ATOM 1049 O TYR A 955 -23.879 -4.007 -7.245 1.00 46.41 O +ATOM 1050 CB TYR A 955 -22.766 -5.994 -5.338 1.00 49.65 C +ATOM 1051 CG TYR A 955 -23.413 -7.280 -5.825 1.00 54.91 C +ATOM 1052 CD1 TYR A 955 -22.690 -8.491 -5.774 1.00 57.41 C +ATOM 1053 CD2 TYR A 955 -24.729 -7.275 -6.334 1.00 57.57 C +ATOM 1054 CE1 TYR A 955 -23.279 -9.687 -6.228 1.00 59.75 C +ATOM 1055 CE2 TYR A 955 -25.314 -8.469 -6.797 1.00 60.10 C +ATOM 1056 CZ TYR A 955 -24.590 -9.676 -6.742 1.00 68.68 C +ATOM 1057 OH TYR A 955 -25.161 -10.833 -7.187 1.00 72.06 O +ATOM 1058 H TYR A 955 -21.733 -3.211 -5.844 1.00 44.63 H +ATOM 1059 HA TYR A 955 -21.264 -5.905 -6.873 1.00 45.07 H +ATOM 1060 HB3 TYR A 955 -23.529 -5.356 -4.888 1.00 49.65 H +ATOM 1061 HB2 TYR A 955 -22.091 -6.258 -4.522 1.00 49.65 H +ATOM 1062 HD1 TYR A 955 -21.681 -8.504 -5.389 1.00 57.41 H +ATOM 1063 HD2 TYR A 955 -25.291 -6.353 -6.378 1.00 57.57 H +ATOM 1064 HE1 TYR A 955 -22.717 -10.608 -6.181 1.00 59.75 H +ATOM 1065 HE2 TYR A 955 -26.320 -8.458 -7.190 1.00 60.10 H +ATOM 1066 HH TYR A 955 -24.592 -11.599 -7.087 1.00 72.06 H +ATOM 1067 N HIS A 956 -22.500 -4.944 -8.794 1.00 39.68 N +ATOM 1068 CA HIS A 956 -23.212 -4.512 -9.996 1.00 38.26 C +ATOM 1069 C HIS A 956 -22.866 -5.445 -11.162 1.00 41.07 C +ATOM 1070 O HIS A 956 -21.760 -5.986 -11.208 1.00 39.48 O +ATOM 1071 CB HIS A 956 -22.844 -3.047 -10.318 1.00 37.69 C +ATOM 1072 CG HIS A 956 -23.836 -2.324 -11.193 1.00 40.30 C +ATOM 1073 ND1 HIS A 956 -23.676 -2.210 -12.577 1.00 40.74 N +ATOM 1074 CD2 HIS A 956 -25.002 -1.686 -10.825 1.00 42.24 C +ATOM 1075 CE1 HIS A 956 -24.733 -1.519 -12.984 1.00 40.29 C +ATOM 1076 NE2 HIS A 956 -25.550 -1.179 -11.989 1.00 41.53 N +ATOM 1077 H HIS A 956 -21.665 -5.494 -8.953 1.00 39.68 H +ATOM 1078 HA HIS A 956 -24.284 -4.585 -9.796 1.00 38.26 H +ATOM 1079 HB3 HIS A 956 -21.857 -2.986 -10.778 1.00 37.69 H +ATOM 1080 HB2 HIS A 956 -22.772 -2.476 -9.395 1.00 37.69 H +ATOM 1081 HD2 HIS A 956 -25.467 -1.557 -9.859 1.00 42.24 H +ATOM 1082 HE1 HIS A 956 -24.909 -1.252 -14.014 1.00 40.29 H +ATOM 1083 HE2 HIS A 956 -26.411 -0.655 -12.072 1.00 41.53 H +ATOM 1084 N GLU A 957 -23.808 -5.580 -12.110 1.00 37.79 N +ATOM 1085 CA GLU A 957 -23.646 -6.366 -13.338 1.00 37.07 C +ATOM 1086 C GLU A 957 -22.581 -5.811 -14.309 1.00 38.36 C +ATOM 1087 O GLU A 957 -22.069 -6.584 -15.119 1.00 38.29 O +ATOM 1088 CB GLU A 957 -25.017 -6.521 -14.032 1.00 39.83 C +ATOM 1089 CG GLU A 957 -25.639 -5.202 -14.545 1.00 51.33 C +ATOM 1090 CD GLU A 957 -26.973 -5.377 -15.283 1.00 75.08 C +ATOM 1091 OE1 GLU A 957 -27.876 -4.551 -15.023 1.00 76.02 O +ATOM 1092 OE2 GLU A 957 -27.077 -6.311 -16.109 1.00 61.54 O1- +ATOM 1093 H GLU A 957 -24.697 -5.109 -11.999 1.00 37.79 H +ATOM 1094 HA GLU A 957 -23.315 -7.363 -13.038 1.00 37.07 H +ATOM 1095 HB3 GLU A 957 -25.713 -7.007 -13.347 1.00 39.83 H +ATOM 1096 HB2 GLU A 957 -24.898 -7.214 -14.866 1.00 39.83 H +ATOM 1097 HG3 GLU A 957 -24.955 -4.731 -15.244 1.00 51.33 H +ATOM 1098 HG2 GLU A 957 -25.753 -4.493 -13.725 1.00 51.33 H +ATOM 1099 N HIS A 958 -22.266 -4.507 -14.202 1.00 33.06 N +ATOM 1100 CA HIS A 958 -21.263 -3.805 -15.008 1.00 30.23 C +ATOM 1101 C HIS A 958 -20.045 -3.370 -14.175 1.00 34.52 C +ATOM 1102 O HIS A 958 -19.363 -2.415 -14.546 1.00 33.24 O +ATOM 1103 CB HIS A 958 -21.913 -2.635 -15.775 1.00 29.49 C +ATOM 1104 CG HIS A 958 -23.094 -3.030 -16.626 1.00 32.84 C +ATOM 1105 ND1 HIS A 958 -23.069 -4.116 -17.483 1.00 34.50 N +ATOM 1106 CD2 HIS A 958 -24.367 -2.515 -16.722 1.00 35.61 C +ATOM 1107 CE1 HIS A 958 -24.286 -4.227 -18.018 1.00 34.74 C +ATOM 1108 NE2 HIS A 958 -25.123 -3.285 -17.606 1.00 35.88 N +ATOM 1109 H HIS A 958 -22.751 -3.939 -13.519 1.00 33.06 H +ATOM 1110 HA HIS A 958 -20.862 -4.495 -15.749 1.00 30.23 H +ATOM 1111 HB3 HIS A 958 -21.178 -2.172 -16.435 1.00 29.49 H +ATOM 1112 HB2 HIS A 958 -22.237 -1.860 -15.079 1.00 29.49 H +ATOM 1113 HD1 HIS A 958 -22.273 -4.714 -17.661 1.00 34.50 H +ATOM 1114 HD2 HIS A 958 -24.807 -1.676 -16.210 1.00 35.61 H +ATOM 1115 HE1 HIS A 958 -24.562 -4.994 -18.726 1.00 34.74 H +ATOM 1116 N ILE A 959 -19.758 -4.122 -13.102 1.00 33.55 N +ATOM 1117 CA ILE A 959 -18.513 -4.085 -12.339 1.00 33.44 C +ATOM 1118 C ILE A 959 -18.048 -5.543 -12.152 1.00 38.25 C +ATOM 1119 O ILE A 959 -18.891 -6.426 -11.973 1.00 38.75 O +ATOM 1120 CB ILE A 959 -18.700 -3.369 -10.959 1.00 37.20 C +ATOM 1121 CG1 ILE A 959 -18.910 -1.848 -11.173 1.00 36.98 C +ATOM 1122 CG2 ILE A 959 -17.554 -3.612 -9.949 1.00 38.30 C +ATOM 1123 CD1 ILE A 959 -19.229 -1.049 -9.902 1.00 43.20 C +ATOM 1124 H ILE A 959 -20.381 -4.880 -12.858 1.00 33.55 H +ATOM 1125 HA ILE A 959 -17.747 -3.561 -12.911 1.00 33.44 H +ATOM 1126 HB ILE A 959 -19.610 -3.762 -10.502 1.00 37.20 H +ATOM 1127 HG13 ILE A 959 -19.722 -1.677 -11.879 1.00 36.98 H +ATOM 1128 HG12 ILE A 959 -18.021 -1.424 -11.638 1.00 36.98 H +ATOM 1129 HG21 ILE A 959 -17.680 -3.036 -9.034 1.00 38.30 H +ATOM 1130 HG22 ILE A 959 -17.504 -4.652 -9.633 1.00 38.30 H +ATOM 1131 HG23 ILE A 959 -16.590 -3.347 -10.379 1.00 38.30 H +ATOM 1132 HD11 ILE A 959 -19.719 -0.110 -10.158 1.00 43.20 H +ATOM 1133 HD12 ILE A 959 -19.889 -1.604 -9.235 1.00 43.20 H +ATOM 1134 HD13 ILE A 959 -18.323 -0.797 -9.352 1.00 43.20 H +ATOM 1135 N ILE A 960 -16.722 -5.778 -12.199 1.00 34.04 N +ATOM 1136 CA ILE A 960 -16.103 -7.089 -11.969 1.00 34.30 C +ATOM 1137 C ILE A 960 -16.404 -7.598 -10.542 1.00 39.83 C +ATOM 1138 O ILE A 960 -16.171 -6.877 -9.571 1.00 39.81 O +ATOM 1139 CB ILE A 960 -14.562 -7.077 -12.223 1.00 35.69 C +ATOM 1140 CG1 ILE A 960 -13.980 -8.512 -12.252 1.00 36.05 C +ATOM 1141 CG2 ILE A 960 -13.761 -6.184 -11.246 1.00 35.48 C +ATOM 1142 CD1 ILE A 960 -12.566 -8.631 -12.844 1.00 37.96 C +ATOM 1143 H ILE A 960 -16.085 -5.009 -12.369 1.00 34.04 H +ATOM 1144 HA ILE A 960 -16.557 -7.774 -12.688 1.00 34.30 H +ATOM 1145 HB ILE A 960 -14.424 -6.656 -13.220 1.00 35.69 H +ATOM 1146 HG13 ILE A 960 -14.642 -9.150 -12.839 1.00 36.05 H +ATOM 1147 HG12 ILE A 960 -13.984 -8.936 -11.247 1.00 36.05 H +ATOM 1148 HG21 ILE A 960 -12.742 -6.020 -11.594 1.00 35.48 H +ATOM 1149 HG22 ILE A 960 -14.222 -5.203 -11.131 1.00 35.48 H +ATOM 1150 HG23 ILE A 960 -13.683 -6.633 -10.257 1.00 35.48 H +ATOM 1151 HD11 ILE A 960 -11.934 -9.264 -12.221 1.00 37.96 H +ATOM 1152 HD12 ILE A 960 -12.597 -9.084 -13.834 1.00 37.96 H +ATOM 1153 HD13 ILE A 960 -12.065 -7.670 -12.948 1.00 37.96 H +ATOM 1154 N LYS A 961 -16.984 -8.804 -10.450 1.00 38.47 N +ATOM 1155 CA LYS A 961 -17.508 -9.334 -9.197 1.00 40.15 C +ATOM 1156 C LYS A 961 -16.382 -9.870 -8.302 1.00 44.21 C +ATOM 1157 O LYS A 961 -15.549 -10.660 -8.753 1.00 42.58 O +ATOM 1158 CB LYS A 961 -18.572 -10.416 -9.471 1.00 43.99 C +ATOM 1159 CG LYS A 961 -19.531 -10.611 -8.279 1.00 65.82 C +ATOM 1160 CD LYS A 961 -20.376 -11.889 -8.358 1.00 82.27 C +ATOM 1161 CE LYS A 961 -19.590 -13.141 -7.933 1.00 98.09 C +ATOM 1162 NZ LYS A 961 -20.439 -14.344 -7.951 1.00108.33 N1+ +ATOM 1163 H LYS A 961 -17.162 -9.351 -11.285 1.00 38.47 H +ATOM 1164 HA LYS A 961 -18.005 -8.516 -8.672 1.00 40.15 H +ATOM 1165 HB3 LYS A 961 -18.087 -11.352 -9.750 1.00 43.99 H +ATOM 1166 HB2 LYS A 961 -19.179 -10.126 -10.330 1.00 43.99 H +ATOM 1167 HG3 LYS A 961 -20.200 -9.751 -8.233 1.00 65.82 H +ATOM 1168 HG2 LYS A 961 -18.986 -10.605 -7.335 1.00 65.82 H +ATOM 1169 HD3 LYS A 961 -20.746 -12.012 -9.378 1.00 82.27 H +ATOM 1170 HD2 LYS A 961 -21.259 -11.767 -7.729 1.00 82.27 H +ATOM 1171 HE3 LYS A 961 -19.197 -13.012 -6.923 1.00 98.09 H +ATOM 1172 HE2 LYS A 961 -18.735 -13.304 -8.589 1.00 98.09 H +ATOM 1173 HZ1 LYS A 961 -20.777 -14.500 -8.890 1.00108.33 H +ATOM 1174 HZ2 LYS A 961 -19.902 -15.143 -7.647 1.00108.33 H +ATOM 1175 HZ3 LYS A 961 -21.224 -14.213 -7.329 1.00108.33 H +ATOM 1176 N TYR A 962 -16.430 -9.444 -7.032 1.00 42.43 N +ATOM 1177 CA TYR A 962 -15.610 -9.940 -5.935 1.00 43.53 C +ATOM 1178 C TYR A 962 -16.001 -11.390 -5.592 1.00 47.09 C +ATOM 1179 O TYR A 962 -17.139 -11.625 -5.182 1.00 48.07 O +ATOM 1180 CB TYR A 962 -15.807 -8.977 -4.743 1.00 46.00 C +ATOM 1181 CG TYR A 962 -15.052 -9.322 -3.473 1.00 48.99 C +ATOM 1182 CD1 TYR A 962 -13.693 -8.973 -3.349 1.00 50.72 C +ATOM 1183 CD2 TYR A 962 -15.708 -9.972 -2.407 1.00 51.43 C +ATOM 1184 CE1 TYR A 962 -12.986 -9.292 -2.173 1.00 52.08 C +ATOM 1185 CE2 TYR A 962 -15.003 -10.287 -1.231 1.00 53.15 C +ATOM 1186 CZ TYR A 962 -13.638 -9.957 -1.118 1.00 59.98 C +ATOM 1187 OH TYR A 962 -12.946 -10.296 0.007 1.00 63.78 O +ATOM 1188 H TYR A 962 -17.144 -8.781 -6.769 1.00 42.43 H +ATOM 1189 HA TYR A 962 -14.562 -9.907 -6.242 1.00 43.53 H +ATOM 1190 HB3 TYR A 962 -16.868 -8.902 -4.498 1.00 46.00 H +ATOM 1191 HB2 TYR A 962 -15.510 -7.972 -5.041 1.00 46.00 H +ATOM 1192 HD1 TYR A 962 -13.193 -8.463 -4.159 1.00 50.72 H +ATOM 1193 HD2 TYR A 962 -16.752 -10.238 -2.492 1.00 51.43 H +ATOM 1194 HE1 TYR A 962 -11.942 -9.032 -2.085 1.00 52.08 H +ATOM 1195 HE2 TYR A 962 -15.506 -10.796 -0.421 1.00 53.15 H +ATOM 1196 HH TYR A 962 -12.006 -10.107 -0.068 1.00 63.78 H +ATOM 1197 N LYS A 963 -15.056 -12.326 -5.771 1.00 42.37 N +ATOM 1198 CA LYS A 963 -15.203 -13.726 -5.366 1.00 42.56 C +ATOM 1199 C LYS A 963 -14.894 -13.913 -3.870 1.00 48.47 C +ATOM 1200 O LYS A 963 -15.618 -14.649 -3.202 1.00 50.00 O +ATOM 1201 CB LYS A 963 -14.273 -14.612 -6.220 1.00 43.06 C +ATOM 1202 CG LYS A 963 -14.767 -14.929 -7.644 1.00 48.30 C +ATOM 1203 CD LYS A 963 -15.641 -16.192 -7.735 1.00 61.25 C +ATOM 1204 CE LYS A 963 -15.976 -16.567 -9.192 1.00 72.82 C +ATOM 1205 NZ LYS A 963 -16.598 -17.901 -9.298 1.00 84.70 N1+ +ATOM 1206 H LYS A 963 -14.146 -12.058 -6.119 1.00 42.37 H +ATOM 1207 HA LYS A 963 -16.234 -14.043 -5.540 1.00 42.56 H +ATOM 1208 HB3 LYS A 963 -14.079 -15.557 -5.715 1.00 43.06 H +ATOM 1209 HB2 LYS A 963 -13.305 -14.125 -6.282 1.00 43.06 H +ATOM 1210 HG3 LYS A 963 -13.891 -15.083 -8.273 1.00 48.30 H +ATOM 1211 HG2 LYS A 963 -15.294 -14.072 -8.064 1.00 48.30 H +ATOM 1212 HD3 LYS A 963 -16.561 -16.038 -7.170 1.00 61.25 H +ATOM 1213 HD2 LYS A 963 -15.118 -17.020 -7.253 1.00 61.25 H +ATOM 1214 HE3 LYS A 963 -15.071 -16.580 -9.798 1.00 72.82 H +ATOM 1215 HE2 LYS A 963 -16.640 -15.822 -9.633 1.00 72.82 H +ATOM 1216 HZ1 LYS A 963 -17.463 -17.922 -8.778 1.00 84.70 H +ATOM 1217 HZ2 LYS A 963 -16.786 -18.114 -10.268 1.00 84.70 H +ATOM 1218 HZ3 LYS A 963 -15.968 -18.599 -8.928 1.00 84.70 H +ATOM 1219 N GLY A 964 -13.828 -13.257 -3.383 1.00 44.37 N +ATOM 1220 CA GLY A 964 -13.322 -13.425 -2.026 1.00 45.35 C +ATOM 1221 C GLY A 964 -11.876 -12.923 -1.976 1.00 49.58 C +ATOM 1222 O GLY A 964 -11.436 -12.157 -2.835 1.00 45.71 O +ATOM 1223 H GLY A 964 -13.284 -12.660 -3.993 1.00 44.37 H +ATOM 1224 HA3 GLY A 964 -13.348 -14.475 -1.734 1.00 45.35 H +ATOM 1225 HA2 GLY A 964 -13.937 -12.871 -1.318 1.00 45.35 H +ATOM 1226 N CYS A 965 -11.142 -13.356 -0.943 1.00 49.54 N +ATOM 1227 CA CYS A 965 -9.711 -13.105 -0.776 1.00 51.02 C +ATOM 1228 C CYS A 965 -8.996 -14.425 -0.468 1.00 57.60 C +ATOM 1229 O CYS A 965 -9.612 -15.360 0.039 1.00 57.77 O +ATOM 1230 CB CYS A 965 -9.421 -12.070 0.332 1.00 52.68 C +ATOM 1231 SG CYS A 965 -9.626 -10.388 -0.314 1.00 55.96 S +ATOM 1232 H CYS A 965 -11.563 -13.969 -0.256 1.00 49.54 H +ATOM 1233 HA CYS A 965 -9.296 -12.749 -1.718 1.00 51.02 H +ATOM 1234 HB3 CYS A 965 -8.393 -12.146 0.688 1.00 52.68 H +ATOM 1235 HB2 CYS A 965 -10.070 -12.219 1.196 1.00 52.68 H +ATOM 1236 HG CYS A 965 -8.572 -10.428 -1.135 1.00 55.96 H +ATOM 1237 N CYS A 966 -7.692 -14.458 -0.772 1.00 56.83 N +ATOM 1238 CA CYS A 966 -6.805 -15.582 -0.501 1.00 59.37 C +ATOM 1239 C CYS A 966 -5.684 -15.111 0.433 1.00 64.61 C +ATOM 1240 O CYS A 966 -5.062 -14.084 0.157 1.00 62.66 O +ATOM 1241 CB CYS A 966 -6.273 -16.194 -1.818 1.00 59.95 C +ATOM 1242 SG CYS A 966 -5.028 -17.487 -1.549 1.00 65.77 S +ATOM 1243 H CYS A 966 -7.257 -13.642 -1.183 1.00 56.83 H +ATOM 1244 HA CYS A 966 -7.354 -16.359 0.028 1.00 59.37 H +ATOM 1245 HB3 CYS A 966 -5.833 -15.427 -2.450 1.00 59.95 H +ATOM 1246 HB2 CYS A 966 -7.087 -16.624 -2.397 1.00 59.95 H +ATOM 1247 HG CYS A 966 -5.856 -18.347 -0.947 1.00 65.77 H +ATOM 1248 N GLU A 967 -5.426 -15.894 1.495 1.00 64.28 N +ATOM 1249 CA GLU A 967 -4.285 -15.722 2.393 1.00 65.86 C +ATOM 1250 C GLU A 967 -2.977 -16.001 1.633 1.00 70.57 C +ATOM 1251 O GLU A 967 -2.751 -17.140 1.218 1.00 70.73 O +ATOM 1252 CB GLU A 967 -4.432 -16.675 3.601 1.00 69.10 C +ATOM 1253 CG GLU A 967 -3.299 -16.537 4.661 1.00 81.26 C +ATOM 1254 CD GLU A 967 -2.819 -17.832 5.345 1.00 98.19 C +ATOM 1255 OE1 GLU A 967 -1.791 -17.730 6.051 1.00 78.88 O +ATOM 1256 OE2 GLU A 967 -3.452 -18.898 5.170 1.00 93.22 O1- +ATOM 1257 H GLU A 967 -5.983 -16.723 1.647 1.00 64.28 H +ATOM 1258 HA GLU A 967 -4.285 -14.693 2.759 1.00 65.86 H +ATOM 1259 HB3 GLU A 967 -4.506 -17.692 3.214 1.00 69.10 H +ATOM 1260 HB2 GLU A 967 -5.388 -16.487 4.092 1.00 69.10 H +ATOM 1261 HG3 GLU A 967 -3.640 -15.856 5.442 1.00 81.26 H +ATOM 1262 HG2 GLU A 967 -2.419 -16.055 4.236 1.00 81.26 H +ATOM 1263 N ASP A 968 -2.146 -14.959 1.486 1.00 66.99 N +ATOM 1264 CA ASP A 968 -0.819 -15.061 0.893 1.00 67.07 C +ATOM 1265 C ASP A 968 0.183 -15.084 2.058 1.00 72.70 C +ATOM 1266 O ASP A 968 0.385 -14.059 2.713 1.00 72.95 O +ATOM 1267 CB ASP A 968 -0.562 -13.898 -0.102 1.00 67.90 C +ATOM 1268 CG ASP A 968 0.531 -14.115 -1.163 1.00 83.41 C +ATOM 1269 OD1 ASP A 968 1.212 -15.166 -1.136 1.00 85.94 O +ATOM 1270 OD2 ASP A 968 0.684 -13.199 -2.001 1.00 90.83 O1- +ATOM 1271 H ASP A 968 -2.394 -14.052 1.856 1.00 66.99 H +ATOM 1272 HA ASP A 968 -0.742 -16.003 0.347 1.00 67.07 H +ATOM 1273 HB3 ASP A 968 -0.318 -12.982 0.436 1.00 67.90 H +ATOM 1274 HB2 ASP A 968 -1.498 -13.674 -0.611 1.00 67.90 H +ATOM 1275 N ALA A 969 0.769 -16.269 2.300 1.00 69.93 N +ATOM 1276 CA ALA A 969 1.803 -16.496 3.313 1.00 70.98 C +ATOM 1277 C ALA A 969 3.133 -15.800 2.972 1.00 74.28 C +ATOM 1278 O ALA A 969 3.798 -15.301 3.880 1.00 74.55 O +ATOM 1279 CB ALA A 969 1.999 -18.007 3.503 1.00 72.54 C +ATOM 1280 H ALA A 969 0.520 -17.067 1.734 1.00 69.93 H +ATOM 1281 HA ALA A 969 1.442 -16.082 4.258 1.00 70.98 H +ATOM 1282 HB1 ALA A 969 2.753 -18.215 4.264 1.00 72.54 H +ATOM 1283 HB2 ALA A 969 1.072 -18.482 3.826 1.00 72.54 H +ATOM 1284 HB3 ALA A 969 2.317 -18.490 2.579 1.00 72.54 H +ATOM 1285 N GLY A 970 3.455 -15.723 1.668 1.00 69.45 N +ATOM 1286 CA GLY A 970 4.486 -14.840 1.127 1.00 69.02 C +ATOM 1287 C GLY A 970 3.895 -13.429 0.997 1.00 72.14 C +ATOM 1288 O GLY A 970 2.682 -13.266 0.899 1.00 71.87 O +ATOM 1289 H GLY A 970 2.832 -16.144 0.993 1.00 69.45 H +ATOM 1290 HA3 GLY A 970 4.784 -15.198 0.141 1.00 69.02 H +ATOM 1291 HA2 GLY A 970 5.374 -14.835 1.761 1.00 69.02 H +ATOM 1292 N ALA A 971 4.753 -12.396 1.021 1.00 67.87 N +ATOM 1293 CA ALA A 971 4.399 -10.968 0.975 1.00 66.36 C +ATOM 1294 C ALA A 971 3.642 -10.423 2.209 1.00 68.68 C +ATOM 1295 O ALA A 971 3.602 -9.204 2.353 1.00 67.93 O +ATOM 1296 CB ALA A 971 3.635 -10.620 -0.324 1.00 65.39 C +ATOM 1297 H ALA A 971 5.740 -12.592 1.108 1.00 67.87 H +ATOM 1298 HA ALA A 971 5.351 -10.437 0.943 1.00 66.36 H +ATOM 1299 HB1 ALA A 971 3.520 -9.542 -0.439 1.00 65.39 H +ATOM 1300 HB2 ALA A 971 4.163 -10.985 -1.204 1.00 65.39 H +ATOM 1301 HB3 ALA A 971 2.631 -11.045 -0.345 1.00 65.39 H +ATOM 1302 N ALA A 972 3.071 -11.293 3.066 1.00 64.62 N +ATOM 1303 CA ALA A 972 2.294 -10.981 4.274 1.00 64.42 C +ATOM 1304 C ALA A 972 1.103 -10.047 3.984 1.00 65.37 C +ATOM 1305 O ALA A 972 1.060 -8.921 4.484 1.00 65.17 O +ATOM 1306 CB ALA A 972 3.227 -10.442 5.377 1.00 66.93 C +ATOM 1307 H ALA A 972 3.134 -12.278 2.848 1.00 64.62 H +ATOM 1308 HA ALA A 972 1.876 -11.926 4.624 1.00 64.42 H +ATOM 1309 HB1 ALA A 972 2.682 -10.275 6.307 1.00 66.93 H +ATOM 1310 HB2 ALA A 972 4.025 -11.154 5.594 1.00 66.93 H +ATOM 1311 HB3 ALA A 972 3.695 -9.499 5.094 1.00 66.93 H +ATOM 1312 N SER A 973 0.184 -10.522 3.129 1.00 59.44 N +ATOM 1313 CA SER A 973 -0.932 -9.741 2.593 1.00 57.90 C +ATOM 1314 C SER A 973 -2.075 -10.655 2.119 1.00 59.01 C +ATOM 1315 O SER A 973 -1.921 -11.876 2.086 1.00 59.49 O +ATOM 1316 CB SER A 973 -0.403 -8.798 1.481 1.00 60.76 C +ATOM 1317 OG SER A 973 0.026 -9.508 0.334 1.00 68.97 O +ATOM 1318 H SER A 973 0.267 -11.466 2.774 1.00 59.44 H +ATOM 1319 HA SER A 973 -1.339 -9.130 3.402 1.00 57.90 H +ATOM 1320 HB3 SER A 973 0.421 -8.183 1.842 1.00 60.76 H +ATOM 1321 HB2 SER A 973 -1.186 -8.105 1.171 1.00 60.76 H +ATOM 1322 HG SER A 973 0.794 -10.035 0.572 1.00 68.97 H +ATOM 1323 N LEU A 974 -3.205 -10.033 1.747 1.00 52.28 N +ATOM 1324 CA LEU A 974 -4.302 -10.697 1.044 1.00 50.34 C +ATOM 1325 C LEU A 974 -4.106 -10.533 -0.466 1.00 50.70 C +ATOM 1326 O LEU A 974 -3.776 -9.438 -0.918 1.00 49.90 O +ATOM 1327 CB LEU A 974 -5.652 -10.057 1.444 1.00 50.33 C +ATOM 1328 CG LEU A 974 -6.133 -10.385 2.872 1.00 55.89 C +ATOM 1329 CD1 LEU A 974 -7.390 -9.560 3.225 1.00 55.99 C +ATOM 1330 CD2 LEU A 974 -6.349 -11.900 3.087 1.00 57.89 C +ATOM 1331 H LEU A 974 -3.270 -9.028 1.815 1.00 52.28 H +ATOM 1332 HA LEU A 974 -4.317 -11.761 1.282 1.00 50.34 H +ATOM 1333 HB3 LEU A 974 -6.429 -10.378 0.746 1.00 50.33 H +ATOM 1334 HB2 LEU A 974 -5.580 -8.974 1.322 1.00 50.33 H +ATOM 1335 HG LEU A 974 -5.348 -10.068 3.560 1.00 55.89 H +ATOM 1336 HD11 LEU A 974 -7.239 -9.004 4.151 1.00 55.99 H +ATOM 1337 HD12 LEU A 974 -7.635 -8.832 2.451 1.00 55.99 H +ATOM 1338 HD13 LEU A 974 -8.277 -10.179 3.359 1.00 55.99 H +ATOM 1339 HD21 LEU A 974 -7.274 -12.124 3.617 1.00 57.89 H +ATOM 1340 HD22 LEU A 974 -6.384 -12.447 2.144 1.00 57.89 H +ATOM 1341 HD23 LEU A 974 -5.535 -12.324 3.676 1.00 57.89 H +ATOM 1342 N GLN A 975 -4.395 -11.603 -1.216 1.00 44.54 N +ATOM 1343 CA GLN A 975 -4.655 -11.549 -2.651 1.00 42.17 C +ATOM 1344 C GLN A 975 -6.158 -11.329 -2.878 1.00 43.56 C +ATOM 1345 O GLN A 975 -6.971 -11.919 -2.168 1.00 42.93 O +ATOM 1346 CB GLN A 975 -4.191 -12.855 -3.311 1.00 43.83 C +ATOM 1347 CG GLN A 975 -2.665 -12.973 -3.441 1.00 59.19 C +ATOM 1348 CD GLN A 975 -2.252 -14.354 -3.950 1.00 77.91 C +ATOM 1349 OE1 GLN A 975 -1.888 -14.512 -5.113 1.00 74.64 O +ATOM 1350 NE2 GLN A 975 -2.324 -15.365 -3.082 1.00 71.32 N +ATOM 1351 H GLN A 975 -4.643 -12.473 -0.760 1.00 44.54 H +ATOM 1352 HA GLN A 975 -4.101 -10.725 -3.104 1.00 42.17 H +ATOM 1353 HB3 GLN A 975 -4.625 -12.926 -4.306 1.00 43.83 H +ATOM 1354 HB2 GLN A 975 -4.582 -13.695 -2.742 1.00 43.83 H +ATOM 1355 HG3 GLN A 975 -2.186 -12.784 -2.484 1.00 59.19 H +ATOM 1356 HG2 GLN A 975 -2.291 -12.209 -4.121 1.00 59.19 H +ATOM 1357 HE22 GLN A 975 -2.096 -16.302 -3.374 1.00 71.32 H +ATOM 1358 HE21 GLN A 975 -2.627 -15.202 -2.132 1.00 71.32 H +ATOM 1359 N LEU A 976 -6.488 -10.492 -3.868 1.00 37.72 N +ATOM 1360 CA LEU A 976 -7.847 -10.131 -4.255 1.00 36.76 C +ATOM 1361 C LEU A 976 -8.327 -11.093 -5.350 1.00 38.66 C +ATOM 1362 O LEU A 976 -7.956 -10.919 -6.512 1.00 37.25 O +ATOM 1363 CB LEU A 976 -7.819 -8.656 -4.717 1.00 36.56 C +ATOM 1364 CG LEU A 976 -9.143 -8.055 -5.237 1.00 41.61 C +ATOM 1365 CD1 LEU A 976 -10.288 -8.184 -4.216 1.00 43.42 C +ATOM 1366 CD2 LEU A 976 -8.926 -6.598 -5.699 1.00 42.85 C +ATOM 1367 H LEU A 976 -5.752 -10.099 -4.441 1.00 37.72 H +ATOM 1368 HA LEU A 976 -8.510 -10.216 -3.392 1.00 36.76 H +ATOM 1369 HB3 LEU A 976 -7.085 -8.565 -5.513 1.00 36.56 H +ATOM 1370 HB2 LEU A 976 -7.445 -8.039 -3.900 1.00 36.56 H +ATOM 1371 HG LEU A 976 -9.442 -8.613 -6.124 1.00 41.61 H +ATOM 1372 HD11 LEU A 976 -10.930 -7.303 -4.187 1.00 43.42 H +ATOM 1373 HD12 LEU A 976 -10.920 -9.035 -4.469 1.00 43.42 H +ATOM 1374 HD13 LEU A 976 -9.917 -8.343 -3.204 1.00 43.42 H +ATOM 1375 HD21 LEU A 976 -9.526 -5.885 -5.134 1.00 42.85 H +ATOM 1376 HD22 LEU A 976 -7.888 -6.282 -5.594 1.00 42.85 H +ATOM 1377 HD23 LEU A 976 -9.185 -6.482 -6.752 1.00 42.85 H +ATOM 1378 N VAL A 977 -9.134 -12.091 -4.958 1.00 35.03 N +ATOM 1379 CA VAL A 977 -9.722 -13.059 -5.882 1.00 34.91 C +ATOM 1380 C VAL A 977 -10.993 -12.447 -6.502 1.00 38.85 C +ATOM 1381 O VAL A 977 -11.896 -12.025 -5.778 1.00 39.08 O +ATOM 1382 CB VAL A 977 -10.085 -14.406 -5.191 1.00 39.71 C +ATOM 1383 CG1 VAL A 977 -10.564 -15.484 -6.188 1.00 39.45 C +ATOM 1384 CG2 VAL A 977 -8.900 -14.967 -4.381 1.00 39.89 C +ATOM 1385 H VAL A 977 -9.424 -12.162 -3.993 1.00 35.03 H +ATOM 1386 HA VAL A 977 -9.005 -13.279 -6.676 1.00 34.91 H +ATOM 1387 HB VAL A 977 -10.902 -14.237 -4.489 1.00 39.71 H +ATOM 1388 HG11 VAL A 977 -10.841 -16.401 -5.668 1.00 39.45 H +ATOM 1389 HG12 VAL A 977 -11.429 -15.174 -6.770 1.00 39.45 H +ATOM 1390 HG13 VAL A 977 -9.779 -15.739 -6.898 1.00 39.45 H +ATOM 1391 HG21 VAL A 977 -9.153 -15.924 -3.927 1.00 39.89 H +ATOM 1392 HG22 VAL A 977 -8.024 -15.122 -5.011 1.00 39.89 H +ATOM 1393 HG23 VAL A 977 -8.610 -14.298 -3.573 1.00 39.89 H +ATOM 1394 N MET A 978 -11.015 -12.404 -7.839 1.00 34.03 N +ATOM 1395 CA MET A 978 -12.113 -11.896 -8.660 1.00 34.32 C +ATOM 1396 C MET A 978 -12.538 -12.993 -9.643 1.00 36.69 C +ATOM 1397 O MET A 978 -11.818 -13.978 -9.822 1.00 35.63 O +ATOM 1398 CB MET A 978 -11.644 -10.647 -9.443 1.00 36.81 C +ATOM 1399 CG MET A 978 -10.999 -9.544 -8.586 1.00 41.50 C +ATOM 1400 SD MET A 978 -10.358 -8.128 -9.522 1.00 45.78 S +ATOM 1401 CE MET A 978 -8.942 -8.902 -10.352 1.00 42.96 C +ATOM 1402 H MET A 978 -10.221 -12.753 -8.360 1.00 34.03 H +ATOM 1403 HA MET A 978 -12.972 -11.635 -8.040 1.00 34.32 H +ATOM 1404 HB3 MET A 978 -12.500 -10.218 -9.964 1.00 36.81 H +ATOM 1405 HB2 MET A 978 -10.949 -10.945 -10.226 1.00 36.81 H +ATOM 1406 HG3 MET A 978 -10.167 -9.942 -8.007 1.00 41.50 H +ATOM 1407 HG2 MET A 978 -11.729 -9.178 -7.865 1.00 41.50 H +ATOM 1408 HE1 MET A 978 -8.326 -8.141 -10.832 1.00 42.96 H +ATOM 1409 HE2 MET A 978 -8.328 -9.444 -9.634 1.00 42.96 H +ATOM 1410 HE3 MET A 978 -9.276 -9.600 -11.120 1.00 42.96 H +ATOM 1411 N GLU A 979 -13.692 -12.793 -10.297 1.00 33.63 N +ATOM 1412 CA GLU A 979 -14.132 -13.639 -11.407 1.00 33.95 C +ATOM 1413 C GLU A 979 -13.224 -13.450 -12.637 1.00 35.56 C +ATOM 1414 O GLU A 979 -12.741 -12.343 -12.884 1.00 32.73 O +ATOM 1415 CB GLU A 979 -15.611 -13.341 -11.735 1.00 36.17 C +ATOM 1416 CG GLU A 979 -15.895 -11.927 -12.301 1.00 42.68 C +ATOM 1417 CD GLU A 979 -17.362 -11.631 -12.644 1.00 58.73 C +ATOM 1418 OE1 GLU A 979 -18.206 -12.554 -12.607 1.00 57.48 O +ATOM 1419 OE2 GLU A 979 -17.624 -10.444 -12.930 1.00 43.43 O1- +ATOM 1420 H GLU A 979 -14.250 -11.971 -10.107 1.00 33.63 H +ATOM 1421 HA GLU A 979 -14.064 -14.680 -11.082 1.00 33.95 H +ATOM 1422 HB3 GLU A 979 -16.208 -13.495 -10.835 1.00 36.17 H +ATOM 1423 HB2 GLU A 979 -15.958 -14.090 -12.449 1.00 36.17 H +ATOM 1424 HG3 GLU A 979 -15.329 -11.770 -13.218 1.00 42.68 H +ATOM 1425 HG2 GLU A 979 -15.547 -11.175 -11.591 1.00 42.68 H +ATOM 1426 N TYR A 980 -13.046 -14.537 -13.401 1.00 33.04 N +ATOM 1427 CA TYR A 980 -12.435 -14.501 -14.725 1.00 34.05 C +ATOM 1428 C TYR A 980 -13.483 -14.026 -15.745 1.00 39.90 C +ATOM 1429 O TYR A 980 -14.472 -14.726 -15.958 1.00 41.17 O +ATOM 1430 CB TYR A 980 -11.868 -15.895 -15.054 1.00 36.60 C +ATOM 1431 CG TYR A 980 -11.332 -16.062 -16.464 1.00 38.89 C +ATOM 1432 CD1 TYR A 980 -10.181 -15.355 -16.870 1.00 40.20 C +ATOM 1433 CD2 TYR A 980 -11.982 -16.925 -17.372 1.00 40.57 C +ATOM 1434 CE1 TYR A 980 -9.674 -15.525 -18.172 1.00 41.79 C +ATOM 1435 CE2 TYR A 980 -11.480 -17.085 -18.677 1.00 41.35 C +ATOM 1436 CZ TYR A 980 -10.325 -16.386 -19.077 1.00 46.65 C +ATOM 1437 OH TYR A 980 -9.838 -16.543 -20.341 1.00 46.21 O +ATOM 1438 H TYR A 980 -13.471 -15.414 -13.135 1.00 33.04 H +ATOM 1439 HA TYR A 980 -11.599 -13.798 -14.714 1.00 34.05 H +ATOM 1440 HB3 TYR A 980 -12.642 -16.648 -14.893 1.00 36.60 H +ATOM 1441 HB2 TYR A 980 -11.066 -16.137 -14.355 1.00 36.60 H +ATOM 1442 HD1 TYR A 980 -9.678 -14.693 -16.181 1.00 40.20 H +ATOM 1443 HD2 TYR A 980 -12.868 -17.466 -17.073 1.00 40.57 H +ATOM 1444 HE1 TYR A 980 -8.783 -14.995 -18.472 1.00 41.79 H +ATOM 1445 HE2 TYR A 980 -11.986 -17.745 -19.366 1.00 41.35 H +ATOM 1446 HH TYR A 980 -10.419 -17.063 -20.902 1.00 46.21 H +ATOM 1447 N VAL A 981 -13.243 -12.844 -16.331 1.00 35.70 N +ATOM 1448 CA VAL A 981 -14.105 -12.203 -17.322 1.00 35.13 C +ATOM 1449 C VAL A 981 -13.580 -12.610 -18.729 1.00 39.95 C +ATOM 1450 O VAL A 981 -12.511 -12.123 -19.104 1.00 40.49 O +ATOM 1451 CB VAL A 981 -14.061 -10.658 -17.131 1.00 37.53 C +ATOM 1452 CG1 VAL A 981 -14.865 -9.900 -18.194 1.00 37.76 C +ATOM 1453 CG2 VAL A 981 -14.577 -10.251 -15.736 1.00 36.89 C +ATOM 1454 H VAL A 981 -12.403 -12.336 -16.094 1.00 35.70 H +ATOM 1455 HA VAL A 981 -15.141 -12.487 -17.157 1.00 35.13 H +ATOM 1456 HB VAL A 981 -13.027 -10.316 -17.194 1.00 37.53 H +ATOM 1457 HG11 VAL A 981 -15.030 -8.860 -17.916 1.00 37.76 H +ATOM 1458 HG12 VAL A 981 -14.337 -9.900 -19.144 1.00 37.76 H +ATOM 1459 HG13 VAL A 981 -15.848 -10.347 -18.332 1.00 37.76 H +ATOM 1460 HG21 VAL A 981 -14.545 -9.169 -15.601 1.00 36.89 H +ATOM 1461 HG22 VAL A 981 -15.608 -10.571 -15.585 1.00 36.89 H +ATOM 1462 HG23 VAL A 981 -13.974 -10.689 -14.942 1.00 36.89 H +ATOM 1463 N PRO A 982 -14.241 -13.581 -19.416 1.00 37.29 N +ATOM 1464 CA PRO A 982 -13.592 -14.428 -20.446 1.00 36.67 C +ATOM 1465 C PRO A 982 -12.871 -13.788 -21.645 1.00 38.06 C +ATOM 1466 O PRO A 982 -11.842 -14.330 -22.047 1.00 37.41 O +ATOM 1467 CB PRO A 982 -14.705 -15.369 -20.926 1.00 39.18 C +ATOM 1468 CG PRO A 982 -15.606 -15.513 -19.720 1.00 44.96 C +ATOM 1469 CD PRO A 982 -15.576 -14.120 -19.111 1.00 40.09 C +ATOM 1470 HA PRO A 982 -12.855 -15.022 -19.904 1.00 36.67 H +ATOM 1471 HB3 PRO A 982 -14.326 -16.330 -21.276 1.00 39.18 H +ATOM 1472 HB2 PRO A 982 -15.269 -14.915 -21.745 1.00 39.18 H +ATOM 1473 HG3 PRO A 982 -15.167 -16.226 -19.021 1.00 44.96 H +ATOM 1474 HG2 PRO A 982 -16.612 -15.855 -19.966 1.00 44.96 H +ATOM 1475 HD2 PRO A 982 -16.322 -13.488 -19.589 1.00 40.09 H +ATOM 1476 HD3 PRO A 982 -15.833 -14.200 -18.058 1.00 40.09 H +ATOM 1477 N LEU A 983 -13.410 -12.695 -22.212 1.00 33.36 N +ATOM 1478 CA LEU A 983 -12.867 -12.076 -23.431 1.00 31.91 C +ATOM 1479 C LEU A 983 -11.838 -10.960 -23.155 1.00 34.62 C +ATOM 1480 O LEU A 983 -11.266 -10.441 -24.114 1.00 34.03 O +ATOM 1481 CB LEU A 983 -14.023 -11.600 -24.346 1.00 31.79 C +ATOM 1482 CG LEU A 983 -14.935 -12.735 -24.868 1.00 36.75 C +ATOM 1483 CD1 LEU A 983 -16.149 -12.165 -25.617 1.00 37.07 C +ATOM 1484 CD2 LEU A 983 -14.182 -13.760 -25.739 1.00 39.07 C +ATOM 1485 H LEU A 983 -14.253 -12.283 -21.835 1.00 33.36 H +ATOM 1486 HA LEU A 983 -12.308 -12.827 -23.990 1.00 31.91 H +ATOM 1487 HB3 LEU A 983 -13.617 -11.066 -25.205 1.00 31.79 H +ATOM 1488 HB2 LEU A 983 -14.631 -10.871 -23.818 1.00 31.79 H +ATOM 1489 HG LEU A 983 -15.336 -13.264 -24.002 1.00 36.75 H +ATOM 1490 HD11 LEU A 983 -16.944 -12.908 -25.684 1.00 37.07 H +ATOM 1491 HD12 LEU A 983 -16.559 -11.295 -25.106 1.00 37.07 H +ATOM 1492 HD13 LEU A 983 -15.890 -11.865 -26.633 1.00 37.07 H +ATOM 1493 HD21 LEU A 983 -14.730 -14.004 -26.649 1.00 39.07 H +ATOM 1494 HD22 LEU A 983 -13.202 -13.396 -26.048 1.00 39.07 H +ATOM 1495 HD23 LEU A 983 -14.030 -14.692 -25.194 1.00 39.07 H +ATOM 1496 N GLY A 984 -11.577 -10.645 -21.872 1.00 30.54 N +ATOM 1497 CA GLY A 984 -10.542 -9.702 -21.438 1.00 29.44 C +ATOM 1498 C GLY A 984 -10.893 -8.247 -21.772 1.00 30.46 C +ATOM 1499 O GLY A 984 -12.035 -7.935 -22.104 1.00 29.51 O +ATOM 1500 H GLY A 984 -12.090 -11.120 -21.142 1.00 30.54 H +ATOM 1501 HA3 GLY A 984 -9.590 -9.962 -21.901 1.00 29.44 H +ATOM 1502 HA2 GLY A 984 -10.415 -9.792 -20.359 1.00 29.44 H +ATOM 1503 N SER A 985 -9.900 -7.349 -21.647 1.00 25.72 N +ATOM 1504 CA SER A 985 -10.058 -5.906 -21.855 1.00 25.55 C +ATOM 1505 C SER A 985 -10.449 -5.533 -23.295 1.00 28.85 C +ATOM 1506 O SER A 985 -10.017 -6.199 -24.235 1.00 26.31 O +ATOM 1507 CB SER A 985 -8.804 -5.158 -21.361 1.00 29.24 C +ATOM 1508 OG SER A 985 -7.724 -5.184 -22.273 1.00 35.45 O +ATOM 1509 H SER A 985 -8.976 -7.668 -21.385 1.00 25.72 H +ATOM 1510 HA SER A 985 -10.867 -5.593 -21.205 1.00 25.55 H +ATOM 1511 HB3 SER A 985 -8.479 -5.544 -20.395 1.00 29.24 H +ATOM 1512 HB2 SER A 985 -9.060 -4.111 -21.202 1.00 29.24 H +ATOM 1513 HG SER A 985 -7.369 -6.078 -22.315 1.00 35.45 H +ATOM 1514 N LEU A 986 -11.219 -4.440 -23.432 1.00 27.52 N +ATOM 1515 CA LEU A 986 -11.584 -3.835 -24.717 1.00 27.90 C +ATOM 1516 C LEU A 986 -10.369 -3.303 -25.499 1.00 31.20 C +ATOM 1517 O LEU A 986 -10.426 -3.281 -26.727 1.00 30.54 O +ATOM 1518 CB LEU A 986 -12.621 -2.712 -24.492 1.00 27.75 C +ATOM 1519 CG LEU A 986 -14.045 -3.208 -24.157 1.00 32.92 C +ATOM 1520 CD1 LEU A 986 -14.956 -2.019 -23.808 1.00 33.36 C +ATOM 1521 CD2 LEU A 986 -14.667 -4.058 -25.284 1.00 36.70 C +ATOM 1522 H LEU A 986 -11.542 -3.953 -22.605 1.00 27.52 H +ATOM 1523 HA LEU A 986 -12.030 -4.614 -25.334 1.00 27.90 H +ATOM 1524 HB3 LEU A 986 -12.688 -2.084 -25.381 1.00 27.75 H +ATOM 1525 HB2 LEU A 986 -12.263 -2.052 -23.700 1.00 27.75 H +ATOM 1526 HG LEU A 986 -13.980 -3.829 -23.262 1.00 32.92 H +ATOM 1527 HD11 LEU A 986 -15.724 -2.314 -23.100 1.00 33.36 H +ATOM 1528 HD12 LEU A 986 -14.399 -1.202 -23.350 1.00 33.36 H +ATOM 1529 HD13 LEU A 986 -15.463 -1.625 -24.690 1.00 33.36 H +ATOM 1530 HD21 LEU A 986 -15.731 -3.859 -25.406 1.00 36.70 H +ATOM 1531 HD22 LEU A 986 -14.192 -3.868 -26.245 1.00 36.70 H +ATOM 1532 HD23 LEU A 986 -14.561 -5.121 -25.075 1.00 36.70 H +ATOM 1533 N ARG A 987 -9.286 -2.929 -24.793 1.00 29.06 N +ATOM 1534 CA ARG A 987 -8.017 -2.516 -25.394 1.00 29.96 C +ATOM 1535 C ARG A 987 -7.291 -3.652 -26.137 1.00 34.81 C +ATOM 1536 O ARG A 987 -6.680 -3.387 -27.172 1.00 34.10 O +ATOM 1537 CB ARG A 987 -7.130 -1.836 -24.336 1.00 32.11 C +ATOM 1538 CG ARG A 987 -5.888 -1.139 -24.920 1.00 46.98 C +ATOM 1539 CD ARG A 987 -5.085 -0.392 -23.849 1.00 59.29 C +ATOM 1540 NE ARG A 987 -3.827 0.162 -24.375 1.00 65.62 N +ATOM 1541 CZ ARG A 987 -2.647 -0.473 -24.496 1.00 80.85 C +ATOM 1542 NH1 ARG A 987 -1.601 0.204 -24.984 1.00 71.30 N +ATOM 1543 NH2 ARG A 987 -2.483 -1.757 -24.139 1.00 64.23 N1+ +ATOM 1544 H ARG A 987 -9.312 -2.973 -23.784 1.00 29.06 H +ATOM 1545 HA ARG A 987 -8.262 -1.763 -26.133 1.00 29.96 H +ATOM 1546 HB3 ARG A 987 -6.823 -2.568 -23.588 1.00 32.11 H +ATOM 1547 HB2 ARG A 987 -7.722 -1.088 -23.808 1.00 32.11 H +ATOM 1548 HG3 ARG A 987 -6.268 -0.398 -25.626 1.00 46.98 H +ATOM 1549 HG2 ARG A 987 -5.251 -1.807 -25.500 1.00 46.98 H +ATOM 1550 HD3 ARG A 987 -4.953 -0.979 -22.940 1.00 59.29 H +ATOM 1551 HD2 ARG A 987 -5.653 0.492 -23.566 1.00 59.29 H +ATOM 1552 HE ARG A 987 -3.886 1.115 -24.706 1.00 65.62 H +ATOM 1553 HH12 ARG A 987 -0.701 -0.246 -25.082 1.00 71.30 H +ATOM 1554 HH11 ARG A 987 -1.705 1.173 -25.259 1.00 71.30 H +ATOM 1555 HH22 ARG A 987 -1.576 -2.198 -24.220 1.00 64.23 H +ATOM 1556 HH21 ARG A 987 -3.272 -2.303 -23.824 1.00 64.23 H +ATOM 1557 N ASP A 988 -7.393 -4.883 -25.612 1.00 32.33 N +ATOM 1558 CA ASP A 988 -6.818 -6.091 -26.208 1.00 32.03 C +ATOM 1559 C ASP A 988 -7.773 -6.753 -27.216 1.00 34.79 C +ATOM 1560 O ASP A 988 -7.292 -7.360 -28.172 1.00 33.45 O +ATOM 1561 CB ASP A 988 -6.383 -7.129 -25.141 1.00 34.09 C +ATOM 1562 CG ASP A 988 -5.386 -6.633 -24.076 1.00 50.64 C +ATOM 1563 OD1 ASP A 988 -4.621 -5.682 -24.352 1.00 52.94 O +ATOM 1564 OD2 ASP A 988 -5.324 -7.306 -23.023 1.00 55.56 O1- +ATOM 1565 H ASP A 988 -7.905 -5.013 -24.750 1.00 32.33 H +ATOM 1566 HA ASP A 988 -5.926 -5.807 -26.770 1.00 32.03 H +ATOM 1567 HB3 ASP A 988 -5.929 -7.992 -25.631 1.00 34.09 H +ATOM 1568 HB2 ASP A 988 -7.271 -7.493 -24.620 1.00 34.09 H +ATOM 1569 N TYR A 989 -9.092 -6.640 -26.993 1.00 30.87 N +ATOM 1570 CA TYR A 989 -10.115 -7.301 -27.799 1.00 30.93 C +ATOM 1571 C TYR A 989 -10.388 -6.577 -29.130 1.00 31.61 C +ATOM 1572 O TYR A 989 -10.312 -7.223 -30.174 1.00 30.88 O +ATOM 1573 CB TYR A 989 -11.391 -7.498 -26.954 1.00 32.58 C +ATOM 1574 CG TYR A 989 -12.492 -8.296 -27.630 1.00 35.88 C +ATOM 1575 CD1 TYR A 989 -12.518 -9.702 -27.516 1.00 38.76 C +ATOM 1576 CD2 TYR A 989 -13.493 -7.638 -28.372 1.00 37.33 C +ATOM 1577 CE1 TYR A 989 -13.542 -10.443 -28.137 1.00 41.81 C +ATOM 1578 CE2 TYR A 989 -14.514 -8.378 -28.996 1.00 39.43 C +ATOM 1579 CZ TYR A 989 -14.541 -9.782 -28.878 1.00 47.08 C +ATOM 1580 OH TYR A 989 -15.532 -10.501 -29.479 1.00 54.57 O +ATOM 1581 H TYR A 989 -9.417 -6.150 -26.170 1.00 30.87 H +ATOM 1582 HA TYR A 989 -9.748 -8.300 -28.046 1.00 30.93 H +ATOM 1583 HB3 TYR A 989 -11.794 -6.531 -26.652 1.00 32.58 H +ATOM 1584 HB2 TYR A 989 -11.134 -8.012 -26.026 1.00 32.58 H +ATOM 1585 HD1 TYR A 989 -11.755 -10.216 -26.949 1.00 38.76 H +ATOM 1586 HD2 TYR A 989 -13.476 -6.563 -28.464 1.00 37.33 H +ATOM 1587 HE1 TYR A 989 -13.559 -11.519 -28.045 1.00 41.81 H +ATOM 1588 HE2 TYR A 989 -15.272 -7.863 -29.563 1.00 39.43 H +ATOM 1589 HH TYR A 989 -16.158 -9.956 -29.961 1.00 54.57 H +ATOM 1590 N LEU A 990 -10.706 -5.269 -29.079 1.00 26.64 N +ATOM 1591 CA LEU A 990 -11.169 -4.493 -30.238 1.00 26.55 C +ATOM 1592 C LEU A 990 -10.208 -4.338 -31.443 1.00 32.26 C +ATOM 1593 O LEU A 990 -10.730 -4.254 -32.554 1.00 32.40 O +ATOM 1594 CB LEU A 990 -11.721 -3.111 -29.816 1.00 25.29 C +ATOM 1595 CG LEU A 990 -12.967 -3.137 -28.906 1.00 28.64 C +ATOM 1596 CD1 LEU A 990 -13.282 -1.724 -28.386 1.00 28.39 C +ATOM 1597 CD2 LEU A 990 -14.197 -3.752 -29.604 1.00 27.70 C +ATOM 1598 H LEU A 990 -10.708 -4.785 -28.191 1.00 26.64 H +ATOM 1599 HA LEU A 990 -12.009 -5.067 -30.634 1.00 26.55 H +ATOM 1600 HB3 LEU A 990 -11.971 -2.532 -30.706 1.00 25.29 H +ATOM 1601 HB2 LEU A 990 -10.926 -2.554 -29.318 1.00 25.29 H +ATOM 1602 HG LEU A 990 -12.740 -3.756 -28.038 1.00 28.64 H +ATOM 1603 HD11 LEU A 990 -14.289 -1.658 -27.974 1.00 28.39 H +ATOM 1604 HD12 LEU A 990 -12.591 -1.441 -27.593 1.00 28.39 H +ATOM 1605 HD13 LEU A 990 -13.197 -0.978 -29.176 1.00 28.39 H +ATOM 1606 HD21 LEU A 990 -15.056 -3.083 -29.591 1.00 27.70 H +ATOM 1607 HD22 LEU A 990 -14.006 -3.989 -30.651 1.00 27.70 H +ATOM 1608 HD23 LEU A 990 -14.506 -4.670 -29.108 1.00 27.70 H +ATOM 1609 N PRO A 991 -8.862 -4.368 -31.272 1.00 29.17 N +ATOM 1610 CA PRO A 991 -7.934 -4.390 -32.422 1.00 30.32 C +ATOM 1611 C PRO A 991 -7.982 -5.660 -33.292 1.00 37.04 C +ATOM 1612 O PRO A 991 -7.685 -5.568 -34.482 1.00 39.83 O +ATOM 1613 CB PRO A 991 -6.545 -4.175 -31.796 1.00 31.53 C +ATOM 1614 CG PRO A 991 -6.828 -3.468 -30.483 1.00 34.07 C +ATOM 1615 CD PRO A 991 -8.127 -4.120 -30.032 1.00 29.12 C +ATOM 1616 HA PRO A 991 -8.172 -3.530 -33.048 1.00 30.32 H +ATOM 1617 HB3 PRO A 991 -5.880 -3.597 -32.438 1.00 31.53 H +ATOM 1618 HB2 PRO A 991 -6.059 -5.130 -31.592 1.00 31.53 H +ATOM 1619 HG3 PRO A 991 -6.998 -2.407 -30.671 1.00 34.07 H +ATOM 1620 HG2 PRO A 991 -6.017 -3.559 -29.761 1.00 34.07 H +ATOM 1621 HD2 PRO A 991 -7.914 -5.074 -29.554 1.00 29.12 H +ATOM 1622 HD3 PRO A 991 -8.663 -3.490 -29.323 1.00 29.12 H +ATOM 1623 N ARG A 992 -8.364 -6.801 -32.693 1.00 33.12 N +ATOM 1624 CA ARG A 992 -8.473 -8.101 -33.362 1.00 35.22 C +ATOM 1625 C ARG A 992 -9.923 -8.477 -33.721 1.00 42.35 C +ATOM 1626 O ARG A 992 -10.101 -9.442 -34.464 1.00 43.35 O +ATOM 1627 CB ARG A 992 -7.847 -9.181 -32.452 1.00 36.79 C +ATOM 1628 CG ARG A 992 -6.321 -9.042 -32.266 1.00 49.00 C +ATOM 1629 CD ARG A 992 -5.895 -8.581 -30.862 1.00 65.39 C +ATOM 1630 NE ARG A 992 -4.429 -8.630 -30.709 1.00 83.52 N +ATOM 1631 CZ ARG A 992 -3.697 -8.245 -29.646 1.00101.34 C +ATOM 1632 NH1 ARG A 992 -4.252 -7.730 -28.539 1.00 87.97 N +ATOM 1633 NH2 ARG A 992 -2.366 -8.382 -29.694 1.00 90.05 N1+ +ATOM 1634 H ARG A 992 -8.610 -6.788 -31.713 1.00 33.12 H +ATOM 1635 HA ARG A 992 -7.920 -8.089 -34.303 1.00 35.22 H +ATOM 1636 HB3 ARG A 992 -8.028 -10.163 -32.891 1.00 36.79 H +ATOM 1637 HB2 ARG A 992 -8.353 -9.200 -31.486 1.00 36.79 H +ATOM 1638 HG3 ARG A 992 -5.962 -8.307 -32.988 1.00 49.00 H +ATOM 1639 HG2 ARG A 992 -5.815 -9.970 -32.534 1.00 49.00 H +ATOM 1640 HD3 ARG A 992 -6.407 -9.141 -30.079 1.00 65.39 H +ATOM 1641 HD2 ARG A 992 -6.177 -7.534 -30.743 1.00 65.39 H +ATOM 1642 HE ARG A 992 -3.934 -9.003 -31.505 1.00 83.52 H +ATOM 1643 HH12 ARG A 992 -3.684 -7.448 -27.753 1.00 87.97 H +ATOM 1644 HH11 ARG A 992 -5.259 -7.626 -28.485 1.00 87.97 H +ATOM 1645 HH22 ARG A 992 -1.795 -8.104 -28.909 1.00 90.05 H +ATOM 1646 HH21 ARG A 992 -1.920 -8.767 -30.514 1.00 90.05 H +ATOM 1647 N HIS A 993 -10.920 -7.742 -33.199 1.00 39.31 N +ATOM 1648 CA HIS A 993 -12.343 -8.029 -33.380 1.00 40.02 C +ATOM 1649 C HIS A 993 -13.064 -6.735 -33.771 1.00 44.39 C +ATOM 1650 O HIS A 993 -13.235 -5.856 -32.926 1.00 42.90 O +ATOM 1651 CB HIS A 993 -12.933 -8.636 -32.087 1.00 40.24 C +ATOM 1652 CG HIS A 993 -12.280 -9.913 -31.615 1.00 43.95 C +ATOM 1653 ND1 HIS A 993 -11.178 -9.921 -30.777 1.00 44.82 N +ATOM 1654 CD2 HIS A 993 -12.584 -11.239 -31.832 1.00 46.86 C +ATOM 1655 CE1 HIS A 993 -10.862 -11.196 -30.543 1.00 45.15 C +ATOM 1656 NE2 HIS A 993 -11.674 -12.053 -31.151 1.00 46.64 N +ATOM 1657 H HIS A 993 -10.700 -6.953 -32.607 1.00 39.31 H +ATOM 1658 HA HIS A 993 -12.488 -8.755 -34.182 1.00 40.02 H +ATOM 1659 HB3 HIS A 993 -13.998 -8.834 -32.223 1.00 40.24 H +ATOM 1660 HB2 HIS A 993 -12.864 -7.911 -31.275 1.00 40.24 H +ATOM 1661 HD1 HIS A 993 -10.706 -9.101 -30.417 1.00 44.82 H +ATOM 1662 HD2 HIS A 993 -13.381 -11.668 -32.421 1.00 46.86 H +ATOM 1663 HE1 HIS A 993 -10.035 -11.499 -29.918 1.00 45.15 H +ATOM 1664 N SER A 994 -13.470 -6.644 -35.048 1.00 43.61 N +ATOM 1665 CA SER A 994 -14.209 -5.516 -35.617 1.00 44.09 C +ATOM 1666 C SER A 994 -15.687 -5.527 -35.171 1.00 48.55 C +ATOM 1667 O SER A 994 -16.525 -6.165 -35.809 1.00 49.91 O +ATOM 1668 CB SER A 994 -14.007 -5.502 -37.150 1.00 50.40 C +ATOM 1669 OG SER A 994 -14.571 -6.626 -37.802 1.00 64.99 O +ATOM 1670 H SER A 994 -13.279 -7.408 -35.685 1.00 43.61 H +ATOM 1671 HA SER A 994 -13.757 -4.597 -35.238 1.00 44.09 H +ATOM 1672 HB3 SER A 994 -12.944 -5.455 -37.390 1.00 50.40 H +ATOM 1673 HB2 SER A 994 -14.458 -4.603 -37.573 1.00 50.40 H +ATOM 1674 HG SER A 994 -15.515 -6.632 -37.619 1.00 64.99 H +ATOM 1675 N ILE A 995 -15.965 -4.828 -34.059 1.00 42.04 N +ATOM 1676 CA ILE A 995 -17.296 -4.714 -33.464 1.00 40.91 C +ATOM 1677 C ILE A 995 -18.064 -3.520 -34.068 1.00 43.90 C +ATOM 1678 O ILE A 995 -17.480 -2.455 -34.267 1.00 43.46 O +ATOM 1679 CB ILE A 995 -17.192 -4.556 -31.916 1.00 42.36 C +ATOM 1680 CG1 ILE A 995 -16.536 -5.790 -31.248 1.00 42.65 C +ATOM 1681 CG2 ILE A 995 -18.529 -4.242 -31.218 1.00 41.71 C +ATOM 1682 CD1 ILE A 995 -17.228 -7.139 -31.513 1.00 43.19 C +ATOM 1683 H ILE A 995 -15.219 -4.349 -33.575 1.00 42.04 H +ATOM 1684 HA ILE A 995 -17.863 -5.619 -33.689 1.00 40.91 H +ATOM 1685 HB ILE A 995 -16.532 -3.711 -31.714 1.00 42.36 H +ATOM 1686 HG13 ILE A 995 -16.475 -5.629 -30.172 1.00 42.65 H +ATOM 1687 HG12 ILE A 995 -15.501 -5.868 -31.578 1.00 42.65 H +ATOM 1688 HG21 ILE A 995 -18.434 -4.276 -30.134 1.00 41.71 H +ATOM 1689 HG22 ILE A 995 -18.899 -3.250 -31.464 1.00 41.71 H +ATOM 1690 HG23 ILE A 995 -19.292 -4.958 -31.512 1.00 41.71 H +ATOM 1691 HD11 ILE A 995 -16.639 -7.748 -32.199 1.00 43.19 H +ATOM 1692 HD12 ILE A 995 -17.348 -7.704 -30.589 1.00 43.19 H +ATOM 1693 HD13 ILE A 995 -18.221 -7.025 -31.946 1.00 43.19 H +ATOM 1694 N GLY A 996 -19.363 -3.733 -34.347 1.00 39.60 N +ATOM 1695 CA GLY A 996 -20.252 -2.755 -34.979 1.00 39.64 C +ATOM 1696 C GLY A 996 -20.596 -1.588 -34.040 1.00 40.81 C +ATOM 1697 O GLY A 996 -20.520 -1.711 -32.818 1.00 40.20 O +ATOM 1698 H GLY A 996 -19.764 -4.635 -34.139 1.00 39.60 H +ATOM 1699 HA3 GLY A 996 -21.173 -3.256 -35.273 1.00 39.64 H +ATOM 1700 HA2 GLY A 996 -19.788 -2.377 -35.892 1.00 39.64 H +ATOM 1701 N LEU A 997 -20.997 -0.458 -34.647 1.00 36.29 N +ATOM 1702 CA LEU A 997 -21.277 0.836 -34.014 1.00 34.21 C +ATOM 1703 C LEU A 997 -22.273 0.785 -32.840 1.00 36.59 C +ATOM 1704 O LEU A 997 -21.980 1.361 -31.794 1.00 34.53 O +ATOM 1705 CB LEU A 997 -21.711 1.829 -35.121 1.00 34.53 C +ATOM 1706 CG LEU A 997 -22.124 3.249 -34.665 1.00 38.00 C +ATOM 1707 CD1 LEU A 997 -21.037 3.947 -33.824 1.00 36.32 C +ATOM 1708 CD2 LEU A 997 -22.558 4.106 -35.869 1.00 39.98 C +ATOM 1709 H LEU A 997 -21.051 -0.455 -35.657 1.00 36.29 H +ATOM 1710 HA LEU A 997 -20.326 1.179 -33.603 1.00 34.21 H +ATOM 1711 HB3 LEU A 997 -22.545 1.391 -35.671 1.00 34.53 H +ATOM 1712 HB2 LEU A 997 -20.897 1.921 -35.842 1.00 34.53 H +ATOM 1713 HG LEU A 997 -23.015 3.149 -34.047 1.00 38.00 H +ATOM 1714 HD11 LEU A 997 -20.949 5.005 -34.060 1.00 36.32 H +ATOM 1715 HD12 LEU A 997 -21.263 3.882 -32.760 1.00 36.32 H +ATOM 1716 HD13 LEU A 997 -20.056 3.499 -33.980 1.00 36.32 H +ATOM 1717 HD21 LEU A 997 -23.419 4.725 -35.614 1.00 39.98 H +ATOM 1718 HD22 LEU A 997 -21.763 4.769 -36.208 1.00 39.98 H +ATOM 1719 HD23 LEU A 997 -22.845 3.494 -36.724 1.00 39.98 H +ATOM 1720 N ALA A 998 -23.409 0.089 -33.016 1.00 34.25 N +ATOM 1721 CA ALA A 998 -24.444 -0.055 -31.989 1.00 34.26 C +ATOM 1722 C ALA A 998 -23.979 -0.830 -30.750 1.00 36.18 C +ATOM 1723 O ALA A 998 -24.385 -0.484 -29.643 1.00 35.22 O +ATOM 1724 CB ALA A 998 -25.666 -0.747 -32.595 1.00 36.52 C +ATOM 1725 H ALA A 998 -23.583 -0.370 -33.900 1.00 34.25 H +ATOM 1726 HA ALA A 998 -24.741 0.949 -31.677 1.00 34.26 H +ATOM 1727 HB1 ALA A 998 -26.532 -0.659 -31.938 1.00 36.52 H +ATOM 1728 HB2 ALA A 998 -25.920 -0.291 -33.546 1.00 36.52 H +ATOM 1729 HB3 ALA A 998 -25.492 -1.807 -32.778 1.00 36.52 H +ATOM 1730 N GLN A 999 -23.130 -1.847 -30.960 1.00 32.90 N +ATOM 1731 CA GLN A 999 -22.559 -2.689 -29.914 1.00 31.66 C +ATOM 1732 C GLN A 999 -21.446 -1.975 -29.116 1.00 31.83 C +ATOM 1733 O GLN A 999 -21.293 -2.274 -27.934 1.00 31.42 O +ATOM 1734 CB GLN A 999 -22.134 -4.016 -30.571 1.00 33.78 C +ATOM 1735 CG GLN A 999 -21.621 -5.106 -29.611 1.00 53.37 C +ATOM 1736 CD GLN A 999 -21.398 -6.443 -30.329 1.00 79.04 C +ATOM 1737 OE1 GLN A 999 -22.211 -6.864 -31.150 1.00 77.41 O +ATOM 1738 NE2 GLN A 999 -20.304 -7.132 -30.005 1.00 70.04 N +ATOM 1739 H GLN A 999 -22.847 -2.066 -31.906 1.00 32.90 H +ATOM 1740 HA GLN A 999 -23.358 -2.921 -29.208 1.00 31.66 H +ATOM 1741 HB3 GLN A 999 -21.389 -3.822 -31.342 1.00 33.78 H +ATOM 1742 HB2 GLN A 999 -23.006 -4.407 -31.098 1.00 33.78 H +ATOM 1743 HG3 GLN A 999 -22.345 -5.266 -28.811 1.00 53.37 H +ATOM 1744 HG2 GLN A 999 -20.695 -4.784 -29.133 1.00 53.37 H +ATOM 1745 HE22 GLN A 999 -20.123 -8.026 -30.439 1.00 70.04 H +ATOM 1746 HE21 GLN A 999 -19.667 -6.780 -29.305 1.00 70.04 H +ATOM 1747 N LEU A1000 -20.751 -0.997 -29.732 1.00 27.73 N +ATOM 1748 CA LEU A1000 -19.837 -0.069 -29.050 1.00 27.15 C +ATOM 1749 C LEU A1000 -20.595 0.953 -28.181 1.00 30.03 C +ATOM 1750 O LEU A1000 -20.124 1.276 -27.092 1.00 28.40 O +ATOM 1751 CB LEU A1000 -18.945 0.674 -30.074 1.00 27.39 C +ATOM 1752 CG LEU A1000 -17.991 -0.227 -30.886 1.00 31.72 C +ATOM 1753 CD1 LEU A1000 -17.371 0.546 -32.070 1.00 31.24 C +ATOM 1754 CD2 LEU A1000 -16.934 -0.917 -29.997 1.00 32.46 C +ATOM 1755 H LEU A1000 -20.916 -0.817 -30.713 1.00 27.73 H +ATOM 1756 HA LEU A1000 -19.200 -0.650 -28.383 1.00 27.15 H +ATOM 1757 HB3 LEU A1000 -18.351 1.434 -29.562 1.00 27.39 H +ATOM 1758 HB2 LEU A1000 -19.586 1.222 -30.765 1.00 27.39 H +ATOM 1759 HG LEU A1000 -18.585 -1.019 -31.332 1.00 31.72 H +ATOM 1760 HD11 LEU A1000 -16.292 0.426 -32.140 1.00 31.24 H +ATOM 1761 HD12 LEU A1000 -17.786 0.194 -33.015 1.00 31.24 H +ATOM 1762 HD13 LEU A1000 -17.569 1.617 -32.011 1.00 31.24 H +ATOM 1763 HD21 LEU A1000 -15.920 -0.822 -30.385 1.00 32.46 H +ATOM 1764 HD22 LEU A1000 -16.925 -0.518 -28.983 1.00 32.46 H +ATOM 1765 HD23 LEU A1000 -17.146 -1.982 -29.914 1.00 32.46 H +ATOM 1766 N LEU A1001 -21.763 1.420 -28.659 1.00 27.18 N +ATOM 1767 CA LEU A1001 -22.668 2.317 -27.931 1.00 26.38 C +ATOM 1768 C LEU A1001 -23.415 1.608 -26.786 1.00 30.80 C +ATOM 1769 O LEU A1001 -23.803 2.280 -25.831 1.00 31.19 O +ATOM 1770 CB LEU A1001 -23.664 2.964 -28.916 1.00 26.55 C +ATOM 1771 CG LEU A1001 -23.009 3.940 -29.919 1.00 30.43 C +ATOM 1772 CD1 LEU A1001 -23.960 4.224 -31.098 1.00 31.54 C +ATOM 1773 CD2 LEU A1001 -22.500 5.228 -29.235 1.00 29.53 C +ATOM 1774 H LEU A1001 -22.074 1.125 -29.576 1.00 27.18 H +ATOM 1775 HA LEU A1001 -22.066 3.104 -27.475 1.00 26.38 H +ATOM 1776 HB3 LEU A1001 -24.448 3.493 -28.371 1.00 26.55 H +ATOM 1777 HB2 LEU A1001 -24.174 2.171 -29.464 1.00 26.55 H +ATOM 1778 HG LEU A1001 -22.132 3.458 -30.347 1.00 30.43 H +ATOM 1779 HD11 LEU A1001 -23.986 5.276 -31.382 1.00 31.54 H +ATOM 1780 HD12 LEU A1001 -23.649 3.668 -31.980 1.00 31.54 H +ATOM 1781 HD13 LEU A1001 -24.984 3.918 -30.880 1.00 31.54 H +ATOM 1782 HD21 LEU A1001 -22.846 6.137 -29.725 1.00 29.53 H +ATOM 1783 HD22 LEU A1001 -22.816 5.291 -28.193 1.00 29.53 H +ATOM 1784 HD23 LEU A1001 -21.410 5.261 -29.241 1.00 29.53 H +ATOM 1785 N LEU A1002 -23.566 0.274 -26.876 1.00 28.48 N +ATOM 1786 CA LEU A1002 -24.071 -0.573 -25.798 1.00 29.15 C +ATOM 1787 C LEU A1002 -23.034 -0.720 -24.674 1.00 32.78 C +ATOM 1788 O LEU A1002 -23.419 -0.645 -23.512 1.00 33.09 O +ATOM 1789 CB LEU A1002 -24.495 -1.945 -26.361 1.00 30.13 C +ATOM 1790 CG LEU A1002 -25.243 -2.859 -25.364 1.00 35.32 C +ATOM 1791 CD1 LEU A1002 -26.559 -2.231 -24.853 1.00 35.94 C +ATOM 1792 CD2 LEU A1002 -25.461 -4.257 -25.970 1.00 37.39 C +ATOM 1793 H LEU A1002 -23.251 -0.204 -27.709 1.00 28.48 H +ATOM 1794 HA LEU A1002 -24.950 -0.077 -25.383 1.00 29.15 H +ATOM 1795 HB3 LEU A1002 -23.607 -2.464 -26.722 1.00 30.13 H +ATOM 1796 HB2 LEU A1002 -25.123 -1.797 -27.238 1.00 30.13 H +ATOM 1797 HG LEU A1002 -24.597 -3.010 -24.498 1.00 35.32 H +ATOM 1798 HD11 LEU A1002 -27.382 -2.945 -24.829 1.00 35.94 H +ATOM 1799 HD12 LEU A1002 -26.434 -1.855 -23.837 1.00 35.94 H +ATOM 1800 HD13 LEU A1002 -26.882 -1.394 -25.473 1.00 35.94 H +ATOM 1801 HD21 LEU A1002 -25.178 -5.038 -25.263 1.00 37.39 H +ATOM 1802 HD22 LEU A1002 -26.499 -4.429 -26.254 1.00 37.39 H +ATOM 1803 HD23 LEU A1002 -24.861 -4.403 -26.868 1.00 37.39 H +ATOM 1804 N PHE A1003 -21.743 -0.871 -25.023 1.00 28.23 N +ATOM 1805 CA PHE A1003 -20.641 -0.882 -24.054 1.00 28.18 C +ATOM 1806 C PHE A1003 -20.492 0.469 -23.336 1.00 29.97 C +ATOM 1807 O PHE A1003 -20.248 0.473 -22.133 1.00 28.15 O +ATOM 1808 CB PHE A1003 -19.312 -1.272 -24.735 1.00 29.26 C +ATOM 1809 CG PHE A1003 -19.273 -2.605 -25.466 1.00 30.64 C +ATOM 1810 CD1 PHE A1003 -20.024 -3.718 -25.024 1.00 35.83 C +ATOM 1811 CD2 PHE A1003 -18.349 -2.783 -26.518 1.00 32.41 C +ATOM 1812 CE1 PHE A1003 -19.919 -4.932 -25.687 1.00 37.36 C +ATOM 1813 CE2 PHE A1003 -18.254 -4.007 -27.165 1.00 35.63 C +ATOM 1814 CZ PHE A1003 -19.051 -5.071 -26.763 1.00 35.58 C +ATOM 1815 H PHE A1003 -21.488 -0.949 -25.998 1.00 28.23 H +ATOM 1816 HA PHE A1003 -20.872 -1.624 -23.287 1.00 28.18 H +ATOM 1817 HB3 PHE A1003 -18.513 -1.280 -23.993 1.00 29.26 H +ATOM 1818 HB2 PHE A1003 -19.040 -0.498 -25.453 1.00 29.26 H +ATOM 1819 HD1 PHE A1003 -20.697 -3.642 -24.184 1.00 35.83 H +ATOM 1820 HD2 PHE A1003 -17.720 -1.964 -26.835 1.00 32.41 H +ATOM 1821 HE1 PHE A1003 -20.509 -5.774 -25.354 1.00 37.36 H +ATOM 1822 HE2 PHE A1003 -17.555 -4.132 -27.978 1.00 35.63 H +ATOM 1823 HZ PHE A1003 -18.975 -6.020 -27.272 1.00 35.58 H +ATOM 1824 N ALA A1004 -20.705 1.578 -24.067 1.00 26.49 N +ATOM 1825 CA ALA A1004 -20.726 2.944 -23.542 1.00 26.36 C +ATOM 1826 C ALA A1004 -21.860 3.187 -22.532 1.00 28.13 C +ATOM 1827 O ALA A1004 -21.618 3.810 -21.500 1.00 27.39 O +ATOM 1828 CB ALA A1004 -20.837 3.926 -24.715 1.00 27.23 C +ATOM 1829 H ALA A1004 -20.890 1.484 -25.057 1.00 26.49 H +ATOM 1830 HA ALA A1004 -19.773 3.115 -23.041 1.00 26.36 H +ATOM 1831 HB1 ALA A1004 -20.637 4.947 -24.390 1.00 27.23 H +ATOM 1832 HB2 ALA A1004 -20.122 3.678 -25.500 1.00 27.23 H +ATOM 1833 HB3 ALA A1004 -21.829 3.918 -25.164 1.00 27.23 H +ATOM 1834 N GLN A1005 -23.060 2.661 -22.839 1.00 24.98 N +ATOM 1835 CA GLN A1005 -24.241 2.670 -21.976 1.00 26.13 C +ATOM 1836 C GLN A1005 -24.005 1.880 -20.676 1.00 30.14 C +ATOM 1837 O GLN A1005 -24.287 2.400 -19.601 1.00 29.23 O +ATOM 1838 CB GLN A1005 -25.433 2.097 -22.770 1.00 27.37 C +ATOM 1839 CG GLN A1005 -26.787 2.123 -22.034 1.00 34.59 C +ATOM 1840 CD GLN A1005 -27.753 1.102 -22.634 1.00 45.52 C +ATOM 1841 OE1 GLN A1005 -28.014 1.121 -23.835 1.00 37.97 O +ATOM 1842 NE2 GLN A1005 -28.296 0.216 -21.798 1.00 40.39 N +ATOM 1843 H GLN A1005 -23.170 2.180 -23.722 1.00 24.98 H +ATOM 1844 HA GLN A1005 -24.463 3.706 -21.713 1.00 26.13 H +ATOM 1845 HB3 GLN A1005 -25.200 1.069 -23.046 1.00 27.37 H +ATOM 1846 HB2 GLN A1005 -25.542 2.624 -23.717 1.00 27.37 H +ATOM 1847 HG3 GLN A1005 -27.223 3.120 -22.095 1.00 34.59 H +ATOM 1848 HG2 GLN A1005 -26.674 1.906 -20.973 1.00 34.59 H +ATOM 1849 HE22 GLN A1005 -28.941 -0.481 -22.142 1.00 40.39 H +ATOM 1850 HE21 GLN A1005 -28.027 0.204 -20.821 1.00 40.39 H +ATOM 1851 N GLN A1006 -23.477 0.652 -20.811 1.00 27.56 N +ATOM 1852 CA GLN A1006 -23.173 -0.270 -19.716 1.00 27.14 C +ATOM 1853 C GLN A1006 -22.072 0.236 -18.768 1.00 28.50 C +ATOM 1854 O GLN A1006 -22.194 0.035 -17.560 1.00 29.35 O +ATOM 1855 CB GLN A1006 -22.838 -1.652 -20.304 1.00 28.20 C +ATOM 1856 CG GLN A1006 -24.071 -2.360 -20.908 1.00 30.44 C +ATOM 1857 CD GLN A1006 -23.732 -3.689 -21.587 1.00 43.69 C +ATOM 1858 OE1 GLN A1006 -22.570 -4.021 -21.806 1.00 40.01 O +ATOM 1859 NE2 GLN A1006 -24.762 -4.459 -21.939 1.00 39.19 N +ATOM 1860 H GLN A1006 -23.289 0.300 -21.741 1.00 27.56 H +ATOM 1861 HA GLN A1006 -24.079 -0.372 -19.117 1.00 27.14 H +ATOM 1862 HB3 GLN A1006 -22.408 -2.289 -19.530 1.00 28.20 H +ATOM 1863 HB2 GLN A1006 -22.063 -1.537 -21.063 1.00 28.20 H +ATOM 1864 HG3 GLN A1006 -24.572 -1.725 -21.635 1.00 30.44 H +ATOM 1865 HG2 GLN A1006 -24.815 -2.535 -20.135 1.00 30.44 H +ATOM 1866 HE22 GLN A1006 -24.602 -5.353 -22.387 1.00 39.19 H +ATOM 1867 HE21 GLN A1006 -25.716 -4.155 -21.777 1.00 39.19 H +ATOM 1868 N ILE A1007 -21.062 0.943 -19.312 1.00 24.53 N +ATOM 1869 CA ILE A1007 -20.069 1.692 -18.536 1.00 23.52 C +ATOM 1870 C ILE A1007 -20.727 2.816 -17.713 1.00 26.94 C +ATOM 1871 O ILE A1007 -20.405 2.941 -16.536 1.00 25.88 O +ATOM 1872 CB ILE A1007 -18.931 2.286 -19.427 1.00 26.23 C +ATOM 1873 CG1 ILE A1007 -18.024 1.167 -19.988 1.00 26.44 C +ATOM 1874 CG2 ILE A1007 -18.040 3.356 -18.749 1.00 26.63 C +ATOM 1875 CD1 ILE A1007 -17.291 1.555 -21.285 1.00 29.19 C +ATOM 1876 H ILE A1007 -21.013 1.046 -20.317 1.00 24.53 H +ATOM 1877 HA ILE A1007 -19.614 0.992 -17.831 1.00 23.52 H +ATOM 1878 HB ILE A1007 -19.417 2.769 -20.276 1.00 26.23 H +ATOM 1879 HG13 ILE A1007 -18.608 0.270 -20.180 1.00 26.44 H +ATOM 1880 HG12 ILE A1007 -17.298 0.870 -19.230 1.00 26.44 H +ATOM 1881 HG21 ILE A1007 -17.216 3.653 -19.397 1.00 26.63 H +ATOM 1882 HG22 ILE A1007 -18.590 4.267 -18.511 1.00 26.63 H +ATOM 1883 HG23 ILE A1007 -17.606 2.974 -17.825 1.00 26.63 H +ATOM 1884 HD11 ILE A1007 -17.143 0.685 -21.925 1.00 29.19 H +ATOM 1885 HD12 ILE A1007 -17.847 2.290 -21.866 1.00 29.19 H +ATOM 1886 HD13 ILE A1007 -16.313 1.980 -21.071 1.00 29.19 H +ATOM 1887 N CYS A1008 -21.665 3.570 -18.316 1.00 24.96 N +ATOM 1888 CA CYS A1008 -22.405 4.643 -17.644 1.00 26.23 C +ATOM 1889 C CYS A1008 -23.328 4.144 -16.518 1.00 28.78 C +ATOM 1890 O CYS A1008 -23.468 4.853 -15.526 1.00 27.82 O +ATOM 1891 CB CYS A1008 -23.199 5.533 -18.619 1.00 27.44 C +ATOM 1892 SG CYS A1008 -22.060 6.457 -19.678 1.00 31.30 S +ATOM 1893 H CYS A1008 -21.894 3.406 -19.288 1.00 24.96 H +ATOM 1894 HA CYS A1008 -21.653 5.263 -17.158 1.00 26.23 H +ATOM 1895 HB3 CYS A1008 -23.802 6.261 -18.076 1.00 27.44 H +ATOM 1896 HB2 CYS A1008 -23.879 4.950 -19.240 1.00 27.44 H +ATOM 1897 HG CYS A1008 -21.658 5.407 -20.404 1.00 31.30 H +ATOM 1898 N GLU A1009 -23.905 2.938 -16.664 1.00 27.13 N +ATOM 1899 CA GLU A1009 -24.712 2.274 -15.636 1.00 27.79 C +ATOM 1900 C GLU A1009 -23.884 1.789 -14.430 1.00 31.65 C +ATOM 1901 O GLU A1009 -24.361 1.902 -13.301 1.00 32.67 O +ATOM 1902 CB GLU A1009 -25.530 1.130 -16.269 1.00 29.33 C +ATOM 1903 CG GLU A1009 -26.650 1.632 -17.202 1.00 35.16 C +ATOM 1904 CD GLU A1009 -27.432 0.501 -17.874 1.00 58.21 C +ATOM 1905 OE1 GLU A1009 -26.942 -0.003 -18.909 1.00 48.70 O +ATOM 1906 OE2 GLU A1009 -28.529 0.175 -17.369 1.00 60.77 O1- +ATOM 1907 H GLU A1009 -23.769 2.425 -17.524 1.00 27.13 H +ATOM 1908 HA GLU A1009 -25.420 3.006 -15.244 1.00 27.79 H +ATOM 1909 HB3 GLU A1009 -25.961 0.497 -15.492 1.00 29.33 H +ATOM 1910 HB2 GLU A1009 -24.857 0.492 -16.843 1.00 29.33 H +ATOM 1911 HG3 GLU A1009 -26.235 2.264 -17.984 1.00 35.16 H +ATOM 1912 HG2 GLU A1009 -27.341 2.262 -16.641 1.00 35.16 H +ATOM 1913 N GLY A1010 -22.657 1.295 -14.679 1.00 27.84 N +ATOM 1914 CA GLY A1010 -21.732 0.852 -13.634 1.00 27.29 C +ATOM 1915 C GLY A1010 -21.077 2.043 -12.915 1.00 30.56 C +ATOM 1916 O GLY A1010 -20.854 1.969 -11.707 1.00 30.70 O +ATOM 1917 H GLY A1010 -22.337 1.226 -15.636 1.00 27.84 H +ATOM 1918 HA3 GLY A1010 -20.956 0.239 -14.093 1.00 27.29 H +ATOM 1919 HA2 GLY A1010 -22.247 0.220 -12.909 1.00 27.29 H +ATOM 1920 N MET A1011 -20.798 3.140 -13.643 1.00 27.80 N +ATOM 1921 CA MET A1011 -20.230 4.381 -13.113 1.00 26.42 C +ATOM 1922 C MET A1011 -21.251 5.243 -12.348 1.00 31.30 C +ATOM 1923 O MET A1011 -20.854 5.901 -11.387 1.00 31.07 O +ATOM 1924 CB MET A1011 -19.591 5.196 -14.253 1.00 27.40 C +ATOM 1925 CG MET A1011 -18.266 4.634 -14.804 1.00 29.13 C +ATOM 1926 SD MET A1011 -16.888 4.453 -13.634 1.00 32.16 S +ATOM 1927 CE MET A1011 -16.919 6.084 -12.860 1.00 29.76 C +ATOM 1928 H MET A1011 -20.981 3.129 -14.638 1.00 27.80 H +ATOM 1929 HA MET A1011 -19.451 4.119 -12.397 1.00 26.42 H +ATOM 1930 HB3 MET A1011 -19.416 6.218 -13.918 1.00 27.40 H +ATOM 1931 HB2 MET A1011 -20.304 5.291 -15.073 1.00 27.40 H +ATOM 1932 HG3 MET A1011 -17.929 5.278 -15.615 1.00 29.13 H +ATOM 1933 HG2 MET A1011 -18.424 3.657 -15.250 1.00 29.13 H +ATOM 1934 HE1 MET A1011 -15.990 6.273 -12.328 1.00 29.76 H +ATOM 1935 HE2 MET A1011 -17.055 6.852 -13.618 1.00 29.76 H +ATOM 1936 HE3 MET A1011 -17.742 6.148 -12.148 1.00 29.76 H +ATOM 1937 N ALA A1012 -22.535 5.211 -12.749 1.00 27.75 N +ATOM 1938 CA ALA A1012 -23.634 5.849 -12.016 1.00 28.69 C +ATOM 1939 C ALA A1012 -23.888 5.180 -10.659 1.00 34.11 C +ATOM 1940 O ALA A1012 -24.101 5.891 -9.678 1.00 34.50 O +ATOM 1941 CB ALA A1012 -24.917 5.843 -12.856 1.00 29.26 C +ATOM 1942 H ALA A1012 -22.793 4.685 -13.573 1.00 27.75 H +ATOM 1943 HA ALA A1012 -23.360 6.890 -11.829 1.00 28.69 H +ATOM 1944 HB1 ALA A1012 -25.767 6.222 -12.287 1.00 29.26 H +ATOM 1945 HB2 ALA A1012 -24.815 6.478 -13.734 1.00 29.26 H +ATOM 1946 HB3 ALA A1012 -25.167 4.837 -13.194 1.00 29.26 H +ATOM 1947 N TYR A1013 -23.802 3.837 -10.621 1.00 31.58 N +ATOM 1948 CA TYR A1013 -23.833 3.052 -9.389 1.00 32.97 C +ATOM 1949 C TYR A1013 -22.647 3.367 -8.458 1.00 36.19 C +ATOM 1950 O TYR A1013 -22.873 3.547 -7.265 1.00 37.27 O +ATOM 1951 CB TYR A1013 -23.952 1.546 -9.717 1.00 34.46 C +ATOM 1952 CG TYR A1013 -23.724 0.624 -8.528 1.00 37.28 C +ATOM 1953 CD1 TYR A1013 -24.733 0.447 -7.560 1.00 41.29 C +ATOM 1954 CD2 TYR A1013 -22.475 -0.004 -8.357 1.00 37.10 C +ATOM 1955 CE1 TYR A1013 -24.484 -0.335 -6.415 1.00 41.87 C +ATOM 1956 CE2 TYR A1013 -22.228 -0.795 -7.220 1.00 38.57 C +ATOM 1957 CZ TYR A1013 -23.227 -0.947 -6.240 1.00 45.11 C +ATOM 1958 OH TYR A1013 -22.971 -1.682 -5.119 1.00 46.37 O +ATOM 1959 H TYR A1013 -23.632 3.324 -11.475 1.00 31.58 H +ATOM 1960 HA TYR A1013 -24.744 3.336 -8.858 1.00 32.97 H +ATOM 1961 HB3 TYR A1013 -23.229 1.281 -10.489 1.00 34.46 H +ATOM 1962 HB2 TYR A1013 -24.932 1.339 -10.149 1.00 34.46 H +ATOM 1963 HD1 TYR A1013 -25.691 0.933 -7.679 1.00 41.29 H +ATOM 1964 HD2 TYR A1013 -21.699 0.134 -9.093 1.00 37.10 H +ATOM 1965 HE1 TYR A1013 -25.254 -0.453 -5.668 1.00 41.87 H +ATOM 1966 HE2 TYR A1013 -21.271 -1.279 -7.103 1.00 38.57 H +ATOM 1967 HH TYR A1013 -23.715 -1.718 -4.512 1.00 46.37 H +ATOM 1968 N LEU A1014 -21.426 3.458 -9.016 1.00 29.93 N +ATOM 1969 CA LEU A1014 -20.195 3.785 -8.288 1.00 29.88 C +ATOM 1970 C LEU A1014 -20.270 5.149 -7.570 1.00 33.60 C +ATOM 1971 O LEU A1014 -19.846 5.249 -6.419 1.00 34.49 O +ATOM 1972 CB LEU A1014 -19.001 3.715 -9.269 1.00 29.28 C +ATOM 1973 CG LEU A1014 -17.604 3.885 -8.634 1.00 33.67 C +ATOM 1974 CD1 LEU A1014 -17.247 2.688 -7.739 1.00 34.68 C +ATOM 1975 CD2 LEU A1014 -16.526 4.121 -9.705 1.00 34.91 C +ATOM 1976 H LEU A1014 -21.321 3.285 -10.007 1.00 29.93 H +ATOM 1977 HA LEU A1014 -20.068 3.014 -7.526 1.00 29.88 H +ATOM 1978 HB3 LEU A1014 -19.131 4.492 -10.023 1.00 29.28 H +ATOM 1979 HB2 LEU A1014 -19.028 2.770 -9.814 1.00 29.28 H +ATOM 1980 HG LEU A1014 -17.600 4.778 -8.012 1.00 33.67 H +ATOM 1981 HD11 LEU A1014 -16.188 2.679 -7.476 1.00 34.68 H +ATOM 1982 HD12 LEU A1014 -17.808 2.711 -6.806 1.00 34.68 H +ATOM 1983 HD13 LEU A1014 -17.477 1.744 -8.233 1.00 34.68 H +ATOM 1984 HD21 LEU A1014 -15.644 3.497 -9.557 1.00 34.91 H +ATOM 1985 HD22 LEU A1014 -16.898 3.915 -10.707 1.00 34.91 H +ATOM 1986 HD23 LEU A1014 -16.193 5.159 -9.688 1.00 34.91 H +ATOM 1987 N HIS A1015 -20.849 6.150 -8.253 1.00 30.39 N +ATOM 1988 CA HIS A1015 -21.057 7.508 -7.748 1.00 30.40 C +ATOM 1989 C HIS A1015 -22.203 7.615 -6.730 1.00 37.10 C +ATOM 1990 O HIS A1015 -22.134 8.480 -5.858 1.00 37.94 O +ATOM 1991 CB HIS A1015 -21.294 8.459 -8.934 1.00 29.83 C +ATOM 1992 CG HIS A1015 -20.101 8.684 -9.828 1.00 31.72 C +ATOM 1993 ND1 HIS A1015 -20.082 9.715 -10.769 1.00 32.83 N +ATOM 1994 CD2 HIS A1015 -18.898 8.007 -9.891 1.00 32.40 C +ATOM 1995 CE1 HIS A1015 -18.890 9.629 -11.339 1.00 31.99 C +ATOM 1996 NE2 HIS A1015 -18.143 8.644 -10.852 1.00 31.94 N +ATOM 1997 H HIS A1015 -21.169 5.978 -9.197 1.00 30.39 H +ATOM 1998 HA HIS A1015 -20.152 7.828 -7.229 1.00 30.40 H +ATOM 1999 HB3 HIS A1015 -21.608 9.438 -8.569 1.00 29.83 H +ATOM 2000 HB2 HIS A1015 -22.112 8.089 -9.554 1.00 29.83 H +ATOM 2001 HD2 HIS A1015 -18.524 7.155 -9.345 1.00 32.40 H +ATOM 2002 HE1 HIS A1015 -18.573 10.275 -12.138 1.00 31.99 H +ATOM 2003 HE2 HIS A1015 -17.190 8.424 -11.119 1.00 31.94 H +ATOM 2004 N ALA A1016 -23.211 6.730 -6.834 1.00 34.33 N +ATOM 2005 CA ALA A1016 -24.292 6.585 -5.856 1.00 35.70 C +ATOM 2006 C ALA A1016 -23.821 5.922 -4.546 1.00 40.39 C +ATOM 2007 O ALA A1016 -24.360 6.244 -3.489 1.00 42.00 O +ATOM 2008 CB ALA A1016 -25.451 5.800 -6.489 1.00 36.70 C +ATOM 2009 H ALA A1016 -23.210 6.064 -7.594 1.00 34.33 H +ATOM 2010 HA ALA A1016 -24.662 7.581 -5.608 1.00 35.70 H +ATOM 2011 HB1 ALA A1016 -26.291 5.712 -5.799 1.00 36.70 H +ATOM 2012 HB2 ALA A1016 -25.818 6.300 -7.386 1.00 36.70 H +ATOM 2013 HB3 ALA A1016 -25.152 4.791 -6.772 1.00 36.70 H +ATOM 2014 N GLN A1017 -22.787 5.064 -4.635 1.00 37.13 N +ATOM 2015 CA GLN A1017 -22.036 4.512 -3.502 1.00 37.34 C +ATOM 2016 C GLN A1017 -20.962 5.483 -2.955 1.00 40.83 C +ATOM 2017 O GLN A1017 -20.257 5.120 -2.013 1.00 41.85 O +ATOM 2018 CB GLN A1017 -21.413 3.155 -3.915 1.00 37.57 C +ATOM 2019 CG GLN A1017 -22.410 2.027 -4.261 1.00 50.69 C +ATOM 2020 CD GLN A1017 -23.428 1.735 -3.159 1.00 63.42 C +ATOM 2021 OE1 GLN A1017 -23.055 1.428 -2.030 1.00 61.45 O +ATOM 2022 NE2 GLN A1017 -24.719 1.815 -3.487 1.00 53.50 N +ATOM 2023 H GLN A1017 -22.426 4.834 -5.551 1.00 37.13 H +ATOM 2024 HA GLN A1017 -22.727 4.347 -2.674 1.00 37.34 H +ATOM 2025 HB3 GLN A1017 -20.770 2.791 -3.113 1.00 37.57 H +ATOM 2026 HB2 GLN A1017 -20.758 3.304 -4.773 1.00 37.57 H +ATOM 2027 HG3 GLN A1017 -21.859 1.109 -4.466 1.00 50.69 H +ATOM 2028 HG2 GLN A1017 -22.944 2.264 -5.177 1.00 50.69 H +ATOM 2029 HE22 GLN A1017 -25.427 1.631 -2.791 1.00 53.50 H +ATOM 2030 HE21 GLN A1017 -24.995 2.075 -4.422 1.00 53.50 H +ATOM 2031 N HIS A1018 -20.868 6.694 -3.535 1.00 43.65 N +ATOM 2032 CA HIS A1018 -19.987 7.804 -3.159 1.00 42.72 C +ATOM 2033 C HIS A1018 -18.485 7.544 -3.385 1.00 42.39 C +ATOM 2034 O HIS A1018 -17.658 8.063 -2.636 1.00 42.28 O +ATOM 2035 CB HIS A1018 -20.325 8.353 -1.751 1.00 46.64 C +ATOM 2036 CG HIS A1018 -21.690 8.984 -1.654 1.00 52.37 C +ATOM 2037 ND1 HIS A1018 -21.945 10.278 -2.076 1.00 54.35 N +ATOM 2038 CD2 HIS A1018 -22.888 8.509 -1.166 1.00 56.51 C +ATOM 2039 CE1 HIS A1018 -23.236 10.521 -1.839 1.00 55.92 C +ATOM 2040 NE2 HIS A1018 -23.871 9.493 -1.289 1.00 57.64 N +ATOM 2041 H HIS A1018 -21.499 6.901 -4.297 1.00 43.65 H +ATOM 2042 HA HIS A1018 -20.228 8.589 -3.873 1.00 42.72 H +ATOM 2043 HB3 HIS A1018 -19.613 9.122 -1.457 1.00 46.64 H +ATOM 2044 HB2 HIS A1018 -20.245 7.572 -0.994 1.00 46.64 H +ATOM 2045 HD1 HIS A1018 -21.281 10.930 -2.475 1.00 54.35 H +ATOM 2046 HD2 HIS A1018 -23.116 7.542 -0.744 1.00 56.51 H +ATOM 2047 HE1 HIS A1018 -23.715 11.462 -2.067 1.00 55.92 H +ATOM 2048 N TYR A1019 -18.162 6.786 -4.443 1.00 35.47 N +ATOM 2049 CA TYR A1019 -16.796 6.540 -4.899 1.00 33.30 C +ATOM 2050 C TYR A1019 -16.560 7.203 -6.265 1.00 34.14 C +ATOM 2051 O TYR A1019 -17.489 7.334 -7.060 1.00 33.14 O +ATOM 2052 CB TYR A1019 -16.557 5.022 -5.022 1.00 34.28 C +ATOM 2053 CG TYR A1019 -16.661 4.215 -3.739 1.00 38.78 C +ATOM 2054 CD1 TYR A1019 -15.668 4.330 -2.746 1.00 41.85 C +ATOM 2055 CD2 TYR A1019 -17.732 3.318 -3.549 1.00 40.74 C +ATOM 2056 CE1 TYR A1019 -15.753 3.568 -1.566 1.00 44.99 C +ATOM 2057 CE2 TYR A1019 -17.808 2.539 -2.378 1.00 43.80 C +ATOM 2058 CZ TYR A1019 -16.817 2.663 -1.385 1.00 51.67 C +ATOM 2059 OH TYR A1019 -16.885 1.906 -0.251 1.00 54.79 O +ATOM 2060 H TYR A1019 -18.894 6.392 -5.020 1.00 35.47 H +ATOM 2061 HA TYR A1019 -16.081 6.951 -4.188 1.00 33.30 H +ATOM 2062 HB3 TYR A1019 -15.565 4.835 -5.438 1.00 34.28 H +ATOM 2063 HB2 TYR A1019 -17.263 4.613 -5.740 1.00 34.28 H +ATOM 2064 HD1 TYR A1019 -14.835 4.996 -2.893 1.00 41.85 H +ATOM 2065 HD2 TYR A1019 -18.492 3.220 -4.308 1.00 40.74 H +ATOM 2066 HE1 TYR A1019 -14.987 3.663 -0.812 1.00 44.99 H +ATOM 2067 HE2 TYR A1019 -18.625 1.845 -2.245 1.00 43.80 H +ATOM 2068 HH TYR A1019 -16.158 2.067 0.354 1.00 54.79 H +ATOM 2069 N ILE A1020 -15.289 7.536 -6.521 1.00 29.77 N +ATOM 2070 CA ILE A1020 -14.732 7.899 -7.826 1.00 28.07 C +ATOM 2071 C ILE A1020 -13.745 6.798 -8.262 1.00 32.77 C +ATOM 2072 O ILE A1020 -13.145 6.156 -7.399 1.00 34.18 O +ATOM 2073 CB ILE A1020 -13.975 9.261 -7.762 1.00 30.74 C +ATOM 2074 CG1 ILE A1020 -12.981 9.361 -6.573 1.00 31.83 C +ATOM 2075 CG2 ILE A1020 -14.990 10.419 -7.776 1.00 31.74 C +ATOM 2076 CD1 ILE A1020 -12.103 10.614 -6.545 1.00 34.37 C +ATOM 2077 H ILE A1020 -14.600 7.396 -5.793 1.00 29.77 H +ATOM 2078 HA ILE A1020 -15.529 7.954 -8.569 1.00 28.07 H +ATOM 2079 HB ILE A1020 -13.387 9.362 -8.676 1.00 30.74 H +ATOM 2080 HG13 ILE A1020 -12.317 8.498 -6.563 1.00 31.83 H +ATOM 2081 HG12 ILE A1020 -13.528 9.323 -5.635 1.00 31.83 H +ATOM 2082 HG21 ILE A1020 -14.504 11.393 -7.804 1.00 31.74 H +ATOM 2083 HG22 ILE A1020 -15.631 10.362 -8.656 1.00 31.74 H +ATOM 2084 HG23 ILE A1020 -15.638 10.391 -6.901 1.00 31.74 H +ATOM 2085 HD11 ILE A1020 -11.396 10.561 -5.718 1.00 34.37 H +ATOM 2086 HD12 ILE A1020 -11.523 10.701 -7.459 1.00 34.37 H +ATOM 2087 HD13 ILE A1020 -12.688 11.525 -6.418 1.00 34.37 H +ATOM 2088 N HIS A1021 -13.614 6.578 -9.582 1.00 29.57 N +ATOM 2089 CA HIS A1021 -12.786 5.511 -10.155 1.00 28.01 C +ATOM 2090 C HIS A1021 -11.322 5.937 -10.347 1.00 30.31 C +ATOM 2091 O HIS A1021 -10.436 5.175 -9.969 1.00 28.41 O +ATOM 2092 CB HIS A1021 -13.403 5.013 -11.479 1.00 27.19 C +ATOM 2093 CG HIS A1021 -12.853 3.693 -11.959 1.00 29.30 C +ATOM 2094 ND1 HIS A1021 -11.667 3.594 -12.689 1.00 30.35 N +ATOM 2095 CD2 HIS A1021 -13.363 2.425 -11.774 1.00 30.30 C +ATOM 2096 CE1 HIS A1021 -11.504 2.297 -12.912 1.00 29.49 C +ATOM 2097 NE2 HIS A1021 -12.474 1.556 -12.382 1.00 29.77 N +ATOM 2098 H HIS A1021 -14.123 7.159 -10.238 1.00 29.57 H +ATOM 2099 HA HIS A1021 -12.801 4.668 -9.461 1.00 28.01 H +ATOM 2100 HB3 HIS A1021 -13.282 5.753 -12.271 1.00 27.19 H +ATOM 2101 HB2 HIS A1021 -14.474 4.880 -11.356 1.00 27.19 H +ATOM 2102 HD2 HIS A1021 -14.255 2.085 -11.273 1.00 30.30 H +ATOM 2103 HE1 HIS A1021 -10.667 1.883 -13.456 1.00 29.49 H +ATOM 2104 HE2 HIS A1021 -12.538 0.547 -12.425 1.00 29.77 H +ATOM 2105 N ARG A1022 -11.096 7.121 -10.943 1.00 26.88 N +ATOM 2106 CA ARG A1022 -9.784 7.722 -11.235 1.00 26.62 C +ATOM 2107 C ARG A1022 -8.908 6.986 -12.278 1.00 29.84 C +ATOM 2108 O ARG A1022 -7.774 7.416 -12.489 1.00 30.79 O +ATOM 2109 CB ARG A1022 -8.980 7.994 -9.941 1.00 26.30 C +ATOM 2110 CG ARG A1022 -9.678 8.917 -8.919 1.00 34.16 C +ATOM 2111 CD ARG A1022 -8.867 9.205 -7.638 1.00 40.37 C +ATOM 2112 NE ARG A1022 -7.494 9.662 -7.927 1.00 53.37 N +ATOM 2113 CZ ARG A1022 -6.339 9.249 -7.370 1.00 66.01 C +ATOM 2114 NH1 ARG A1022 -6.301 8.376 -6.352 1.00 50.08 N +ATOM 2115 NH2 ARG A1022 -5.186 9.718 -7.861 1.00 58.24 N1+ +ATOM 2116 H ARG A1022 -11.894 7.664 -11.248 1.00 26.88 H +ATOM 2117 HA ARG A1022 -10.003 8.685 -11.691 1.00 26.62 H +ATOM 2118 HB3 ARG A1022 -8.038 8.461 -10.224 1.00 26.30 H +ATOM 2119 HB2 ARG A1022 -8.703 7.055 -9.468 1.00 26.30 H +ATOM 2120 HG3 ARG A1022 -10.571 8.380 -8.599 1.00 34.16 H +ATOM 2121 HG2 ARG A1022 -10.035 9.838 -9.374 1.00 34.16 H +ATOM 2122 HD3 ARG A1022 -8.962 8.416 -6.896 1.00 40.37 H +ATOM 2123 HD2 ARG A1022 -9.304 10.086 -7.170 1.00 40.37 H +ATOM 2124 HE ARG A1022 -7.428 10.323 -8.688 1.00 53.37 H +ATOM 2125 HH12 ARG A1022 -5.420 8.065 -5.971 1.00 50.08 H +ATOM 2126 HH11 ARG A1022 -7.160 7.948 -6.033 1.00 50.08 H +ATOM 2127 HH22 ARG A1022 -4.301 9.402 -7.489 1.00 58.24 H +ATOM 2128 HH21 ARG A1022 -5.185 10.345 -8.654 1.00 58.24 H +ATOM 2129 N ASN A1023 -9.418 5.931 -12.935 1.00 25.28 N +ATOM 2130 CA ASN A1023 -8.672 5.162 -13.934 1.00 24.95 C +ATOM 2131 C ASN A1023 -9.615 4.581 -15.005 1.00 27.49 C +ATOM 2132 O ASN A1023 -9.413 3.447 -15.436 1.00 27.32 O +ATOM 2133 CB ASN A1023 -7.816 4.068 -13.232 1.00 27.86 C +ATOM 2134 CG ASN A1023 -6.588 3.573 -14.014 1.00 46.94 C +ATOM 2135 OD1 ASN A1023 -6.243 4.089 -15.076 1.00 37.71 O +ATOM 2136 ND2 ASN A1023 -5.925 2.544 -13.483 1.00 47.99 N +ATOM 2137 H ASN A1023 -10.358 5.614 -12.735 1.00 25.28 H +ATOM 2138 HA ASN A1023 -8.030 5.821 -14.520 1.00 24.95 H +ATOM 2139 HB3 ASN A1023 -8.437 3.219 -12.941 1.00 27.86 H +ATOM 2140 HB2 ASN A1023 -7.417 4.470 -12.303 1.00 27.86 H +ATOM 2141 HD22 ASN A1023 -5.119 2.161 -13.957 1.00 47.99 H +ATOM 2142 HD21 ASN A1023 -6.237 2.118 -12.622 1.00 47.99 H +ATOM 2143 N LEU A1024 -10.648 5.336 -15.411 1.00 23.70 N +ATOM 2144 CA LEU A1024 -11.619 4.879 -16.405 1.00 23.85 C +ATOM 2145 C LEU A1024 -11.026 4.992 -17.823 1.00 29.77 C +ATOM 2146 O LEU A1024 -10.781 6.099 -18.301 1.00 30.30 O +ATOM 2147 CB LEU A1024 -12.947 5.643 -16.212 1.00 23.60 C +ATOM 2148 CG LEU A1024 -14.133 5.123 -17.053 1.00 28.86 C +ATOM 2149 CD1 LEU A1024 -14.514 3.664 -16.722 1.00 29.18 C +ATOM 2150 CD2 LEU A1024 -15.338 6.057 -16.884 1.00 32.57 C +ATOM 2151 H LEU A1024 -10.782 6.267 -15.035 1.00 23.70 H +ATOM 2152 HA LEU A1024 -11.821 3.825 -16.203 1.00 23.85 H +ATOM 2153 HB3 LEU A1024 -12.786 6.698 -16.431 1.00 23.60 H +ATOM 2154 HB2 LEU A1024 -13.227 5.603 -15.157 1.00 23.60 H +ATOM 2155 HG LEU A1024 -13.855 5.162 -18.107 1.00 28.86 H +ATOM 2156 HD11 LEU A1024 -15.581 3.551 -16.533 1.00 29.18 H +ATOM 2157 HD12 LEU A1024 -14.259 2.998 -17.547 1.00 29.18 H +ATOM 2158 HD13 LEU A1024 -14.004 3.295 -15.832 1.00 29.18 H +ATOM 2159 HD21 LEU A1024 -16.218 5.670 -17.397 1.00 32.57 H +ATOM 2160 HD22 LEU A1024 -15.592 6.194 -15.833 1.00 32.57 H +ATOM 2161 HD23 LEU A1024 -15.118 7.041 -17.292 1.00 32.57 H +ATOM 2162 N ALA A1025 -10.781 3.825 -18.437 1.00 25.59 N +ATOM 2163 CA ALA A1025 -10.140 3.647 -19.741 1.00 24.45 C +ATOM 2164 C ALA A1025 -10.518 2.265 -20.300 1.00 24.35 C +ATOM 2165 O ALA A1025 -10.969 1.410 -19.538 1.00 23.60 O +ATOM 2166 CB ALA A1025 -8.617 3.790 -19.578 1.00 25.60 C +ATOM 2167 H ALA A1025 -11.033 2.965 -17.971 1.00 25.59 H +ATOM 2168 HA ALA A1025 -10.493 4.413 -20.432 1.00 24.45 H +ATOM 2169 HB1 ALA A1025 -8.133 3.871 -20.549 1.00 25.60 H +ATOM 2170 HB2 ALA A1025 -8.354 4.689 -19.019 1.00 25.60 H +ATOM 2171 HB3 ALA A1025 -8.180 2.936 -19.064 1.00 25.60 H +ATOM 2172 N ALA A1026 -10.313 2.052 -21.613 1.00 21.93 N +ATOM 2173 CA ALA A1026 -10.616 0.790 -22.307 1.00 22.59 C +ATOM 2174 C ALA A1026 -9.798 -0.431 -21.830 1.00 27.08 C +ATOM 2175 O ALA A1026 -10.290 -1.554 -21.927 1.00 26.36 O +ATOM 2176 CB ALA A1026 -10.453 0.991 -23.819 1.00 24.44 C +ATOM 2177 H ALA A1026 -9.928 2.793 -22.186 1.00 21.93 H +ATOM 2178 HA ALA A1026 -11.668 0.563 -22.117 1.00 22.59 H +ATOM 2179 HB1 ALA A1026 -10.733 0.090 -24.365 1.00 24.44 H +ATOM 2180 HB2 ALA A1026 -11.089 1.800 -24.179 1.00 24.44 H +ATOM 2181 HB3 ALA A1026 -9.423 1.233 -24.083 1.00 24.44 H +ATOM 2182 N ARG A1027 -8.591 -0.185 -21.289 1.00 25.25 N +ATOM 2183 CA ARG A1027 -7.742 -1.139 -20.565 1.00 25.45 C +ATOM 2184 C ARG A1027 -8.425 -1.710 -19.307 1.00 28.29 C +ATOM 2185 O ARG A1027 -8.223 -2.878 -18.976 1.00 27.42 O +ATOM 2186 CB ARG A1027 -6.432 -0.403 -20.184 1.00 27.95 C +ATOM 2187 CG ARG A1027 -5.435 -1.193 -19.307 1.00 42.70 C +ATOM 2188 CD ARG A1027 -4.162 -0.408 -18.947 1.00 56.67 C +ATOM 2189 NE ARG A1027 -3.234 -0.266 -20.085 1.00 69.04 N +ATOM 2190 CZ ARG A1027 -2.191 0.580 -20.180 1.00 82.45 C +ATOM 2191 NH1 ARG A1027 -1.417 0.527 -21.271 1.00 58.12 N +ATOM 2192 NH2 ARG A1027 -1.893 1.468 -19.218 1.00 78.84 N1+ +ATOM 2193 H ARG A1027 -8.243 0.766 -21.316 1.00 25.25 H +ATOM 2194 HA ARG A1027 -7.506 -1.970 -21.231 1.00 25.45 H +ATOM 2195 HB3 ARG A1027 -6.693 0.509 -19.645 1.00 27.95 H +ATOM 2196 HB2 ARG A1027 -5.932 -0.070 -21.091 1.00 27.95 H +ATOM 2197 HG3 ARG A1027 -5.149 -2.068 -19.890 1.00 42.70 H +ATOM 2198 HG2 ARG A1027 -5.880 -1.580 -18.390 1.00 42.70 H +ATOM 2199 HD3 ARG A1027 -3.675 -0.813 -18.060 1.00 56.67 H +ATOM 2200 HD2 ARG A1027 -4.467 0.608 -18.695 1.00 56.67 H +ATOM 2201 HE ARG A1027 -3.396 -0.904 -20.850 1.00 69.04 H +ATOM 2202 HH12 ARG A1027 -0.649 1.172 -21.381 1.00 58.12 H +ATOM 2203 HH11 ARG A1027 -1.615 -0.134 -22.007 1.00 58.12 H +ATOM 2204 HH22 ARG A1027 -1.107 2.094 -19.316 1.00 78.84 H +ATOM 2205 HH21 ARG A1027 -2.462 1.513 -18.385 1.00 78.84 H +ATOM 2206 N ASN A1028 -9.194 -0.846 -18.632 1.00 25.48 N +ATOM 2207 CA ASN A1028 -9.823 -1.077 -17.334 1.00 25.69 C +ATOM 2208 C ASN A1028 -11.317 -1.429 -17.473 1.00 31.11 C +ATOM 2209 O ASN A1028 -11.999 -1.498 -16.454 1.00 31.65 O +ATOM 2210 CB ASN A1028 -9.602 0.176 -16.449 1.00 25.12 C +ATOM 2211 CG ASN A1028 -8.115 0.495 -16.245 1.00 40.47 C +ATOM 2212 OD1 ASN A1028 -7.402 -0.253 -15.588 1.00 35.79 O +ATOM 2213 ND2 ASN A1028 -7.627 1.597 -16.814 1.00 30.20 N +ATOM 2214 H ASN A1028 -9.333 0.079 -19.016 1.00 25.48 H +ATOM 2215 HA ASN A1028 -9.355 -1.930 -16.841 1.00 25.69 H +ATOM 2216 HB3 ASN A1028 -10.038 0.026 -15.461 1.00 25.12 H +ATOM 2217 HB2 ASN A1028 -10.111 1.042 -16.878 1.00 25.12 H +ATOM 2218 HD22 ASN A1028 -6.658 1.847 -16.685 1.00 30.20 H +ATOM 2219 HD21 ASN A1028 -8.239 2.229 -17.310 1.00 30.20 H +ATOM 2220 N VAL A1029 -11.798 -1.668 -18.706 1.00 26.95 N +ATOM 2221 CA VAL A1029 -13.139 -2.175 -18.986 1.00 26.70 C +ATOM 2222 C VAL A1029 -12.988 -3.520 -19.714 1.00 31.33 C +ATOM 2223 O VAL A1029 -12.373 -3.583 -20.778 1.00 31.48 O +ATOM 2224 CB VAL A1029 -13.976 -1.193 -19.852 1.00 30.65 C +ATOM 2225 CG1 VAL A1029 -15.338 -1.776 -20.277 1.00 31.45 C +ATOM 2226 CG2 VAL A1029 -14.220 0.131 -19.105 1.00 29.49 C +ATOM 2227 H VAL A1029 -11.183 -1.583 -19.503 1.00 26.95 H +ATOM 2228 HA VAL A1029 -13.684 -2.346 -18.056 1.00 26.70 H +ATOM 2229 HB VAL A1029 -13.412 -0.960 -20.757 1.00 30.65 H +ATOM 2230 HG11 VAL A1029 -15.924 -1.049 -20.837 1.00 31.45 H +ATOM 2231 HG12 VAL A1029 -15.230 -2.654 -20.910 1.00 31.45 H +ATOM 2232 HG13 VAL A1029 -15.921 -2.070 -19.403 1.00 31.45 H +ATOM 2233 HG21 VAL A1029 -14.744 0.849 -19.734 1.00 29.49 H +ATOM 2234 HG22 VAL A1029 -14.822 -0.027 -18.209 1.00 29.49 H +ATOM 2235 HG23 VAL A1029 -13.291 0.602 -18.790 1.00 29.49 H +ATOM 2236 N LEU A1030 -13.548 -4.562 -19.088 1.00 29.26 N +ATOM 2237 CA LEU A1030 -13.434 -5.968 -19.450 1.00 29.87 C +ATOM 2238 C LEU A1030 -14.733 -6.447 -20.113 1.00 34.28 C +ATOM 2239 O LEU A1030 -15.816 -6.037 -19.705 1.00 33.78 O +ATOM 2240 CB LEU A1030 -13.138 -6.783 -18.169 1.00 30.51 C +ATOM 2241 CG LEU A1030 -11.936 -6.290 -17.328 1.00 34.35 C +ATOM 2242 CD1 LEU A1030 -11.856 -7.064 -16.001 1.00 34.54 C +ATOM 2243 CD2 LEU A1030 -10.610 -6.344 -18.112 1.00 35.67 C +ATOM 2244 H LEU A1030 -14.085 -4.388 -18.246 1.00 29.26 H +ATOM 2245 HA LEU A1030 -12.621 -6.109 -20.154 1.00 29.87 H +ATOM 2246 HB3 LEU A1030 -12.970 -7.825 -18.443 1.00 30.51 H +ATOM 2247 HB2 LEU A1030 -14.023 -6.771 -17.529 1.00 30.51 H +ATOM 2248 HG LEU A1030 -12.099 -5.248 -17.048 1.00 34.35 H +ATOM 2249 HD11 LEU A1030 -10.853 -7.056 -15.576 1.00 34.54 H +ATOM 2250 HD12 LEU A1030 -12.517 -6.617 -15.257 1.00 34.54 H +ATOM 2251 HD13 LEU A1030 -12.155 -8.106 -16.124 1.00 34.54 H +ATOM 2252 HD21 LEU A1030 -9.796 -6.774 -17.533 1.00 35.67 H +ATOM 2253 HD22 LEU A1030 -10.700 -6.943 -19.016 1.00 35.67 H +ATOM 2254 HD23 LEU A1030 -10.295 -5.343 -18.409 1.00 35.67 H +ATOM 2255 N LEU A1031 -14.593 -7.319 -21.118 1.00 30.49 N +ATOM 2256 CA LEU A1031 -15.677 -7.865 -21.925 1.00 32.51 C +ATOM 2257 C LEU A1031 -15.990 -9.291 -21.448 1.00 35.33 C +ATOM 2258 O LEU A1031 -15.113 -10.153 -21.506 1.00 35.33 O +ATOM 2259 CB LEU A1031 -15.209 -7.845 -23.396 1.00 33.91 C +ATOM 2260 CG LEU A1031 -16.302 -8.174 -24.433 1.00 41.72 C +ATOM 2261 CD1 LEU A1031 -17.357 -7.065 -24.522 1.00 42.04 C +ATOM 2262 CD2 LEU A1031 -15.696 -8.439 -25.818 1.00 45.52 C +ATOM 2263 H LEU A1031 -13.662 -7.617 -21.389 1.00 30.49 H +ATOM 2264 HA LEU A1031 -16.567 -7.241 -21.825 1.00 32.51 H +ATOM 2265 HB3 LEU A1031 -14.375 -8.541 -23.507 1.00 33.91 H +ATOM 2266 HB2 LEU A1031 -14.790 -6.866 -23.627 1.00 33.91 H +ATOM 2267 HG LEU A1031 -16.801 -9.093 -24.128 1.00 41.72 H +ATOM 2268 HD11 LEU A1031 -17.957 -7.181 -25.423 1.00 42.04 H +ATOM 2269 HD12 LEU A1031 -18.043 -7.102 -23.679 1.00 42.04 H +ATOM 2270 HD13 LEU A1031 -16.903 -6.074 -24.546 1.00 42.04 H +ATOM 2271 HD21 LEU A1031 -16.156 -9.306 -26.290 1.00 45.52 H +ATOM 2272 HD22 LEU A1031 -15.839 -7.592 -26.491 1.00 45.52 H +ATOM 2273 HD23 LEU A1031 -14.625 -8.629 -25.764 1.00 45.52 H +ATOM 2274 N ASP A1032 -17.230 -9.515 -20.985 1.00 33.70 N +ATOM 2275 CA ASP A1032 -17.712 -10.827 -20.543 1.00 35.49 C +ATOM 2276 C ASP A1032 -18.166 -11.661 -21.755 1.00 42.98 C +ATOM 2277 O ASP A1032 -17.727 -12.798 -21.921 1.00 43.01 O +ATOM 2278 CB ASP A1032 -18.822 -10.678 -19.476 1.00 38.24 C +ATOM 2279 CG ASP A1032 -19.218 -11.987 -18.779 1.00 57.45 C +ATOM 2280 OD1 ASP A1032 -20.169 -12.639 -19.268 1.00 62.50 O +ATOM 2281 OD2 ASP A1032 -18.465 -12.387 -17.864 1.00 62.05 O1- +ATOM 2282 H ASP A1032 -17.907 -8.764 -20.978 1.00 33.70 H +ATOM 2283 HA ASP A1032 -16.879 -11.358 -20.082 1.00 35.49 H +ATOM 2284 HB3 ASP A1032 -19.703 -10.217 -19.924 1.00 38.24 H +ATOM 2285 HB2 ASP A1032 -18.498 -9.962 -18.720 1.00 38.24 H +ATOM 2286 N ASN A1033 -19.010 -11.038 -22.589 1.00 43.24 N +ATOM 2287 CA ASN A1033 -19.496 -11.544 -23.869 1.00 46.44 C +ATOM 2288 C ASN A1033 -19.762 -10.349 -24.801 1.00 51.69 C +ATOM 2289 O ASN A1033 -19.561 -9.203 -24.398 1.00 49.09 O +ATOM 2290 CB ASN A1033 -20.703 -12.502 -23.675 1.00 48.31 C +ATOM 2291 CG ASN A1033 -21.947 -11.875 -23.033 1.00 66.28 C +ATOM 2292 OD1 ASN A1033 -22.671 -11.117 -23.674 1.00 59.86 O +ATOM 2293 ND2 ASN A1033 -22.211 -12.205 -21.767 1.00 59.92 N +ATOM 2294 H ASN A1033 -19.289 -10.090 -22.377 1.00 43.24 H +ATOM 2295 HA ASN A1033 -18.694 -12.117 -24.331 1.00 46.44 H +ATOM 2296 HB3 ASN A1033 -20.389 -13.358 -23.076 1.00 48.31 H +ATOM 2297 HB2 ASN A1033 -21.002 -12.918 -24.638 1.00 48.31 H +ATOM 2298 HD22 ASN A1033 -23.026 -11.828 -21.307 1.00 59.92 H +ATOM 2299 HD21 ASN A1033 -21.579 -12.797 -21.242 1.00 59.92 H +ATOM 2300 N ASP A1034 -20.218 -10.631 -26.032 1.00 52.34 N +ATOM 2301 CA ASP A1034 -20.535 -9.640 -27.073 1.00 53.71 C +ATOM 2302 C ASP A1034 -21.507 -8.516 -26.646 1.00 56.50 C +ATOM 2303 O ASP A1034 -21.409 -7.420 -27.190 1.00 55.06 O +ATOM 2304 CB ASP A1034 -20.990 -10.266 -28.427 1.00 59.25 C +ATOM 2305 CG ASP A1034 -21.924 -11.494 -28.402 1.00 77.62 C +ATOM 2306 OD1 ASP A1034 -22.639 -11.706 -27.397 1.00 79.51 O +ATOM 2307 OD2 ASP A1034 -22.007 -12.140 -29.469 1.00 88.40 O1- +ATOM 2308 H ASP A1034 -20.398 -11.592 -26.284 1.00 52.34 H +ATOM 2309 HA ASP A1034 -19.585 -9.140 -27.273 1.00 53.71 H +ATOM 2310 HB3 ASP A1034 -20.095 -10.532 -28.993 1.00 59.25 H +ATOM 2311 HB2 ASP A1034 -21.495 -9.512 -29.032 1.00 59.25 H +ATOM 2312 N ARG A1035 -22.406 -8.796 -25.687 1.00 52.42 N +ATOM 2313 CA ARG A1035 -23.448 -7.882 -25.216 1.00 52.12 C +ATOM 2314 C ARG A1035 -23.343 -7.580 -23.704 1.00 53.91 C +ATOM 2315 O ARG A1035 -24.336 -7.124 -23.136 1.00 54.42 O +ATOM 2316 CB ARG A1035 -24.835 -8.467 -25.595 1.00 56.06 C +ATOM 2317 CG ARG A1035 -25.086 -8.703 -27.101 1.00 68.03 C +ATOM 2318 CD ARG A1035 -24.897 -7.444 -27.966 1.00 74.26 C +ATOM 2319 NE ARG A1035 -25.309 -7.644 -29.365 1.00 83.22 N +ATOM 2320 CZ ARG A1035 -26.494 -7.332 -29.925 1.00103.41 C +ATOM 2321 NH1 ARG A1035 -27.506 -6.799 -29.222 1.00 95.23 N +ATOM 2322 NH2 ARG A1035 -26.668 -7.561 -31.233 1.00 92.56 N1+ +ATOM 2323 H ARG A1035 -22.419 -9.724 -25.282 1.00 52.42 H +ATOM 2324 HA ARG A1035 -23.344 -6.910 -25.700 1.00 52.12 H +ATOM 2325 HB3 ARG A1035 -25.620 -7.801 -25.237 1.00 56.06 H +ATOM 2326 HB2 ARG A1035 -24.983 -9.410 -25.066 1.00 56.06 H +ATOM 2327 HG3 ARG A1035 -26.057 -9.166 -27.280 1.00 68.03 H +ATOM 2328 HG2 ARG A1035 -24.352 -9.442 -27.423 1.00 68.03 H +ATOM 2329 HD3 ARG A1035 -23.832 -7.242 -28.056 1.00 74.26 H +ATOM 2330 HD2 ARG A1035 -25.331 -6.559 -27.506 1.00 74.26 H +ATOM 2331 HE ARG A1035 -24.607 -8.071 -29.954 1.00 83.22 H +ATOM 2332 HH12 ARG A1035 -28.382 -6.569 -29.667 1.00 95.23 H +ATOM 2333 HH11 ARG A1035 -27.412 -6.662 -28.223 1.00 95.23 H +ATOM 2334 HH22 ARG A1035 -27.544 -7.335 -31.681 1.00 92.56 H +ATOM 2335 HH21 ARG A1035 -25.921 -7.962 -31.782 1.00 92.56 H +ATOM 2336 N LEU A1036 -22.174 -7.803 -23.070 1.00 47.46 N +ATOM 2337 CA LEU A1036 -21.967 -7.538 -21.640 1.00 44.95 C +ATOM 2338 C LEU A1036 -20.533 -7.065 -21.368 1.00 44.87 C +ATOM 2339 O LEU A1036 -19.582 -7.752 -21.739 1.00 44.01 O +ATOM 2340 CB LEU A1036 -22.340 -8.791 -20.812 1.00 46.48 C +ATOM 2341 CG LEU A1036 -22.180 -8.679 -19.274 1.00 50.35 C +ATOM 2342 CD1 LEU A1036 -22.973 -7.502 -18.671 1.00 50.69 C +ATOM 2343 CD2 LEU A1036 -22.529 -10.018 -18.591 1.00 54.50 C +ATOM 2344 H LEU A1036 -21.382 -8.171 -23.579 1.00 47.46 H +ATOM 2345 HA LEU A1036 -22.630 -6.724 -21.343 1.00 44.95 H +ATOM 2346 HB3 LEU A1036 -21.719 -9.617 -21.159 1.00 46.48 H +ATOM 2347 HB2 LEU A1036 -23.369 -9.073 -21.040 1.00 46.48 H +ATOM 2348 HG LEU A1036 -21.127 -8.494 -19.056 1.00 50.35 H +ATOM 2349 HD11 LEU A1036 -23.473 -7.760 -17.737 1.00 50.69 H +ATOM 2350 HD12 LEU A1036 -22.306 -6.670 -18.448 1.00 50.69 H +ATOM 2351 HD13 LEU A1036 -23.741 -7.137 -19.353 1.00 50.69 H +ATOM 2352 HD21 LEU A1036 -21.721 -10.346 -17.938 1.00 54.50 H +ATOM 2353 HD22 LEU A1036 -23.433 -9.959 -17.986 1.00 54.50 H +ATOM 2354 HD23 LEU A1036 -22.691 -10.816 -19.315 1.00 54.50 H +ATOM 2355 N VAL A1037 -20.428 -5.918 -20.680 1.00 38.25 N +ATOM 2356 CA VAL A1037 -19.183 -5.244 -20.316 1.00 36.27 C +ATOM 2357 C VAL A1037 -19.170 -4.944 -18.803 1.00 39.75 C +ATOM 2358 O VAL A1037 -20.229 -4.712 -18.218 1.00 42.27 O +ATOM 2359 CB VAL A1037 -19.016 -3.946 -21.177 1.00 39.78 C +ATOM 2360 CG1 VAL A1037 -19.009 -2.583 -20.456 1.00 38.54 C +ATOM 2361 CG2 VAL A1037 -17.802 -4.070 -22.103 1.00 38.84 C +ATOM 2362 H VAL A1037 -21.272 -5.428 -20.415 1.00 38.25 H +ATOM 2363 HA VAL A1037 -18.349 -5.920 -20.508 1.00 36.27 H +ATOM 2364 HB VAL A1037 -19.873 -3.887 -21.850 1.00 39.78 H +ATOM 2365 HG11 VAL A1037 -18.916 -1.774 -21.181 1.00 38.54 H +ATOM 2366 HG12 VAL A1037 -19.935 -2.413 -19.907 1.00 38.54 H +ATOM 2367 HG13 VAL A1037 -18.179 -2.490 -19.757 1.00 38.54 H +ATOM 2368 HG21 VAL A1037 -17.730 -3.211 -22.767 1.00 38.84 H +ATOM 2369 HG22 VAL A1037 -16.873 -4.154 -21.540 1.00 38.84 H +ATOM 2370 HG23 VAL A1037 -17.890 -4.953 -22.732 1.00 38.84 H +ATOM 2371 N LYS A1038 -17.968 -4.982 -18.204 1.00 33.36 N +ATOM 2372 CA LYS A1038 -17.714 -4.878 -16.766 1.00 33.06 C +ATOM 2373 C LYS A1038 -16.485 -4.002 -16.491 1.00 35.92 C +ATOM 2374 O LYS A1038 -15.436 -4.235 -17.082 1.00 35.20 O +ATOM 2375 CB LYS A1038 -17.479 -6.290 -16.190 1.00 36.83 C +ATOM 2376 CG LYS A1038 -18.749 -7.145 -16.080 1.00 43.54 C +ATOM 2377 CD LYS A1038 -18.421 -8.608 -15.749 1.00 43.25 C +ATOM 2378 CE LYS A1038 -19.663 -9.482 -15.509 1.00 48.33 C +ATOM 2379 NZ LYS A1038 -20.306 -9.193 -14.214 1.00 58.37 N1+ +ATOM 2380 H LYS A1038 -17.149 -5.184 -18.767 1.00 33.36 H +ATOM 2381 HA LYS A1038 -18.574 -4.425 -16.277 1.00 33.06 H +ATOM 2382 HB3 LYS A1038 -17.052 -6.212 -15.188 1.00 36.83 H +ATOM 2383 HB2 LYS A1038 -16.730 -6.807 -16.793 1.00 36.83 H +ATOM 2384 HG3 LYS A1038 -19.317 -7.118 -17.009 1.00 43.54 H +ATOM 2385 HG2 LYS A1038 -19.391 -6.713 -15.312 1.00 43.54 H +ATOM 2386 HD3 LYS A1038 -17.751 -8.642 -14.891 1.00 43.25 H +ATOM 2387 HD2 LYS A1038 -17.852 -9.036 -16.575 1.00 43.25 H +ATOM 2388 HE3 LYS A1038 -19.380 -10.535 -15.514 1.00 48.33 H +ATOM 2389 HE2 LYS A1038 -20.386 -9.341 -16.312 1.00 48.33 H +ATOM 2390 HZ1 LYS A1038 -20.568 -8.218 -14.175 1.00 58.37 H +ATOM 2391 HZ2 LYS A1038 -21.132 -9.766 -14.115 1.00 58.37 H +ATOM 2392 HZ3 LYS A1038 -19.651 -9.405 -13.472 1.00 58.37 H +ATOM 2393 N ILE A1039 -16.614 -3.050 -15.556 1.00 32.33 N +ATOM 2394 CA ILE A1039 -15.529 -2.171 -15.108 1.00 30.26 C +ATOM 2395 C ILE A1039 -14.627 -2.911 -14.094 1.00 36.96 C +ATOM 2396 O ILE A1039 -15.145 -3.519 -13.160 1.00 36.41 O +ATOM 2397 CB ILE A1039 -16.108 -0.894 -14.429 1.00 32.08 C +ATOM 2398 CG1 ILE A1039 -17.001 -0.080 -15.398 1.00 32.40 C +ATOM 2399 CG2 ILE A1039 -15.044 0.034 -13.803 1.00 30.46 C +ATOM 2400 CD1 ILE A1039 -18.035 0.790 -14.673 1.00 32.90 C +ATOM 2401 H ILE A1039 -17.509 -2.910 -15.106 1.00 32.33 H +ATOM 2402 HA ILE A1039 -14.934 -1.867 -15.971 1.00 30.26 H +ATOM 2403 HB ILE A1039 -16.746 -1.235 -13.613 1.00 32.08 H +ATOM 2404 HG13 ILE A1039 -17.551 -0.733 -16.075 1.00 32.40 H +ATOM 2405 HG12 ILE A1039 -16.380 0.544 -16.043 1.00 32.40 H +ATOM 2406 HG21 ILE A1039 -15.498 0.926 -13.372 1.00 30.46 H +ATOM 2407 HG22 ILE A1039 -14.493 -0.448 -12.997 1.00 30.46 H +ATOM 2408 HG23 ILE A1039 -14.320 0.364 -14.550 1.00 30.46 H +ATOM 2409 HD11 ILE A1039 -18.793 1.149 -15.368 1.00 32.90 H +ATOM 2410 HD12 ILE A1039 -18.548 0.231 -13.890 1.00 32.90 H +ATOM 2411 HD13 ILE A1039 -17.570 1.656 -14.208 1.00 32.90 H +ATOM 2412 N GLY A1040 -13.302 -2.826 -14.292 1.00 34.99 N +ATOM 2413 CA GLY A1040 -12.289 -3.434 -13.430 1.00 35.46 C +ATOM 2414 C GLY A1040 -11.231 -2.398 -13.023 1.00 40.57 C +ATOM 2415 O GLY A1040 -11.286 -1.237 -13.431 1.00 40.24 O +ATOM 2416 H GLY A1040 -12.951 -2.287 -15.075 1.00 34.99 H +ATOM 2417 HA3 GLY A1040 -11.814 -4.254 -13.968 1.00 35.46 H +ATOM 2418 HA2 GLY A1040 -12.724 -3.850 -12.522 1.00 35.46 H +ATOM 2419 N ASP A1041 -10.271 -2.859 -12.199 1.00 37.60 N +ATOM 2420 CA ASP A1041 -9.139 -2.132 -11.605 1.00 37.19 C +ATOM 2421 C ASP A1041 -9.620 -0.924 -10.778 1.00 39.90 C +ATOM 2422 O ASP A1041 -9.731 0.180 -11.309 1.00 40.83 O +ATOM 2423 CB ASP A1041 -8.025 -1.778 -12.635 1.00 38.16 C +ATOM 2424 CG ASP A1041 -6.667 -1.263 -12.095 1.00 45.68 C +ATOM 2425 OD1 ASP A1041 -5.762 -1.083 -12.938 1.00 47.53 O +ATOM 2426 OD2 ASP A1041 -6.511 -1.058 -10.870 1.00 46.86 O1- +ATOM 2427 H ASP A1041 -10.325 -3.828 -11.918 1.00 37.60 H +ATOM 2428 HA ASP A1041 -8.695 -2.841 -10.905 1.00 37.19 H +ATOM 2429 HB3 ASP A1041 -8.418 -1.044 -13.339 1.00 38.16 H +ATOM 2430 HB2 ASP A1041 -7.825 -2.662 -13.241 1.00 38.16 H +ATOM 2431 N PHE A1042 -9.874 -1.177 -9.486 1.00 32.99 N +ATOM 2432 CA PHE A1042 -10.252 -0.180 -8.482 1.00 32.48 C +ATOM 2433 C PHE A1042 -9.048 0.246 -7.614 1.00 35.62 C +ATOM 2434 O PHE A1042 -9.241 0.681 -6.480 1.00 35.44 O +ATOM 2435 CB PHE A1042 -11.446 -0.723 -7.659 1.00 35.36 C +ATOM 2436 CG PHE A1042 -12.746 -0.802 -8.444 1.00 36.03 C +ATOM 2437 CD1 PHE A1042 -13.628 0.299 -8.473 1.00 39.47 C +ATOM 2438 CD2 PHE A1042 -12.997 -1.898 -9.298 1.00 37.32 C +ATOM 2439 CE1 PHE A1042 -14.757 0.263 -9.281 1.00 39.56 C +ATOM 2440 CE2 PHE A1042 -14.124 -1.908 -10.107 1.00 40.21 C +ATOM 2441 CZ PHE A1042 -15.004 -0.835 -10.094 1.00 38.02 C +ATOM 2442 H PHE A1042 -9.761 -2.121 -9.143 1.00 32.99 H +ATOM 2443 HA PHE A1042 -10.592 0.732 -8.974 1.00 32.48 H +ATOM 2444 HB3 PHE A1042 -11.630 -0.106 -6.779 1.00 35.36 H +ATOM 2445 HB2 PHE A1042 -11.210 -1.720 -7.281 1.00 35.36 H +ATOM 2446 HD1 PHE A1042 -13.434 1.171 -7.865 1.00 39.47 H +ATOM 2447 HD2 PHE A1042 -12.311 -2.731 -9.331 1.00 37.32 H +ATOM 2448 HE1 PHE A1042 -15.438 1.099 -9.293 1.00 39.56 H +ATOM 2449 HE2 PHE A1042 -14.309 -2.752 -10.753 1.00 40.21 H +ATOM 2450 HZ PHE A1042 -15.878 -0.849 -10.728 1.00 38.02 H +ATOM 2451 N GLY A1043 -7.822 0.119 -8.156 1.00 33.72 N +ATOM 2452 CA GLY A1043 -6.562 0.403 -7.464 1.00 35.61 C +ATOM 2453 C GLY A1043 -6.236 1.898 -7.376 1.00 40.83 C +ATOM 2454 O GLY A1043 -5.336 2.268 -6.627 1.00 42.94 O +ATOM 2455 H GLY A1043 -7.738 -0.245 -9.097 1.00 33.72 H +ATOM 2456 HA3 GLY A1043 -5.756 -0.110 -7.987 1.00 35.61 H +ATOM 2457 HA2 GLY A1043 -6.588 -0.000 -6.454 1.00 35.61 H +ATOM 2458 N LEU A1044 -6.964 2.757 -8.101 1.00 35.95 N +ATOM 2459 CA LEU A1044 -6.868 4.212 -8.002 1.00 35.55 C +ATOM 2460 C LEU A1044 -8.174 4.815 -7.450 1.00 38.20 C +ATOM 2461 O LEU A1044 -8.207 6.019 -7.209 1.00 37.43 O +ATOM 2462 CB LEU A1044 -6.463 4.769 -9.392 1.00 34.71 C +ATOM 2463 CG LEU A1044 -5.546 6.012 -9.370 1.00 41.15 C +ATOM 2464 CD1 LEU A1044 -4.267 5.793 -8.534 1.00 45.80 C +ATOM 2465 CD2 LEU A1044 -5.202 6.468 -10.803 1.00 40.55 C +ATOM 2466 H LEU A1044 -7.669 2.407 -8.738 1.00 35.95 H +ATOM 2467 HA LEU A1044 -6.111 4.481 -7.266 1.00 35.55 H +ATOM 2468 HB3 LEU A1044 -7.359 4.978 -9.980 1.00 34.71 H +ATOM 2469 HB2 LEU A1044 -5.931 3.993 -9.948 1.00 34.71 H +ATOM 2470 HG LEU A1044 -6.111 6.821 -8.906 1.00 41.15 H +ATOM 2471 HD11 LEU A1044 -3.368 6.181 -9.013 1.00 45.80 H +ATOM 2472 HD12 LEU A1044 -4.346 6.292 -7.569 1.00 45.80 H +ATOM 2473 HD13 LEU A1044 -4.091 4.735 -8.341 1.00 45.80 H +ATOM 2474 HD21 LEU A1044 -5.457 7.516 -10.941 1.00 40.55 H +ATOM 2475 HD22 LEU A1044 -4.144 6.362 -11.044 1.00 40.55 H +ATOM 2476 HD23 LEU A1044 -5.746 5.901 -11.558 1.00 40.55 H +ATOM 2477 N ALA A1045 -9.209 3.982 -7.223 1.00 34.45 N +ATOM 2478 CA ALA A1045 -10.511 4.387 -6.698 1.00 35.33 C +ATOM 2479 C ALA A1045 -10.439 4.900 -5.252 1.00 41.48 C +ATOM 2480 O ALA A1045 -9.613 4.431 -4.467 1.00 41.92 O +ATOM 2481 CB ALA A1045 -11.497 3.216 -6.820 1.00 35.84 C +ATOM 2482 H ALA A1045 -9.099 2.998 -7.419 1.00 34.45 H +ATOM 2483 HA ALA A1045 -10.854 5.202 -7.333 1.00 35.33 H +ATOM 2484 HB1 ALA A1045 -12.507 3.520 -6.545 1.00 35.84 H +ATOM 2485 HB2 ALA A1045 -11.536 2.843 -7.844 1.00 35.84 H +ATOM 2486 HB3 ALA A1045 -11.218 2.387 -6.170 1.00 35.84 H +ATOM 2487 N LYS A1046 -11.313 5.867 -4.943 1.00 39.67 N +ATOM 2488 CA LYS A1046 -11.335 6.594 -3.679 1.00 41.51 C +ATOM 2489 C LYS A1046 -12.769 6.933 -3.274 1.00 46.70 C +ATOM 2490 O LYS A1046 -13.584 7.254 -4.135 1.00 45.21 O +ATOM 2491 CB LYS A1046 -10.496 7.886 -3.832 1.00 43.95 C +ATOM 2492 CG LYS A1046 -9.006 7.725 -3.484 1.00 52.94 C +ATOM 2493 CD LYS A1046 -8.701 7.356 -2.018 1.00 61.30 C +ATOM 2494 CE LYS A1046 -9.532 8.134 -0.976 1.00 72.46 C +ATOM 2495 NZ LYS A1046 -9.060 7.912 0.401 1.00 80.50 N1+ +ATOM 2496 H LYS A1046 -11.985 6.167 -5.638 1.00 39.67 H +ATOM 2497 HA LYS A1046 -10.921 5.960 -2.893 1.00 41.51 H +ATOM 2498 HB3 LYS A1046 -10.898 8.679 -3.200 1.00 43.95 H +ATOM 2499 HB2 LYS A1046 -10.597 8.276 -4.845 1.00 43.95 H +ATOM 2500 HG3 LYS A1046 -8.499 8.654 -3.726 1.00 52.94 H +ATOM 2501 HG2 LYS A1046 -8.557 6.980 -4.141 1.00 52.94 H +ATOM 2502 HD3 LYS A1046 -7.640 7.539 -1.844 1.00 61.30 H +ATOM 2503 HD2 LYS A1046 -8.836 6.282 -1.891 1.00 61.30 H +ATOM 2504 HE3 LYS A1046 -10.578 7.837 -1.019 1.00 72.46 H +ATOM 2505 HE2 LYS A1046 -9.499 9.201 -1.183 1.00 72.46 H +ATOM 2506 HZ1 LYS A1046 -8.099 8.211 0.485 1.00 80.50 H +ATOM 2507 HZ2 LYS A1046 -9.635 8.436 1.044 1.00 80.50 H +ATOM 2508 HZ3 LYS A1046 -9.132 6.925 0.616 1.00 80.50 H +ATOM 2509 N ALA A1047 -13.023 6.914 -1.956 1.00 45.97 N +ATOM 2510 CA ALA A1047 -14.239 7.449 -1.350 1.00 47.89 C +ATOM 2511 C ALA A1047 -14.187 8.983 -1.308 1.00 53.43 C +ATOM 2512 O ALA A1047 -13.174 9.547 -0.891 1.00 53.75 O +ATOM 2513 CB ALA A1047 -14.388 6.876 0.067 1.00 51.21 C +ATOM 2514 H ALA A1047 -12.304 6.619 -1.313 1.00 45.97 H +ATOM 2515 HA ALA A1047 -15.102 7.133 -1.938 1.00 47.89 H +ATOM 2516 HB1 ALA A1047 -15.310 7.226 0.534 1.00 51.21 H +ATOM 2517 HB2 ALA A1047 -14.428 5.787 0.048 1.00 51.21 H +ATOM 2518 HB3 ALA A1047 -13.557 7.165 0.711 1.00 51.21 H +ATOM 2519 N VAL A1048 -15.298 9.611 -1.716 1.00 51.14 N +ATOM 2520 CA VAL A1048 -15.535 11.047 -1.614 1.00 52.52 C +ATOM 2521 C VAL A1048 -16.597 11.229 -0.503 1.00 61.61 C +ATOM 2522 O VAL A1048 -17.722 10.765 -0.700 1.00 62.08 O +ATOM 2523 CB VAL A1048 -16.114 11.607 -2.948 1.00 54.59 C +ATOM 2524 CG1 VAL A1048 -16.530 13.092 -2.876 1.00 55.28 C +ATOM 2525 CG2 VAL A1048 -15.135 11.410 -4.114 1.00 51.78 C +ATOM 2526 H VAL A1048 -16.088 9.063 -2.035 1.00 51.14 H +ATOM 2527 HA VAL A1048 -14.610 11.585 -1.415 1.00 52.52 H +ATOM 2528 HB VAL A1048 -17.003 11.032 -3.204 1.00 54.59 H +ATOM 2529 HG11 VAL A1048 -16.861 13.457 -3.849 1.00 55.28 H +ATOM 2530 HG12 VAL A1048 -17.357 13.256 -2.187 1.00 55.28 H +ATOM 2531 HG13 VAL A1048 -15.699 13.722 -2.555 1.00 55.28 H +ATOM 2532 HG21 VAL A1048 -15.521 11.853 -5.033 1.00 51.78 H +ATOM 2533 HG22 VAL A1048 -14.167 11.868 -3.908 1.00 51.78 H +ATOM 2534 HG23 VAL A1048 -14.975 10.351 -4.307 1.00 51.78 H +ATOM 2535 N PRO A1049 -16.236 11.864 0.641 1.00 62.00 N +ATOM 2536 CA PRO A1049 -17.184 12.176 1.737 1.00 66.09 C +ATOM 2537 C PRO A1049 -18.459 12.905 1.278 1.00 73.83 C +ATOM 2538 O PRO A1049 -18.379 13.730 0.371 1.00 71.64 O +ATOM 2539 CB PRO A1049 -16.360 13.056 2.691 1.00 69.51 C +ATOM 2540 CG PRO A1049 -14.922 12.638 2.458 1.00 71.48 C +ATOM 2541 CD PRO A1049 -14.889 12.341 0.967 1.00 63.48 C +ATOM 2542 HA PRO A1049 -17.442 11.236 2.228 1.00 66.09 H +ATOM 2543 HB3 PRO A1049 -16.661 12.943 3.733 1.00 69.51 H +ATOM 2544 HB2 PRO A1049 -16.469 14.109 2.431 1.00 69.51 H +ATOM 2545 HG3 PRO A1049 -14.718 11.723 3.016 1.00 71.48 H +ATOM 2546 HG2 PRO A1049 -14.195 13.390 2.766 1.00 71.48 H +ATOM 2547 HD2 PRO A1049 -14.690 13.250 0.396 1.00 63.48 H +ATOM 2548 HD3 PRO A1049 -14.110 11.611 0.746 1.00 63.48 H +ATOM 2549 N GLU A1050 -19.602 12.569 1.895 1.00 75.69 N +ATOM 2550 CA GLU A1050 -20.946 13.047 1.546 1.00 77.51 C +ATOM 2551 C GLU A1050 -21.137 14.581 1.530 1.00 84.15 C +ATOM 2552 O GLU A1050 -21.986 15.059 0.779 1.00 83.15 O +ATOM 2553 CB GLU A1050 -22.008 12.341 2.426 1.00 82.22 C +ATOM 2554 CG GLU A1050 -21.885 12.532 3.963 1.00 97.93 C +ATOM 2555 CD GLU A1050 -20.916 11.603 4.721 1.00120.70 C +ATOM 2556 OE1 GLU A1050 -20.359 10.662 4.111 1.00108.26 O +ATOM 2557 OE2 GLU A1050 -20.744 11.858 5.932 1.00119.67 O1- +ATOM 2558 H GLU A1050 -19.579 11.872 2.631 1.00 75.69 H +ATOM 2559 HA GLU A1050 -21.125 12.712 0.524 1.00 77.51 H +ATOM 2560 HB3 GLU A1050 -22.050 11.282 2.167 1.00 82.22 H +ATOM 2561 HB2 GLU A1050 -22.989 12.719 2.132 1.00 82.22 H +ATOM 2562 HG3 GLU A1050 -22.872 12.366 4.398 1.00 97.93 H +ATOM 2563 HG2 GLU A1050 -21.638 13.568 4.194 1.00 97.93 H +ATOM 2564 N GLY A1051 -20.338 15.319 2.321 1.00 83.36 N +ATOM 2565 CA GLY A1051 -20.349 16.784 2.369 1.00 84.58 C +ATOM 2566 C GLY A1051 -19.399 17.422 1.337 1.00 86.36 C +ATOM 2567 O GLY A1051 -19.389 18.646 1.220 1.00 86.86 O +ATOM 2568 H GLY A1051 -19.670 14.844 2.911 1.00 83.36 H +ATOM 2569 HA3 GLY A1051 -20.033 17.094 3.366 1.00 84.58 H +ATOM 2570 HA2 GLY A1051 -21.358 17.172 2.226 1.00 84.58 H +ATOM 2571 N HIS A1052 -18.603 16.617 0.612 1.00 79.97 N +ATOM 2572 CA HIS A1052 -17.629 17.044 -0.396 1.00 76.91 C +ATOM 2573 C HIS A1052 -18.094 16.595 -1.790 1.00 76.64 C +ATOM 2574 O HIS A1052 -18.787 15.585 -1.914 1.00 75.70 O +ATOM 2575 CB HIS A1052 -16.251 16.409 -0.088 1.00 77.26 C +ATOM 2576 CG HIS A1052 -15.567 16.850 1.187 1.00 83.91 C +ATOM 2577 ND1 HIS A1052 -16.152 16.768 2.440 1.00 88.78 N +ATOM 2578 CD2 HIS A1052 -14.313 17.378 1.406 1.00 86.52 C +ATOM 2579 CE1 HIS A1052 -15.265 17.223 3.327 1.00 90.57 C +ATOM 2580 NE2 HIS A1052 -14.124 17.610 2.771 1.00 89.68 N +ATOM 2581 H HIS A1052 -18.692 15.614 0.718 1.00 79.97 H +ATOM 2582 HA HIS A1052 -17.523 18.131 -0.401 1.00 76.91 H +ATOM 2583 HB3 HIS A1052 -15.563 16.629 -0.906 1.00 77.26 H +ATOM 2584 HB2 HIS A1052 -16.332 15.322 -0.062 1.00 77.26 H +ATOM 2585 HD1 HIS A1052 -17.082 16.431 2.642 1.00 88.78 H +ATOM 2586 HD2 HIS A1052 -13.535 17.600 0.692 1.00 86.52 H +ATOM 2587 HE1 HIS A1052 -15.456 17.273 4.389 1.00 90.57 H +ATOM 2588 N GLU A1053 -17.659 17.337 -2.818 1.00 70.38 N +ATOM 2589 CA GLU A1053 -17.883 17.022 -4.230 1.00 67.41 C +ATOM 2590 C GLU A1053 -16.584 16.601 -4.949 1.00 65.39 C +ATOM 2591 O GLU A1053 -16.664 16.257 -6.128 1.00 62.86 O +ATOM 2592 CB GLU A1053 -18.593 18.212 -4.927 1.00 69.51 C +ATOM 2593 CG GLU A1053 -17.779 19.512 -5.135 1.00 81.78 C +ATOM 2594 CD GLU A1053 -17.774 20.453 -3.921 1.00109.48 C +ATOM 2595 OE1 GLU A1053 -16.893 20.272 -3.050 1.00107.26 O +ATOM 2596 OE2 GLU A1053 -18.640 21.354 -3.893 1.00107.68 O1- +ATOM 2597 H GLU A1053 -17.139 18.188 -2.639 1.00 70.38 H +ATOM 2598 HA GLU A1053 -18.554 16.164 -4.313 1.00 67.41 H +ATOM 2599 HB3 GLU A1053 -19.513 18.442 -4.385 1.00 69.51 H +ATOM 2600 HB2 GLU A1053 -18.934 17.872 -5.906 1.00 69.51 H +ATOM 2601 HG3 GLU A1053 -18.205 20.053 -5.981 1.00 81.78 H +ATOM 2602 HG2 GLU A1053 -16.758 19.288 -5.435 1.00 81.78 H +ATOM 2603 N TYR A1054 -15.432 16.620 -4.250 1.00 59.91 N +ATOM 2604 CA TYR A1054 -14.128 16.231 -4.792 1.00 57.06 C +ATOM 2605 C TYR A1054 -13.225 15.603 -3.718 1.00 59.88 C +ATOM 2606 O TYR A1054 -13.480 15.733 -2.520 1.00 61.73 O +ATOM 2607 CB TYR A1054 -13.443 17.442 -5.481 1.00 57.75 C +ATOM 2608 CG TYR A1054 -12.910 18.540 -4.568 1.00 61.72 C +ATOM 2609 CD1 TYR A1054 -13.741 19.618 -4.206 1.00 65.51 C +ATOM 2610 CD2 TYR A1054 -11.587 18.494 -4.077 1.00 63.03 C +ATOM 2611 CE1 TYR A1054 -13.273 20.625 -3.342 1.00 68.28 C +ATOM 2612 CE2 TYR A1054 -11.118 19.497 -3.207 1.00 66.37 C +ATOM 2613 CZ TYR A1054 -11.960 20.564 -2.838 1.00 76.35 C +ATOM 2614 OH TYR A1054 -11.500 21.539 -2.001 1.00 81.80 O +ATOM 2615 H TYR A1054 -15.438 16.902 -3.281 1.00 59.91 H +ATOM 2616 HA TYR A1054 -14.295 15.452 -5.536 1.00 57.06 H +ATOM 2617 HB3 TYR A1054 -14.127 17.883 -6.202 1.00 57.75 H +ATOM 2618 HB2 TYR A1054 -12.603 17.084 -6.077 1.00 57.75 H +ATOM 2619 HD1 TYR A1054 -14.747 19.671 -4.589 1.00 65.51 H +ATOM 2620 HD2 TYR A1054 -10.931 17.684 -4.358 1.00 63.03 H +ATOM 2621 HE1 TYR A1054 -13.928 21.440 -3.069 1.00 68.28 H +ATOM 2622 HE2 TYR A1054 -10.112 19.450 -2.823 1.00 66.37 H +ATOM 2623 HH TYR A1054 -12.176 22.187 -1.785 1.00 81.80 H +ATOM 2624 N TYR A1055 -12.149 14.975 -4.212 1.00 53.09 N +ATOM 2625 CA TYR A1055 -11.007 14.471 -3.457 1.00 53.10 C +ATOM 2626 C TYR A1055 -9.726 15.055 -4.077 1.00 56.32 C +ATOM 2627 O TYR A1055 -9.573 14.988 -5.298 1.00 53.18 O +ATOM 2628 CB TYR A1055 -11.033 12.925 -3.512 1.00 53.04 C +ATOM 2629 CG TYR A1055 -9.744 12.229 -3.105 1.00 55.26 C +ATOM 2630 CD1 TYR A1055 -9.403 12.116 -1.742 1.00 59.33 C +ATOM 2631 CD2 TYR A1055 -8.864 11.731 -4.090 1.00 54.82 C +ATOM 2632 CE1 TYR A1055 -8.189 11.509 -1.366 1.00 60.69 C +ATOM 2633 CE2 TYR A1055 -7.648 11.129 -3.714 1.00 56.92 C +ATOM 2634 CZ TYR A1055 -7.317 11.005 -2.350 1.00 68.28 C +ATOM 2635 OH TYR A1055 -6.152 10.396 -1.981 1.00 72.13 O +ATOM 2636 H TYR A1055 -12.056 14.902 -5.217 1.00 53.09 H +ATOM 2637 HA TYR A1055 -11.071 14.792 -2.416 1.00 53.10 H +ATOM 2638 HB3 TYR A1055 -11.259 12.613 -4.532 1.00 53.04 H +ATOM 2639 HB2 TYR A1055 -11.853 12.545 -2.902 1.00 53.04 H +ATOM 2640 HD1 TYR A1055 -10.066 12.505 -0.983 1.00 59.33 H +ATOM 2641 HD2 TYR A1055 -9.109 11.827 -5.138 1.00 54.82 H +ATOM 2642 HE1 TYR A1055 -7.931 11.427 -0.320 1.00 60.69 H +ATOM 2643 HE2 TYR A1055 -6.979 10.757 -4.475 1.00 56.92 H +ATOM 2644 HH TYR A1055 -5.609 10.143 -2.731 1.00 72.13 H +ATOM 2645 N ARG A1056 -8.817 15.579 -3.235 1.00 56.46 N +ATOM 2646 CA ARG A1056 -7.489 16.027 -3.666 1.00 57.19 C +ATOM 2647 C ARG A1056 -6.566 14.824 -3.911 1.00 61.89 C +ATOM 2648 O ARG A1056 -6.398 13.993 -3.019 1.00 62.29 O +ATOM 2649 CB ARG A1056 -6.850 16.976 -2.627 1.00 60.29 C +ATOM 2650 CG ARG A1056 -6.976 18.462 -2.999 1.00 71.82 C +ATOM 2651 CD ARG A1056 -6.155 19.357 -2.056 1.00 85.08 C +ATOM 2652 NE ARG A1056 -6.336 20.793 -2.326 1.00 93.43 N +ATOM 2653 CZ ARG A1056 -7.282 21.607 -1.821 1.00108.81 C +ATOM 2654 NH1 ARG A1056 -8.250 21.157 -1.008 1.00 96.57 N +ATOM 2655 NH2 ARG A1056 -7.252 22.907 -2.136 1.00 96.30 N1+ +ATOM 2656 H ARG A1056 -8.994 15.588 -2.241 1.00 56.46 H +ATOM 2657 HA ARG A1056 -7.612 16.564 -4.604 1.00 57.19 H +ATOM 2658 HB3 ARG A1056 -5.781 16.771 -2.542 1.00 60.29 H +ATOM 2659 HB2 ARG A1056 -7.256 16.789 -1.632 1.00 60.29 H +ATOM 2660 HG3 ARG A1056 -8.009 18.791 -3.096 1.00 71.82 H +ATOM 2661 HG2 ARG A1056 -6.539 18.558 -3.995 1.00 71.82 H +ATOM 2662 HD3 ARG A1056 -5.101 19.189 -2.278 1.00 85.08 H +ATOM 2663 HD2 ARG A1056 -6.280 19.090 -1.006 1.00 85.08 H +ATOM 2664 HE ARG A1056 -5.661 21.191 -2.965 1.00 93.43 H +ATOM 2665 HH12 ARG A1056 -8.966 21.778 -0.657 1.00 96.57 H +ATOM 2666 HH11 ARG A1056 -8.277 20.181 -0.750 1.00 96.57 H +ATOM 2667 HH22 ARG A1056 -7.936 23.542 -1.749 1.00 96.30 H +ATOM 2668 HH21 ARG A1056 -6.504 23.276 -2.706 1.00 96.30 H +ATOM 2669 N VAL A1057 -5.959 14.797 -5.106 1.00 58.85 N +ATOM 2670 CA VAL A1057 -5.003 13.780 -5.542 1.00 59.44 C +ATOM 2671 C VAL A1057 -3.557 14.281 -5.359 1.00 68.20 C +ATOM 2672 O VAL A1057 -3.329 15.483 -5.206 1.00 69.34 O +ATOM 2673 CB VAL A1057 -5.225 13.404 -7.038 1.00 60.80 C +ATOM 2674 CG1 VAL A1057 -6.682 12.977 -7.283 1.00 59.13 C +ATOM 2675 CG2 VAL A1057 -4.790 14.446 -8.089 1.00 60.31 C +ATOM 2676 H VAL A1057 -6.124 15.552 -5.759 1.00 58.85 H +ATOM 2677 HA VAL A1057 -5.125 12.877 -4.941 1.00 59.44 H +ATOM 2678 HB VAL A1057 -4.617 12.519 -7.229 1.00 60.80 H +ATOM 2679 HG11 VAL A1057 -6.821 12.608 -8.299 1.00 59.13 H +ATOM 2680 HG12 VAL A1057 -6.979 12.188 -6.594 1.00 59.13 H +ATOM 2681 HG13 VAL A1057 -7.368 13.812 -7.139 1.00 59.13 H +ATOM 2682 HG21 VAL A1057 -4.998 14.090 -9.099 1.00 60.31 H +ATOM 2683 HG22 VAL A1057 -5.330 15.380 -7.961 1.00 60.31 H +ATOM 2684 HG23 VAL A1057 -3.723 14.663 -8.049 1.00 60.31 H +ATOM 2685 N ARG A1058 -2.607 13.334 -5.385 1.00 67.56 N +ATOM 2686 CA ARG A1058 -1.172 13.599 -5.282 1.00 70.37 C +ATOM 2687 C ARG A1058 -0.536 13.789 -6.667 1.00 74.80 C +ATOM 2688 O ARG A1058 -1.065 13.300 -7.667 1.00 72.29 O +ATOM 2689 CB ARG A1058 -0.482 12.425 -4.555 1.00 73.21 C +ATOM 2690 CG ARG A1058 -1.096 12.069 -3.190 1.00 89.24 C +ATOM 2691 CD ARG A1058 -0.267 11.012 -2.441 1.00105.70 C +ATOM 2692 NE ARG A1058 -0.997 10.452 -1.291 1.00119.40 N +ATOM 2693 CZ ARG A1058 -1.790 9.362 -1.293 1.00134.49 C +ATOM 2694 NH1 ARG A1058 -1.990 8.620 -2.394 1.00120.12 N +ATOM 2695 NH2 ARG A1058 -2.400 9.001 -0.157 1.00122.85 N1+ +ATOM 2696 H ARG A1058 -2.868 12.371 -5.537 1.00 67.56 H +ATOM 2697 HA ARG A1058 -1.012 14.506 -4.696 1.00 70.37 H +ATOM 2698 HB3 ARG A1058 0.576 12.656 -4.421 1.00 73.21 H +ATOM 2699 HB2 ARG A1058 -0.516 11.536 -5.188 1.00 73.21 H +ATOM 2700 HG3 ARG A1058 -2.147 11.782 -3.259 1.00 89.24 H +ATOM 2701 HG2 ARG A1058 -1.072 12.989 -2.605 1.00 89.24 H +ATOM 2702 HD3 ARG A1058 0.578 11.523 -1.980 1.00105.70 H +ATOM 2703 HD2 ARG A1058 0.168 10.261 -3.102 1.00105.70 H +ATOM 2704 HE ARG A1058 -0.910 10.974 -0.431 1.00119.40 H +ATOM 2705 HH12 ARG A1058 -2.574 7.793 -2.360 1.00120.12 H +ATOM 2706 HH11 ARG A1058 -1.525 8.863 -3.256 1.00120.12 H +ATOM 2707 HH22 ARG A1058 -2.991 8.183 -0.135 1.00122.85 H +ATOM 2708 HH21 ARG A1058 -2.266 9.536 0.689 1.00122.85 H +ATOM 2709 N GLU A1059 0.632 14.450 -6.673 1.00 74.50 N +ATOM 2710 CA GLU A1059 1.553 14.525 -7.807 1.00 74.23 C +ATOM 2711 C GLU A1059 2.254 13.163 -7.955 1.00 77.46 C +ATOM 2712 O GLU A1059 3.042 12.795 -7.083 1.00 79.77 O +ATOM 2713 CB GLU A1059 2.560 15.668 -7.559 1.00 78.25 C +ATOM 2714 CG GLU A1059 1.890 17.055 -7.402 1.00 89.76 C +ATOM 2715 CD GLU A1059 2.828 18.212 -7.020 1.00113.50 C +ATOM 2716 OE1 GLU A1059 4.065 18.018 -7.008 1.00107.60 O +ATOM 2717 OE2 GLU A1059 2.274 19.295 -6.731 1.00107.56 O1- +ATOM 2718 H GLU A1059 0.989 14.826 -5.807 1.00 74.50 H +ATOM 2719 HA GLU A1059 0.987 14.746 -8.714 1.00 74.23 H +ATOM 2720 HB3 GLU A1059 3.270 15.702 -8.387 1.00 78.25 H +ATOM 2721 HB2 GLU A1059 3.147 15.447 -6.666 1.00 78.25 H +ATOM 2722 HG3 GLU A1059 1.105 17.011 -6.647 1.00 89.76 H +ATOM 2723 HG2 GLU A1059 1.396 17.315 -8.337 1.00 89.76 H +ATOM 2724 N ASP A1060 1.895 12.418 -9.011 1.00 70.23 N +ATOM 2725 CA ASP A1060 2.226 11.001 -9.159 1.00 68.85 C +ATOM 2726 C ASP A1060 2.470 10.671 -10.644 1.00 68.50 C +ATOM 2727 O ASP A1060 1.778 11.208 -11.510 1.00 66.16 O +ATOM 2728 CB ASP A1060 1.134 10.133 -8.477 1.00 69.42 C +ATOM 2729 CG ASP A1060 1.308 8.615 -8.603 1.00 81.45 C +ATOM 2730 OD1 ASP A1060 0.565 8.022 -9.413 1.00 81.04 O +ATOM 2731 OD2 ASP A1060 2.259 8.097 -7.975 1.00 89.83 O1- +ATOM 2732 H ASP A1060 1.248 12.789 -9.693 1.00 70.23 H +ATOM 2733 HA ASP A1060 3.171 10.811 -8.645 1.00 68.85 H +ATOM 2734 HB3 ASP A1060 0.147 10.430 -8.837 1.00 69.42 H +ATOM 2735 HB2 ASP A1060 1.112 10.376 -7.413 1.00 69.42 H +ATOM 2736 N GLY A1061 3.463 9.803 -10.905 1.00 63.47 N +ATOM 2737 CA GLY A1061 3.919 9.458 -12.253 1.00 61.92 C +ATOM 2738 C GLY A1061 3.025 8.411 -12.936 1.00 61.80 C +ATOM 2739 O GLY A1061 2.926 8.424 -14.163 1.00 61.49 O +ATOM 2740 H GLY A1061 3.960 9.380 -10.133 1.00 63.47 H +ATOM 2741 HA3 GLY A1061 4.930 9.056 -12.184 1.00 61.92 H +ATOM 2742 HA2 GLY A1061 3.980 10.354 -12.873 1.00 61.92 H +ATOM 2743 N ASP A1062 2.365 7.532 -12.159 1.00 55.28 N +ATOM 2744 CA ASP A1062 1.462 6.477 -12.645 1.00 52.23 C +ATOM 2745 C ASP A1062 0.018 6.962 -12.892 1.00 50.35 C +ATOM 2746 O ASP A1062 -0.809 6.161 -13.330 1.00 49.00 O +ATOM 2747 CB ASP A1062 1.471 5.215 -11.744 1.00 54.90 C +ATOM 2748 CG ASP A1062 2.871 4.616 -11.542 1.00 73.36 C +ATOM 2749 OD1 ASP A1062 3.348 3.959 -12.494 1.00 75.14 O +ATOM 2750 OD2 ASP A1062 3.499 4.932 -10.507 1.00 82.10 O1- +ATOM 2751 H ASP A1062 2.477 7.575 -11.155 1.00 55.28 H +ATOM 2752 HA ASP A1062 1.824 6.157 -13.624 1.00 52.23 H +ATOM 2753 HB3 ASP A1062 0.835 4.437 -12.171 1.00 54.90 H +ATOM 2754 HB2 ASP A1062 1.050 5.454 -10.766 1.00 54.90 H +ATOM 2755 N SER A1063 -0.262 8.254 -12.645 1.00 43.08 N +ATOM 2756 CA SER A1063 -1.541 8.912 -12.926 1.00 39.71 C +ATOM 2757 C SER A1063 -1.834 8.917 -14.445 1.00 36.74 C +ATOM 2758 O SER A1063 -0.950 9.325 -15.200 1.00 35.65 O +ATOM 2759 CB SER A1063 -1.451 10.363 -12.416 1.00 44.05 C +ATOM 2760 OG SER A1063 -1.561 10.394 -11.008 1.00 56.19 O +ATOM 2761 H SER A1063 0.470 8.845 -12.278 1.00 43.08 H +ATOM 2762 HA SER A1063 -2.308 8.385 -12.360 1.00 39.71 H +ATOM 2763 HB3 SER A1063 -2.274 10.959 -12.814 1.00 44.05 H +ATOM 2764 HB2 SER A1063 -0.529 10.848 -12.736 1.00 44.05 H +ATOM 2765 HG SER A1063 -0.820 9.909 -10.633 1.00 56.19 H +ATOM 2766 N PRO A1064 -3.031 8.450 -14.878 1.00 30.99 N +ATOM 2767 CA PRO A1064 -3.409 8.434 -16.303 1.00 29.59 C +ATOM 2768 C PRO A1064 -3.804 9.836 -16.823 1.00 32.01 C +ATOM 2769 O PRO A1064 -4.987 10.123 -17.008 1.00 29.67 O +ATOM 2770 CB PRO A1064 -4.545 7.398 -16.344 1.00 29.56 C +ATOM 2771 CG PRO A1064 -5.231 7.543 -14.998 1.00 33.51 C +ATOM 2772 CD PRO A1064 -4.076 7.842 -14.049 1.00 30.17 C +ATOM 2773 HA PRO A1064 -2.580 8.066 -16.908 1.00 29.59 H +ATOM 2774 HB3 PRO A1064 -4.115 6.399 -16.418 1.00 29.56 H +ATOM 2775 HB2 PRO A1064 -5.230 7.518 -17.184 1.00 29.56 H +ATOM 2776 HG3 PRO A1064 -5.811 6.671 -14.703 1.00 33.51 H +ATOM 2777 HG2 PRO A1064 -5.910 8.392 -15.038 1.00 33.51 H +ATOM 2778 HD2 PRO A1064 -4.396 8.489 -13.233 1.00 30.17 H +ATOM 2779 HD3 PRO A1064 -3.692 6.913 -13.624 1.00 30.17 H +ATOM 2780 N VAL A1065 -2.786 10.690 -17.026 1.00 29.66 N +ATOM 2781 CA VAL A1065 -2.902 12.106 -17.382 1.00 29.04 C +ATOM 2782 C VAL A1065 -3.565 12.389 -18.746 1.00 30.30 C +ATOM 2783 O VAL A1065 -4.209 13.429 -18.873 1.00 30.19 O +ATOM 2784 CB VAL A1065 -1.522 12.819 -17.348 1.00 34.62 C +ATOM 2785 CG1 VAL A1065 -0.968 12.886 -15.914 1.00 34.92 C +ATOM 2786 CG2 VAL A1065 -0.478 12.246 -18.328 1.00 35.44 C +ATOM 2787 H VAL A1065 -1.845 10.366 -16.844 1.00 29.66 H +ATOM 2788 HA VAL A1065 -3.532 12.562 -16.618 1.00 29.04 H +ATOM 2789 HB VAL A1065 -1.673 13.855 -17.651 1.00 34.62 H +ATOM 2790 HG11 VAL A1065 -0.022 13.424 -15.880 1.00 34.92 H +ATOM 2791 HG12 VAL A1065 -1.661 13.400 -15.247 1.00 34.92 H +ATOM 2792 HG13 VAL A1065 -0.786 11.895 -15.503 1.00 34.92 H +ATOM 2793 HG21 VAL A1065 0.477 12.764 -18.227 1.00 35.44 H +ATOM 2794 HG22 VAL A1065 -0.296 11.188 -18.145 1.00 35.44 H +ATOM 2795 HG23 VAL A1065 -0.788 12.357 -19.367 1.00 35.44 H +ATOM 2796 N PHE A1066 -3.447 11.462 -19.715 1.00 25.62 N +ATOM 2797 CA PHE A1066 -4.084 11.560 -21.034 1.00 24.82 C +ATOM 2798 C PHE A1066 -5.578 11.163 -21.042 1.00 26.45 C +ATOM 2799 O PHE A1066 -6.220 11.285 -22.086 1.00 25.78 O +ATOM 2800 CB PHE A1066 -3.251 10.779 -22.074 1.00 26.47 C +ATOM 2801 CG PHE A1066 -1.844 11.322 -22.286 1.00 27.98 C +ATOM 2802 CD1 PHE A1066 -1.649 12.632 -22.772 1.00 31.46 C +ATOM 2803 CD2 PHE A1066 -0.713 10.538 -21.974 1.00 29.97 C +ATOM 2804 CE1 PHE A1066 -0.365 13.135 -22.936 1.00 33.77 C +ATOM 2805 CE2 PHE A1066 0.563 11.055 -22.150 1.00 33.43 C +ATOM 2806 CZ PHE A1066 0.737 12.349 -22.625 1.00 32.31 C +ATOM 2807 H PHE A1066 -2.904 10.626 -19.541 1.00 25.62 H +ATOM 2808 HA PHE A1066 -4.075 12.609 -21.337 1.00 24.82 H +ATOM 2809 HB3 PHE A1066 -3.756 10.782 -23.040 1.00 26.47 H +ATOM 2810 HB2 PHE A1066 -3.184 9.732 -21.779 1.00 26.47 H +ATOM 2811 HD1 PHE A1066 -2.496 13.256 -23.012 1.00 31.46 H +ATOM 2812 HD2 PHE A1066 -0.829 9.530 -21.608 1.00 29.97 H +ATOM 2813 HE1 PHE A1066 -0.222 14.140 -23.303 1.00 33.77 H +ATOM 2814 HE2 PHE A1066 1.426 10.449 -21.914 1.00 33.43 H +ATOM 2815 HZ PHE A1066 1.733 12.745 -22.753 1.00 32.31 H +ATOM 2816 N TRP A1067 -6.110 10.745 -19.880 1.00 22.72 N +ATOM 2817 CA TRP A1067 -7.531 10.523 -19.603 1.00 23.65 C +ATOM 2818 C TRP A1067 -8.099 11.559 -18.615 1.00 26.48 C +ATOM 2819 O TRP A1067 -9.285 11.467 -18.304 1.00 25.01 O +ATOM 2820 CB TRP A1067 -7.743 9.090 -19.059 1.00 21.85 C +ATOM 2821 CG TRP A1067 -7.607 7.990 -20.066 1.00 23.25 C +ATOM 2822 CD1 TRP A1067 -8.642 7.341 -20.645 1.00 25.76 C +ATOM 2823 CD2 TRP A1067 -6.398 7.444 -20.678 1.00 23.75 C +ATOM 2824 NE1 TRP A1067 -8.162 6.446 -21.576 1.00 25.21 N +ATOM 2825 CE2 TRP A1067 -6.788 6.472 -21.648 1.00 27.61 C +ATOM 2826 CE3 TRP A1067 -5.010 7.675 -20.529 1.00 25.53 C +ATOM 2827 CZ2 TRP A1067 -5.855 5.779 -22.436 1.00 27.61 C +ATOM 2828 CZ3 TRP A1067 -4.067 6.991 -21.323 1.00 27.51 C +ATOM 2829 CH2 TRP A1067 -4.488 6.046 -22.275 1.00 28.26 C +ATOM 2830 H TRP A1067 -5.501 10.650 -19.078 1.00 22.72 H +ATOM 2831 HA TRP A1067 -8.122 10.631 -20.512 1.00 23.65 H +ATOM 2832 HB3 TRP A1067 -8.742 8.988 -18.631 1.00 21.85 H +ATOM 2833 HB2 TRP A1067 -7.054 8.892 -18.237 1.00 21.85 H +ATOM 2834 HD1 TRP A1067 -9.684 7.521 -20.419 1.00 25.76 H +ATOM 2835 HE1 TRP A1067 -8.763 5.856 -22.143 1.00 25.21 H +ATOM 2836 HE3 TRP A1067 -4.665 8.393 -19.801 1.00 25.53 H +ATOM 2837 HZ2 TRP A1067 -6.179 5.054 -23.162 1.00 27.61 H +ATOM 2838 HZ3 TRP A1067 -3.015 7.191 -21.200 1.00 27.51 H +ATOM 2839 HH2 TRP A1067 -3.763 5.530 -22.885 1.00 28.26 H +ATOM 2840 N TYR A1068 -7.272 12.497 -18.115 1.00 25.06 N +ATOM 2841 CA TYR A1068 -7.642 13.429 -17.048 1.00 24.40 C +ATOM 2842 C TYR A1068 -8.088 14.804 -17.559 1.00 29.09 C +ATOM 2843 O TYR A1068 -7.539 15.325 -18.530 1.00 29.03 O +ATOM 2844 CB TYR A1068 -6.472 13.562 -16.048 1.00 25.40 C +ATOM 2845 CG TYR A1068 -6.380 12.528 -14.932 1.00 26.29 C +ATOM 2846 CD1 TYR A1068 -7.163 11.349 -14.925 1.00 27.65 C +ATOM 2847 CD2 TYR A1068 -5.512 12.778 -13.847 1.00 27.90 C +ATOM 2848 CE1 TYR A1068 -7.106 10.464 -13.835 1.00 28.32 C +ATOM 2849 CE2 TYR A1068 -5.448 11.886 -12.759 1.00 27.93 C +ATOM 2850 CZ TYR A1068 -6.256 10.733 -12.747 1.00 32.15 C +ATOM 2851 OH TYR A1068 -6.220 9.881 -11.685 1.00 34.10 O +ATOM 2852 H TYR A1068 -6.314 12.541 -18.432 1.00 25.06 H +ATOM 2853 HA TYR A1068 -8.495 13.017 -16.518 1.00 24.40 H +ATOM 2854 HB3 TYR A1068 -6.558 14.518 -15.532 1.00 25.40 H +ATOM 2855 HB2 TYR A1068 -5.525 13.618 -16.580 1.00 25.40 H +ATOM 2856 HD1 TYR A1068 -7.828 11.106 -15.737 1.00 27.65 H +ATOM 2857 HD2 TYR A1068 -4.905 13.672 -13.836 1.00 27.90 H +ATOM 2858 HE1 TYR A1068 -7.730 9.583 -13.840 1.00 28.32 H +ATOM 2859 HE2 TYR A1068 -4.789 12.095 -11.929 1.00 27.93 H +ATOM 2860 HH TYR A1068 -6.736 9.083 -11.841 1.00 34.10 H +ATOM 2861 N ALA A1069 -9.063 15.368 -16.828 1.00 26.27 N +ATOM 2862 CA ALA A1069 -9.621 16.707 -17.003 1.00 27.33 C +ATOM 2863 C ALA A1069 -8.659 17.817 -16.518 1.00 31.87 C +ATOM 2864 O ALA A1069 -7.763 17.513 -15.730 1.00 30.37 O +ATOM 2865 CB ALA A1069 -10.947 16.754 -16.231 1.00 27.85 C +ATOM 2866 H ALA A1069 -9.448 14.841 -16.054 1.00 26.27 H +ATOM 2867 HA ALA A1069 -9.810 16.823 -18.066 1.00 27.33 H +ATOM 2868 HB1 ALA A1069 -11.438 17.722 -16.320 1.00 27.85 H +ATOM 2869 HB2 ALA A1069 -11.646 16.004 -16.594 1.00 27.85 H +ATOM 2870 HB3 ALA A1069 -10.785 16.554 -15.172 1.00 27.85 H +ATOM 2871 N PRO A1070 -8.853 19.082 -16.970 1.00 28.98 N +ATOM 2872 CA PRO A1070 -7.923 20.191 -16.665 1.00 30.25 C +ATOM 2873 C PRO A1070 -7.700 20.518 -15.175 1.00 34.14 C +ATOM 2874 O PRO A1070 -6.573 20.852 -14.818 1.00 33.30 O +ATOM 2875 CB PRO A1070 -8.493 21.396 -17.433 1.00 33.24 C +ATOM 2876 CG PRO A1070 -9.331 20.784 -18.540 1.00 37.12 C +ATOM 2877 CD PRO A1070 -9.901 19.534 -17.888 1.00 31.16 C +ATOM 2878 HA PRO A1070 -6.962 19.920 -17.107 1.00 30.25 H +ATOM 2879 HB3 PRO A1070 -7.714 22.051 -17.825 1.00 33.24 H +ATOM 2880 HB2 PRO A1070 -9.134 22.001 -16.791 1.00 33.24 H +ATOM 2881 HG3 PRO A1070 -8.680 20.494 -19.364 1.00 37.12 H +ATOM 2882 HG2 PRO A1070 -10.095 21.455 -18.934 1.00 37.12 H +ATOM 2883 HD2 PRO A1070 -10.795 19.780 -17.314 1.00 31.16 H +ATOM 2884 HD3 PRO A1070 -10.174 18.813 -18.654 1.00 31.16 H +ATOM 2885 N GLU A1071 -8.744 20.397 -14.334 1.00 30.48 N +ATOM 2886 CA GLU A1071 -8.670 20.632 -12.886 1.00 31.43 C +ATOM 2887 C GLU A1071 -8.015 19.474 -12.104 1.00 36.54 C +ATOM 2888 O GLU A1071 -7.610 19.696 -10.965 1.00 37.63 O +ATOM 2889 CB GLU A1071 -10.061 21.021 -12.323 1.00 32.56 C +ATOM 2890 CG GLU A1071 -11.111 19.899 -12.136 1.00 35.76 C +ATOM 2891 CD GLU A1071 -11.663 19.243 -13.409 1.00 37.74 C +ATOM 2892 OE1 GLU A1071 -11.773 19.921 -14.455 1.00 31.58 O +ATOM 2893 OE2 GLU A1071 -12.001 18.047 -13.308 1.00 25.56 O1- +ATOM 2894 H GLU A1071 -9.652 20.128 -14.691 1.00 30.48 H +ATOM 2895 HA GLU A1071 -8.027 21.502 -12.737 1.00 31.43 H +ATOM 2896 HB3 GLU A1071 -10.485 21.824 -12.925 1.00 32.56 H +ATOM 2897 HB2 GLU A1071 -9.904 21.480 -11.346 1.00 32.56 H +ATOM 2898 HG3 GLU A1071 -11.971 20.327 -11.620 1.00 35.76 H +ATOM 2899 HG2 GLU A1071 -10.723 19.135 -11.462 1.00 35.76 H +ATOM 2900 N CYS A1072 -7.886 18.284 -12.717 1.00 32.49 N +ATOM 2901 CA CYS A1072 -7.132 17.152 -12.167 1.00 32.58 C +ATOM 2902 C CYS A1072 -5.622 17.310 -12.419 1.00 37.39 C +ATOM 2903 O CYS A1072 -4.826 16.835 -11.611 1.00 38.08 O +ATOM 2904 CB CYS A1072 -7.587 15.806 -12.759 1.00 31.25 C +ATOM 2905 SG CYS A1072 -9.352 15.554 -12.470 1.00 34.42 S +ATOM 2906 H CYS A1072 -8.257 18.161 -13.649 1.00 32.49 H +ATOM 2907 HA CYS A1072 -7.287 17.115 -11.087 1.00 32.58 H +ATOM 2908 HB3 CYS A1072 -7.039 14.977 -12.309 1.00 31.25 H +ATOM 2909 HB2 CYS A1072 -7.406 15.766 -13.832 1.00 31.25 H +ATOM 2910 HG CYS A1072 -9.290 15.627 -11.137 1.00 34.42 H +ATOM 2911 N LEU A1073 -5.266 17.967 -13.536 1.00 33.94 N +ATOM 2912 CA LEU A1073 -3.891 18.219 -13.963 1.00 35.43 C +ATOM 2913 C LEU A1073 -3.294 19.478 -13.307 1.00 43.48 C +ATOM 2914 O LEU A1073 -2.085 19.509 -13.081 1.00 44.33 O +ATOM 2915 CB LEU A1073 -3.869 18.390 -15.499 1.00 35.06 C +ATOM 2916 CG LEU A1073 -4.341 17.170 -16.321 1.00 37.87 C +ATOM 2917 CD1 LEU A1073 -4.517 17.552 -17.804 1.00 38.52 C +ATOM 2918 CD2 LEU A1073 -3.436 15.937 -16.139 1.00 39.19 C +ATOM 2919 H LEU A1073 -5.988 18.313 -14.153 1.00 33.94 H +ATOM 2920 HA LEU A1073 -3.265 17.368 -13.686 1.00 35.43 H +ATOM 2921 HB3 LEU A1073 -2.858 18.647 -15.817 1.00 35.06 H +ATOM 2922 HB2 LEU A1073 -4.489 19.252 -15.755 1.00 35.06 H +ATOM 2923 HG LEU A1073 -5.329 16.889 -15.963 1.00 37.87 H +ATOM 2924 HD11 LEU A1073 -5.382 17.049 -18.237 1.00 38.52 H +ATOM 2925 HD12 LEU A1073 -4.671 18.624 -17.940 1.00 38.52 H +ATOM 2926 HD13 LEU A1073 -3.644 17.286 -18.396 1.00 38.52 H +ATOM 2927 HD21 LEU A1073 -3.149 15.499 -17.094 1.00 39.19 H +ATOM 2928 HD22 LEU A1073 -2.519 16.169 -15.600 1.00 39.19 H +ATOM 2929 HD23 LEU A1073 -3.949 15.160 -15.574 1.00 39.19 H +ATOM 2930 N LYS A1074 -4.137 20.497 -13.064 1.00 42.49 N +ATOM 2931 CA LYS A1074 -3.729 21.836 -12.643 1.00 45.58 C +ATOM 2932 C LYS A1074 -3.934 22.044 -11.135 1.00 51.72 C +ATOM 2933 O LYS A1074 -2.973 22.372 -10.442 1.00 52.85 O +ATOM 2934 CB LYS A1074 -4.514 22.869 -13.483 1.00 49.18 C +ATOM 2935 CG LYS A1074 -4.055 24.328 -13.301 1.00 71.38 C +ATOM 2936 CD LYS A1074 -4.725 25.346 -14.249 1.00 85.44 C +ATOM 2937 CE LYS A1074 -6.183 25.718 -13.902 1.00 97.19 C +ATOM 2938 NZ LYS A1074 -7.173 24.740 -14.390 1.00104.18 N1+ +ATOM 2939 H LYS A1074 -5.112 20.390 -13.308 1.00 42.49 H +ATOM 2940 HA LYS A1074 -2.667 21.980 -12.852 1.00 45.58 H +ATOM 2941 HB3 LYS A1074 -5.576 22.781 -13.261 1.00 49.18 H +ATOM 2942 HB2 LYS A1074 -4.402 22.609 -14.535 1.00 49.18 H +ATOM 2943 HG3 LYS A1074 -2.977 24.371 -13.462 1.00 71.38 H +ATOM 2944 HG2 LYS A1074 -4.211 24.646 -12.269 1.00 71.38 H +ATOM 2945 HD3 LYS A1074 -4.664 24.985 -15.278 1.00 85.44 H +ATOM 2946 HD2 LYS A1074 -4.129 26.259 -14.237 1.00 85.44 H +ATOM 2947 HE3 LYS A1074 -6.429 26.674 -14.365 1.00 97.19 H +ATOM 2948 HE2 LYS A1074 -6.297 25.853 -12.826 1.00 97.19 H +ATOM 2949 HZ1 LYS A1074 -7.139 24.699 -15.403 1.00104.18 H +ATOM 2950 HZ2 LYS A1074 -6.976 23.827 -14.010 1.00104.18 H +ATOM 2951 HZ3 LYS A1074 -8.101 25.030 -14.113 1.00104.18 H +ATOM 2952 N GLU A1075 -5.180 21.863 -10.665 1.00 48.00 N +ATOM 2953 CA GLU A1075 -5.585 22.077 -9.272 1.00 49.76 C +ATOM 2954 C GLU A1075 -5.469 20.825 -8.390 1.00 53.28 C +ATOM 2955 O GLU A1075 -5.564 20.955 -7.169 1.00 53.10 O +ATOM 2956 CB GLU A1075 -7.027 22.637 -9.249 1.00 51.48 C +ATOM 2957 CG GLU A1075 -7.124 24.120 -9.674 1.00 66.34 C +ATOM 2958 CD GLU A1075 -6.547 25.137 -8.670 1.00 98.88 C +ATOM 2959 OE1 GLU A1075 -6.396 24.794 -7.475 1.00 95.63 O +ATOM 2960 OE2 GLU A1075 -6.278 26.270 -9.122 1.00 98.68 O1- +ATOM 2961 H GLU A1075 -5.913 21.578 -11.297 1.00 48.00 H +ATOM 2962 HA GLU A1075 -4.918 22.813 -8.819 1.00 49.76 H +ATOM 2963 HB3 GLU A1075 -7.494 22.492 -8.274 1.00 51.48 H +ATOM 2964 HB2 GLU A1075 -7.647 22.060 -9.934 1.00 51.48 H +ATOM 2965 HG3 GLU A1075 -8.175 24.373 -9.823 1.00 66.34 H +ATOM 2966 HG2 GLU A1075 -6.644 24.255 -10.644 1.00 66.34 H +ATOM 2967 N TYR A1076 -5.279 19.648 -9.014 1.00 50.13 N +ATOM 2968 CA TYR A1076 -5.184 18.331 -8.378 1.00 50.19 C +ATOM 2969 C TYR A1076 -6.446 17.957 -7.577 1.00 52.11 C +ATOM 2970 O TYR A1076 -6.327 17.366 -6.507 1.00 53.52 O +ATOM 2971 CB TYR A1076 -3.875 18.202 -7.561 1.00 54.13 C +ATOM 2972 CG TYR A1076 -2.614 18.454 -8.368 1.00 57.78 C +ATOM 2973 CD1 TYR A1076 -1.910 19.668 -8.226 1.00 62.12 C +ATOM 2974 CD2 TYR A1076 -2.156 17.481 -9.280 1.00 57.80 C +ATOM 2975 CE1 TYR A1076 -0.757 19.910 -8.998 1.00 64.82 C +ATOM 2976 CE2 TYR A1076 -1.005 17.725 -10.054 1.00 59.85 C +ATOM 2977 CZ TYR A1076 -0.305 18.940 -9.913 1.00 71.28 C +ATOM 2978 OH TYR A1076 0.811 19.178 -10.660 1.00 75.29 O +ATOM 2979 H TYR A1076 -5.206 19.646 -10.021 1.00 50.13 H +ATOM 2980 HA TYR A1076 -5.136 17.606 -9.189 1.00 50.19 H +ATOM 2981 HB3 TYR A1076 -3.793 17.199 -7.144 1.00 54.13 H +ATOM 2982 HB2 TYR A1076 -3.889 18.877 -6.704 1.00 54.13 H +ATOM 2983 HD1 TYR A1076 -2.257 20.423 -7.536 1.00 62.12 H +ATOM 2984 HD2 TYR A1076 -2.693 16.552 -9.399 1.00 57.80 H +ATOM 2985 HE1 TYR A1076 -0.223 20.842 -8.889 1.00 64.82 H +ATOM 2986 HE2 TYR A1076 -0.665 16.978 -10.756 1.00 59.85 H +ATOM 2987 HH TYR A1076 1.035 18.453 -11.248 1.00 75.29 H +ATOM 2988 N LYS A1077 -7.625 18.303 -8.117 1.00 44.81 N +ATOM 2989 CA LYS A1077 -8.935 17.968 -7.561 1.00 43.60 C +ATOM 2990 C LYS A1077 -9.643 17.020 -8.530 1.00 41.76 C +ATOM 2991 O LYS A1077 -9.712 17.322 -9.722 1.00 38.21 O +ATOM 2992 CB LYS A1077 -9.773 19.248 -7.392 1.00 46.62 C +ATOM 2993 CG LYS A1077 -9.225 20.227 -6.347 1.00 58.33 C +ATOM 2994 CD LYS A1077 -10.181 21.413 -6.133 1.00 67.59 C +ATOM 2995 CE LYS A1077 -9.692 22.437 -5.097 1.00 79.50 C +ATOM 2996 NZ LYS A1077 -8.547 23.225 -5.587 1.00 87.69 N1+ +ATOM 2997 H LYS A1077 -7.639 18.785 -9.007 1.00 44.81 H +ATOM 2998 HA LYS A1077 -8.838 17.480 -6.589 1.00 43.60 H +ATOM 2999 HB3 LYS A1077 -10.784 18.965 -7.093 1.00 46.62 H +ATOM 3000 HB2 LYS A1077 -9.869 19.760 -8.351 1.00 46.62 H +ATOM 3001 HG3 LYS A1077 -8.247 20.587 -6.666 1.00 58.33 H +ATOM 3002 HG2 LYS A1077 -9.067 19.705 -5.403 1.00 58.33 H +ATOM 3003 HD3 LYS A1077 -11.151 21.030 -5.811 1.00 67.59 H +ATOM 3004 HD2 LYS A1077 -10.370 21.908 -7.087 1.00 67.59 H +ATOM 3005 HE3 LYS A1077 -9.420 21.938 -4.166 1.00 79.50 H +ATOM 3006 HE2 LYS A1077 -10.500 23.130 -4.860 1.00 79.50 H +ATOM 3007 HZ1 LYS A1077 -8.803 23.715 -6.432 1.00 87.69 H +ATOM 3008 HZ2 LYS A1077 -8.267 23.900 -4.892 1.00 87.69 H +ATOM 3009 HZ3 LYS A1077 -7.769 22.614 -5.792 1.00 87.69 H +ATOM 3010 N PHE A1078 -10.177 15.913 -7.995 1.00 36.93 N +ATOM 3011 CA PHE A1078 -10.895 14.905 -8.764 1.00 34.49 C +ATOM 3012 C PHE A1078 -12.338 14.858 -8.243 1.00 39.60 C +ATOM 3013 O PHE A1078 -12.585 14.362 -7.144 1.00 40.48 O +ATOM 3014 CB PHE A1078 -10.163 13.553 -8.631 1.00 35.26 C +ATOM 3015 CG PHE A1078 -10.493 12.591 -9.753 1.00 34.98 C +ATOM 3016 CD1 PHE A1078 -9.616 12.456 -10.849 1.00 36.30 C +ATOM 3017 CD2 PHE A1078 -11.752 11.962 -9.802 1.00 35.94 C +ATOM 3018 CE1 PHE A1078 -9.990 11.692 -11.946 1.00 35.94 C +ATOM 3019 CE2 PHE A1078 -12.103 11.200 -10.902 1.00 37.30 C +ATOM 3020 CZ PHE A1078 -11.232 11.074 -11.975 1.00 34.53 C +ATOM 3021 H PHE A1078 -10.074 15.726 -7.005 1.00 36.93 H +ATOM 3022 HA PHE A1078 -10.911 15.172 -9.822 1.00 34.49 H +ATOM 3023 HB3 PHE A1078 -10.381 13.079 -7.673 1.00 35.26 H +ATOM 3024 HB2 PHE A1078 -9.086 13.717 -8.642 1.00 35.26 H +ATOM 3025 HD1 PHE A1078 -8.660 12.960 -10.852 1.00 36.30 H +ATOM 3026 HD2 PHE A1078 -12.462 12.090 -8.999 1.00 35.94 H +ATOM 3027 HE1 PHE A1078 -9.324 11.597 -12.788 1.00 35.94 H +ATOM 3028 HE2 PHE A1078 -13.078 10.743 -10.924 1.00 37.30 H +ATOM 3029 HZ PHE A1078 -11.523 10.502 -12.843 1.00 34.53 H +ATOM 3030 N TYR A1079 -13.251 15.383 -9.069 1.00 35.49 N +ATOM 3031 CA TYR A1079 -14.699 15.432 -8.867 1.00 35.71 C +ATOM 3032 C TYR A1079 -15.372 14.145 -9.384 1.00 36.13 C +ATOM 3033 O TYR A1079 -14.705 13.288 -9.964 1.00 33.76 O +ATOM 3034 CB TYR A1079 -15.243 16.673 -9.619 1.00 37.14 C +ATOM 3035 CG TYR A1079 -14.753 18.019 -9.104 1.00 41.82 C +ATOM 3036 CD1 TYR A1079 -15.584 18.803 -8.276 1.00 45.55 C +ATOM 3037 CD2 TYR A1079 -13.470 18.498 -9.452 1.00 42.95 C +ATOM 3038 CE1 TYR A1079 -15.127 20.039 -7.777 1.00 48.19 C +ATOM 3039 CE2 TYR A1079 -13.011 19.728 -8.945 1.00 44.97 C +ATOM 3040 CZ TYR A1079 -13.835 20.496 -8.101 1.00 54.63 C +ATOM 3041 OH TYR A1079 -13.381 21.681 -7.599 1.00 58.40 O +ATOM 3042 H TYR A1079 -12.940 15.728 -9.968 1.00 35.49 H +ATOM 3043 HA TYR A1079 -14.910 15.528 -7.804 1.00 35.71 H +ATOM 3044 HB3 TYR A1079 -16.331 16.687 -9.569 1.00 37.14 H +ATOM 3045 HB2 TYR A1079 -15.004 16.605 -10.682 1.00 37.14 H +ATOM 3046 HD1 TYR A1079 -16.571 18.454 -8.007 1.00 45.55 H +ATOM 3047 HD2 TYR A1079 -12.828 17.919 -10.099 1.00 42.95 H +ATOM 3048 HE1 TYR A1079 -15.767 20.629 -7.137 1.00 48.19 H +ATOM 3049 HE2 TYR A1079 -12.025 20.081 -9.205 1.00 44.97 H +ATOM 3050 HH TYR A1079 -14.028 22.123 -7.043 1.00 58.40 H +ATOM 3051 N TYR A1080 -16.702 14.042 -9.223 1.00 32.40 N +ATOM 3052 CA TYR A1080 -17.512 13.046 -9.939 1.00 30.87 C +ATOM 3053 C TYR A1080 -17.542 13.317 -11.455 1.00 32.51 C +ATOM 3054 O TYR A1080 -17.430 12.377 -12.238 1.00 30.72 O +ATOM 3055 CB TYR A1080 -18.938 12.999 -9.362 1.00 32.98 C +ATOM 3056 CG TYR A1080 -19.032 12.486 -7.936 1.00 35.85 C +ATOM 3057 CD1 TYR A1080 -18.695 11.147 -7.644 1.00 37.45 C +ATOM 3058 CD2 TYR A1080 -19.477 13.336 -6.902 1.00 38.07 C +ATOM 3059 CE1 TYR A1080 -18.818 10.655 -6.331 1.00 40.49 C +ATOM 3060 CE2 TYR A1080 -19.600 12.844 -5.588 1.00 40.41 C +ATOM 3061 CZ TYR A1080 -19.277 11.503 -5.305 1.00 44.30 C +ATOM 3062 OH TYR A1080 -19.410 11.026 -4.036 1.00 44.69 O +ATOM 3063 H TYR A1080 -17.208 14.750 -8.710 1.00 32.40 H +ATOM 3064 HA TYR A1080 -17.052 12.066 -9.794 1.00 30.87 H +ATOM 3065 HB3 TYR A1080 -19.560 12.345 -9.974 1.00 32.98 H +ATOM 3066 HB2 TYR A1080 -19.400 13.985 -9.425 1.00 32.98 H +ATOM 3067 HD1 TYR A1080 -18.346 10.490 -8.426 1.00 37.45 H +ATOM 3068 HD2 TYR A1080 -19.735 14.363 -7.111 1.00 38.07 H +ATOM 3069 HE1 TYR A1080 -18.566 9.627 -6.116 1.00 40.49 H +ATOM 3070 HE2 TYR A1080 -19.946 13.496 -4.799 1.00 40.41 H +ATOM 3071 HH TYR A1080 -19.090 10.127 -3.938 1.00 44.69 H +ATOM 3072 N ALA A1081 -17.605 14.604 -11.842 1.00 29.56 N +ATOM 3073 CA ALA A1081 -17.512 15.064 -13.228 1.00 27.95 C +ATOM 3074 C ALA A1081 -16.170 14.748 -13.915 1.00 27.99 C +ATOM 3075 O ALA A1081 -16.124 14.729 -15.142 1.00 26.14 O +ATOM 3076 CB ALA A1081 -17.798 16.573 -13.264 1.00 28.95 C +ATOM 3077 H ALA A1081 -17.713 15.325 -11.141 1.00 29.56 H +ATOM 3078 HA ALA A1081 -18.290 14.551 -13.796 1.00 27.95 H +ATOM 3079 HB1 ALA A1081 -17.793 16.956 -14.285 1.00 28.95 H +ATOM 3080 HB2 ALA A1081 -18.781 16.794 -12.847 1.00 28.95 H +ATOM 3081 HB3 ALA A1081 -17.061 17.135 -12.690 1.00 28.95 H +ATOM 3082 N SER A1082 -15.102 14.505 -13.138 1.00 25.39 N +ATOM 3083 CA SER A1082 -13.776 14.151 -13.646 1.00 24.95 C +ATOM 3084 C SER A1082 -13.745 12.745 -14.282 1.00 27.35 C +ATOM 3085 O SER A1082 -13.055 12.563 -15.284 1.00 26.99 O +ATOM 3086 CB SER A1082 -12.763 14.260 -12.500 1.00 28.68 C +ATOM 3087 OG SER A1082 -12.732 15.566 -11.967 1.00 33.92 O +ATOM 3088 H SER A1082 -15.195 14.533 -12.132 1.00 25.39 H +ATOM 3089 HA SER A1082 -13.498 14.869 -14.420 1.00 24.95 H +ATOM 3090 HB3 SER A1082 -11.764 14.000 -12.839 1.00 28.68 H +ATOM 3091 HB2 SER A1082 -13.008 13.569 -11.703 1.00 28.68 H +ATOM 3092 HG SER A1082 -12.333 16.169 -12.606 1.00 33.92 H +ATOM 3093 N ASP A1083 -14.537 11.799 -13.743 1.00 23.13 N +ATOM 3094 CA ASP A1083 -14.788 10.488 -14.354 1.00 22.18 C +ATOM 3095 C ASP A1083 -15.611 10.564 -15.651 1.00 25.02 C +ATOM 3096 O ASP A1083 -15.428 9.691 -16.496 1.00 23.63 O +ATOM 3097 CB ASP A1083 -15.474 9.498 -13.386 1.00 24.19 C +ATOM 3098 CG ASP A1083 -14.601 8.937 -12.259 1.00 28.00 C +ATOM 3099 OD1 ASP A1083 -13.433 8.581 -12.529 1.00 27.87 O +ATOM 3100 OD2 ASP A1083 -15.162 8.716 -11.167 1.00 31.18 O1- +ATOM 3101 H ASP A1083 -15.083 12.016 -12.921 1.00 23.13 H +ATOM 3102 HA ASP A1083 -13.818 10.082 -14.642 1.00 22.18 H +ATOM 3103 HB3 ASP A1083 -15.865 8.648 -13.943 1.00 24.19 H +ATOM 3104 HB2 ASP A1083 -16.333 9.997 -12.937 1.00 24.19 H +ATOM 3105 N VAL A1084 -16.478 11.581 -15.808 1.00 23.20 N +ATOM 3106 CA VAL A1084 -17.237 11.816 -17.043 1.00 22.46 C +ATOM 3107 C VAL A1084 -16.326 12.236 -18.215 1.00 25.25 C +ATOM 3108 O VAL A1084 -16.560 11.779 -19.334 1.00 23.49 O +ATOM 3109 CB VAL A1084 -18.378 12.855 -16.849 1.00 25.40 C +ATOM 3110 CG1 VAL A1084 -19.004 13.409 -18.149 1.00 24.52 C +ATOM 3111 CG2 VAL A1084 -19.467 12.272 -15.928 1.00 25.38 C +ATOM 3112 H VAL A1084 -16.590 12.265 -15.073 1.00 23.20 H +ATOM 3113 HA VAL A1084 -17.704 10.870 -17.322 1.00 22.46 H +ATOM 3114 HB VAL A1084 -17.970 13.719 -16.335 1.00 25.40 H +ATOM 3115 HG11 VAL A1084 -19.744 14.170 -17.923 1.00 24.52 H +ATOM 3116 HG12 VAL A1084 -18.280 13.911 -18.790 1.00 24.52 H +ATOM 3117 HG13 VAL A1084 -19.487 12.624 -18.732 1.00 24.52 H +ATOM 3118 HG21 VAL A1084 -20.235 13.007 -15.704 1.00 25.38 H +ATOM 3119 HG22 VAL A1084 -19.957 11.412 -16.385 1.00 25.38 H +ATOM 3120 HG23 VAL A1084 -19.053 11.952 -14.972 1.00 25.38 H +ATOM 3121 N TRP A1085 -15.279 13.034 -17.932 1.00 23.54 N +ATOM 3122 CA TRP A1085 -14.206 13.342 -18.882 1.00 23.20 C +ATOM 3123 C TRP A1085 -13.454 12.077 -19.319 1.00 25.99 C +ATOM 3124 O TRP A1085 -13.253 11.889 -20.518 1.00 26.38 O +ATOM 3125 CB TRP A1085 -13.269 14.426 -18.303 1.00 22.62 C +ATOM 3126 CG TRP A1085 -12.128 14.881 -19.175 1.00 22.84 C +ATOM 3127 CD1 TRP A1085 -11.055 14.132 -19.515 1.00 25.30 C +ATOM 3128 CD2 TRP A1085 -11.921 16.174 -19.828 1.00 22.79 C +ATOM 3129 NE1 TRP A1085 -10.233 14.839 -20.359 1.00 24.54 N +ATOM 3130 CE2 TRP A1085 -10.718 16.104 -20.594 1.00 26.50 C +ATOM 3131 CE3 TRP A1085 -12.618 17.404 -19.853 1.00 24.28 C +ATOM 3132 CZ2 TRP A1085 -10.252 17.180 -21.365 1.00 26.19 C +ATOM 3133 CZ3 TRP A1085 -12.152 18.496 -20.615 1.00 25.94 C +ATOM 3134 CH2 TRP A1085 -10.975 18.384 -21.378 1.00 26.22 C +ATOM 3135 H TRP A1085 -15.153 13.373 -16.988 1.00 23.54 H +ATOM 3136 HA TRP A1085 -14.660 13.744 -19.784 1.00 23.20 H +ATOM 3137 HB3 TRP A1085 -12.840 14.080 -17.363 1.00 22.62 H +ATOM 3138 HB2 TRP A1085 -13.860 15.308 -18.052 1.00 22.62 H +ATOM 3139 HD1 TRP A1085 -10.890 13.120 -19.184 1.00 25.30 H +ATOM 3140 HE1 TRP A1085 -9.371 14.455 -20.731 1.00 24.54 H +ATOM 3141 HE3 TRP A1085 -13.527 17.507 -19.285 1.00 24.28 H +ATOM 3142 HZ2 TRP A1085 -9.346 17.075 -21.938 1.00 26.19 H +ATOM 3143 HZ3 TRP A1085 -12.701 19.424 -20.620 1.00 25.94 H +ATOM 3144 HH2 TRP A1085 -10.626 19.223 -21.962 1.00 26.22 H +ATOM 3145 N SER A1086 -13.092 11.228 -18.343 1.00 23.27 N +ATOM 3146 CA SER A1086 -12.412 9.953 -18.565 1.00 22.29 C +ATOM 3147 C SER A1086 -13.274 8.947 -19.353 1.00 25.76 C +ATOM 3148 O SER A1086 -12.707 8.181 -20.130 1.00 25.35 O +ATOM 3149 CB SER A1086 -11.978 9.362 -17.215 1.00 24.31 C +ATOM 3150 OG SER A1086 -11.144 10.256 -16.504 1.00 27.11 O +ATOM 3151 H SER A1086 -13.281 11.465 -17.378 1.00 23.27 H +ATOM 3152 HA SER A1086 -11.518 10.152 -19.159 1.00 22.29 H +ATOM 3153 HB3 SER A1086 -11.420 8.439 -17.370 1.00 24.31 H +ATOM 3154 HB2 SER A1086 -12.840 9.115 -16.597 1.00 24.31 H +ATOM 3155 HG SER A1086 -10.415 10.519 -17.077 1.00 27.11 H +ATOM 3156 N PHE A1087 -14.612 9.007 -19.195 1.00 22.49 N +ATOM 3157 CA PHE A1087 -15.589 8.295 -20.022 1.00 21.87 C +ATOM 3158 C PHE A1087 -15.618 8.765 -21.483 1.00 26.76 C +ATOM 3159 O PHE A1087 -15.773 7.924 -22.363 1.00 27.22 O +ATOM 3160 CB PHE A1087 -16.998 8.282 -19.373 1.00 24.21 C +ATOM 3161 CG PHE A1087 -18.139 7.909 -20.310 1.00 25.86 C +ATOM 3162 CD1 PHE A1087 -18.280 6.574 -20.745 1.00 28.01 C +ATOM 3163 CD2 PHE A1087 -18.909 8.917 -20.932 1.00 26.70 C +ATOM 3164 CE1 PHE A1087 -19.174 6.264 -21.760 1.00 28.28 C +ATOM 3165 CE2 PHE A1087 -19.803 8.585 -21.941 1.00 28.37 C +ATOM 3166 CZ PHE A1087 -19.928 7.266 -22.358 1.00 26.26 C +ATOM 3167 H PHE A1087 -14.996 9.642 -18.508 1.00 22.49 H +ATOM 3168 HA PHE A1087 -15.264 7.254 -20.052 1.00 21.87 H +ATOM 3169 HB3 PHE A1087 -17.220 9.244 -18.916 1.00 24.21 H +ATOM 3170 HB2 PHE A1087 -17.001 7.559 -18.562 1.00 24.21 H +ATOM 3171 HD1 PHE A1087 -17.662 5.798 -20.320 1.00 28.01 H +ATOM 3172 HD2 PHE A1087 -18.781 9.951 -20.647 1.00 26.70 H +ATOM 3173 HE1 PHE A1087 -19.270 5.244 -22.097 1.00 28.28 H +ATOM 3174 HE2 PHE A1087 -20.388 9.359 -22.416 1.00 28.37 H +ATOM 3175 HZ PHE A1087 -20.613 7.022 -23.156 1.00 26.26 H +ATOM 3176 N GLY A1088 -15.463 10.078 -21.725 1.00 25.20 N +ATOM 3177 CA GLY A1088 -15.397 10.647 -23.072 1.00 24.53 C +ATOM 3178 C GLY A1088 -14.144 10.153 -23.812 1.00 25.56 C +ATOM 3179 O GLY A1088 -14.215 9.886 -25.010 1.00 24.64 O +ATOM 3180 H GLY A1088 -15.360 10.718 -20.948 1.00 25.20 H +ATOM 3181 HA3 GLY A1088 -15.369 11.734 -23.000 1.00 24.53 H +ATOM 3182 HA2 GLY A1088 -16.295 10.385 -23.634 1.00 24.53 H +ATOM 3183 N VAL A1089 -13.018 9.990 -23.092 1.00 22.27 N +ATOM 3184 CA VAL A1089 -11.773 9.430 -23.621 1.00 21.54 C +ATOM 3185 C VAL A1089 -11.845 7.892 -23.772 1.00 25.32 C +ATOM 3186 O VAL A1089 -11.253 7.367 -24.713 1.00 25.91 O +ATOM 3187 CB VAL A1089 -10.538 9.818 -22.757 1.00 24.92 C +ATOM 3188 CG1 VAL A1089 -9.205 9.300 -23.330 1.00 24.42 C +ATOM 3189 CG2 VAL A1089 -10.419 11.342 -22.593 1.00 24.24 C +ATOM 3190 H VAL A1089 -13.022 10.219 -22.107 1.00 22.27 H +ATOM 3191 HA VAL A1089 -11.612 9.844 -24.616 1.00 21.54 H +ATOM 3192 HB VAL A1089 -10.659 9.389 -21.761 1.00 24.92 H +ATOM 3193 HG11 VAL A1089 -8.358 9.619 -22.723 1.00 24.42 H +ATOM 3194 HG12 VAL A1089 -9.165 8.214 -23.374 1.00 24.42 H +ATOM 3195 HG13 VAL A1089 -9.045 9.679 -24.340 1.00 24.42 H +ATOM 3196 HG21 VAL A1089 -9.521 11.613 -22.042 1.00 24.24 H +ATOM 3197 HG22 VAL A1089 -10.373 11.837 -23.563 1.00 24.24 H +ATOM 3198 HG23 VAL A1089 -11.258 11.760 -22.043 1.00 24.24 H +ATOM 3199 N THR A1090 -12.615 7.201 -22.911 1.00 22.27 N +ATOM 3200 CA THR A1090 -12.918 5.771 -23.052 1.00 21.73 C +ATOM 3201 C THR A1090 -13.803 5.497 -24.282 1.00 24.89 C +ATOM 3202 O THR A1090 -13.496 4.581 -25.038 1.00 24.37 O +ATOM 3203 CB THR A1090 -13.638 5.177 -21.811 1.00 26.43 C +ATOM 3204 OG1 THR A1090 -12.855 5.394 -20.661 1.00 23.21 O +ATOM 3205 CG2 THR A1090 -13.917 3.664 -21.880 1.00 26.50 C +ATOM 3206 H THR A1090 -13.071 7.685 -22.149 1.00 22.27 H +ATOM 3207 HA THR A1090 -11.974 5.239 -23.187 1.00 21.73 H +ATOM 3208 HB THR A1090 -14.587 5.688 -21.652 1.00 26.43 H +ATOM 3209 HG1 THR A1090 -12.746 6.342 -20.526 1.00 23.21 H +ATOM 3210 HG21 THR A1090 -14.289 3.293 -20.925 1.00 26.50 H +ATOM 3211 HG22 THR A1090 -14.666 3.418 -22.633 1.00 26.50 H +ATOM 3212 HG23 THR A1090 -13.011 3.107 -22.118 1.00 26.50 H +ATOM 3213 N LEU A1091 -14.844 6.326 -24.480 1.00 21.38 N +ATOM 3214 CA LEU A1091 -15.754 6.315 -25.626 1.00 21.26 C +ATOM 3215 C LEU A1091 -15.027 6.594 -26.953 1.00 25.55 C +ATOM 3216 O LEU A1091 -15.338 5.943 -27.948 1.00 24.92 O +ATOM 3217 CB LEU A1091 -16.902 7.321 -25.358 1.00 21.18 C +ATOM 3218 CG LEU A1091 -18.043 7.343 -26.400 1.00 26.34 C +ATOM 3219 CD1 LEU A1091 -18.736 5.972 -26.517 1.00 27.66 C +ATOM 3220 CD2 LEU A1091 -19.046 8.478 -26.096 1.00 28.91 C +ATOM 3221 H LEU A1091 -15.031 7.043 -23.789 1.00 21.38 H +ATOM 3222 HA LEU A1091 -16.172 5.309 -25.684 1.00 21.26 H +ATOM 3223 HB3 LEU A1091 -16.476 8.322 -25.277 1.00 21.18 H +ATOM 3224 HB2 LEU A1091 -17.339 7.107 -24.381 1.00 21.18 H +ATOM 3225 HG LEU A1091 -17.612 7.573 -27.373 1.00 26.34 H +ATOM 3226 HD11 LEU A1091 -19.820 6.049 -26.604 1.00 27.66 H +ATOM 3227 HD12 LEU A1091 -18.386 5.428 -27.392 1.00 27.66 H +ATOM 3228 HD13 LEU A1091 -18.522 5.346 -25.651 1.00 27.66 H +ATOM 3229 HD21 LEU A1091 -19.158 9.136 -26.959 1.00 28.91 H +ATOM 3230 HD22 LEU A1091 -20.039 8.108 -25.839 1.00 28.91 H +ATOM 3231 HD23 LEU A1091 -18.721 9.099 -25.260 1.00 28.91 H +ATOM 3232 N TYR A1092 -14.031 7.499 -26.923 1.00 23.80 N +ATOM 3233 CA TYR A1092 -13.099 7.753 -28.021 1.00 23.59 C +ATOM 3234 C TYR A1092 -12.315 6.491 -28.425 1.00 28.07 C +ATOM 3235 O TYR A1092 -12.272 6.181 -29.614 1.00 28.26 O +ATOM 3236 CB TYR A1092 -12.173 8.936 -27.658 1.00 24.03 C +ATOM 3237 CG TYR A1092 -11.033 9.197 -28.626 1.00 25.49 C +ATOM 3238 CD1 TYR A1092 -11.301 9.688 -29.920 1.00 27.64 C +ATOM 3239 CD2 TYR A1092 -9.705 8.903 -28.251 1.00 25.28 C +ATOM 3240 CE1 TYR A1092 -10.251 9.863 -30.838 1.00 27.61 C +ATOM 3241 CE2 TYR A1092 -8.652 9.096 -29.166 1.00 25.84 C +ATOM 3242 CZ TYR A1092 -8.929 9.573 -30.462 1.00 31.24 C +ATOM 3243 OH TYR A1092 -7.926 9.744 -31.367 1.00 30.99 O +ATOM 3244 H TYR A1092 -13.854 8.006 -26.066 1.00 23.80 H +ATOM 3245 HA TYR A1092 -13.698 8.053 -28.883 1.00 23.59 H +ATOM 3246 HB3 TYR A1092 -11.731 8.761 -26.683 1.00 24.03 H +ATOM 3247 HB2 TYR A1092 -12.756 9.847 -27.538 1.00 24.03 H +ATOM 3248 HD1 TYR A1092 -12.315 9.900 -30.224 1.00 27.64 H +ATOM 3249 HD2 TYR A1092 -9.491 8.520 -27.264 1.00 25.28 H +ATOM 3250 HE1 TYR A1092 -10.457 10.196 -31.843 1.00 27.61 H +ATOM 3251 HE2 TYR A1092 -7.639 8.871 -28.867 1.00 25.84 H +ATOM 3252 HH TYR A1092 -7.106 9.333 -31.072 1.00 30.99 H +ATOM 3253 N GLU A1093 -11.768 5.761 -27.435 1.00 24.82 N +ATOM 3254 CA GLU A1093 -11.086 4.484 -27.646 1.00 23.87 C +ATOM 3255 C GLU A1093 -11.975 3.389 -28.258 1.00 29.02 C +ATOM 3256 O GLU A1093 -11.477 2.664 -29.115 1.00 29.63 O +ATOM 3257 CB GLU A1093 -10.427 3.973 -26.356 1.00 24.44 C +ATOM 3258 CG GLU A1093 -9.237 4.821 -25.884 1.00 27.04 C +ATOM 3259 CD GLU A1093 -8.637 4.226 -24.611 1.00 39.48 C +ATOM 3260 OE1 GLU A1093 -9.243 4.419 -23.533 1.00 26.77 O +ATOM 3261 OE2 GLU A1093 -7.591 3.554 -24.738 1.00 32.38 O1- +ATOM 3262 H GLU A1093 -11.845 6.074 -26.476 1.00 24.82 H +ATOM 3263 HA GLU A1093 -10.281 4.673 -28.357 1.00 23.87 H +ATOM 3264 HB3 GLU A1093 -10.087 2.947 -26.501 1.00 24.44 H +ATOM 3265 HB2 GLU A1093 -11.167 3.920 -25.560 1.00 24.44 H +ATOM 3266 HG3 GLU A1093 -9.531 5.852 -25.702 1.00 27.04 H +ATOM 3267 HG2 GLU A1093 -8.481 4.862 -26.670 1.00 27.04 H +ATOM 3268 N LEU A1094 -13.259 3.299 -27.860 1.00 26.56 N +ATOM 3269 CA LEU A1094 -14.192 2.306 -28.409 1.00 27.12 C +ATOM 3270 C LEU A1094 -14.478 2.531 -29.905 1.00 29.23 C +ATOM 3271 O LEU A1094 -14.481 1.561 -30.660 1.00 30.58 O +ATOM 3272 CB LEU A1094 -15.520 2.246 -27.615 1.00 27.75 C +ATOM 3273 CG LEU A1094 -15.421 2.018 -26.089 1.00 33.45 C +ATOM 3274 CD1 LEU A1094 -16.789 1.644 -25.482 1.00 34.25 C +ATOM 3275 CD2 LEU A1094 -14.323 1.027 -25.666 1.00 37.20 C +ATOM 3276 H LEU A1094 -13.614 3.919 -27.144 1.00 26.56 H +ATOM 3277 HA LEU A1094 -13.708 1.330 -28.327 1.00 27.12 H +ATOM 3278 HB3 LEU A1094 -16.113 1.436 -28.041 1.00 27.75 H +ATOM 3279 HB2 LEU A1094 -16.100 3.154 -27.790 1.00 27.75 H +ATOM 3280 HG LEU A1094 -15.166 2.977 -25.652 1.00 33.45 H +ATOM 3281 HD11 LEU A1094 -17.053 2.322 -24.669 1.00 34.25 H +ATOM 3282 HD12 LEU A1094 -17.592 1.700 -26.216 1.00 34.25 H +ATOM 3283 HD13 LEU A1094 -16.794 0.632 -25.076 1.00 34.25 H +ATOM 3284 HD21 LEU A1094 -14.466 0.703 -24.636 1.00 37.20 H +ATOM 3285 HD22 LEU A1094 -14.313 0.140 -26.299 1.00 37.20 H +ATOM 3286 HD23 LEU A1094 -13.335 1.487 -25.711 1.00 37.20 H +ATOM 3287 N LEU A1095 -14.672 3.802 -30.304 1.00 26.35 N +ATOM 3288 CA LEU A1095 -14.961 4.209 -31.682 1.00 28.85 C +ATOM 3289 C LEU A1095 -13.734 4.120 -32.619 1.00 32.34 C +ATOM 3290 O LEU A1095 -13.931 3.898 -33.813 1.00 33.48 O +ATOM 3291 CB LEU A1095 -15.577 5.632 -31.691 1.00 29.95 C +ATOM 3292 CG LEU A1095 -17.110 5.748 -31.482 1.00 37.01 C +ATOM 3293 CD1 LEU A1095 -17.928 4.993 -32.548 1.00 41.99 C +ATOM 3294 CD2 LEU A1095 -17.598 5.424 -30.060 1.00 37.43 C +ATOM 3295 H LEU A1095 -14.644 4.545 -29.618 1.00 26.35 H +ATOM 3296 HA LEU A1095 -15.694 3.506 -32.081 1.00 28.85 H +ATOM 3297 HB3 LEU A1095 -15.375 6.094 -32.658 1.00 29.95 H +ATOM 3298 HB2 LEU A1095 -15.062 6.260 -30.963 1.00 29.95 H +ATOM 3299 HG LEU A1095 -17.340 6.802 -31.630 1.00 37.01 H +ATOM 3300 HD11 LEU A1095 -18.648 5.658 -33.026 1.00 41.99 H +ATOM 3301 HD12 LEU A1095 -17.300 4.585 -33.335 1.00 41.99 H +ATOM 3302 HD13 LEU A1095 -18.483 4.155 -32.126 1.00 41.99 H +ATOM 3303 HD21 LEU A1095 -18.614 5.029 -30.052 1.00 37.43 H +ATOM 3304 HD22 LEU A1095 -16.973 4.692 -29.555 1.00 37.43 H +ATOM 3305 HD23 LEU A1095 -17.608 6.330 -29.455 1.00 37.43 H +ATOM 3306 N THR A1096 -12.506 4.251 -32.084 1.00 28.49 N +ATOM 3307 CA THR A1096 -11.253 3.995 -32.816 1.00 28.46 C +ATOM 3308 C THR A1096 -10.852 2.497 -32.815 1.00 34.09 C +ATOM 3309 O THR A1096 -9.856 2.153 -33.452 1.00 34.31 O +ATOM 3310 CB THR A1096 -10.059 4.808 -32.236 1.00 31.93 C +ATOM 3311 OG1 THR A1096 -9.741 4.419 -30.916 1.00 28.23 O +ATOM 3312 CG2 THR A1096 -10.258 6.329 -32.269 1.00 33.74 C +ATOM 3313 H THR A1096 -12.415 4.453 -31.098 1.00 28.49 H +ATOM 3314 HA THR A1096 -11.377 4.297 -33.856 1.00 28.46 H +ATOM 3315 HB THR A1096 -9.172 4.597 -32.833 1.00 31.93 H +ATOM 3316 HG1 THR A1096 -10.439 4.736 -30.336 1.00 28.23 H +ATOM 3317 HG21 THR A1096 -9.410 6.848 -31.821 1.00 33.74 H +ATOM 3318 HG22 THR A1096 -10.359 6.687 -33.292 1.00 33.74 H +ATOM 3319 HG23 THR A1096 -11.150 6.635 -31.735 1.00 33.74 H +ATOM 3320 N HIS A1097 -11.615 1.642 -32.103 1.00 31.69 N +ATOM 3321 CA HIS A1097 -11.381 0.204 -31.900 1.00 31.97 C +ATOM 3322 C HIS A1097 -10.062 -0.104 -31.165 1.00 33.69 C +ATOM 3323 O HIS A1097 -9.451 -1.146 -31.396 1.00 33.12 O +ATOM 3324 CB HIS A1097 -11.554 -0.597 -33.212 1.00 35.14 C +ATOM 3325 CG HIS A1097 -12.938 -0.518 -33.800 1.00 40.55 C +ATOM 3326 ND1 HIS A1097 -13.357 0.538 -34.617 1.00 43.74 N +ATOM 3327 CD2 HIS A1097 -13.982 -1.406 -33.645 1.00 43.94 C +ATOM 3328 CE1 HIS A1097 -14.618 0.257 -34.914 1.00 44.01 C +ATOM 3329 NE2 HIS A1097 -15.038 -0.885 -34.369 1.00 44.57 N +ATOM 3330 H HIS A1097 -12.425 2.012 -31.624 1.00 31.69 H +ATOM 3331 HA HIS A1097 -12.165 -0.123 -31.216 1.00 31.97 H +ATOM 3332 HB3 HIS A1097 -11.341 -1.653 -33.046 1.00 35.14 H +ATOM 3333 HB2 HIS A1097 -10.844 -0.264 -33.967 1.00 35.14 H +ATOM 3334 HD2 HIS A1097 -14.056 -2.331 -33.092 1.00 43.94 H +ATOM 3335 HE1 HIS A1097 -15.240 0.888 -35.531 1.00 44.01 H +ATOM 3336 HE2 HIS A1097 -15.963 -1.292 -34.456 1.00 44.57 H +ATOM 3337 N CYS A1098 -9.658 0.828 -30.285 1.00 28.70 N +ATOM 3338 CA CYS A1098 -8.478 0.796 -29.422 1.00 27.70 C +ATOM 3339 C CYS A1098 -7.155 0.700 -30.208 1.00 30.22 C +ATOM 3340 O CYS A1098 -6.198 0.093 -29.727 1.00 27.75 O +ATOM 3341 CB CYS A1098 -8.592 -0.268 -28.315 1.00 27.86 C +ATOM 3342 SG CYS A1098 -10.039 0.093 -27.277 1.00 31.27 S +ATOM 3343 H CYS A1098 -10.254 1.635 -30.150 1.00 28.70 H +ATOM 3344 HA CYS A1098 -8.453 1.767 -28.928 1.00 27.70 H +ATOM 3345 HB3 CYS A1098 -7.706 -0.255 -27.682 1.00 27.86 H +ATOM 3346 HB2 CYS A1098 -8.685 -1.270 -28.729 1.00 27.86 H +ATOM 3347 HG CYS A1098 -10.014 -1.059 -26.600 1.00 31.27 H +ATOM 3348 N ASP A1099 -7.130 1.319 -31.404 1.00 28.20 N +ATOM 3349 CA ASP A1099 -5.967 1.423 -32.283 1.00 29.09 C +ATOM 3350 C ASP A1099 -4.871 2.253 -31.590 1.00 32.04 C +ATOM 3351 O ASP A1099 -5.137 3.386 -31.191 1.00 29.80 O +ATOM 3352 CB ASP A1099 -6.383 2.011 -33.658 1.00 31.01 C +ATOM 3353 CG ASP A1099 -5.334 2.058 -34.786 1.00 42.86 C +ATOM 3354 OD1 ASP A1099 -4.205 1.546 -34.615 1.00 44.82 O +ATOM 3355 OD2 ASP A1099 -5.706 2.585 -35.856 1.00 55.40 O1- +ATOM 3356 H ASP A1099 -7.968 1.778 -31.732 1.00 28.20 H +ATOM 3357 HA ASP A1099 -5.599 0.408 -32.440 1.00 29.09 H +ATOM 3358 HB3 ASP A1099 -6.782 3.015 -33.511 1.00 31.01 H +ATOM 3359 HB2 ASP A1099 -7.232 1.442 -34.033 1.00 31.01 H +ATOM 3360 N SER A1100 -3.673 1.660 -31.457 1.00 30.26 N +ATOM 3361 CA SER A1100 -2.501 2.255 -30.813 1.00 30.30 C +ATOM 3362 C SER A1100 -2.007 3.557 -31.475 1.00 34.31 C +ATOM 3363 O SER A1100 -1.544 4.442 -30.757 1.00 34.07 O +ATOM 3364 CB SER A1100 -1.395 1.186 -30.688 1.00 35.14 C +ATOM 3365 OG SER A1100 -0.812 0.863 -31.936 1.00 49.21 O +ATOM 3366 H SER A1100 -3.544 0.722 -31.816 1.00 30.26 H +ATOM 3367 HA SER A1100 -2.810 2.508 -29.798 1.00 30.30 H +ATOM 3368 HB3 SER A1100 -1.789 0.278 -30.231 1.00 35.14 H +ATOM 3369 HB2 SER A1100 -0.604 1.548 -30.030 1.00 35.14 H +ATOM 3370 HG SER A1100 -0.171 0.161 -31.804 1.00 49.21 H +ATOM 3371 N SER A1101 -2.165 3.675 -32.806 1.00 31.40 N +ATOM 3372 CA SER A1101 -1.859 4.886 -33.572 1.00 31.93 C +ATOM 3373 C SER A1101 -2.867 6.034 -33.343 1.00 35.91 C +ATOM 3374 O SER A1101 -2.506 7.191 -33.557 1.00 36.89 O +ATOM 3375 CB SER A1101 -1.697 4.523 -35.064 1.00 36.50 C +ATOM 3376 OG SER A1101 -2.929 4.318 -35.729 1.00 42.36 O +ATOM 3377 H SER A1101 -2.558 2.902 -33.327 1.00 31.40 H +ATOM 3378 HA SER A1101 -0.886 5.241 -33.226 1.00 31.93 H +ATOM 3379 HB3 SER A1101 -1.073 3.636 -35.181 1.00 36.50 H +ATOM 3380 HB2 SER A1101 -1.179 5.333 -35.580 1.00 36.50 H +ATOM 3381 HG SER A1101 -3.291 3.462 -35.475 1.00 42.36 H +ATOM 3382 N GLN A1102 -4.091 5.700 -32.898 1.00 29.85 N +ATOM 3383 CA GLN A1102 -5.158 6.649 -32.581 1.00 28.09 C +ATOM 3384 C GLN A1102 -5.318 6.881 -31.067 1.00 29.55 C +ATOM 3385 O GLN A1102 -6.205 7.643 -30.690 1.00 27.73 O +ATOM 3386 CB GLN A1102 -6.487 6.161 -33.198 1.00 29.07 C +ATOM 3387 CG GLN A1102 -6.456 6.050 -34.735 1.00 37.94 C +ATOM 3388 CD GLN A1102 -7.845 5.775 -35.316 1.00 47.98 C +ATOM 3389 OE1 GLN A1102 -8.717 6.640 -35.277 1.00 45.96 O +ATOM 3390 NE2 GLN A1102 -8.059 4.581 -35.868 1.00 43.70 N +ATOM 3391 H GLN A1102 -4.308 4.725 -32.740 1.00 29.85 H +ATOM 3392 HA GLN A1102 -4.936 7.620 -33.021 1.00 28.09 H +ATOM 3393 HB3 GLN A1102 -7.282 6.854 -32.919 1.00 29.07 H +ATOM 3394 HB2 GLN A1102 -6.763 5.199 -32.764 1.00 29.07 H +ATOM 3395 HG3 GLN A1102 -5.755 5.277 -35.050 1.00 37.94 H +ATOM 3396 HG2 GLN A1102 -6.095 6.985 -35.164 1.00 37.94 H +ATOM 3397 HE22 GLN A1102 -8.960 4.358 -36.266 1.00 43.70 H +ATOM 3398 HE21 GLN A1102 -7.316 3.889 -35.901 1.00 43.70 H +ATOM 3399 N SER A1103 -4.496 6.236 -30.218 1.00 26.76 N +ATOM 3400 CA SER A1103 -4.636 6.266 -28.758 1.00 25.27 C +ATOM 3401 C SER A1103 -4.416 7.666 -28.134 1.00 28.60 C +ATOM 3402 O SER A1103 -3.673 8.456 -28.717 1.00 28.62 O +ATOM 3403 CB SER A1103 -3.733 5.180 -28.139 1.00 27.32 C +ATOM 3404 OG SER A1103 -2.362 5.531 -28.107 1.00 35.29 O +ATOM 3405 H SER A1103 -3.775 5.633 -30.588 1.00 26.76 H +ATOM 3406 HA SER A1103 -5.664 5.963 -28.587 1.00 25.27 H +ATOM 3407 HB3 SER A1103 -3.855 4.235 -28.667 1.00 27.32 H +ATOM 3408 HB2 SER A1103 -4.052 4.997 -27.114 1.00 27.32 H +ATOM 3409 HG SER A1103 -1.996 5.451 -28.995 1.00 35.29 H +ATOM 3410 N PRO A1104 -5.039 7.954 -26.962 1.00 25.17 N +ATOM 3411 CA PRO A1104 -4.893 9.264 -26.293 1.00 24.67 C +ATOM 3412 C PRO A1104 -3.456 9.762 -26.008 1.00 26.87 C +ATOM 3413 O PRO A1104 -3.206 10.927 -26.311 1.00 25.99 O +ATOM 3414 CB PRO A1104 -5.768 9.172 -25.030 1.00 26.01 C +ATOM 3415 CG PRO A1104 -6.761 8.063 -25.336 1.00 29.46 C +ATOM 3416 CD PRO A1104 -5.996 7.109 -26.241 1.00 25.85 C +ATOM 3417 HA PRO A1104 -5.359 9.984 -26.965 1.00 24.67 H +ATOM 3418 HB3 PRO A1104 -6.271 10.113 -24.806 1.00 26.01 H +ATOM 3419 HB2 PRO A1104 -5.186 8.913 -24.146 1.00 26.01 H +ATOM 3420 HG3 PRO A1104 -7.598 8.483 -25.894 1.00 29.46 H +ATOM 3421 HG2 PRO A1104 -7.161 7.577 -24.447 1.00 29.46 H +ATOM 3422 HD2 PRO A1104 -5.453 6.369 -25.652 1.00 25.85 H +ATOM 3423 HD3 PRO A1104 -6.704 6.583 -26.879 1.00 25.85 H +ATOM 3424 N PRO A1105 -2.512 8.903 -25.540 1.00 24.58 N +ATOM 3425 CA PRO A1105 -1.095 9.290 -25.409 1.00 24.76 C +ATOM 3426 C PRO A1105 -0.414 9.681 -26.728 1.00 29.78 C +ATOM 3427 O PRO A1105 0.275 10.696 -26.749 1.00 30.24 O +ATOM 3428 CB PRO A1105 -0.416 8.074 -24.751 1.00 25.88 C +ATOM 3429 CG PRO A1105 -1.547 7.335 -24.062 1.00 29.87 C +ATOM 3430 CD PRO A1105 -2.716 7.555 -25.010 1.00 25.57 C +ATOM 3431 HA PRO A1105 -1.051 10.139 -24.727 1.00 24.76 H +ATOM 3432 HB3 PRO A1105 0.372 8.361 -24.055 1.00 25.88 H +ATOM 3433 HB2 PRO A1105 0.031 7.420 -25.501 1.00 25.88 H +ATOM 3434 HG3 PRO A1105 -1.760 7.813 -23.106 1.00 29.87 H +ATOM 3435 HG2 PRO A1105 -1.332 6.283 -23.876 1.00 29.87 H +ATOM 3436 HD2 PRO A1105 -2.673 6.841 -25.829 1.00 25.57 H +ATOM 3437 HD3 PRO A1105 -3.660 7.421 -24.492 1.00 25.57 H +ATOM 3438 N THR A1106 -0.644 8.900 -27.798 1.00 26.99 N +ATOM 3439 CA THR A1106 -0.097 9.143 -29.134 1.00 27.47 C +ATOM 3440 C THR A1106 -0.563 10.483 -29.734 1.00 31.84 C +ATOM 3441 O THR A1106 0.284 11.263 -30.166 1.00 32.09 O +ATOM 3442 CB THR A1106 -0.470 7.995 -30.114 1.00 33.90 C +ATOM 3443 OG1 THR A1106 0.169 6.812 -29.680 1.00 35.61 O +ATOM 3444 CG2 THR A1106 -0.091 8.228 -31.588 1.00 32.59 C +ATOM 3445 H THR A1106 -1.225 8.079 -27.705 1.00 26.99 H +ATOM 3446 HA THR A1106 0.990 9.178 -29.039 1.00 27.47 H +ATOM 3447 HB THR A1106 -1.542 7.801 -30.070 1.00 33.90 H +ATOM 3448 HG1 THR A1106 1.077 6.817 -30.001 1.00 35.61 H +ATOM 3449 HG21 THR A1106 -0.167 7.307 -32.166 1.00 32.59 H +ATOM 3450 HG22 THR A1106 -0.747 8.958 -32.064 1.00 32.59 H +ATOM 3451 HG23 THR A1106 0.931 8.592 -31.679 1.00 32.59 H +ATOM 3452 N LYS A1107 -1.881 10.734 -29.718 1.00 27.48 N +ATOM 3453 CA LYS A1107 -2.498 11.914 -30.325 1.00 28.03 C +ATOM 3454 C LYS A1107 -2.239 13.220 -29.553 1.00 32.41 C +ATOM 3455 O LYS A1107 -2.116 14.260 -30.199 1.00 32.90 O +ATOM 3456 CB LYS A1107 -4.004 11.655 -30.524 1.00 29.00 C +ATOM 3457 CG LYS A1107 -4.332 10.463 -31.452 1.00 40.91 C +ATOM 3458 CD LYS A1107 -3.799 10.551 -32.893 1.00 47.46 C +ATOM 3459 CE LYS A1107 -4.424 11.691 -33.711 1.00 56.00 C +ATOM 3460 NZ LYS A1107 -3.900 11.720 -35.087 1.00 65.65 N1+ +ATOM 3461 H LYS A1107 -2.514 10.051 -29.322 1.00 27.48 H +ATOM 3462 HA LYS A1107 -2.042 12.056 -31.305 1.00 28.03 H +ATOM 3463 HB3 LYS A1107 -4.486 12.553 -30.910 1.00 29.00 H +ATOM 3464 HB2 LYS A1107 -4.459 11.467 -29.551 1.00 29.00 H +ATOM 3465 HG3 LYS A1107 -5.412 10.339 -31.485 1.00 40.91 H +ATOM 3466 HG2 LYS A1107 -3.949 9.546 -31.011 1.00 40.91 H +ATOM 3467 HD3 LYS A1107 -3.999 9.605 -33.395 1.00 47.46 H +ATOM 3468 HD2 LYS A1107 -2.713 10.638 -32.883 1.00 47.46 H +ATOM 3469 HE3 LYS A1107 -4.217 12.652 -33.244 1.00 56.00 H +ATOM 3470 HE2 LYS A1107 -5.507 11.575 -33.750 1.00 56.00 H +ATOM 3471 HZ1 LYS A1107 -2.898 11.867 -35.052 1.00 65.65 H +ATOM 3472 HZ2 LYS A1107 -4.094 10.843 -35.549 1.00 65.65 H +ATOM 3473 HZ3 LYS A1107 -4.332 12.478 -35.596 1.00 65.65 H +ATOM 3474 N PHE A1108 -2.117 13.159 -28.214 1.00 27.91 N +ATOM 3475 CA PHE A1108 -1.728 14.312 -27.396 1.00 26.74 C +ATOM 3476 C PHE A1108 -0.225 14.638 -27.463 1.00 30.76 C +ATOM 3477 O PHE A1108 0.112 15.819 -27.437 1.00 31.53 O +ATOM 3478 CB PHE A1108 -2.223 14.161 -25.939 1.00 27.18 C +ATOM 3479 CG PHE A1108 -3.708 14.423 -25.709 1.00 27.38 C +ATOM 3480 CD1 PHE A1108 -4.294 15.643 -26.113 1.00 29.59 C +ATOM 3481 CD2 PHE A1108 -4.499 13.500 -24.989 1.00 28.32 C +ATOM 3482 CE1 PHE A1108 -5.631 15.902 -25.840 1.00 30.31 C +ATOM 3483 CE2 PHE A1108 -5.834 13.775 -24.728 1.00 29.39 C +ATOM 3484 CZ PHE A1108 -6.397 14.972 -25.151 1.00 28.52 C +ATOM 3485 H PHE A1108 -2.248 12.280 -27.730 1.00 27.91 H +ATOM 3486 HA PHE A1108 -2.218 15.191 -27.816 1.00 26.74 H +ATOM 3487 HB3 PHE A1108 -1.680 14.842 -25.282 1.00 27.18 H +ATOM 3488 HB2 PHE A1108 -1.976 13.159 -25.590 1.00 27.18 H +ATOM 3489 HD1 PHE A1108 -3.706 16.390 -26.627 1.00 29.59 H +ATOM 3490 HD2 PHE A1108 -4.075 12.576 -24.629 1.00 28.32 H +ATOM 3491 HE1 PHE A1108 -6.075 16.835 -26.155 1.00 30.31 H +ATOM 3492 HE2 PHE A1108 -6.435 13.059 -24.188 1.00 29.39 H +ATOM 3493 HZ PHE A1108 -7.436 15.180 -24.942 1.00 28.52 H +ATOM 3494 N LEU A1109 0.650 13.622 -27.593 1.00 27.77 N +ATOM 3495 CA LEU A1109 2.100 13.811 -27.752 1.00 28.51 C +ATOM 3496 C LEU A1109 2.516 14.255 -29.168 1.00 34.25 C +ATOM 3497 O LEU A1109 3.626 14.765 -29.315 1.00 34.88 O +ATOM 3498 CB LEU A1109 2.860 12.542 -27.309 1.00 28.11 C +ATOM 3499 CG LEU A1109 2.842 12.310 -25.779 1.00 32.10 C +ATOM 3500 CD1 LEU A1109 3.338 10.893 -25.419 1.00 30.45 C +ATOM 3501 CD2 LEU A1109 3.605 13.410 -25.010 1.00 36.17 C +ATOM 3502 H LEU A1109 0.319 12.666 -27.597 1.00 27.77 H +ATOM 3503 HA LEU A1109 2.404 14.626 -27.095 1.00 28.51 H +ATOM 3504 HB3 LEU A1109 3.901 12.592 -27.634 1.00 28.11 H +ATOM 3505 HB2 LEU A1109 2.437 11.682 -27.830 1.00 28.11 H +ATOM 3506 HG LEU A1109 1.804 12.362 -25.449 1.00 32.10 H +ATOM 3507 HD11 LEU A1109 2.593 10.366 -24.822 1.00 30.45 H +ATOM 3508 HD12 LEU A1109 3.521 10.287 -26.306 1.00 30.45 H +ATOM 3509 HD13 LEU A1109 4.266 10.903 -24.848 1.00 30.45 H +ATOM 3510 HD21 LEU A1109 4.230 13.014 -24.210 1.00 36.17 H +ATOM 3511 HD22 LEU A1109 4.255 13.987 -25.667 1.00 36.17 H +ATOM 3512 HD23 LEU A1109 2.908 14.111 -24.549 1.00 36.17 H +ATOM 3513 N GLU A1110 1.626 14.116 -30.166 1.00 32.96 N +ATOM 3514 CA GLU A1110 1.757 14.754 -31.480 1.00 35.44 C +ATOM 3515 C GLU A1110 1.538 16.278 -31.416 1.00 38.81 C +ATOM 3516 O GLU A1110 2.214 17.004 -32.143 1.00 38.69 O +ATOM 3517 CB GLU A1110 0.776 14.106 -32.477 1.00 36.99 C +ATOM 3518 CG GLU A1110 1.234 12.724 -32.992 1.00 47.30 C +ATOM 3519 CD GLU A1110 0.184 11.941 -33.801 1.00 70.21 C +ATOM 3520 OE1 GLU A1110 -0.902 12.492 -34.093 1.00 64.58 O +ATOM 3521 OE2 GLU A1110 0.490 10.773 -34.124 1.00 65.32 O1- +ATOM 3522 H GLU A1110 0.748 13.648 -29.986 1.00 32.96 H +ATOM 3523 HA GLU A1110 2.773 14.593 -31.847 1.00 35.44 H +ATOM 3524 HB3 GLU A1110 0.605 14.769 -33.327 1.00 36.99 H +ATOM 3525 HB2 GLU A1110 -0.188 13.999 -31.980 1.00 36.99 H +ATOM 3526 HG3 GLU A1110 1.562 12.107 -32.159 1.00 47.30 H +ATOM 3527 HG2 GLU A1110 2.115 12.857 -33.622 1.00 47.30 H +ATOM 3528 N LEU A1111 0.621 16.731 -30.540 1.00 35.92 N +ATOM 3529 CA LEU A1111 0.318 18.147 -30.309 1.00 37.14 C +ATOM 3530 C LEU A1111 1.372 18.829 -29.418 1.00 40.62 C +ATOM 3531 O LEU A1111 1.740 19.971 -29.693 1.00 41.55 O +ATOM 3532 CB LEU A1111 -1.087 18.286 -29.673 1.00 36.92 C +ATOM 3533 CG LEU A1111 -2.260 17.801 -30.555 1.00 41.87 C +ATOM 3534 CD1 LEU A1111 -3.572 17.728 -29.743 1.00 41.05 C +ATOM 3535 CD2 LEU A1111 -2.410 18.636 -31.845 1.00 44.81 C +ATOM 3536 H LEU A1111 0.107 16.071 -29.975 1.00 35.92 H +ATOM 3537 HA LEU A1111 0.322 18.664 -31.270 1.00 37.14 H +ATOM 3538 HB3 LEU A1111 -1.265 19.329 -29.406 1.00 36.92 H +ATOM 3539 HB2 LEU A1111 -1.100 17.738 -28.731 1.00 36.92 H +ATOM 3540 HG LEU A1111 -2.038 16.781 -30.864 1.00 41.87 H +ATOM 3541 HD11 LEU A1111 -4.009 16.731 -29.803 1.00 41.05 H +ATOM 3542 HD12 LEU A1111 -3.410 17.942 -28.686 1.00 41.05 H +ATOM 3543 HD13 LEU A1111 -4.325 18.435 -30.089 1.00 41.05 H +ATOM 3544 HD21 LEU A1111 -3.440 18.931 -32.041 1.00 44.81 H +ATOM 3545 HD22 LEU A1111 -1.820 19.552 -31.810 1.00 44.81 H +ATOM 3546 HD23 LEU A1111 -2.074 18.066 -32.712 1.00 44.81 H +ATOM 3547 N ILE A1112 1.827 18.124 -28.368 1.00 34.80 N +ATOM 3548 CA ILE A1112 2.759 18.628 -27.356 1.00 34.93 C +ATOM 3549 C ILE A1112 4.230 18.572 -27.815 1.00 40.11 C +ATOM 3550 O ILE A1112 4.994 19.473 -27.471 1.00 41.74 O +ATOM 3551 CB ILE A1112 2.614 17.819 -26.027 1.00 36.99 C +ATOM 3552 CG1 ILE A1112 1.226 18.047 -25.391 1.00 35.84 C +ATOM 3553 CG2 ILE A1112 3.707 18.065 -24.963 1.00 37.00 C +ATOM 3554 CD1 ILE A1112 0.810 16.938 -24.417 1.00 35.00 C +ATOM 3555 H ILE A1112 1.452 17.199 -28.201 1.00 34.80 H +ATOM 3556 HA ILE A1112 2.514 19.672 -27.148 1.00 34.93 H +ATOM 3557 HB ILE A1112 2.677 16.764 -26.294 1.00 36.99 H +ATOM 3558 HG13 ILE A1112 0.460 18.112 -26.162 1.00 35.84 H +ATOM 3559 HG12 ILE A1112 1.208 19.011 -24.881 1.00 35.84 H +ATOM 3560 HG21 ILE A1112 3.496 17.533 -24.036 1.00 37.00 H +ATOM 3561 HG22 ILE A1112 4.688 17.726 -25.289 1.00 37.00 H +ATOM 3562 HG23 ILE A1112 3.786 19.123 -24.726 1.00 37.00 H +ATOM 3563 HD11 ILE A1112 -0.272 16.926 -24.293 1.00 35.00 H +ATOM 3564 HD12 ILE A1112 1.106 15.951 -24.774 1.00 35.00 H +ATOM 3565 HD13 ILE A1112 1.261 17.086 -23.438 1.00 35.00 H +ATOM 3566 N GLY A1113 4.598 17.509 -28.549 1.00 36.74 N +ATOM 3567 CA GLY A1113 5.986 17.125 -28.807 1.00 38.59 C +ATOM 3568 C GLY A1113 6.458 16.152 -27.712 1.00 41.94 C +ATOM 3569 O GLY A1113 5.723 15.847 -26.772 1.00 39.30 O +ATOM 3570 H GLY A1113 3.896 16.830 -28.812 1.00 36.74 H +ATOM 3571 HA3 GLY A1113 6.645 17.994 -28.846 1.00 38.59 H +ATOM 3572 HA2 GLY A1113 6.038 16.630 -29.777 1.00 38.59 H +ATOM 3573 N ILE A1114 7.697 15.653 -27.849 1.00 41.30 N +ATOM 3574 CA ILE A1114 8.305 14.668 -26.942 1.00 41.02 C +ATOM 3575 C ILE A1114 9.607 15.170 -26.275 1.00 47.14 C +ATOM 3576 O ILE A1114 10.221 14.411 -25.524 1.00 48.03 O +ATOM 3577 CB ILE A1114 8.578 13.319 -27.673 1.00 43.24 C +ATOM 3578 CG1 ILE A1114 9.541 13.438 -28.881 1.00 44.89 C +ATOM 3579 CG2 ILE A1114 7.256 12.629 -28.061 1.00 42.60 C +ATOM 3580 CD1 ILE A1114 10.047 12.085 -29.402 1.00 50.07 C +ATOM 3581 H ILE A1114 8.254 15.920 -28.647 1.00 41.30 H +ATOM 3582 HA ILE A1114 7.632 14.455 -26.109 1.00 41.02 H +ATOM 3583 HB ILE A1114 9.054 12.649 -26.955 1.00 43.24 H +ATOM 3584 HG13 ILE A1114 10.411 14.042 -28.624 1.00 44.89 H +ATOM 3585 HG12 ILE A1114 9.044 13.969 -29.694 1.00 44.89 H +ATOM 3586 HG21 ILE A1114 7.425 11.627 -28.454 1.00 42.60 H +ATOM 3587 HG22 ILE A1114 6.597 12.528 -27.198 1.00 42.60 H +ATOM 3588 HG23 ILE A1114 6.716 13.194 -28.821 1.00 42.60 H +ATOM 3589 HD11 ILE A1114 10.937 12.217 -30.019 1.00 50.07 H +ATOM 3590 HD12 ILE A1114 10.311 11.414 -28.585 1.00 50.07 H +ATOM 3591 HD13 ILE A1114 9.294 11.590 -30.015 1.00 50.07 H +ATOM 3592 N ALA A1115 9.991 16.433 -26.530 1.00 42.26 N +ATOM 3593 CA ALA A1115 11.194 17.067 -25.991 1.00 43.31 C +ATOM 3594 C ALA A1115 10.820 18.401 -25.327 1.00 48.36 C +ATOM 3595 O ALA A1115 11.240 19.462 -25.791 1.00 49.43 O +ATOM 3596 CB ALA A1115 12.223 17.220 -27.127 1.00 45.24 C +ATOM 3597 H ALA A1115 9.424 17.010 -27.133 1.00 42.26 H +ATOM 3598 HA ALA A1115 11.645 16.449 -25.212 1.00 43.31 H +ATOM 3599 HB1 ALA A1115 13.140 17.690 -26.770 1.00 45.24 H +ATOM 3600 HB2 ALA A1115 12.495 16.247 -27.537 1.00 45.24 H +ATOM 3601 HB3 ALA A1115 11.832 17.826 -27.946 1.00 45.24 H +ATOM 3602 N GLN A1116 10.012 18.309 -24.258 1.00 44.35 N +ATOM 3603 CA GLN A1116 9.464 19.450 -23.516 1.00 44.30 C +ATOM 3604 C GLN A1116 9.925 19.478 -22.046 1.00 49.79 C +ATOM 3605 O GLN A1116 9.447 20.327 -21.292 1.00 49.85 O +ATOM 3606 CB GLN A1116 7.918 19.420 -23.615 1.00 44.27 C +ATOM 3607 CG GLN A1116 7.347 19.441 -25.051 1.00 53.29 C +ATOM 3608 CD GLN A1116 7.835 20.599 -25.930 1.00 72.09 C +ATOM 3609 OE1 GLN A1116 8.158 20.396 -27.098 1.00 65.48 O +ATOM 3610 NE2 GLN A1116 7.883 21.818 -25.389 1.00 65.05 N +ATOM 3611 H GLN A1116 9.716 17.395 -23.938 1.00 44.35 H +ATOM 3612 HA GLN A1116 9.827 20.386 -23.941 1.00 44.30 H +ATOM 3613 HB3 GLN A1116 7.499 20.263 -23.064 1.00 44.27 H +ATOM 3614 HB2 GLN A1116 7.541 18.532 -23.106 1.00 44.27 H +ATOM 3615 HG3 GLN A1116 6.262 19.478 -25.007 1.00 53.29 H +ATOM 3616 HG2 GLN A1116 7.588 18.503 -25.555 1.00 53.29 H +ATOM 3617 HE22 GLN A1116 8.200 22.601 -25.942 1.00 65.05 H +ATOM 3618 HE21 GLN A1116 7.607 21.967 -24.430 1.00 65.05 H +ATOM 3619 N GLY A1117 10.844 18.574 -21.657 1.00 46.41 N +ATOM 3620 CA GLY A1117 11.368 18.465 -20.296 1.00 44.66 C +ATOM 3621 C GLY A1117 10.279 17.930 -19.358 1.00 42.63 C +ATOM 3622 O GLY A1117 9.610 16.945 -19.673 1.00 37.23 O +ATOM 3623 H GLY A1117 11.190 17.910 -22.334 1.00 46.41 H +ATOM 3624 HA3 GLY A1117 11.738 19.434 -19.957 1.00 44.66 H +ATOM 3625 HA2 GLY A1117 12.213 17.776 -20.293 1.00 44.66 H +ATOM 3626 N GLN A1118 10.122 18.593 -18.202 1.00 39.82 N +ATOM 3627 CA GLN A1118 9.103 18.311 -17.187 1.00 38.37 C +ATOM 3628 C GLN A1118 7.702 18.861 -17.532 1.00 40.30 C +ATOM 3629 O GLN A1118 6.772 18.611 -16.767 1.00 41.07 O +ATOM 3630 CB GLN A1118 9.579 18.887 -15.835 1.00 41.27 C +ATOM 3631 CG GLN A1118 10.836 18.198 -15.270 1.00 52.25 C +ATOM 3632 CD GLN A1118 11.326 18.877 -13.990 1.00 66.80 C +ATOM 3633 OE1 GLN A1118 11.669 20.058 -14.005 1.00 64.29 O +ATOM 3634 NE2 GLN A1118 11.383 18.133 -12.884 1.00 50.92 N +ATOM 3635 H GLN A1118 10.710 19.396 -18.014 1.00 39.82 H +ATOM 3636 HA GLN A1118 9.006 17.229 -17.079 1.00 38.37 H +ATOM 3637 HB3 GLN A1118 8.784 18.797 -15.092 1.00 41.27 H +ATOM 3638 HB2 GLN A1118 9.757 19.958 -15.946 1.00 41.27 H +ATOM 3639 HG3 GLN A1118 11.650 18.234 -15.995 1.00 52.25 H +ATOM 3640 HG2 GLN A1118 10.632 17.142 -15.085 1.00 52.25 H +ATOM 3641 HE22 GLN A1118 11.710 18.541 -12.020 1.00 50.92 H +ATOM 3642 HE21 GLN A1118 11.099 17.164 -12.899 1.00 50.92 H +ATOM 3643 N MET A1119 7.569 19.615 -18.638 1.00 34.93 N +ATOM 3644 CA MET A1119 6.375 20.393 -18.980 1.00 34.58 C +ATOM 3645 C MET A1119 5.309 19.636 -19.797 1.00 34.58 C +ATOM 3646 O MET A1119 4.432 20.303 -20.340 1.00 34.71 O +ATOM 3647 CB MET A1119 6.788 21.702 -19.694 1.00 38.63 C +ATOM 3648 CG MET A1119 7.827 22.543 -18.940 1.00 44.95 C +ATOM 3649 SD MET A1119 8.154 24.140 -19.731 1.00 52.97 S +ATOM 3650 CE MET A1119 9.330 24.826 -18.536 1.00 51.70 C +ATOM 3651 H MET A1119 8.371 19.756 -19.237 1.00 34.93 H +ATOM 3652 HA MET A1119 5.885 20.689 -18.052 1.00 34.58 H +ATOM 3653 HB3 MET A1119 5.908 22.328 -19.853 1.00 38.63 H +ATOM 3654 HB2 MET A1119 7.169 21.473 -20.690 1.00 38.63 H +ATOM 3655 HG3 MET A1119 8.773 22.006 -18.862 1.00 44.95 H +ATOM 3656 HG2 MET A1119 7.483 22.729 -17.922 1.00 44.95 H +ATOM 3657 HE1 MET A1119 9.653 25.818 -18.853 1.00 51.70 H +ATOM 3658 HE2 MET A1119 8.868 24.912 -17.553 1.00 51.70 H +ATOM 3659 HE3 MET A1119 10.208 24.186 -18.455 1.00 51.70 H +ATOM 3660 N THR A1120 5.357 18.294 -19.887 1.00 29.62 N +ATOM 3661 CA THR A1120 4.382 17.500 -20.655 1.00 28.01 C +ATOM 3662 C THR A1120 2.922 17.666 -20.173 1.00 30.48 C +ATOM 3663 O THR A1120 2.044 17.875 -21.008 1.00 31.09 O +ATOM 3664 CB THR A1120 4.714 15.984 -20.657 1.00 32.05 C +ATOM 3665 OG1 THR A1120 6.047 15.796 -21.089 1.00 33.94 O +ATOM 3666 CG2 THR A1120 3.806 15.122 -21.558 1.00 34.10 C +ATOM 3667 H THR A1120 6.099 17.780 -19.434 1.00 29.62 H +ATOM 3668 HA THR A1120 4.429 17.856 -21.687 1.00 28.01 H +ATOM 3669 HB THR A1120 4.654 15.596 -19.640 1.00 32.05 H +ATOM 3670 HG1 THR A1120 6.086 15.941 -22.042 1.00 33.94 H +ATOM 3671 HG21 THR A1120 4.157 14.090 -21.595 1.00 34.10 H +ATOM 3672 HG22 THR A1120 2.778 15.093 -21.197 1.00 34.10 H +ATOM 3673 HG23 THR A1120 3.789 15.501 -22.580 1.00 34.10 H +ATOM 3674 N VAL A1121 2.703 17.617 -18.846 1.00 28.98 N +ATOM 3675 CA VAL A1121 1.392 17.805 -18.215 1.00 29.28 C +ATOM 3676 C VAL A1121 0.911 19.271 -18.238 1.00 34.54 C +ATOM 3677 O VAL A1121 -0.286 19.494 -18.411 1.00 33.68 O +ATOM 3678 CB VAL A1121 1.377 17.249 -16.760 1.00 33.58 C +ATOM 3679 CG1 VAL A1121 0.177 17.681 -15.888 1.00 33.26 C +ATOM 3680 CG2 VAL A1121 1.457 15.714 -16.784 1.00 32.88 C +ATOM 3681 H VAL A1121 3.476 17.441 -18.218 1.00 28.98 H +ATOM 3682 HA VAL A1121 0.669 17.224 -18.791 1.00 29.28 H +ATOM 3683 HB VAL A1121 2.275 17.603 -16.253 1.00 33.58 H +ATOM 3684 HG11 VAL A1121 0.163 17.145 -14.938 1.00 33.26 H +ATOM 3685 HG12 VAL A1121 0.205 18.744 -15.644 1.00 33.26 H +ATOM 3686 HG13 VAL A1121 -0.765 17.478 -16.396 1.00 33.26 H +ATOM 3687 HG21 VAL A1121 1.485 15.304 -15.775 1.00 32.88 H +ATOM 3688 HG22 VAL A1121 0.594 15.285 -17.294 1.00 32.88 H +ATOM 3689 HG23 VAL A1121 2.350 15.362 -17.300 1.00 32.88 H +ATOM 3690 N LEU A1122 1.842 20.235 -18.115 1.00 32.43 N +ATOM 3691 CA LEU A1122 1.585 21.672 -18.261 1.00 33.01 C +ATOM 3692 C LEU A1122 1.097 22.028 -19.675 1.00 36.61 C +ATOM 3693 O LEU A1122 0.147 22.792 -19.813 1.00 35.87 O +ATOM 3694 CB LEU A1122 2.865 22.455 -17.871 1.00 35.17 C +ATOM 3695 CG LEU A1122 2.831 23.990 -18.076 1.00 42.10 C +ATOM 3696 CD1 LEU A1122 1.697 24.666 -17.275 1.00 43.87 C +ATOM 3697 CD2 LEU A1122 4.213 24.615 -17.788 1.00 45.28 C +ATOM 3698 H LEU A1122 2.802 19.973 -17.936 1.00 32.43 H +ATOM 3699 HA LEU A1122 0.790 21.933 -17.561 1.00 33.01 H +ATOM 3700 HB3 LEU A1122 3.699 22.056 -18.448 1.00 35.17 H +ATOM 3701 HB2 LEU A1122 3.102 22.243 -16.827 1.00 35.17 H +ATOM 3702 HG LEU A1122 2.640 24.189 -19.131 1.00 42.10 H +ATOM 3703 HD11 LEU A1122 2.023 25.573 -16.765 1.00 43.87 H +ATOM 3704 HD12 LEU A1122 0.879 24.954 -17.937 1.00 43.87 H +ATOM 3705 HD13 LEU A1122 1.280 24.004 -16.515 1.00 43.87 H +ATOM 3706 HD21 LEU A1122 4.553 25.207 -18.639 1.00 45.28 H +ATOM 3707 HD22 LEU A1122 4.206 25.272 -16.919 1.00 45.28 H +ATOM 3708 HD23 LEU A1122 4.975 23.858 -17.601 1.00 45.28 H +ATOM 3709 N ARG A1123 1.746 21.445 -20.692 1.00 32.17 N +ATOM 3710 CA ARG A1123 1.467 21.679 -22.105 1.00 32.60 C +ATOM 3711 C ARG A1123 0.200 20.951 -22.588 1.00 33.95 C +ATOM 3712 O ARG A1123 -0.493 21.472 -23.462 1.00 32.13 O +ATOM 3713 CB ARG A1123 2.736 21.303 -22.888 1.00 37.04 C +ATOM 3714 CG ARG A1123 2.892 21.997 -24.254 1.00 59.77 C +ATOM 3715 CD ARG A1123 4.363 22.141 -24.691 1.00 74.58 C +ATOM 3716 NE ARG A1123 5.119 23.067 -23.819 1.00 91.08 N +ATOM 3717 CZ ARG A1123 5.295 24.392 -23.966 1.00107.84 C +ATOM 3718 NH1 ARG A1123 4.844 25.057 -25.040 1.00 95.16 N +ATOM 3719 NH2 ARG A1123 5.939 25.067 -23.005 1.00 96.44 N1+ +ATOM 3720 H ARG A1123 2.526 20.832 -20.491 1.00 32.17 H +ATOM 3721 HA ARG A1123 1.305 22.752 -22.216 1.00 32.60 H +ATOM 3722 HB3 ARG A1123 2.821 20.221 -22.983 1.00 37.04 H +ATOM 3723 HB2 ARG A1123 3.583 21.603 -22.275 1.00 37.04 H +ATOM 3724 HG3 ARG A1123 2.490 23.004 -24.140 1.00 59.77 H +ATOM 3725 HG2 ARG A1123 2.293 21.525 -25.033 1.00 59.77 H +ATOM 3726 HD3 ARG A1123 4.461 22.348 -25.756 1.00 74.58 H +ATOM 3727 HD2 ARG A1123 4.854 21.184 -24.530 1.00 74.58 H +ATOM 3728 HE ARG A1123 5.455 22.651 -22.962 1.00 91.08 H +ATOM 3729 HH12 ARG A1123 4.979 26.054 -25.126 1.00 95.16 H +ATOM 3730 HH11 ARG A1123 4.356 24.557 -25.770 1.00 95.16 H +ATOM 3731 HH22 ARG A1123 6.066 26.066 -23.080 1.00 96.44 H +ATOM 3732 HH21 ARG A1123 6.276 24.592 -22.179 1.00 96.44 H +ATOM 3733 N LEU A1124 -0.112 19.805 -21.954 1.00 29.63 N +ATOM 3734 CA LEU A1124 -1.388 19.096 -22.055 1.00 27.63 C +ATOM 3735 C LEU A1124 -2.543 19.916 -21.454 1.00 32.17 C +ATOM 3736 O LEU A1124 -3.597 19.988 -22.075 1.00 30.80 O +ATOM 3737 CB LEU A1124 -1.248 17.704 -21.396 1.00 26.83 C +ATOM 3738 CG LEU A1124 -2.516 16.823 -21.323 1.00 30.02 C +ATOM 3739 CD1 LEU A1124 -3.141 16.553 -22.711 1.00 28.94 C +ATOM 3740 CD2 LEU A1124 -2.214 15.525 -20.543 1.00 30.63 C +ATOM 3741 H LEU A1124 0.538 19.434 -21.274 1.00 29.63 H +ATOM 3742 HA LEU A1124 -1.597 18.955 -23.116 1.00 27.63 H +ATOM 3743 HB3 LEU A1124 -0.887 17.844 -20.379 1.00 26.83 H +ATOM 3744 HB2 LEU A1124 -0.465 17.145 -21.905 1.00 26.83 H +ATOM 3745 HG LEU A1124 -3.267 17.355 -20.740 1.00 30.02 H +ATOM 3746 HD11 LEU A1124 -3.376 15.502 -22.874 1.00 28.94 H +ATOM 3747 HD12 LEU A1124 -4.075 17.103 -22.827 1.00 28.94 H +ATOM 3748 HD13 LEU A1124 -2.488 16.857 -23.527 1.00 28.94 H +ATOM 3749 HD21 LEU A1124 -2.585 14.631 -21.039 1.00 30.63 H +ATOM 3750 HD22 LEU A1124 -1.145 15.379 -20.382 1.00 30.63 H +ATOM 3751 HD23 LEU A1124 -2.678 15.549 -19.558 1.00 30.63 H +ATOM 3752 N THR A1125 -2.322 20.555 -20.291 1.00 30.97 N +ATOM 3753 CA THR A1125 -3.292 21.455 -19.661 1.00 31.58 C +ATOM 3754 C THR A1125 -3.564 22.701 -20.526 1.00 35.29 C +ATOM 3755 O THR A1125 -4.728 23.042 -20.712 1.00 34.46 O +ATOM 3756 CB THR A1125 -2.835 21.924 -18.252 1.00 40.93 C +ATOM 3757 OG1 THR A1125 -2.671 20.794 -17.421 1.00 39.64 O +ATOM 3758 CG2 THR A1125 -3.789 22.892 -17.526 1.00 41.19 C +ATOM 3759 H THR A1125 -1.430 20.452 -19.824 1.00 30.97 H +ATOM 3760 HA THR A1125 -4.231 20.908 -19.552 1.00 31.58 H +ATOM 3761 HB THR A1125 -1.860 22.404 -18.322 1.00 40.93 H +ATOM 3762 HG1 THR A1125 -1.976 20.241 -17.794 1.00 39.64 H +ATOM 3763 HG21 THR A1125 -3.407 23.132 -16.535 1.00 41.19 H +ATOM 3764 HG22 THR A1125 -3.900 23.840 -18.054 1.00 41.19 H +ATOM 3765 HG23 THR A1125 -4.782 22.457 -17.407 1.00 41.19 H +ATOM 3766 N GLU A1126 -2.501 23.309 -21.082 1.00 33.17 N +ATOM 3767 CA GLU A1126 -2.564 24.482 -21.955 1.00 34.02 C +ATOM 3768 C GLU A1126 -3.392 24.279 -23.235 1.00 37.28 C +ATOM 3769 O GLU A1126 -4.216 25.145 -23.522 1.00 35.08 O +ATOM 3770 CB GLU A1126 -1.143 24.993 -22.262 1.00 36.83 C +ATOM 3771 CG GLU A1126 -0.506 25.747 -21.070 1.00 44.51 C +ATOM 3772 CD GLU A1126 0.990 26.084 -21.204 1.00 58.80 C +ATOM 3773 OE1 GLU A1126 1.481 26.792 -20.298 1.00 49.54 O +ATOM 3774 OE2 GLU A1126 1.634 25.646 -22.185 1.00 45.75 O1- +ATOM 3775 H GLU A1126 -1.572 22.967 -20.873 1.00 33.17 H +ATOM 3776 HA GLU A1126 -3.075 25.262 -21.386 1.00 34.02 H +ATOM 3777 HB3 GLU A1126 -1.153 25.649 -23.133 1.00 36.83 H +ATOM 3778 HB2 GLU A1126 -0.524 24.139 -22.539 1.00 36.83 H +ATOM 3779 HG3 GLU A1126 -0.641 25.179 -20.151 1.00 44.51 H +ATOM 3780 HG2 GLU A1126 -1.051 26.680 -20.919 1.00 44.51 H +ATOM 3781 N LEU A1127 -3.213 23.152 -23.954 1.00 34.11 N +ATOM 3782 CA LEU A1127 -4.014 22.845 -25.150 1.00 33.79 C +ATOM 3783 C LEU A1127 -5.491 22.548 -24.835 1.00 35.23 C +ATOM 3784 O LEU A1127 -6.346 22.943 -25.626 1.00 34.81 O +ATOM 3785 CB LEU A1127 -3.321 21.794 -26.055 1.00 33.69 C +ATOM 3786 CG LEU A1127 -3.213 20.336 -25.549 1.00 37.11 C +ATOM 3787 CD1 LEU A1127 -4.490 19.501 -25.786 1.00 35.27 C +ATOM 3788 CD2 LEU A1127 -1.978 19.633 -26.146 1.00 40.08 C +ATOM 3789 H LEU A1127 -2.527 22.467 -23.671 1.00 34.11 H +ATOM 3790 HA LEU A1127 -4.026 23.762 -25.744 1.00 33.79 H +ATOM 3791 HB3 LEU A1127 -2.314 22.167 -26.235 1.00 33.69 H +ATOM 3792 HB2 LEU A1127 -3.792 21.791 -27.039 1.00 33.69 H +ATOM 3793 HG LEU A1127 -3.048 20.386 -24.476 1.00 37.11 H +ATOM 3794 HD11 LEU A1127 -4.753 18.940 -24.890 1.00 35.27 H +ATOM 3795 HD12 LEU A1127 -5.351 20.108 -26.056 1.00 35.27 H +ATOM 3796 HD13 LEU A1127 -4.367 18.778 -26.592 1.00 35.27 H +ATOM 3797 HD21 LEU A1127 -2.160 18.585 -26.384 1.00 40.08 H +ATOM 3798 HD22 LEU A1127 -1.629 20.117 -27.058 1.00 40.08 H +ATOM 3799 HD23 LEU A1127 -1.156 19.657 -25.433 1.00 40.08 H +ATOM 3800 N LEU A1128 -5.779 21.925 -23.675 1.00 30.68 N +ATOM 3801 CA LEU A1128 -7.149 21.698 -23.203 1.00 29.82 C +ATOM 3802 C LEU A1128 -7.868 23.003 -22.796 1.00 37.95 C +ATOM 3803 O LEU A1128 -9.078 23.099 -23.001 1.00 37.53 O +ATOM 3804 CB LEU A1128 -7.182 20.679 -22.042 1.00 28.63 C +ATOM 3805 CG LEU A1128 -6.730 19.245 -22.401 1.00 31.65 C +ATOM 3806 CD1 LEU A1128 -6.586 18.387 -21.126 1.00 31.42 C +ATOM 3807 CD2 LEU A1128 -7.611 18.567 -23.467 1.00 31.56 C +ATOM 3808 H LEU A1128 -5.032 21.625 -23.062 1.00 30.68 H +ATOM 3809 HA LEU A1128 -7.696 21.275 -24.042 1.00 29.82 H +ATOM 3810 HB3 LEU A1128 -8.195 20.625 -21.642 1.00 28.63 H +ATOM 3811 HB2 LEU A1128 -6.560 21.058 -21.229 1.00 28.63 H +ATOM 3812 HG LEU A1128 -5.745 19.305 -22.850 1.00 31.65 H +ATOM 3813 HD11 LEU A1128 -5.551 18.077 -20.987 1.00 31.42 H +ATOM 3814 HD12 LEU A1128 -6.877 18.930 -20.226 1.00 31.42 H +ATOM 3815 HD13 LEU A1128 -7.192 17.482 -21.154 1.00 31.42 H +ATOM 3816 HD21 LEU A1128 -7.634 17.483 -23.356 1.00 31.56 H +ATOM 3817 HD22 LEU A1128 -8.638 18.927 -23.434 1.00 31.56 H +ATOM 3818 HD23 LEU A1128 -7.222 18.763 -24.465 1.00 31.56 H +ATOM 3819 N GLU A1129 -7.122 23.993 -22.277 1.00 37.30 N +ATOM 3820 CA GLU A1129 -7.628 25.331 -21.956 1.00 38.66 C +ATOM 3821 C GLU A1129 -7.904 26.197 -23.204 1.00 42.10 C +ATOM 3822 O GLU A1129 -8.801 27.037 -23.141 1.00 42.78 O +ATOM 3823 CB GLU A1129 -6.670 26.032 -20.967 1.00 41.41 C +ATOM 3824 CG GLU A1129 -6.622 25.388 -19.556 1.00 54.54 C +ATOM 3825 CD GLU A1129 -7.801 25.679 -18.612 1.00 90.90 C +ATOM 3826 OE1 GLU A1129 -8.677 26.501 -18.958 1.00 94.26 O +ATOM 3827 OE2 GLU A1129 -7.797 25.060 -17.524 1.00 91.13 O1- +ATOM 3828 H GLU A1129 -6.137 23.838 -22.107 1.00 37.30 H +ATOM 3829 HA GLU A1129 -8.591 25.207 -21.456 1.00 38.66 H +ATOM 3830 HB3 GLU A1129 -6.907 27.094 -20.890 1.00 41.41 H +ATOM 3831 HB2 GLU A1129 -5.662 26.002 -21.380 1.00 41.41 H +ATOM 3832 HG3 GLU A1129 -5.711 25.719 -19.055 1.00 54.54 H +ATOM 3833 HG2 GLU A1129 -6.543 24.307 -19.642 1.00 54.54 H +ATOM 3834 N ARG A1130 -7.195 25.946 -24.324 1.00 37.87 N +ATOM 3835 CA ARG A1130 -7.499 26.535 -25.639 1.00 37.84 C +ATOM 3836 C ARG A1130 -8.697 25.873 -26.351 1.00 41.63 C +ATOM 3837 O ARG A1130 -9.138 26.406 -27.369 1.00 42.60 O +ATOM 3838 CB ARG A1130 -6.265 26.498 -26.566 1.00 37.09 C +ATOM 3839 CG ARG A1130 -5.073 27.342 -26.080 1.00 43.14 C +ATOM 3840 CD ARG A1130 -4.008 27.588 -27.166 1.00 47.74 C +ATOM 3841 NE ARG A1130 -3.331 26.356 -27.610 1.00 51.85 N +ATOM 3842 CZ ARG A1130 -2.239 25.772 -27.088 1.00 60.61 C +ATOM 3843 NH1 ARG A1130 -1.609 26.260 -26.010 1.00 54.41 N +ATOM 3844 NH2 ARG A1130 -1.770 24.664 -27.673 1.00 41.74 N1+ +ATOM 3845 H ARG A1130 -6.458 25.254 -24.302 1.00 37.87 H +ATOM 3846 HA ARG A1130 -7.769 27.582 -25.491 1.00 37.84 H +ATOM 3847 HB3 ARG A1130 -6.554 26.873 -27.549 1.00 37.09 H +ATOM 3848 HB2 ARG A1130 -5.950 25.465 -26.724 1.00 37.09 H +ATOM 3849 HG3 ARG A1130 -4.609 26.808 -25.257 1.00 43.14 H +ATOM 3850 HG2 ARG A1130 -5.394 28.295 -25.660 1.00 43.14 H +ATOM 3851 HD3 ARG A1130 -3.308 28.371 -26.873 1.00 47.74 H +ATOM 3852 HD2 ARG A1130 -4.508 27.966 -28.058 1.00 47.74 H +ATOM 3853 HE ARG A1130 -3.771 25.882 -28.391 1.00 51.85 H +ATOM 3854 HH12 ARG A1130 -0.771 25.815 -25.659 1.00 54.41 H +ATOM 3855 HH11 ARG A1130 -1.965 27.084 -25.548 1.00 54.41 H +ATOM 3856 HH22 ARG A1130 -0.975 24.169 -27.288 1.00 41.74 H +ATOM 3857 HH21 ARG A1130 -2.235 24.287 -28.490 1.00 41.74 H +ATOM 3858 N GLY A1131 -9.207 24.747 -25.824 1.00 36.22 N +ATOM 3859 CA GLY A1131 -10.366 24.048 -26.376 1.00 35.40 C +ATOM 3860 C GLY A1131 -9.974 22.960 -27.390 1.00 37.10 C +ATOM 3861 O GLY A1131 -10.871 22.416 -28.034 1.00 36.00 O +ATOM 3862 H GLY A1131 -8.801 24.371 -24.979 1.00 36.22 H +ATOM 3863 HA3 GLY A1131 -11.060 24.747 -26.845 1.00 35.40 H +ATOM 3864 HA2 GLY A1131 -10.909 23.585 -25.554 1.00 35.40 H +ATOM 3865 N GLU A1132 -8.676 22.623 -27.532 1.00 32.13 N +ATOM 3866 CA GLU A1132 -8.205 21.537 -28.397 1.00 31.71 C +ATOM 3867 C GLU A1132 -8.525 20.162 -27.793 1.00 33.67 C +ATOM 3868 O GLU A1132 -8.257 19.935 -26.613 1.00 31.64 O +ATOM 3869 CB GLU A1132 -6.694 21.640 -28.670 1.00 33.82 C +ATOM 3870 CG GLU A1132 -6.247 22.982 -29.287 1.00 48.90 C +ATOM 3871 CD GLU A1132 -4.778 23.022 -29.744 1.00 65.96 C +ATOM 3872 OE1 GLU A1132 -4.195 21.948 -30.019 1.00 51.67 O +ATOM 3873 OE2 GLU A1132 -4.249 24.151 -29.826 1.00 68.15 O1- +ATOM 3874 H GLU A1132 -7.970 23.086 -26.976 1.00 32.13 H +ATOM 3875 HA GLU A1132 -8.720 21.634 -29.353 1.00 31.71 H +ATOM 3876 HB3 GLU A1132 -6.426 20.815 -29.330 1.00 33.82 H +ATOM 3877 HB2 GLU A1132 -6.135 21.468 -27.752 1.00 33.82 H +ATOM 3878 HG3 GLU A1132 -6.417 23.786 -28.569 1.00 48.90 H +ATOM 3879 HG2 GLU A1132 -6.869 23.208 -30.154 1.00 48.90 H +ATOM 3880 N ARG A1133 -9.080 19.277 -28.631 1.00 30.19 N +ATOM 3881 CA ARG A1133 -9.515 17.933 -28.263 1.00 28.71 C +ATOM 3882 C ARG A1133 -8.945 16.892 -29.230 1.00 31.32 C +ATOM 3883 O ARG A1133 -8.505 17.230 -30.331 1.00 31.52 O +ATOM 3884 CB ARG A1133 -11.063 17.876 -28.305 1.00 28.69 C +ATOM 3885 CG ARG A1133 -11.789 18.793 -27.309 1.00 29.69 C +ATOM 3886 CD ARG A1133 -11.505 18.482 -25.831 1.00 29.80 C +ATOM 3887 NE ARG A1133 -12.141 19.468 -24.947 1.00 30.88 N +ATOM 3888 CZ ARG A1133 -11.592 20.560 -24.393 1.00 38.38 C +ATOM 3889 NH1 ARG A1133 -10.317 20.890 -24.594 1.00 29.25 N +ATOM 3890 NH2 ARG A1133 -12.340 21.342 -23.612 1.00 30.33 N1+ +ATOM 3891 H ARG A1133 -9.223 19.537 -29.599 1.00 30.19 H +ATOM 3892 HA ARG A1133 -9.150 17.666 -27.270 1.00 28.71 H +ATOM 3893 HB3 ARG A1133 -11.401 16.856 -28.123 1.00 28.69 H +ATOM 3894 HB2 ARG A1133 -11.407 18.118 -29.312 1.00 28.69 H +ATOM 3895 HG3 ARG A1133 -12.848 18.588 -27.471 1.00 29.69 H +ATOM 3896 HG2 ARG A1133 -11.659 19.851 -27.538 1.00 29.69 H +ATOM 3897 HD3 ARG A1133 -10.455 18.302 -25.603 1.00 29.80 H +ATOM 3898 HD2 ARG A1133 -12.018 17.554 -25.586 1.00 29.80 H +ATOM 3899 HE ARG A1133 -13.129 19.321 -24.780 1.00 30.88 H +ATOM 3900 HH12 ARG A1133 -9.923 21.702 -24.135 1.00 29.25 H +ATOM 3901 HH11 ARG A1133 -9.733 20.336 -25.209 1.00 29.25 H +ATOM 3902 HH22 ARG A1133 -11.950 22.154 -23.148 1.00 30.33 H +ATOM 3903 HH21 ARG A1133 -13.297 21.079 -23.419 1.00 30.33 H +ATOM 3904 N LEU A1134 -9.055 15.621 -28.811 1.00 26.90 N +ATOM 3905 CA LEU A1134 -8.918 14.425 -29.644 1.00 26.48 C +ATOM 3906 C LEU A1134 -9.928 14.480 -30.815 1.00 31.07 C +ATOM 3907 O LEU A1134 -11.084 14.845 -30.581 1.00 29.22 O +ATOM 3908 CB LEU A1134 -9.227 13.190 -28.766 1.00 25.80 C +ATOM 3909 CG LEU A1134 -8.165 12.863 -27.694 1.00 28.43 C +ATOM 3910 CD1 LEU A1134 -8.717 11.905 -26.614 1.00 27.29 C +ATOM 3911 CD2 LEU A1134 -6.854 12.349 -28.325 1.00 31.24 C +ATOM 3912 H LEU A1134 -9.416 15.453 -27.879 1.00 26.90 H +ATOM 3913 HA LEU A1134 -7.887 14.406 -29.992 1.00 26.48 H +ATOM 3914 HB3 LEU A1134 -9.362 12.309 -29.394 1.00 25.80 H +ATOM 3915 HB2 LEU A1134 -10.189 13.350 -28.280 1.00 25.80 H +ATOM 3916 HG LEU A1134 -7.928 13.796 -27.183 1.00 28.43 H +ATOM 3917 HD11 LEU A1134 -8.755 12.402 -25.644 1.00 27.29 H +ATOM 3918 HD12 LEU A1134 -9.729 11.570 -26.840 1.00 27.29 H +ATOM 3919 HD13 LEU A1134 -8.107 11.011 -26.487 1.00 27.29 H +ATOM 3920 HD21 LEU A1134 -5.992 12.885 -27.926 1.00 31.24 H +ATOM 3921 HD22 LEU A1134 -6.697 11.289 -28.144 1.00 31.24 H +ATOM 3922 HD23 LEU A1134 -6.840 12.471 -29.408 1.00 31.24 H +ATOM 3923 N PRO A1135 -9.478 14.161 -32.051 1.00 29.27 N +ATOM 3924 CA PRO A1135 -10.320 14.269 -33.257 1.00 29.71 C +ATOM 3925 C PRO A1135 -11.484 13.263 -33.276 1.00 33.63 C +ATOM 3926 O PRO A1135 -11.495 12.320 -32.486 1.00 33.51 O +ATOM 3927 CB PRO A1135 -9.324 14.011 -34.400 1.00 32.38 C +ATOM 3928 CG PRO A1135 -8.283 13.086 -33.794 1.00 35.83 C +ATOM 3929 CD PRO A1135 -8.159 13.605 -32.368 1.00 30.45 C +ATOM 3930 HA PRO A1135 -10.734 15.274 -33.346 1.00 29.71 H +ATOM 3931 HB3 PRO A1135 -8.853 14.953 -34.686 1.00 32.38 H +ATOM 3932 HB2 PRO A1135 -9.779 13.590 -35.298 1.00 32.38 H +ATOM 3933 HG3 PRO A1135 -7.340 13.077 -34.339 1.00 35.83 H +ATOM 3934 HG2 PRO A1135 -8.673 12.068 -33.776 1.00 35.83 H +ATOM 3935 HD2 PRO A1135 -7.859 12.805 -31.691 1.00 30.45 H +ATOM 3936 HD3 PRO A1135 -7.419 14.404 -32.314 1.00 30.45 H +ATOM 3937 N ARG A1136 -12.446 13.482 -34.185 1.00 30.63 N +ATOM 3938 CA ARG A1136 -13.533 12.542 -34.459 1.00 30.68 C +ATOM 3939 C ARG A1136 -12.962 11.261 -35.110 1.00 36.51 C +ATOM 3940 O ARG A1136 -12.376 11.380 -36.188 1.00 36.37 O +ATOM 3941 CB ARG A1136 -14.560 13.241 -35.376 1.00 28.69 C +ATOM 3942 CG ARG A1136 -15.806 12.379 -35.679 1.00 33.51 C +ATOM 3943 CD ARG A1136 -16.847 13.056 -36.590 1.00 37.56 C +ATOM 3944 NE ARG A1136 -16.358 13.227 -37.972 1.00 52.22 N +ATOM 3945 CZ ARG A1136 -16.281 12.291 -38.939 1.00 71.16 C +ATOM 3946 NH1 ARG A1136 -15.733 12.618 -40.115 1.00 60.58 N +ATOM 3947 NH2 ARG A1136 -16.728 11.038 -38.774 1.00 53.25 N1+ +ATOM 3948 H ARG A1136 -12.389 14.291 -34.792 1.00 30.63 H +ATOM 3949 HA ARG A1136 -14.039 12.330 -33.523 1.00 30.68 H +ATOM 3950 HB3 ARG A1136 -14.076 13.535 -36.309 1.00 28.69 H +ATOM 3951 HB2 ARG A1136 -14.883 14.169 -34.905 1.00 28.69 H +ATOM 3952 HG3 ARG A1136 -16.278 12.004 -34.771 1.00 33.51 H +ATOM 3953 HG2 ARG A1136 -15.454 11.489 -36.199 1.00 33.51 H +ATOM 3954 HD3 ARG A1136 -16.998 14.074 -36.231 1.00 37.56 H +ATOM 3955 HD2 ARG A1136 -17.825 12.577 -36.532 1.00 37.56 H +ATOM 3956 HE ARG A1136 -15.982 14.141 -38.177 1.00 52.22 H +ATOM 3957 HH12 ARG A1136 -15.652 11.923 -40.844 1.00 60.58 H +ATOM 3958 HH11 ARG A1136 -15.382 13.551 -40.280 1.00 60.58 H +ATOM 3959 HH22 ARG A1136 -16.634 10.363 -39.522 1.00 53.25 H +ATOM 3960 HH21 ARG A1136 -17.185 10.766 -37.912 1.00 53.25 H +ATOM 3961 N PRO A1137 -13.133 10.074 -34.473 1.00 34.19 N +ATOM 3962 CA PRO A1137 -12.794 8.777 -35.100 1.00 34.79 C +ATOM 3963 C PRO A1137 -13.518 8.551 -36.438 1.00 39.69 C +ATOM 3964 O PRO A1137 -14.654 9.000 -36.591 1.00 37.63 O +ATOM 3965 CB PRO A1137 -13.235 7.730 -34.059 1.00 35.61 C +ATOM 3966 CG PRO A1137 -13.270 8.479 -32.741 1.00 38.50 C +ATOM 3967 CD PRO A1137 -13.716 9.872 -33.145 1.00 34.62 C +ATOM 3968 HA PRO A1137 -11.711 8.740 -35.234 1.00 34.79 H +ATOM 3969 HB3 PRO A1137 -12.572 6.866 -34.029 1.00 35.61 H +ATOM 3970 HB2 PRO A1137 -14.230 7.351 -34.286 1.00 35.61 H +ATOM 3971 HG3 PRO A1137 -12.259 8.534 -32.343 1.00 38.50 H +ATOM 3972 HG2 PRO A1137 -13.904 8.021 -31.984 1.00 38.50 H +ATOM 3973 HD2 PRO A1137 -14.802 9.926 -33.221 1.00 34.62 H +ATOM 3974 HD3 PRO A1137 -13.386 10.595 -32.401 1.00 34.62 H +ATOM 3975 N ASP A1138 -12.853 7.868 -37.383 1.00 39.28 N +ATOM 3976 CA ASP A1138 -13.426 7.546 -38.693 1.00 41.69 C +ATOM 3977 C ASP A1138 -14.685 6.666 -38.532 1.00 47.14 C +ATOM 3978 O ASP A1138 -14.612 5.633 -37.867 1.00 46.83 O +ATOM 3979 CB ASP A1138 -12.387 6.871 -39.624 1.00 45.59 C +ATOM 3980 CG ASP A1138 -12.841 6.652 -41.080 1.00 68.02 C +ATOM 3981 OD1 ASP A1138 -13.557 7.527 -41.620 1.00 70.17 O +ATOM 3982 OD2 ASP A1138 -12.365 5.662 -41.676 1.00 78.75 O1- +ATOM 3983 H ASP A1138 -11.925 7.516 -37.195 1.00 39.28 H +ATOM 3984 HA ASP A1138 -13.719 8.501 -39.135 1.00 41.69 H +ATOM 3985 HB3 ASP A1138 -12.074 5.921 -39.186 1.00 45.59 H +ATOM 3986 HB2 ASP A1138 -11.481 7.478 -39.648 1.00 45.59 H +ATOM 3987 N LYS A1139 -15.800 7.116 -39.131 1.00 45.46 N +ATOM 3988 CA LYS A1139 -17.138 6.507 -39.107 1.00 46.10 C +ATOM 3989 C LYS A1139 -17.911 6.699 -37.781 1.00 48.03 C +ATOM 3990 O LYS A1139 -19.010 6.158 -37.663 1.00 49.27 O +ATOM 3991 CB LYS A1139 -17.123 5.027 -39.585 1.00 50.14 C +ATOM 3992 CG LYS A1139 -16.482 4.798 -40.972 1.00 69.71 C +ATOM 3993 CD LYS A1139 -17.332 5.278 -42.167 1.00 83.93 C +ATOM 3994 CE LYS A1139 -18.382 4.259 -42.647 1.00 98.25 C +ATOM 3995 NZ LYS A1139 -17.770 3.130 -43.374 1.00107.70 N1+ +ATOM 3996 H LYS A1139 -15.734 7.966 -39.674 1.00 45.46 H +ATOM 3997 HA LYS A1139 -17.712 7.081 -39.834 1.00 46.10 H +ATOM 3998 HB3 LYS A1139 -18.137 4.626 -39.598 1.00 50.14 H +ATOM 3999 HB2 LYS A1139 -16.590 4.415 -38.858 1.00 50.14 H +ATOM 4000 HG3 LYS A1139 -16.252 3.738 -41.079 1.00 69.71 H +ATOM 4001 HG2 LYS A1139 -15.512 5.290 -41.017 1.00 69.71 H +ATOM 4002 HD3 LYS A1139 -16.672 5.557 -42.990 1.00 83.93 H +ATOM 4003 HD2 LYS A1139 -17.850 6.199 -41.901 1.00 83.93 H +ATOM 4004 HE3 LYS A1139 -19.082 4.749 -43.326 1.00 98.25 H +ATOM 4005 HE2 LYS A1139 -18.968 3.879 -41.809 1.00 98.25 H +ATOM 4006 HZ1 LYS A1139 -17.132 2.641 -42.762 1.00107.70 H +ATOM 4007 HZ2 LYS A1139 -18.490 2.494 -43.686 1.00107.70 H +ATOM 4008 HZ3 LYS A1139 -17.261 3.480 -44.174 1.00107.70 H +ATOM 4009 N CYS A1140 -17.379 7.501 -36.836 1.00 40.64 N +ATOM 4010 CA CYS A1140 -18.096 7.964 -35.642 1.00 37.44 C +ATOM 4011 C CYS A1140 -19.135 9.023 -36.075 1.00 40.28 C +ATOM 4012 O CYS A1140 -18.716 10.015 -36.674 1.00 40.75 O +ATOM 4013 CB CYS A1140 -17.119 8.571 -34.608 1.00 35.57 C +ATOM 4014 SG CYS A1140 -17.956 9.233 -33.132 1.00 37.88 S +ATOM 4015 H CYS A1140 -16.464 7.904 -36.986 1.00 40.64 H +ATOM 4016 HA CYS A1140 -18.547 7.094 -35.169 1.00 37.44 H +ATOM 4017 HB3 CYS A1140 -16.551 9.391 -35.044 1.00 35.57 H +ATOM 4018 HB2 CYS A1140 -16.407 7.814 -34.285 1.00 35.57 H +ATOM 4019 HG CYS A1140 -18.601 10.222 -33.759 1.00 37.88 H +ATOM 4020 N PRO A1141 -20.442 8.825 -35.776 1.00 34.69 N +ATOM 4021 CA PRO A1141 -21.483 9.846 -36.018 1.00 34.83 C +ATOM 4022 C PRO A1141 -21.161 11.214 -35.391 1.00 36.98 C +ATOM 4023 O PRO A1141 -20.604 11.262 -34.294 1.00 34.16 O +ATOM 4024 CB PRO A1141 -22.754 9.238 -35.404 1.00 36.57 C +ATOM 4025 CG PRO A1141 -22.512 7.741 -35.389 1.00 40.74 C +ATOM 4026 CD PRO A1141 -21.014 7.635 -35.148 1.00 36.09 C +ATOM 4027 HA PRO A1141 -21.603 9.941 -37.099 1.00 34.83 H +ATOM 4028 HB3 PRO A1141 -23.645 9.500 -35.973 1.00 36.57 H +ATOM 4029 HB2 PRO A1141 -22.903 9.592 -34.384 1.00 36.57 H +ATOM 4030 HG3 PRO A1141 -22.751 7.330 -36.371 1.00 40.74 H +ATOM 4031 HG2 PRO A1141 -23.108 7.209 -34.648 1.00 40.74 H +ATOM 4032 HD2 PRO A1141 -20.788 7.650 -34.081 1.00 36.09 H +ATOM 4033 HD3 PRO A1141 -20.634 6.709 -35.576 1.00 36.09 H +ATOM 4034 N ALA A1142 -21.496 12.292 -36.118 1.00 34.46 N +ATOM 4035 CA ALA A1142 -21.237 13.677 -35.716 1.00 34.01 C +ATOM 4036 C ALA A1142 -21.858 14.063 -34.363 1.00 35.94 C +ATOM 4037 O ALA A1142 -21.196 14.741 -33.582 1.00 33.77 O +ATOM 4038 CB ALA A1142 -21.717 14.626 -36.823 1.00 35.94 C +ATOM 4039 H ALA A1142 -21.956 12.168 -37.008 1.00 34.46 H +ATOM 4040 HA ALA A1142 -20.155 13.788 -35.623 1.00 34.01 H +ATOM 4041 HB1 ALA A1142 -21.528 15.667 -36.559 1.00 35.94 H +ATOM 4042 HB2 ALA A1142 -21.199 14.427 -37.761 1.00 35.94 H +ATOM 4043 HB3 ALA A1142 -22.788 14.519 -37.005 1.00 35.94 H +ATOM 4044 N GLU A1143 -23.085 13.585 -34.095 1.00 34.04 N +ATOM 4045 CA GLU A1143 -23.816 13.835 -32.853 1.00 34.34 C +ATOM 4046 C GLU A1143 -23.305 12.992 -31.664 1.00 35.13 C +ATOM 4047 O GLU A1143 -23.390 13.458 -30.528 1.00 31.94 O +ATOM 4048 CB GLU A1143 -25.318 13.650 -33.135 1.00 37.10 C +ATOM 4049 CG GLU A1143 -26.246 14.080 -31.978 1.00 51.53 C +ATOM 4050 CD GLU A1143 -27.740 14.125 -32.340 1.00 70.35 C +ATOM 4051 OE1 GLU A1143 -28.153 13.422 -33.291 1.00 77.38 O +ATOM 4052 OE2 GLU A1143 -28.460 14.869 -31.638 1.00 51.45 O1- +ATOM 4053 H GLU A1143 -23.564 13.026 -34.790 1.00 34.04 H +ATOM 4054 HA GLU A1143 -23.664 14.883 -32.589 1.00 34.34 H +ATOM 4055 HB3 GLU A1143 -25.505 12.606 -33.385 1.00 37.10 H +ATOM 4056 HB2 GLU A1143 -25.577 14.225 -34.027 1.00 37.10 H +ATOM 4057 HG3 GLU A1143 -25.936 15.065 -31.626 1.00 51.53 H +ATOM 4058 HG2 GLU A1143 -26.129 13.400 -31.134 1.00 51.53 H +ATOM 4059 N VAL A1144 -22.731 11.805 -31.940 1.00 32.23 N +ATOM 4060 CA VAL A1144 -22.009 10.987 -30.957 1.00 30.46 C +ATOM 4061 C VAL A1144 -20.648 11.617 -30.584 1.00 31.37 C +ATOM 4062 O VAL A1144 -20.236 11.503 -29.430 1.00 28.93 O +ATOM 4063 CB VAL A1144 -21.807 9.523 -31.459 1.00 34.90 C +ATOM 4064 CG1 VAL A1144 -20.858 8.650 -30.606 1.00 34.06 C +ATOM 4065 CG2 VAL A1144 -23.162 8.803 -31.593 1.00 35.48 C +ATOM 4066 H VAL A1144 -22.686 11.488 -32.898 1.00 32.23 H +ATOM 4067 HA VAL A1144 -22.610 10.949 -30.046 1.00 30.46 H +ATOM 4068 HB VAL A1144 -21.371 9.566 -32.457 1.00 34.90 H +ATOM 4069 HG11 VAL A1144 -20.841 7.622 -30.969 1.00 34.06 H +ATOM 4070 HG12 VAL A1144 -19.827 9.004 -30.638 1.00 34.06 H +ATOM 4071 HG13 VAL A1144 -21.173 8.625 -29.562 1.00 34.06 H +ATOM 4072 HG21 VAL A1144 -23.040 7.798 -31.997 1.00 35.48 H +ATOM 4073 HG22 VAL A1144 -23.654 8.713 -30.625 1.00 35.48 H +ATOM 4074 HG23 VAL A1144 -23.843 9.336 -32.256 1.00 35.48 H +ATOM 4075 N TYR A1145 -20.010 12.320 -31.540 1.00 28.72 N +ATOM 4076 CA TYR A1145 -18.815 13.130 -31.305 1.00 28.17 C +ATOM 4077 C TYR A1145 -19.111 14.402 -30.483 1.00 32.85 C +ATOM 4078 O TYR A1145 -18.270 14.789 -29.676 1.00 32.29 O +ATOM 4079 CB TYR A1145 -18.111 13.449 -32.643 1.00 29.44 C +ATOM 4080 CG TYR A1145 -16.805 14.215 -32.495 1.00 31.74 C +ATOM 4081 CD1 TYR A1145 -15.727 13.605 -31.826 1.00 33.16 C +ATOM 4082 CD2 TYR A1145 -16.667 15.532 -32.980 1.00 33.69 C +ATOM 4083 CE1 TYR A1145 -14.533 14.312 -31.597 1.00 33.08 C +ATOM 4084 CE2 TYR A1145 -15.457 16.230 -32.785 1.00 34.55 C +ATOM 4085 CZ TYR A1145 -14.395 15.627 -32.079 1.00 36.66 C +ATOM 4086 OH TYR A1145 -13.233 16.310 -31.864 1.00 35.20 O +ATOM 4087 H TYR A1145 -20.399 12.353 -32.473 1.00 28.72 H +ATOM 4088 HA TYR A1145 -18.129 12.519 -30.716 1.00 28.17 H +ATOM 4089 HB3 TYR A1145 -18.775 14.007 -33.302 1.00 29.44 H +ATOM 4090 HB2 TYR A1145 -17.894 12.516 -33.163 1.00 29.44 H +ATOM 4091 HD1 TYR A1145 -15.827 12.586 -31.495 1.00 33.16 H +ATOM 4092 HD2 TYR A1145 -17.486 16.012 -33.496 1.00 33.69 H +ATOM 4093 HE1 TYR A1145 -13.720 13.833 -31.071 1.00 33.08 H +ATOM 4094 HE2 TYR A1145 -15.352 17.237 -33.161 1.00 34.55 H +ATOM 4095 HH TYR A1145 -12.591 15.787 -31.372 1.00 35.20 H +ATOM 4096 N HIS A1146 -20.303 15.000 -30.665 1.00 31.34 N +ATOM 4097 CA HIS A1146 -20.779 16.145 -29.881 1.00 31.80 C +ATOM 4098 C HIS A1146 -21.146 15.778 -28.433 1.00 32.90 C +ATOM 4099 O HIS A1146 -20.947 16.611 -27.550 1.00 31.97 O +ATOM 4100 CB HIS A1146 -21.955 16.843 -30.592 1.00 33.81 C +ATOM 4101 CG HIS A1146 -21.650 17.391 -31.965 1.00 37.86 C +ATOM 4102 ND1 HIS A1146 -22.623 17.473 -32.968 1.00 40.76 N +ATOM 4103 CD2 HIS A1146 -20.458 17.881 -32.464 1.00 39.65 C +ATOM 4104 CE1 HIS A1146 -21.991 17.984 -34.016 1.00 40.91 C +ATOM 4105 NE2 HIS A1146 -20.706 18.244 -33.776 1.00 40.63 N +ATOM 4106 H HIS A1146 -20.940 14.639 -31.363 1.00 31.34 H +ATOM 4107 HA HIS A1146 -19.959 16.864 -29.820 1.00 31.80 H +ATOM 4108 HB3 HIS A1146 -22.316 17.675 -29.985 1.00 33.81 H +ATOM 4109 HB2 HIS A1146 -22.794 16.152 -30.679 1.00 33.81 H +ATOM 4110 HD2 HIS A1146 -19.485 17.986 -32.008 1.00 39.65 H +ATOM 4111 HE1 HIS A1146 -22.472 18.171 -34.965 1.00 40.91 H +ATOM 4112 HE2 HIS A1146 -20.043 18.638 -34.428 1.00 40.63 H +ATOM 4113 N LEU A1147 -21.611 14.536 -28.202 1.00 29.07 N +ATOM 4114 CA LEU A1147 -21.778 13.940 -26.872 1.00 28.56 C +ATOM 4115 C LEU A1147 -20.424 13.756 -26.160 1.00 31.25 C +ATOM 4116 O LEU A1147 -20.338 13.997 -24.958 1.00 29.28 O +ATOM 4117 CB LEU A1147 -22.590 12.626 -27.011 1.00 29.23 C +ATOM 4118 CG LEU A1147 -22.817 11.793 -25.720 1.00 34.50 C +ATOM 4119 CD1 LEU A1147 -24.077 10.917 -25.842 1.00 34.68 C +ATOM 4120 CD2 LEU A1147 -21.606 10.922 -25.312 1.00 36.84 C +ATOM 4121 H LEU A1147 -21.788 13.924 -28.986 1.00 29.07 H +ATOM 4122 HA LEU A1147 -22.369 14.632 -26.270 1.00 28.56 H +ATOM 4123 HB3 LEU A1147 -22.149 11.983 -27.771 1.00 29.23 H +ATOM 4124 HB2 LEU A1147 -23.558 12.917 -27.419 1.00 29.23 H +ATOM 4125 HG LEU A1147 -23.013 12.499 -24.911 1.00 34.50 H +ATOM 4126 HD11 LEU A1147 -24.525 10.753 -24.862 1.00 34.68 H +ATOM 4127 HD12 LEU A1147 -24.837 11.371 -26.478 1.00 34.68 H +ATOM 4128 HD13 LEU A1147 -23.850 9.940 -26.269 1.00 34.68 H +ATOM 4129 HD21 LEU A1147 -21.884 9.888 -25.107 1.00 36.84 H +ATOM 4130 HD22 LEU A1147 -20.841 10.896 -26.088 1.00 36.84 H +ATOM 4131 HD23 LEU A1147 -21.140 11.306 -24.405 1.00 36.84 H +ATOM 4132 N MET A1148 -19.396 13.361 -26.929 1.00 29.35 N +ATOM 4133 CA MET A1148 -18.014 13.182 -26.484 1.00 30.67 C +ATOM 4134 C MET A1148 -17.339 14.513 -26.107 1.00 31.09 C +ATOM 4135 O MET A1148 -16.638 14.554 -25.099 1.00 28.70 O +ATOM 4136 CB MET A1148 -17.240 12.431 -27.592 1.00 34.60 C +ATOM 4137 CG MET A1148 -16.460 11.203 -27.102 1.00 40.60 C +ATOM 4138 SD MET A1148 -16.144 9.982 -28.405 1.00 46.94 S +ATOM 4139 CE MET A1148 -14.969 10.895 -29.430 1.00 42.17 C +ATOM 4140 H MET A1148 -19.567 13.172 -27.907 1.00 29.35 H +ATOM 4141 HA MET A1148 -18.055 12.563 -25.586 1.00 30.67 H +ATOM 4142 HB3 MET A1148 -16.552 13.112 -28.095 1.00 34.60 H +ATOM 4143 HB2 MET A1148 -17.922 12.103 -28.375 1.00 34.60 H +ATOM 4144 HG3 MET A1148 -17.018 10.688 -26.320 1.00 40.60 H +ATOM 4145 HG2 MET A1148 -15.515 11.514 -26.657 1.00 40.60 H +ATOM 4146 HE1 MET A1148 -14.862 10.415 -30.402 1.00 42.17 H +ATOM 4147 HE2 MET A1148 -15.302 11.918 -29.569 1.00 42.17 H +ATOM 4148 HE3 MET A1148 -13.997 10.931 -28.953 1.00 42.17 H +ATOM 4149 N LYS A1149 -17.598 15.580 -26.886 1.00 27.88 N +ATOM 4150 CA LYS A1149 -17.154 16.946 -26.595 1.00 27.39 C +ATOM 4151 C LYS A1149 -17.917 17.609 -25.435 1.00 30.73 C +ATOM 4152 O LYS A1149 -17.329 18.451 -24.759 1.00 30.19 O +ATOM 4153 CB LYS A1149 -17.207 17.818 -27.865 1.00 30.13 C +ATOM 4154 CG LYS A1149 -16.108 17.472 -28.889 1.00 40.57 C +ATOM 4155 CD LYS A1149 -15.915 18.539 -29.980 1.00 49.92 C +ATOM 4156 CE LYS A1149 -15.173 19.793 -29.484 1.00 55.31 C +ATOM 4157 NZ LYS A1149 -14.911 20.746 -30.577 1.00 61.18 N1+ +ATOM 4158 H LYS A1149 -18.158 15.460 -27.720 1.00 27.88 H +ATOM 4159 HA LYS A1149 -16.112 16.888 -26.279 1.00 27.39 H +ATOM 4160 HB3 LYS A1149 -17.079 18.859 -27.571 1.00 30.13 H +ATOM 4161 HB2 LYS A1149 -18.193 17.764 -28.329 1.00 30.13 H +ATOM 4162 HG3 LYS A1149 -16.348 16.522 -29.364 1.00 40.57 H +ATOM 4163 HG2 LYS A1149 -15.157 17.313 -28.382 1.00 40.57 H +ATOM 4164 HD3 LYS A1149 -16.890 18.818 -30.383 1.00 49.92 H +ATOM 4165 HD2 LYS A1149 -15.361 18.095 -30.805 1.00 49.92 H +ATOM 4166 HE3 LYS A1149 -14.215 19.514 -29.049 1.00 55.31 H +ATOM 4167 HE2 LYS A1149 -15.743 20.306 -28.710 1.00 55.31 H +ATOM 4168 HZ1 LYS A1149 -14.403 21.541 -30.215 1.00 61.18 H +ATOM 4169 HZ2 LYS A1149 -14.362 20.296 -31.294 1.00 61.18 H +ATOM 4170 HZ3 LYS A1149 -15.788 21.058 -30.970 1.00 61.18 H +ATOM 4171 N ASN A1150 -19.178 17.207 -25.195 1.00 27.52 N +ATOM 4172 CA ASN A1150 -19.961 17.623 -24.027 1.00 27.53 C +ATOM 4173 C ASN A1150 -19.491 16.903 -22.745 1.00 29.61 C +ATOM 4174 O ASN A1150 -19.527 17.504 -21.674 1.00 29.79 O +ATOM 4175 CB ASN A1150 -21.466 17.425 -24.321 1.00 28.97 C +ATOM 4176 CG ASN A1150 -22.410 17.975 -23.243 1.00 41.34 C +ATOM 4177 OD1 ASN A1150 -23.302 17.265 -22.787 1.00 34.75 O +ATOM 4178 ND2 ASN A1150 -22.230 19.234 -22.833 1.00 35.14 N +ATOM 4179 H ASN A1150 -19.616 16.537 -25.812 1.00 27.52 H +ATOM 4180 HA ASN A1150 -19.788 18.690 -23.883 1.00 27.53 H +ATOM 4181 HB3 ASN A1150 -21.683 16.367 -24.477 1.00 28.97 H +ATOM 4182 HB2 ASN A1150 -21.722 17.929 -25.254 1.00 28.97 H +ATOM 4183 HD22 ASN A1150 -22.824 19.619 -22.112 1.00 35.14 H +ATOM 4184 HD21 ASN A1150 -21.495 19.813 -23.220 1.00 35.14 H +ATOM 4185 N CYS A1151 -18.978 15.668 -22.883 1.00 24.02 N +ATOM 4186 CA CYS A1151 -18.226 14.967 -21.839 1.00 24.87 C +ATOM 4187 C CYS A1151 -16.843 15.601 -21.590 1.00 28.35 C +ATOM 4188 O CYS A1151 -16.282 15.363 -20.527 1.00 26.56 O +ATOM 4189 CB CYS A1151 -18.067 13.466 -22.147 1.00 25.12 C +ATOM 4190 SG CYS A1151 -19.666 12.631 -21.997 1.00 29.56 S +ATOM 4191 H CYS A1151 -19.008 15.218 -23.787 1.00 24.02 H +ATOM 4192 HA CYS A1151 -18.778 15.060 -20.903 1.00 24.87 H +ATOM 4193 HB3 CYS A1151 -17.376 12.992 -21.451 1.00 25.12 H +ATOM 4194 HB2 CYS A1151 -17.671 13.297 -23.146 1.00 25.12 H +ATOM 4195 HG CYS A1151 -20.221 13.209 -23.068 1.00 29.56 H +ATOM 4196 N TRP A1152 -16.334 16.407 -22.539 1.00 24.56 N +ATOM 4197 CA TRP A1152 -15.064 17.120 -22.440 1.00 24.31 C +ATOM 4198 C TRP A1152 -15.252 18.648 -22.357 1.00 28.86 C +ATOM 4199 O TRP A1152 -14.462 19.368 -22.962 1.00 29.11 O +ATOM 4200 CB TRP A1152 -14.150 16.769 -23.635 1.00 23.52 C +ATOM 4201 CG TRP A1152 -13.769 15.351 -23.905 1.00 23.91 C +ATOM 4202 CD1 TRP A1152 -13.464 14.411 -22.983 1.00 26.64 C +ATOM 4203 CD2 TRP A1152 -13.493 14.748 -25.205 1.00 24.07 C +ATOM 4204 NE1 TRP A1152 -13.028 13.271 -23.624 1.00 25.72 N +ATOM 4205 CE2 TRP A1152 -13.021 13.419 -24.996 1.00 26.84 C +ATOM 4206 CE3 TRP A1152 -13.581 15.195 -26.545 1.00 25.78 C +ATOM 4207 CZ2 TRP A1152 -12.651 12.581 -26.063 1.00 25.92 C +ATOM 4208 CZ3 TRP A1152 -13.229 14.360 -27.624 1.00 27.26 C +ATOM 4209 CH2 TRP A1152 -12.760 13.055 -27.383 1.00 27.17 C +ATOM 4210 H TRP A1152 -16.861 16.563 -23.386 1.00 24.56 H +ATOM 4211 HA TRP A1152 -14.549 16.820 -21.531 1.00 24.31 H +ATOM 4212 HB3 TRP A1152 -13.195 17.278 -23.504 1.00 23.52 H +ATOM 4213 HB2 TRP A1152 -14.587 17.165 -24.551 1.00 23.52 H +ATOM 4214 HD1 TRP A1152 -13.530 14.552 -21.914 1.00 26.64 H +ATOM 4215 HE1 TRP A1152 -12.743 12.443 -23.118 1.00 25.72 H +ATOM 4216 HE3 TRP A1152 -13.922 16.199 -26.746 1.00 25.78 H +ATOM 4217 HZ2 TRP A1152 -12.280 11.586 -25.875 1.00 25.92 H +ATOM 4218 HZ3 TRP A1152 -13.304 14.727 -28.637 1.00 27.26 H +ATOM 4219 HH2 TRP A1152 -12.468 12.425 -28.209 1.00 27.17 H +ATOM 4220 N GLU A1153 -16.243 19.166 -21.612 1.00 25.75 N +ATOM 4221 CA GLU A1153 -16.288 20.607 -21.306 1.00 26.82 C +ATOM 4222 C GLU A1153 -15.165 20.957 -20.317 1.00 30.62 C +ATOM 4223 O GLU A1153 -14.982 20.213 -19.355 1.00 26.79 O +ATOM 4224 CB GLU A1153 -17.661 21.015 -20.731 1.00 28.38 C +ATOM 4225 CG GLU A1153 -18.853 20.780 -21.684 1.00 35.13 C +ATOM 4226 CD GLU A1153 -19.078 21.826 -22.787 1.00 54.88 C +ATOM 4227 OE1 GLU A1153 -18.283 22.786 -22.903 1.00 51.30 O +ATOM 4228 OE2 GLU A1153 -20.072 21.633 -23.523 1.00 50.04 O1- +ATOM 4229 H GLU A1153 -16.909 18.570 -21.143 1.00 25.75 H +ATOM 4230 HA GLU A1153 -16.126 21.170 -22.227 1.00 26.82 H +ATOM 4231 HB3 GLU A1153 -17.632 22.059 -20.419 1.00 28.38 H +ATOM 4232 HB2 GLU A1153 -17.847 20.473 -19.807 1.00 28.38 H +ATOM 4233 HG3 GLU A1153 -19.767 20.707 -21.096 1.00 35.13 H +ATOM 4234 HG2 GLU A1153 -18.736 19.816 -22.172 1.00 35.13 H +ATOM 4235 N THR A1154 -14.438 22.064 -20.561 1.00 30.88 N +ATOM 4236 CA THR A1154 -13.383 22.571 -19.668 1.00 31.88 C +ATOM 4237 C THR A1154 -13.939 22.913 -18.271 1.00 35.93 C +ATOM 4238 O THR A1154 -13.325 22.547 -17.269 1.00 35.75 O +ATOM 4239 CB THR A1154 -12.699 23.849 -20.233 1.00 43.66 C +ATOM 4240 OG1 THR A1154 -12.085 23.555 -21.471 1.00 44.97 O +ATOM 4241 CG2 THR A1154 -11.623 24.496 -19.338 1.00 43.44 C +ATOM 4242 H THR A1154 -14.652 22.640 -21.363 1.00 30.88 H +ATOM 4243 HA THR A1154 -12.631 21.787 -19.556 1.00 31.88 H +ATOM 4244 HB THR A1154 -13.464 24.600 -20.437 1.00 43.66 H +ATOM 4245 HG1 THR A1154 -11.510 24.290 -21.702 1.00 44.97 H +ATOM 4246 HG21 THR A1154 -11.136 25.325 -19.853 1.00 43.44 H +ATOM 4247 HG22 THR A1154 -12.041 24.904 -18.417 1.00 43.44 H +ATOM 4248 HG23 THR A1154 -10.847 23.781 -19.063 1.00 43.44 H +ATOM 4249 N GLU A1155 -15.129 23.536 -18.254 1.00 34.13 N +ATOM 4250 CA GLU A1155 -15.937 23.784 -17.069 1.00 35.75 C +ATOM 4251 C GLU A1155 -16.604 22.467 -16.627 1.00 37.89 C +ATOM 4252 O GLU A1155 -17.335 21.863 -17.414 1.00 35.58 O +ATOM 4253 CB GLU A1155 -16.967 24.873 -17.437 1.00 38.82 C +ATOM 4254 CG GLU A1155 -17.778 25.452 -16.258 1.00 56.26 C +ATOM 4255 CD GLU A1155 -17.038 26.450 -15.348 1.00 89.36 C +ATOM 4256 OE1 GLU A1155 -15.839 26.728 -15.577 1.00 94.02 O +ATOM 4257 OE2 GLU A1155 -17.704 26.925 -14.403 1.00 89.74 O1- +ATOM 4258 H GLU A1155 -15.563 23.781 -19.134 1.00 34.13 H +ATOM 4259 HA GLU A1155 -15.283 24.149 -16.275 1.00 35.75 H +ATOM 4260 HB3 GLU A1155 -17.672 24.451 -18.153 1.00 38.82 H +ATOM 4261 HB2 GLU A1155 -16.479 25.683 -17.982 1.00 38.82 H +ATOM 4262 HG3 GLU A1155 -18.176 24.641 -15.648 1.00 56.26 H +ATOM 4263 HG2 GLU A1155 -18.645 25.972 -16.663 1.00 56.26 H +ATOM 4264 N ALA A1156 -16.319 22.041 -15.385 1.00 35.19 N +ATOM 4265 CA ALA A1156 -16.766 20.766 -14.818 1.00 35.22 C +ATOM 4266 C ALA A1156 -18.288 20.639 -14.646 1.00 38.77 C +ATOM 4267 O ALA A1156 -18.817 19.540 -14.816 1.00 37.90 O +ATOM 4268 CB ALA A1156 -16.044 20.526 -13.484 1.00 36.33 C +ATOM 4269 H ALA A1156 -15.724 22.604 -14.793 1.00 35.19 H +ATOM 4270 HA ALA A1156 -16.466 19.984 -15.513 1.00 35.22 H +ATOM 4271 HB1 ALA A1156 -16.329 19.570 -13.043 1.00 36.33 H +ATOM 4272 HB2 ALA A1156 -14.962 20.512 -13.622 1.00 36.33 H +ATOM 4273 HB3 ALA A1156 -16.273 21.306 -12.757 1.00 36.33 H +ATOM 4274 N SER A1157 -18.958 21.763 -14.341 1.00 35.61 N +ATOM 4275 CA SER A1157 -20.409 21.866 -14.176 1.00 35.08 C +ATOM 4276 C SER A1157 -21.211 21.665 -15.479 1.00 37.46 C +ATOM 4277 O SER A1157 -22.359 21.228 -15.400 1.00 37.36 O +ATOM 4278 CB SER A1157 -20.732 23.206 -13.483 1.00 40.33 C +ATOM 4279 OG SER A1157 -20.526 24.317 -14.335 1.00 48.92 O +ATOM 4280 H SER A1157 -18.442 22.623 -14.209 1.00 35.61 H +ATOM 4281 HA SER A1157 -20.705 21.071 -13.490 1.00 35.08 H +ATOM 4282 HB3 SER A1157 -20.130 23.330 -12.582 1.00 40.33 H +ATOM 4283 HB2 SER A1157 -21.774 23.216 -13.163 1.00 40.33 H +ATOM 4284 HG SER A1157 -20.612 25.124 -13.820 1.00 48.92 H +ATOM 4285 N PHE A1158 -20.600 21.963 -16.641 1.00 32.83 N +ATOM 4286 CA PHE A1158 -21.225 21.832 -17.962 1.00 32.10 C +ATOM 4287 C PHE A1158 -21.262 20.383 -18.487 1.00 33.92 C +ATOM 4288 O PHE A1158 -22.027 20.112 -19.414 1.00 31.85 O +ATOM 4289 CB PHE A1158 -20.509 22.753 -18.976 1.00 33.90 C +ATOM 4290 CG PHE A1158 -20.583 24.263 -18.780 1.00 37.34 C +ATOM 4291 CD1 PHE A1158 -21.365 24.870 -17.770 1.00 41.32 C +ATOM 4292 CD2 PHE A1158 -19.866 25.090 -19.671 1.00 39.43 C +ATOM 4293 CE1 PHE A1158 -21.392 26.253 -17.648 1.00 43.51 C +ATOM 4294 CE2 PHE A1158 -19.906 26.471 -19.532 1.00 43.26 C +ATOM 4295 CZ PHE A1158 -20.663 27.049 -18.523 1.00 42.52 C +ATOM 4296 H PHE A1158 -19.654 22.318 -16.628 1.00 32.83 H +ATOM 4297 HA PHE A1158 -22.266 22.152 -17.891 1.00 32.10 H +ATOM 4298 HB3 PHE A1158 -20.891 22.555 -19.979 1.00 33.90 H +ATOM 4299 HB2 PHE A1158 -19.452 22.489 -19.006 1.00 33.90 H +ATOM 4300 HD1 PHE A1158 -21.944 24.280 -17.075 1.00 41.32 H +ATOM 4301 HD2 PHE A1158 -19.276 24.647 -20.460 1.00 39.43 H +ATOM 4302 HE1 PHE A1158 -21.982 26.712 -16.868 1.00 43.51 H +ATOM 4303 HE2 PHE A1158 -19.346 27.095 -20.212 1.00 43.26 H +ATOM 4304 HZ PHE A1158 -20.689 28.124 -18.419 1.00 42.52 H +ATOM 4305 N ARG A1159 -20.451 19.483 -17.901 1.00 27.94 N +ATOM 4306 CA ARG A1159 -20.401 18.062 -18.254 1.00 27.11 C +ATOM 4307 C ARG A1159 -21.635 17.307 -17.701 1.00 29.97 C +ATOM 4308 O ARG A1159 -22.017 17.562 -16.558 1.00 28.45 O +ATOM 4309 CB ARG A1159 -19.085 17.447 -17.725 1.00 27.28 C +ATOM 4310 CG ARG A1159 -17.826 18.123 -18.307 1.00 37.58 C +ATOM 4311 CD ARG A1159 -16.511 17.352 -18.102 1.00 43.51 C +ATOM 4312 NE ARG A1159 -16.026 17.327 -16.716 1.00 43.50 N +ATOM 4313 CZ ARG A1159 -14.971 17.962 -16.172 1.00 45.54 C +ATOM 4314 NH1 ARG A1159 -14.222 18.856 -16.830 1.00 36.88 N +ATOM 4315 NH2 ARG A1159 -14.648 17.676 -14.910 1.00 30.01 N1+ +ATOM 4316 H ARG A1159 -19.858 19.776 -17.138 1.00 27.94 H +ATOM 4317 HA ARG A1159 -20.378 18.025 -19.340 1.00 27.11 H +ATOM 4318 HB3 ARG A1159 -19.064 16.393 -18.001 1.00 27.28 H +ATOM 4319 HB2 ARG A1159 -19.056 17.476 -16.635 1.00 27.28 H +ATOM 4320 HG3 ARG A1159 -17.736 19.090 -17.808 1.00 37.58 H +ATOM 4321 HG2 ARG A1159 -17.947 18.333 -19.368 1.00 37.58 H +ATOM 4322 HD3 ARG A1159 -15.755 17.616 -18.840 1.00 43.51 H +ATOM 4323 HD2 ARG A1159 -16.727 16.298 -18.268 1.00 43.51 H +ATOM 4324 HE ARG A1159 -16.515 16.670 -16.123 1.00 43.50 H +ATOM 4325 HH12 ARG A1159 -13.443 19.305 -16.367 1.00 36.88 H +ATOM 4326 HH11 ARG A1159 -14.479 19.148 -17.766 1.00 36.88 H +ATOM 4327 HH22 ARG A1159 -13.828 18.092 -14.480 1.00 30.01 H +ATOM 4328 HH21 ARG A1159 -15.177 16.993 -14.389 1.00 30.01 H +ATOM 4329 N PRO A1160 -22.245 16.402 -18.505 1.00 26.80 N +ATOM 4330 CA PRO A1160 -23.417 15.614 -18.080 1.00 26.98 C +ATOM 4331 C PRO A1160 -23.023 14.501 -17.094 1.00 32.02 C +ATOM 4332 O PRO A1160 -22.041 13.808 -17.342 1.00 31.35 O +ATOM 4333 CB PRO A1160 -23.937 15.030 -19.406 1.00 28.34 C +ATOM 4334 CG PRO A1160 -22.695 14.855 -20.268 1.00 31.76 C +ATOM 4335 CD PRO A1160 -21.826 16.039 -19.861 1.00 27.47 C +ATOM 4336 HA PRO A1160 -24.178 16.252 -17.628 1.00 26.98 H +ATOM 4337 HB3 PRO A1160 -24.608 15.750 -19.876 1.00 28.34 H +ATOM 4338 HB2 PRO A1160 -24.491 14.098 -19.289 1.00 28.34 H +ATOM 4339 HG3 PRO A1160 -22.907 14.822 -21.337 1.00 31.76 H +ATOM 4340 HG2 PRO A1160 -22.192 13.923 -20.004 1.00 31.76 H +ATOM 4341 HD2 PRO A1160 -20.769 15.781 -19.915 1.00 27.47 H +ATOM 4342 HD3 PRO A1160 -22.012 16.890 -20.516 1.00 27.47 H +ATOM 4343 N THR A1161 -23.789 14.324 -16.007 1.00 29.10 N +ATOM 4344 CA THR A1161 -23.603 13.217 -15.056 1.00 28.91 C +ATOM 4345 C THR A1161 -23.827 11.838 -15.722 1.00 29.63 C +ATOM 4346 O THR A1161 -24.454 11.766 -16.780 1.00 26.66 O +ATOM 4347 CB THR A1161 -24.557 13.351 -13.832 1.00 34.86 C +ATOM 4348 OG1 THR A1161 -25.865 12.856 -14.057 1.00 34.53 O +ATOM 4349 CG2 THR A1161 -24.617 14.763 -13.229 1.00 35.90 C +ATOM 4350 H THR A1161 -24.607 14.901 -15.863 1.00 29.10 H +ATOM 4351 HA THR A1161 -22.573 13.254 -14.697 1.00 28.91 H +ATOM 4352 HB THR A1161 -24.153 12.711 -13.047 1.00 34.86 H +ATOM 4353 HG1 THR A1161 -26.454 13.221 -13.388 1.00 34.53 H +ATOM 4354 HG21 THR A1161 -25.175 14.766 -12.292 1.00 35.90 H +ATOM 4355 HG22 THR A1161 -23.616 15.139 -13.017 1.00 35.90 H +ATOM 4356 HG23 THR A1161 -25.103 15.469 -13.903 1.00 35.90 H +ATOM 4357 N PHE A1162 -23.334 10.762 -15.088 1.00 26.26 N +ATOM 4358 CA PHE A1162 -23.561 9.392 -15.560 1.00 25.89 C +ATOM 4359 C PHE A1162 -25.040 8.966 -15.610 1.00 30.07 C +ATOM 4360 O PHE A1162 -25.403 8.218 -16.515 1.00 29.53 O +ATOM 4361 CB PHE A1162 -22.699 8.388 -14.777 1.00 27.11 C +ATOM 4362 CG PHE A1162 -21.246 8.362 -15.201 1.00 25.98 C +ATOM 4363 CD1 PHE A1162 -20.898 7.838 -16.459 1.00 26.41 C +ATOM 4364 CD2 PHE A1162 -20.245 8.943 -14.402 1.00 27.86 C +ATOM 4365 CE1 PHE A1162 -19.573 7.805 -16.862 1.00 26.21 C +ATOM 4366 CE2 PHE A1162 -18.922 8.912 -14.824 1.00 29.34 C +ATOM 4367 CZ PHE A1162 -18.586 8.329 -16.039 1.00 25.75 C +ATOM 4368 H PHE A1162 -22.822 10.869 -14.222 1.00 26.26 H +ATOM 4369 HA PHE A1162 -23.226 9.366 -16.598 1.00 25.89 H +ATOM 4370 HB3 PHE A1162 -23.079 7.379 -14.930 1.00 27.11 H +ATOM 4371 HB2 PHE A1162 -22.764 8.571 -13.705 1.00 27.11 H +ATOM 4372 HD1 PHE A1162 -21.672 7.455 -17.102 1.00 26.41 H +ATOM 4373 HD2 PHE A1162 -20.507 9.395 -13.461 1.00 27.86 H +ATOM 4374 HE1 PHE A1162 -19.316 7.369 -17.815 1.00 26.21 H +ATOM 4375 HE2 PHE A1162 -18.153 9.342 -14.206 1.00 29.34 H +ATOM 4376 HZ PHE A1162 -17.554 8.293 -16.350 1.00 25.75 H +ATOM 4377 N GLU A1163 -25.873 9.500 -14.699 1.00 27.87 N +ATOM 4378 CA GLU A1163 -27.330 9.355 -14.724 1.00 28.69 C +ATOM 4379 C GLU A1163 -28.021 10.100 -15.882 1.00 33.26 C +ATOM 4380 O GLU A1163 -29.087 9.652 -16.303 1.00 32.51 O +ATOM 4381 CB GLU A1163 -27.927 9.769 -13.366 1.00 31.37 C +ATOM 4382 CG GLU A1163 -27.608 8.760 -12.239 1.00 44.54 C +ATOM 4383 CD GLU A1163 -28.145 9.129 -10.846 1.00 68.84 C +ATOM 4384 OE1 GLU A1163 -28.711 10.233 -10.679 1.00 67.02 O +ATOM 4385 OE2 GLU A1163 -27.958 8.284 -9.944 1.00 62.94 O1- +ATOM 4386 H GLU A1163 -25.498 10.099 -13.976 1.00 27.87 H +ATOM 4387 HA GLU A1163 -27.551 8.297 -14.871 1.00 28.69 H +ATOM 4388 HB3 GLU A1163 -29.009 9.882 -13.452 1.00 31.37 H +ATOM 4389 HB2 GLU A1163 -27.540 10.753 -13.095 1.00 31.37 H +ATOM 4390 HG3 GLU A1163 -26.530 8.625 -12.158 1.00 44.54 H +ATOM 4391 HG2 GLU A1163 -28.013 7.785 -12.512 1.00 44.54 H +ATOM 4392 N ASN A1164 -27.417 11.190 -16.392 1.00 30.86 N +ATOM 4393 CA ASN A1164 -27.882 11.893 -17.596 1.00 30.74 C +ATOM 4394 C ASN A1164 -27.503 11.131 -18.879 1.00 32.00 C +ATOM 4395 O ASN A1164 -28.280 11.151 -19.832 1.00 31.36 O +ATOM 4396 CB ASN A1164 -27.317 13.336 -17.689 1.00 30.05 C +ATOM 4397 CG ASN A1164 -27.571 14.258 -16.490 1.00 41.44 C +ATOM 4398 OD1 ASN A1164 -26.746 15.121 -16.200 1.00 30.45 O +ATOM 4399 ND2 ASN A1164 -28.701 14.110 -15.795 1.00 30.02 N +ATOM 4400 H ASN A1164 -26.552 11.521 -15.984 1.00 30.86 H +ATOM 4401 HA ASN A1164 -28.972 11.954 -17.582 1.00 30.74 H +ATOM 4402 HB3 ASN A1164 -27.734 13.831 -18.567 1.00 30.05 H +ATOM 4403 HB2 ASN A1164 -26.240 13.302 -17.853 1.00 30.05 H +ATOM 4404 HD22 ASN A1164 -28.879 14.703 -14.997 1.00 30.02 H +ATOM 4405 HD21 ASN A1164 -29.374 13.396 -16.037 1.00 30.02 H +ATOM 4406 N LEU A1165 -26.326 10.480 -18.882 1.00 27.37 N +ATOM 4407 CA LEU A1165 -25.766 9.760 -20.028 1.00 26.17 C +ATOM 4408 C LEU A1165 -26.478 8.435 -20.352 1.00 30.32 C +ATOM 4409 O LEU A1165 -26.504 8.068 -21.525 1.00 29.57 O +ATOM 4410 CB LEU A1165 -24.259 9.516 -19.791 1.00 24.98 C +ATOM 4411 CG LEU A1165 -23.381 10.779 -19.932 1.00 27.47 C +ATOM 4412 CD1 LEU A1165 -21.985 10.567 -19.304 1.00 26.17 C +ATOM 4413 CD2 LEU A1165 -23.312 11.261 -21.400 1.00 28.90 C +ATOM 4414 H LEU A1165 -25.739 10.526 -18.060 1.00 27.37 H +ATOM 4415 HA LEU A1165 -25.886 10.396 -20.907 1.00 26.17 H +ATOM 4416 HB3 LEU A1165 -23.883 8.764 -20.486 1.00 24.98 H +ATOM 4417 HB2 LEU A1165 -24.131 9.083 -18.798 1.00 24.98 H +ATOM 4418 HG LEU A1165 -23.853 11.578 -19.359 1.00 27.47 H +ATOM 4419 HD11 LEU A1165 -21.169 10.782 -19.992 1.00 26.17 H +ATOM 4420 HD12 LEU A1165 -21.850 11.218 -18.439 1.00 26.17 H +ATOM 4421 HD13 LEU A1165 -21.842 9.544 -18.956 1.00 26.17 H +ATOM 4422 HD21 LEU A1165 -22.294 11.315 -21.782 1.00 28.90 H +ATOM 4423 HD22 LEU A1165 -23.857 10.602 -22.076 1.00 28.90 H +ATOM 4424 HD23 LEU A1165 -23.747 12.255 -21.501 1.00 28.90 H +ATOM 4425 N ILE A1166 -27.040 7.749 -19.341 1.00 27.97 N +ATOM 4426 CA ILE A1166 -27.745 6.467 -19.487 1.00 28.85 C +ATOM 4427 C ILE A1166 -28.953 6.492 -20.460 1.00 33.75 C +ATOM 4428 O ILE A1166 -28.925 5.705 -21.406 1.00 32.47 O +ATOM 4429 CB ILE A1166 -28.146 5.868 -18.102 1.00 32.86 C +ATOM 4430 CG1 ILE A1166 -26.891 5.392 -17.344 1.00 32.40 C +ATOM 4431 CG2 ILE A1166 -29.182 4.719 -18.139 1.00 34.79 C +ATOM 4432 CD1 ILE A1166 -27.093 5.273 -15.829 1.00 41.27 C +ATOM 4433 H ILE A1166 -26.962 8.109 -18.400 1.00 27.97 H +ATOM 4434 HA ILE A1166 -27.016 5.782 -19.927 1.00 28.85 H +ATOM 4435 HB ILE A1166 -28.578 6.676 -17.513 1.00 32.86 H +ATOM 4436 HG13 ILE A1166 -26.060 6.066 -17.526 1.00 32.40 H +ATOM 4437 HG12 ILE A1166 -26.559 4.439 -17.750 1.00 32.40 H +ATOM 4438 HG21 ILE A1166 -29.368 4.322 -17.141 1.00 34.79 H +ATOM 4439 HG22 ILE A1166 -30.151 5.039 -18.522 1.00 34.79 H +ATOM 4440 HG23 ILE A1166 -28.826 3.895 -18.757 1.00 34.79 H +ATOM 4441 HD11 ILE A1166 -26.139 5.370 -15.317 1.00 41.27 H +ATOM 4442 HD12 ILE A1166 -27.751 6.049 -15.441 1.00 41.27 H +ATOM 4443 HD13 ILE A1166 -27.519 4.310 -15.552 1.00 41.27 H +ATOM 4444 N PRO A1167 -29.961 7.381 -20.270 1.00 32.13 N +ATOM 4445 CA PRO A1167 -31.104 7.471 -21.200 1.00 32.58 C +ATOM 4446 C PRO A1167 -30.756 7.999 -22.606 1.00 34.66 C +ATOM 4447 O PRO A1167 -31.441 7.626 -23.559 1.00 34.80 O +ATOM 4448 CB PRO A1167 -32.110 8.379 -20.476 1.00 35.43 C +ATOM 4449 CG PRO A1167 -31.254 9.243 -19.567 1.00 39.58 C +ATOM 4450 CD PRO A1167 -30.159 8.280 -19.129 1.00 34.49 C +ATOM 4451 HA PRO A1167 -31.550 6.482 -21.322 1.00 32.58 H +ATOM 4452 HB3 PRO A1167 -32.779 7.765 -19.871 1.00 35.43 H +ATOM 4453 HB2 PRO A1167 -32.734 8.973 -21.146 1.00 35.43 H +ATOM 4454 HG3 PRO A1167 -31.803 9.681 -18.734 1.00 39.58 H +ATOM 4455 HG2 PRO A1167 -30.817 10.057 -20.147 1.00 39.58 H +ATOM 4456 HD2 PRO A1167 -29.269 8.825 -18.831 1.00 34.49 H +ATOM 4457 HD3 PRO A1167 -30.503 7.693 -18.277 1.00 34.49 H +ATOM 4458 N ILE A1168 -29.692 8.816 -22.719 1.00 31.51 N +ATOM 4459 CA ILE A1168 -29.174 9.311 -23.996 1.00 32.13 C +ATOM 4460 C ILE A1168 -28.515 8.176 -24.809 1.00 34.20 C +ATOM 4461 O ILE A1168 -28.819 8.042 -25.992 1.00 33.26 O +ATOM 4462 CB ILE A1168 -28.157 10.480 -23.813 1.00 35.61 C +ATOM 4463 CG1 ILE A1168 -28.818 11.695 -23.122 1.00 36.57 C +ATOM 4464 CG2 ILE A1168 -27.491 10.936 -25.133 1.00 37.22 C +ATOM 4465 CD1 ILE A1168 -27.816 12.756 -22.635 1.00 41.21 C +ATOM 4466 H ILE A1168 -29.178 9.087 -21.893 1.00 31.51 H +ATOM 4467 HA ILE A1168 -30.019 9.689 -24.577 1.00 32.13 H +ATOM 4468 HB ILE A1168 -27.363 10.125 -23.154 1.00 35.61 H +ATOM 4469 HG13 ILE A1168 -29.409 11.372 -22.266 1.00 36.57 H +ATOM 4470 HG12 ILE A1168 -29.529 12.160 -23.806 1.00 36.57 H +ATOM 4471 HG21 ILE A1168 -26.825 11.783 -24.973 1.00 37.22 H +ATOM 4472 HG22 ILE A1168 -26.886 10.153 -25.588 1.00 37.22 H +ATOM 4473 HG23 ILE A1168 -28.240 11.243 -25.864 1.00 37.22 H +ATOM 4474 HD11 ILE A1168 -28.223 13.321 -21.796 1.00 41.21 H +ATOM 4475 HD12 ILE A1168 -26.881 12.305 -22.300 1.00 41.21 H +ATOM 4476 HD13 ILE A1168 -27.581 13.469 -23.424 1.00 41.21 H +ATOM 4477 N LEU A1169 -27.664 7.367 -24.155 1.00 29.74 N +ATOM 4478 CA LEU A1169 -26.967 6.225 -24.756 1.00 29.80 C +ATOM 4479 C LEU A1169 -27.885 5.031 -25.075 1.00 35.11 C +ATOM 4480 O LEU A1169 -27.557 4.280 -25.991 1.00 36.14 O +ATOM 4481 CB LEU A1169 -25.777 5.814 -23.865 1.00 29.09 C +ATOM 4482 CG LEU A1169 -24.581 6.789 -23.960 1.00 32.75 C +ATOM 4483 CD1 LEU A1169 -23.587 6.570 -22.808 1.00 32.66 C +ATOM 4484 CD2 LEU A1169 -23.883 6.727 -25.337 1.00 36.03 C +ATOM 4485 H LEU A1169 -27.456 7.545 -23.180 1.00 29.74 H +ATOM 4486 HA LEU A1169 -26.565 6.559 -25.711 1.00 29.80 H +ATOM 4487 HB3 LEU A1169 -25.421 4.823 -24.144 1.00 29.09 H +ATOM 4488 HB2 LEU A1169 -26.125 5.721 -22.835 1.00 29.09 H +ATOM 4489 HG LEU A1169 -24.969 7.801 -23.834 1.00 32.75 H +ATOM 4490 HD11 LEU A1169 -23.208 7.523 -22.440 1.00 32.66 H +ATOM 4491 HD12 LEU A1169 -24.047 6.060 -21.962 1.00 32.66 H +ATOM 4492 HD13 LEU A1169 -22.731 5.971 -23.114 1.00 32.66 H +ATOM 4493 HD21 LEU A1169 -22.797 6.684 -25.255 1.00 36.03 H +ATOM 4494 HD22 LEU A1169 -24.195 5.856 -25.915 1.00 36.03 H +ATOM 4495 HD23 LEU A1169 -24.124 7.609 -25.930 1.00 36.03 H +ATOM 4496 N LYS A1170 -29.028 4.905 -24.376 1.00 32.29 N +ATOM 4497 CA LYS A1170 -30.116 3.981 -24.717 1.00 33.11 C +ATOM 4498 C LYS A1170 -30.825 4.360 -26.028 1.00 37.39 C +ATOM 4499 O LYS A1170 -31.078 3.477 -26.846 1.00 37.67 O +ATOM 4500 CB LYS A1170 -31.124 3.899 -23.551 1.00 37.22 C +ATOM 4501 CG LYS A1170 -30.641 3.002 -22.404 1.00 43.25 C +ATOM 4502 CD LYS A1170 -31.551 3.030 -21.170 1.00 49.41 C +ATOM 4503 CE LYS A1170 -31.093 2.016 -20.108 1.00 57.38 C +ATOM 4504 NZ LYS A1170 -31.915 2.081 -18.888 1.00 64.71 N1+ +ATOM 4505 H LYS A1170 -29.207 5.536 -23.606 1.00 32.29 H +ATOM 4506 HA LYS A1170 -29.678 2.992 -24.863 1.00 33.11 H +ATOM 4507 HB3 LYS A1170 -32.069 3.483 -23.907 1.00 37.22 H +ATOM 4508 HB2 LYS A1170 -31.357 4.899 -23.187 1.00 37.22 H +ATOM 4509 HG3 LYS A1170 -29.633 3.290 -22.111 1.00 43.25 H +ATOM 4510 HG2 LYS A1170 -30.573 1.978 -22.773 1.00 43.25 H +ATOM 4511 HD3 LYS A1170 -32.578 2.820 -21.472 1.00 49.41 H +ATOM 4512 HD2 LYS A1170 -31.550 4.038 -20.751 1.00 49.41 H +ATOM 4513 HE3 LYS A1170 -30.052 2.195 -19.835 1.00 57.38 H +ATOM 4514 HE2 LYS A1170 -31.143 1.003 -20.508 1.00 57.38 H +ATOM 4515 HZ1 LYS A1170 -32.877 1.875 -19.115 1.00 64.71 H +ATOM 4516 HZ2 LYS A1170 -31.574 1.402 -18.221 1.00 64.71 H +ATOM 4517 HZ3 LYS A1170 -31.852 3.005 -18.484 1.00 64.71 H +ATOM 4518 N THR A1171 -31.102 5.663 -26.212 1.00 34.80 N +ATOM 4519 CA THR A1171 -31.738 6.219 -27.411 1.00 35.33 C +ATOM 4520 C THR A1171 -30.800 6.208 -28.638 1.00 39.05 C +ATOM 4521 O THR A1171 -31.260 5.941 -29.748 1.00 39.67 O +ATOM 4522 CB THR A1171 -32.220 7.675 -27.167 1.00 44.81 C +ATOM 4523 OG1 THR A1171 -33.137 7.683 -26.089 1.00 44.59 O +ATOM 4524 CG2 THR A1171 -32.908 8.359 -28.363 1.00 42.98 C +ATOM 4525 H THR A1171 -30.845 6.329 -25.497 1.00 34.80 H +ATOM 4526 HA THR A1171 -32.610 5.604 -27.647 1.00 35.33 H +ATOM 4527 HB THR A1171 -31.373 8.291 -26.863 1.00 44.81 H +ATOM 4528 HG1 THR A1171 -32.663 7.467 -25.282 1.00 44.59 H +ATOM 4529 HG21 THR A1171 -33.310 9.332 -28.077 1.00 42.98 H +ATOM 4530 HG22 THR A1171 -32.218 8.533 -29.189 1.00 42.98 H +ATOM 4531 HG23 THR A1171 -33.736 7.757 -28.739 1.00 42.98 H +ATOM 4532 N VAL A1172 -29.501 6.461 -28.407 1.00 34.64 N +ATOM 4533 CA VAL A1172 -28.437 6.393 -29.409 1.00 35.04 C +ATOM 4534 C VAL A1172 -28.142 4.943 -29.854 1.00 37.21 C +ATOM 4535 O VAL A1172 -27.962 4.722 -31.050 1.00 35.63 O +ATOM 4536 CB VAL A1172 -27.153 7.107 -28.887 1.00 39.11 C +ATOM 4537 CG1 VAL A1172 -25.823 6.718 -29.557 1.00 39.01 C +ATOM 4538 CG2 VAL A1172 -27.323 8.636 -28.939 1.00 39.06 C +ATOM 4539 H VAL A1172 -29.207 6.702 -27.470 1.00 34.64 H +ATOM 4540 HA VAL A1172 -28.785 6.931 -30.293 1.00 35.04 H +ATOM 4541 HB VAL A1172 -27.044 6.843 -27.837 1.00 39.11 H +ATOM 4542 HG11 VAL A1172 -25.005 7.334 -29.184 1.00 39.01 H +ATOM 4543 HG12 VAL A1172 -25.555 5.686 -29.335 1.00 39.01 H +ATOM 4544 HG13 VAL A1172 -25.867 6.841 -30.639 1.00 39.01 H +ATOM 4545 HG21 VAL A1172 -26.478 9.144 -28.472 1.00 39.06 H +ATOM 4546 HG22 VAL A1172 -27.395 8.990 -29.967 1.00 39.06 H +ATOM 4547 HG23 VAL A1172 -28.223 8.960 -28.417 1.00 39.06 H +ATOM 4548 N HIS A1173 -28.170 3.976 -28.917 1.00 33.86 N +ATOM 4549 CA HIS A1173 -28.096 2.540 -29.214 1.00 34.98 C +ATOM 4550 C HIS A1173 -29.277 2.060 -30.084 1.00 39.49 C +ATOM 4551 O HIS A1173 -29.043 1.349 -31.059 1.00 38.50 O +ATOM 4552 CB HIS A1173 -27.984 1.732 -27.901 1.00 35.81 C +ATOM 4553 CG HIS A1173 -28.090 0.234 -28.062 1.00 39.76 C +ATOM 4554 ND1 HIS A1173 -27.102 -0.535 -28.649 1.00 41.19 N +ATOM 4555 CD2 HIS A1173 -29.100 -0.647 -27.743 1.00 42.70 C +ATOM 4556 CE1 HIS A1173 -27.538 -1.797 -28.663 1.00 41.61 C +ATOM 4557 NE2 HIS A1173 -28.744 -1.941 -28.129 1.00 43.01 N +ATOM 4558 H HIS A1173 -28.305 4.222 -27.946 1.00 33.86 H +ATOM 4559 HA HIS A1173 -27.183 2.367 -29.788 1.00 34.98 H +ATOM 4560 HB3 HIS A1173 -28.760 2.045 -27.201 1.00 35.81 H +ATOM 4561 HB2 HIS A1173 -27.032 1.952 -27.414 1.00 35.81 H +ATOM 4562 HD1 HIS A1173 -26.205 -0.215 -28.995 1.00 41.19 H +ATOM 4563 HD2 HIS A1173 -30.059 -0.445 -27.288 1.00 42.70 H +ATOM 4564 HE1 HIS A1173 -26.961 -2.619 -29.062 1.00 41.61 H +ATOM 4565 N GLU A1174 -30.502 2.495 -29.734 1.00 37.68 N +ATOM 4566 CA GLU A1174 -31.744 2.256 -30.476 1.00 39.70 C +ATOM 4567 C GLU A1174 -31.727 2.760 -31.930 1.00 42.94 C +ATOM 4568 O GLU A1174 -32.312 2.102 -32.790 1.00 44.72 O +ATOM 4569 CB GLU A1174 -32.935 2.873 -29.702 1.00 42.32 C +ATOM 4570 CG GLU A1174 -33.555 1.928 -28.651 1.00 60.01 C +ATOM 4571 CD GLU A1174 -34.443 0.805 -29.219 1.00 92.87 C +ATOM 4572 OE1 GLU A1174 -34.832 0.871 -30.407 1.00 94.43 O +ATOM 4573 OE2 GLU A1174 -34.715 -0.138 -28.446 1.00 90.73 O1- +ATOM 4574 H GLU A1174 -30.599 3.061 -28.901 1.00 37.68 H +ATOM 4575 HA GLU A1174 -31.882 1.176 -30.525 1.00 39.70 H +ATOM 4576 HB3 GLU A1174 -33.706 3.247 -30.379 1.00 42.32 H +ATOM 4577 HB2 GLU A1174 -32.594 3.762 -29.175 1.00 42.32 H +ATOM 4578 HG3 GLU A1174 -34.171 2.518 -27.971 1.00 60.01 H +ATOM 4579 HG2 GLU A1174 -32.763 1.493 -28.038 1.00 60.01 H +ATOM 4580 N LYS A1175 -31.050 3.893 -32.178 1.00 37.93 N +ATOM 4581 CA LYS A1175 -30.917 4.504 -33.500 1.00 37.53 C +ATOM 4582 C LYS A1175 -30.053 3.674 -34.468 1.00 41.18 C +ATOM 4583 O LYS A1175 -30.453 3.507 -35.620 1.00 39.68 O +ATOM 4584 CB LYS A1175 -30.402 5.952 -33.337 1.00 38.66 C +ATOM 4585 CG LYS A1175 -30.187 6.714 -34.659 1.00 48.52 C +ATOM 4586 CD LYS A1175 -29.780 8.180 -34.438 1.00 57.93 C +ATOM 4587 CE LYS A1175 -29.465 8.944 -35.737 1.00 71.38 C +ATOM 4588 NZ LYS A1175 -30.655 9.138 -36.585 1.00 86.87 N1+ +ATOM 4589 H LYS A1175 -30.605 4.381 -31.413 1.00 37.93 H +ATOM 4590 HA LYS A1175 -31.920 4.562 -33.929 1.00 37.53 H +ATOM 4591 HB3 LYS A1175 -29.462 5.948 -32.786 1.00 38.66 H +ATOM 4592 HB2 LYS A1175 -31.109 6.507 -32.720 1.00 38.66 H +ATOM 4593 HG3 LYS A1175 -31.100 6.660 -35.253 1.00 48.52 H +ATOM 4594 HG2 LYS A1175 -29.406 6.228 -35.246 1.00 48.52 H +ATOM 4595 HD3 LYS A1175 -28.898 8.205 -33.797 1.00 57.93 H +ATOM 4596 HD2 LYS A1175 -30.561 8.700 -33.881 1.00 57.93 H +ATOM 4597 HE3 LYS A1175 -28.705 8.416 -36.313 1.00 71.38 H +ATOM 4598 HE2 LYS A1175 -29.056 9.926 -35.497 1.00 71.38 H +ATOM 4599 HZ1 LYS A1175 -31.353 9.660 -36.073 1.00 86.87 H +ATOM 4600 HZ2 LYS A1175 -30.398 9.649 -37.418 1.00 86.87 H +ATOM 4601 HZ3 LYS A1175 -31.032 8.238 -36.845 1.00 86.87 H +ATOM 4602 N TYR A1176 -28.889 3.197 -33.995 1.00 37.88 N +ATOM 4603 CA TYR A1176 -27.868 2.567 -34.838 1.00 38.84 C +ATOM 4604 C TYR A1176 -27.921 1.028 -34.865 1.00 43.27 C +ATOM 4605 O TYR A1176 -27.210 0.447 -35.688 1.00 45.60 O +ATOM 4606 CB TYR A1176 -26.473 3.100 -34.436 1.00 39.66 C +ATOM 4607 CG TYR A1176 -26.302 4.594 -34.682 1.00 42.14 C +ATOM 4608 CD1 TYR A1176 -26.315 5.101 -35.999 1.00 44.87 C +ATOM 4609 CD2 TYR A1176 -26.162 5.487 -33.601 1.00 42.46 C +ATOM 4610 CE1 TYR A1176 -26.229 6.489 -36.227 1.00 44.19 C +ATOM 4611 CE2 TYR A1176 -26.089 6.875 -33.825 1.00 43.50 C +ATOM 4612 CZ TYR A1176 -26.135 7.378 -35.138 1.00 49.64 C +ATOM 4613 OH TYR A1176 -26.106 8.725 -35.354 1.00 54.89 O +ATOM 4614 H TYR A1176 -28.635 3.369 -33.031 1.00 37.88 H +ATOM 4615 HA TYR A1176 -28.033 2.870 -35.874 1.00 38.84 H +ATOM 4616 HB3 TYR A1176 -25.694 2.591 -35.006 1.00 39.66 H +ATOM 4617 HB2 TYR A1176 -26.271 2.873 -33.387 1.00 39.66 H +ATOM 4618 HD1 TYR A1176 -26.412 4.428 -36.839 1.00 44.87 H +ATOM 4619 HD2 TYR A1176 -26.126 5.113 -32.593 1.00 42.46 H +ATOM 4620 HE1 TYR A1176 -26.257 6.870 -37.237 1.00 44.19 H +ATOM 4621 HE2 TYR A1176 -26.007 7.551 -32.986 1.00 43.50 H +ATOM 4622 HH TYR A1176 -26.186 9.238 -34.543 1.00 54.89 H +ATOM 4623 N ARG A1177 -28.744 0.383 -34.014 1.00 37.76 N +ATOM 4624 CA ARG A1177 -28.935 -1.075 -34.023 1.00 53.07 C +ATOM 4625 C ARG A1177 -29.798 -1.553 -35.209 1.00 74.57 C +ATOM 4626 O ARG A1177 -30.502 -0.752 -35.827 1.00 46.90 O +ATOM 4627 CB ARG A1177 -29.496 -1.560 -32.664 1.00 52.87 C +ATOM 4628 CG ARG A1177 -30.982 -1.254 -32.399 1.00 64.39 C +ATOM 4629 CD ARG A1177 -31.514 -1.954 -31.138 1.00 74.69 C +ATOM 4630 NE ARG A1177 -32.978 -1.851 -31.034 1.00 82.78 N +ATOM 4631 CZ ARG A1177 -33.907 -2.569 -31.694 1.00 98.29 C +ATOM 4632 NH1 ARG A1177 -33.589 -3.553 -32.550 1.00 84.15 N +ATOM 4633 NH2 ARG A1177 -35.199 -2.283 -31.493 1.00 87.75 N1+ +ATOM 4634 H ARG A1177 -29.299 0.909 -33.353 1.00 37.76 H +ATOM 4635 HA ARG A1177 -27.950 -1.532 -34.140 1.00 53.07 H +ATOM 4636 HB3 ARG A1177 -28.888 -1.173 -31.846 1.00 52.87 H +ATOM 4637 HB2 ARG A1177 -29.369 -2.643 -32.620 1.00 52.87 H +ATOM 4638 HG3 ARG A1177 -31.630 -1.450 -33.253 1.00 64.39 H +ATOM 4639 HG2 ARG A1177 -31.028 -0.179 -32.238 1.00 64.39 H +ATOM 4640 HD3 ARG A1177 -31.155 -1.396 -30.273 1.00 74.69 H +ATOM 4641 HD2 ARG A1177 -31.139 -2.971 -31.017 1.00 74.69 H +ATOM 4642 HE ARG A1177 -33.319 -1.100 -30.445 1.00 82.78 H +ATOM 4643 HH12 ARG A1177 -34.318 -4.055 -33.040 1.00 84.15 H +ATOM 4644 HH11 ARG A1177 -32.621 -3.779 -32.721 1.00 84.15 H +ATOM 4645 HH22 ARG A1177 -35.921 -2.787 -31.991 1.00 87.75 H +ATOM 4646 HH21 ARG A1177 -35.454 -1.517 -30.880 1.00 87.75 H +HETATM 4647 N NME A1178 -29.749 -2.869 -35.465 1.00 0.00 N +HETATM 4648 C NME A1178 -30.535 -3.522 -36.502 1.00 0.00 C +HETATM 4649 H NME A1178 -29.154 -3.459 -34.899 1.00 0.00 H +HETATM 4650 H1 NME A1178 -30.743 -2.862 -37.345 1.00 0.00 H +HETATM 4651 H2 NME A1178 -29.994 -4.388 -36.884 1.00 0.00 H +HETATM 4652 H3 NME A1178 -31.485 -3.868 -36.092 1.00 0.00 H +TER 4653 NME A1178 +HETATM 4654 O HOH A1301 -7.805 13.717 -21.733 1.00 23.87 O +HETATM 4655 H1 HOH A1301 -7.442 12.805 -21.938 1.00 23.87 H +HETATM 4656 H2 HOH A1301 -7.037 14.314 -21.478 1.00 23.87 H +HETATM 4657 O HOH A1302 -7.300 4.134 -29.382 1.00 26.50 O +HETATM 4658 H1 HOH A1302 -6.564 3.946 -30.038 1.00 26.50 H +HETATM 4659 H2 HOH A1302 -8.155 4.275 -29.890 1.00 26.50 H +HETATM 4660 O HOH A1303 -21.765 11.544 -12.438 1.00 28.48 O +HETATM 4661 H1 HOH A1303 -21.483 12.499 -12.298 1.00 28.48 H +HETATM 4662 H2 HOH A1303 -21.181 10.951 -11.877 1.00 28.48 H +HETATM 4663 O HOH A1304 -9.035 2.704 -10.281 1.00 29.39 O +HETATM 4664 H1 HOH A1304 -9.409 1.932 -10.803 1.00 29.39 H +HETATM 4665 H2 HOH A1304 -9.652 3.492 -10.355 1.00 29.39 H +HETATM 4666 O HOH A1305 -10.327 13.333 -14.896 1.00 24.85 O +HETATM 4667 H1 HOH A1305 -11.176 12.866 -15.157 1.00 24.85 H +HETATM 4668 H2 HOH A1305 -10.176 13.221 -13.913 1.00 24.85 H +HETATM 4669 O HOH A1306 -11.177 8.182 -14.397 1.00 26.19 O +HETATM 4670 H1 HOH A1306 -11.137 8.958 -15.033 1.00 26.19 H +HETATM 4671 H2 HOH A1306 -11.960 8.307 -13.778 1.00 26.19 H +HETATM 4672 O HOH A1307 -5.575 15.209 -20.665 1.00 23.28 O +HETATM 4673 H1 HOH A1307 -6.230 15.538 -19.979 1.00 23.28 H +HETATM 4674 H2 HOH A1307 -4.863 14.683 -20.193 1.00 23.28 H +HETATM 4675 O HOH A1310 -7.035 2.198 -22.168 1.00 28.39 O +HETATM 4676 H1 HOH A1310 -7.249 2.734 -22.991 1.00 28.39 H +HETATM 4677 H2 HOH A1310 -6.202 2.562 -21.741 1.00 28.39 H +HETATM 4678 O HOH A1319 -24.975 8.619 -9.410 1.00 28.29 O +HETATM 4679 H1 HOH A1319 -25.977 8.575 -9.470 1.00 28.29 H +HETATM 4680 H2 HOH A1319 -24.615 7.682 -9.428 1.00 28.29 H +HETATM 4681 O HOH A1322 9.260 15.797 -22.620 1.00 33.09 O +HETATM 4682 H1 HOH A1322 9.238 15.995 -21.638 1.00 33.09 H +HETATM 4683 H2 HOH A1322 9.718 14.919 -22.770 1.00 33.09 H +HETATM 4684 O HOH A1323 -15.175 20.060 -25.940 1.00 37.91 O +HETATM 4685 H1 HOH A1323 -15.823 19.549 -25.369 1.00 37.91 H +HETATM 4686 H2 HOH A1323 -15.622 20.901 -26.256 1.00 37.91 H +HETATM 4687 O HOH A1325 -7.181 -8.809 -21.143 1.00 38.47 O +HETATM 4688 H1 HOH A1325 -6.991 -9.743 -20.831 1.00 38.47 H +HETATM 4689 H2 HOH A1325 -6.455 -8.515 -21.774 1.00 38.47 H +HETATM 4690 O HOH A1326 7.389 15.381 -18.526 1.00 32.26 O +HETATM 4691 H1 HOH A1326 8.315 15.733 -18.681 1.00 32.26 H +HETATM 4692 H2 HOH A1326 6.915 15.335 -19.410 1.00 32.26 H +HETATM 4693 O HOH A1329 -19.714 -6.468 -9.012 1.00 36.73 O +HETATM 4694 H1 HOH A1329 -19.884 -6.507 -10.000 1.00 36.73 H +HETATM 4695 H2 HOH A1329 -18.743 -6.288 -8.854 1.00 36.73 H +HETATM 4696 O HOH A1330 4.141 19.654 -16.124 1.00 36.06 O +HETATM 4697 H1 HOH A1330 5.109 19.392 -16.168 1.00 36.06 H +HETATM 4698 H2 HOH A1330 3.830 19.606 -15.174 1.00 36.06 H +HETATM 4699 O HOH A1333 4.982 16.327 -16.962 1.00 30.05 O +HETATM 4700 H1 HOH A1333 5.483 17.156 -16.704 1.00 30.05 H +HETATM 4701 H2 HOH A1333 5.635 15.674 -17.353 1.00 30.05 H +HETATM 4702 O HOH A1339 -8.401 9.401 -34.311 1.00 35.17 O +HETATM 4703 H1 HOH A1339 -8.558 8.457 -34.614 1.00 35.17 H +HETATM 4704 H2 HOH A1339 -8.352 9.426 -33.310 1.00 35.17 H +HETATM 4705 O HOH A1344 -1.246 -9.880 -2.385 1.00 46.63 O +HETATM 4706 H1 HOH A1344 -2.115 -9.784 -1.894 1.00 46.63 H +HETATM 4707 H2 HOH A1344 -0.512 -10.016 -1.717 1.00 46.63 H +HETATM 4708 O HOH A1346 -2.546 14.870 -33.057 1.00 40.94 O +HETATM 4709 H1 HOH A1346 -1.902 14.222 -33.475 1.00 40.94 H +HETATM 4710 H2 HOH A1346 -2.400 14.877 -32.065 1.00 40.94 H +HETATM 4711 O HOH A1349 -15.113 -20.319 -14.132 1.00 44.85 O +HETATM 4712 H1 HOH A1349 -15.777 -20.591 -13.428 1.00 44.85 H +HETATM 4713 H2 HOH A1349 -15.496 -19.565 -14.665 1.00 44.85 H +HETATM 4714 O HOH A1350 -21.241 18.275 -13.756 1.00 31.90 O +HETATM 4715 H1 HOH A1350 -21.949 18.493 -14.431 1.00 31.90 H +HETATM 4716 H2 HOH A1350 -20.384 18.717 -14.034 1.00 31.90 H +HETATM 4717 O HOH A1352 -12.770 -28.593 -8.238 1.00 61.97 O +HETATM 4718 H1 HOH A1352 -11.940 -28.665 -8.798 1.00 61.97 H +HETATM 4719 H2 HOH A1352 -13.089 -29.522 -8.039 1.00 61.97 H +HETATM 4720 O HOH A1353 0.753 -1.961 -23.720 1.00 67.38 O +HETATM 4721 H1 HOH A1353 1.280 -1.741 -22.898 1.00 67.38 H +HETATM 4722 H2 HOH A1353 1.234 -2.673 -24.233 1.00 67.38 H +HETATM 4723 O HOH A1356 -12.183 -25.973 -15.343 1.00 59.40 O +HETATM 4724 H1 HOH A1356 -12.353 -25.498 -14.476 1.00 59.40 H +HETATM 4725 H2 HOH A1356 -11.675 -26.817 -15.157 1.00 59.40 H +HETATM 4726 O HOH A1360 0.186 23.081 -25.812 1.00 35.26 O +HETATM 4727 H1 HOH A1360 0.760 23.841 -25.494 1.00 35.26 H +HETATM 4728 H2 HOH A1360 -0.066 22.506 -25.030 1.00 35.26 H +HETATM 4729 O HOH A1361 6.492 16.072 -23.950 1.00 37.72 O +HETATM 4730 H1 HOH A1361 7.475 15.916 -23.823 1.00 37.72 H +HETATM 4731 H2 HOH A1361 6.255 15.954 -24.918 1.00 37.72 H +HETATM 4732 O HOH A1362 -12.299 4.648 -36.322 1.00 42.24 O +HETATM 4733 H1 HOH A1362 -13.007 4.928 -36.975 1.00 42.24 H +HETATM 4734 H2 HOH A1362 -12.726 4.127 -35.581 1.00 42.24 H +HETATM 4735 O HOH A1364 -16.446 24.494 -21.075 1.00 34.81 O +HETATM 4736 H1 HOH A1364 -17.058 23.972 -21.679 1.00 34.81 H +HETATM 4737 H2 HOH A1364 -16.735 25.452 -21.068 1.00 34.81 H +HETATM 4738 O HOH A1366 -15.941 9.353 -41.405 1.00 52.63 O +HETATM 4739 H1 HOH A1366 -15.091 8.827 -41.524 1.00 52.63 H +HETATM 4740 H2 HOH A1366 -16.453 9.327 -42.264 1.00 52.63 H +HETATM 4741 O HOH A1367 -16.053 4.806 -35.554 1.00 51.77 O +HETATM 4742 H1 HOH A1367 -15.366 4.407 -34.941 1.00 51.77 H +HETATM 4743 H2 HOH A1367 -15.611 5.066 -36.416 1.00 51.77 H +HETATM 4744 O HOH A1374 -11.258 22.843 -15.256 1.00 45.38 O +HETATM 4745 H1 HOH A1374 -11.414 21.917 -14.904 1.00 45.38 H +HETATM 4746 H2 HOH A1374 -11.922 23.020 -15.986 1.00 45.38 H +HETATM 4747 O HOH A1379 1.460 25.653 -25.134 1.00 53.63 O +HETATM 4748 H1 HOH A1379 1.558 25.650 -24.132 1.00 53.63 H +HETATM 4749 H2 HOH A1379 1.812 26.519 -25.489 1.00 53.63 H +HETATM 4750 O HOH A1381 -10.785 -4.363 -35.468 1.00 52.69 O +HETATM 4751 H1 HOH A1381 -10.882 -4.287 -34.472 1.00 52.69 H +HETATM 4752 H2 HOH A1381 -9.819 -4.506 -35.690 1.00 52.69 H +HETATM 4753 O HOH A1382 11.586 21.266 -17.552 1.00 44.12 O +HETATM 4754 H1 HOH A1382 12.072 22.022 -17.992 1.00 44.12 H +HETATM 4755 H2 HOH A1382 11.771 21.284 -16.568 1.00 44.12 H +HETATM 4756 O HOH A1388 -20.268 13.044 -1.959 1.00 51.68 O +HETATM 4757 H1 HOH A1388 -19.953 13.996 -1.925 1.00 51.68 H +HETATM 4758 H2 HOH A1388 -19.556 12.459 -1.568 1.00 51.68 H +HETATM 4759 O HOH A1394 -8.203 1.938 -4.105 1.00 43.33 O +HETATM 4760 H1 HOH A1394 -8.463 1.333 -4.861 1.00 43.33 H +HETATM 4761 H2 HOH A1394 -8.767 2.767 -4.151 1.00 43.33 H +HETATM 4762 O HOH A1396 -27.765 -2.906 -18.989 1.00 50.68 O +HETATM 4763 H1 HOH A1396 -27.731 -1.905 -18.908 1.00 50.68 H +HETATM 4764 H2 HOH A1396 -27.014 -3.284 -18.440 1.00 50.68 H +HETATM 4765 O HOH A1397 -30.874 11.872 -15.139 1.00 52.33 O +HETATM 4766 H1 HOH A1397 -30.767 11.983 -14.146 1.00 52.33 H +HETATM 4767 H2 HOH A1397 -30.470 10.998 -15.416 1.00 52.33 H +HETATM 4768 O HOH A1400 -36.880 -3.993 -33.716 1.00 50.72 O +HETATM 4769 H1 HOH A1400 -37.147 -3.437 -34.504 1.00 50.72 H +HETATM 4770 H2 HOH A1400 -37.524 -4.752 -33.618 1.00 50.72 H +HETATM 4771 O HOH A1401 -24.206 -1.279 -35.770 1.00 53.88 O +HETATM 4772 H1 HOH A1401 -23.632 -1.063 -36.562 1.00 53.88 H +HETATM 4773 H2 HOH A1401 -25.118 -0.889 -35.914 1.00 53.88 H +HETATM 4774 O HOH A1406 -1.292 8.841 -35.635 1.00 44.73 O +HETATM 4775 H1 HOH A1406 -1.662 8.240 -34.923 1.00 44.73 H +HETATM 4776 H2 HOH A1406 -0.648 9.487 -35.214 1.00 44.73 H +HETATM 4777 O HOH A1412 -0.946 21.652 -15.116 1.00 53.19 O +HETATM 4778 H1 HOH A1412 -1.600 21.432 -15.844 1.00 53.19 H +HETATM 4779 H2 HOH A1412 -1.078 21.016 -14.353 1.00 53.19 H +HETATM 4780 O HOH A1415 -23.399 -9.578 -15.048 1.00 55.01 O +HETATM 4781 H1 HOH A1415 -23.421 -8.698 -15.526 1.00 55.01 H +HETATM 4782 H2 HOH A1415 -24.267 -10.053 -15.194 1.00 55.01 H +HETATM 4783 O HOH A1416 5.715 22.275 -28.185 1.00110.14 O +HETATM 4784 H1 HOH A1416 6.698 22.109 -28.267 1.00110.14 H +HETATM 4785 H2 HOH A1416 5.253 21.393 -28.063 1.00110.14 H +HETATM 4786 O HOH A1417 -27.286 10.455 -33.143 1.00 53.90 O +HETATM 4787 H1 HOH A1417 -27.557 11.412 -33.288 1.00 53.90 H +HETATM 4788 H2 HOH A1417 -27.516 10.197 -32.205 1.00 53.90 H +HETATM 4789 O HOH A1419 -33.125 0.444 -35.100 1.00 58.72 O +HETATM 4790 H1 HOH A1419 -32.946 1.047 -34.319 1.00 58.72 H +HETATM 4791 H2 HOH A1419 -32.253 0.120 -35.472 1.00 58.72 H +CONECT 1 4 5 6 +CONECT 4 1 +CONECT 5 1 +CONECT 6 1 +CONECT 4654 4655 4656 +CONECT 4655 4654 +CONECT 4656 4654 +CONECT 4657 4658 4659 +CONECT 4658 4657 +CONECT 4659 4657 +CONECT 4660 4661 4662 +CONECT 4661 4660 +CONECT 4662 4660 +CONECT 4663 4664 4665 +CONECT 4664 4663 +CONECT 4665 4663 +CONECT 4666 4667 4668 +CONECT 4667 4666 +CONECT 4668 4666 +CONECT 4669 4670 4671 +CONECT 4670 4669 +CONECT 4671 4669 +CONECT 4672 4673 4674 +CONECT 4673 4672 +CONECT 4674 4672 +CONECT 4675 4676 4677 +CONECT 4676 4675 +CONECT 4677 4675 +CONECT 4678 4679 4680 +CONECT 4679 4678 +CONECT 4680 4678 +CONECT 4681 4682 4683 +CONECT 4682 4681 +CONECT 4683 4681 +CONECT 4684 4685 4686 +CONECT 4685 4684 +CONECT 4686 4684 +CONECT 4687 4688 4689 +CONECT 4688 4687 +CONECT 4689 4687 +CONECT 4690 4691 4692 +CONECT 4691 4690 +CONECT 4692 4690 +CONECT 4693 4694 4695 +CONECT 4694 4693 +CONECT 4695 4693 +CONECT 4696 4697 4698 +CONECT 4697 4696 +CONECT 4698 4696 +CONECT 4699 4700 4701 +CONECT 4700 4699 +CONECT 4701 4699 +CONECT 4702 4703 4704 +CONECT 4703 4702 +CONECT 4704 4702 +CONECT 4705 4706 4707 +CONECT 4706 4705 +CONECT 4707 4705 +CONECT 4708 4709 4710 +CONECT 4709 4708 +CONECT 4710 4708 +CONECT 4711 4712 4713 +CONECT 4712 4711 +CONECT 4713 4711 +CONECT 4714 4715 4716 +CONECT 4715 4714 +CONECT 4716 4714 +CONECT 4717 4718 4719 +CONECT 4718 4717 +CONECT 4719 4717 +CONECT 4720 4721 4722 +CONECT 4721 4720 +CONECT 4722 4720 +CONECT 4723 4724 4725 +CONECT 4724 4723 +CONECT 4725 4723 +CONECT 4726 4727 4728 +CONECT 4727 4726 +CONECT 4728 4726 +CONECT 4729 4730 4731 +CONECT 4730 4729 +CONECT 4731 4729 +CONECT 4732 4733 4734 +CONECT 4733 4732 +CONECT 4734 4732 +CONECT 4735 4736 4737 +CONECT 4736 4735 +CONECT 4737 4735 +CONECT 4738 4739 4740 +CONECT 4739 4738 +CONECT 4740 4738 +CONECT 4741 4742 4743 +CONECT 4742 4741 +CONECT 4743 4741 +CONECT 4744 4745 4746 +CONECT 4745 4744 +CONECT 4746 4744 +CONECT 4747 4748 4749 +CONECT 4748 4747 +CONECT 4749 4747 +CONECT 4750 4751 4752 +CONECT 4751 4750 +CONECT 4752 4750 +CONECT 4753 4754 4755 +CONECT 4754 4753 +CONECT 4755 4753 +CONECT 4756 4757 4758 +CONECT 4757 4756 +CONECT 4758 4756 +CONECT 4759 4760 4761 +CONECT 4760 4759 +CONECT 4761 4759 +CONECT 4762 4763 4764 +CONECT 4763 4762 +CONECT 4764 4762 +CONECT 4765 4766 4767 +CONECT 4766 4765 +CONECT 4767 4765 +CONECT 4768 4769 4770 +CONECT 4769 4768 +CONECT 4770 4768 +CONECT 4771 4772 4773 +CONECT 4772 4771 +CONECT 4773 4771 +CONECT 4774 4775 4776 +CONECT 4775 4774 +CONECT 4776 4774 +CONECT 4777 4778 4779 +CONECT 4778 4777 +CONECT 4779 4777 +CONECT 4780 4781 4782 +CONECT 4781 4780 +CONECT 4782 4780 +CONECT 4783 4784 4785 +CONECT 4784 4783 +CONECT 4785 4783 +CONECT 4786 4787 4788 +CONECT 4787 4786 +CONECT 4788 4786 +CONECT 4789 4790 4791 +CONECT 4790 4789 +CONECT 4791 4789 +END From c6ddc35b5c251d5608414327d3c6fedc67501d98 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Thu, 24 Apr 2025 10:58:23 +0200 Subject: [PATCH 2/8] Add comments that mappings are not used outside the scorer --- openmm_septop/python_tutorial.ipynb | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/openmm_septop/python_tutorial.ipynb b/openmm_septop/python_tutorial.ipynb index f9eab10..8405439 100644 --- a/openmm_septop/python_tutorial.ipynb +++ b/openmm_septop/python_tutorial.ipynb @@ -96,11 +96,11 @@ "source": [ "## Creating the `LigandNetwork`\n", "\n", - "The first step is to create a `LigandNetwork`. Here, we will be using the same process as in the relative hybrid topology protocol, including the use of a mapper, even though mappings will not be used in the protocol. This is a temporary solution until we have developed scores specifically for the SepTop protocol.\n", + "The first step is to create a `LigandNetwork`. Here, we will be using the same process as in the relative hybrid topology protocol, including the use of a mapper which is required by the scorer. **The mappings will not be used in the protocol.** This is a temporary solution until we have developed a scorer specifically for the SepTop protocol.\n", "\n", "The pipeline for creating a `LigandNetwork` can involve three components:\n", "\n", - "* **Atom Mapper**: Proposes potential atom mappings (descriptions of the alchemical change) for pairs of ligands. We will use the `LomapAtomMapper`. The atom mapping will only be used to score the potential edges, but will not used in the protocol.\n", + "* **Atom Mapper**: Proposes potential atom mappings (descriptions of the alchemical change) for pairs of ligands. We will use the `LomapAtomMapper`. **The atom mapping will only be used to score the potential edges, the atom mapping is not used outside of the scorer**.\n", "* **Scorer**: Given an atom mapping, provides an estimate of the quality of that mapping (higher scores are better). We will use `default_lomap_scorer`.\n", "* **Network Planner**: Creates the actual `LigandNetwork`; different network planners provide different strategies. We will create a minimal spanning network with the `generate_minimal_spanning_network` method.\n", "\n", @@ -395,7 +395,9 @@ "source": [ "To summarize, this `Transformation` contains:\n", "- chemical models of both sides of the alchemical transformation in `systemA` and `systemB`\n", - "- a description of the exact computational algorithm to use to perform the estimate in `protocol`" + "- a description of the exact computational algorithm to use to perform the estimate in `protocol`\n", + "\n", + "**The `mapping` is set to `None` since no atoms are mapped in the SepTop protocol.**" ] }, { From 886822bc6fc272012a12b07dc3317451fb0474d5 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Thu, 24 Apr 2025 15:38:32 +0200 Subject: [PATCH 3/8] Address review comments --- openmm_septop/python_tutorial.ipynb | 71 +++++++++++++++++++++++++++-- 1 file changed, 66 insertions(+), 5 deletions(-) diff --git a/openmm_septop/python_tutorial.ipynb b/openmm_septop/python_tutorial.ipynb index 8405439..f3792a1 100644 --- a/openmm_septop/python_tutorial.ipynb +++ b/openmm_septop/python_tutorial.ipynb @@ -7,7 +7,7 @@ "source": [ "# Running a SepTop RBFE calculation\n", "\n", - "This tutorial gives a step-by-step process to set up a relative binding free energy (RBFE) simulation campaign using the Separated Topologies Protocol in OpenFE." + "This tutorial gives a step-by-step process to set up a relative binding free energy (RBFE) simulation campaign using the [Separated Topologies Protocol](https://pubs.acs.org/doi/10.1021/acs.jctc.3c00282) in OpenFE." ] }, { @@ -214,7 +214,11 @@ "\n", "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule in the `LigandNetwork`. We'll create a `SolventComponent` to describe the solvent, and a `ProteinComponent` for the protein.\n", "\n", - "The `Component`s are joined in a `ChemicalSystem`, which describes all the particles in the simulation." + "The `Component`s are joined in a `ChemicalSystem`, which describes all the particles in the simulation.\n", + "\n", + "In state A of the SepTop protocol, the ligand A is fully interacting in the complex and the ChemicalSystem contains the ligand A, the protein, and the solvent. Ligand B is fully decoupled in this state. In the other endstate, state B, ligand B is fully interacting in the complex while ligand A is decoupled. Therefore, the ChemicalSystem in state B only contains the ligand B, protein and the solvent.\n", + "\n", + "Note that for SepTop simulations, we are not separately defining the end states of the solvent leg, but the protocol creates that based on the complex states." ] }, { @@ -251,7 +255,7 @@ " 'protein': protein\n", "})\n", "systemB = openfe.ChemicalSystem({\n", - " 'ligand': charged_ligands[0],\n", + " 'ligand': charged_ligands[1],\n", " 'solvent': solvent,\n", " 'protein': protein \n", "})" @@ -450,7 +454,7 @@ "id": "6c61fe36", "metadata": {}, "source": [ - "## Writing the `AlchemicalNetwork` to disk\n", + "## Running the SepTop simulations using the OpenFE CLI\n", "\n", "We'll write out each transformation to disk, so that they can be run independently using the `openfe quickrun` command:" ] @@ -499,7 +503,64 @@ "id": "c30e8ae2", "metadata": {}, "source": [ - "Each of these individual `.json` files contains a `Transformation`, which contains all the information to run the calculation. These could be farmed out as individual jobs on a HPC cluster. For details on running them, follow from the section on running simulations in the RBFE CLI tutorial." + "Each of these individual `.json` files contains a `Transformation`, which contains all the information to run the calculation. These could be farmed out as individual jobs on a HPC cluster." + ] + }, + { + "cell_type": "markdown", + "id": "32178871-7539-4042-9861-4d37b5ba497b", + "metadata": {}, + "source": [ + "You can run the SepTop simulation from the CLI by using the `openfe quickrun` command. It takes a transformation JSON as input, and the flags -o to give the final output JSON file and -d for the directory where simulation results should be stored. For example,\n", + "\n", + "`openfe quickrun path/to/transformation.json -o results.json -d working-directory`\n", + "\n", + "where path/to/transformation.json is the path to one of the files created above." + ] + }, + { + "cell_type": "markdown", + "id": "a0968657-7b60-4b10-ab3b-5303cf08caa1", + "metadata": {}, + "source": [ + "## Analysis" + ] + }, + { + "cell_type": "markdown", + "id": "4c7cd90f-c0e5-4191-b959-70918f50297e", + "metadata": {}, + "source": [ + "Finally now that we've run our simulations, let's go ahead and gather the free energies for both phases.\n", + "If you ran the simulation using the CLI (i.e. by calling openfe quickrun ) you will end up with a JSON output file fpr each transformation. To get your simulation results you can load them back into Python in the following manner:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "de7d7920-b171-42fe-9b82-5ff5694d26e5", + "metadata": {}, + "outputs": [], + "source": [ + "import gzip\n", + "import json\n", + "import gufe\n", + "\n", + "outfile = \"results_septop/rbfe_lig_ejm_31_lig_ejm_42.json\"\n", + "with open(outfile) as stream:\n", + " results = json.load(stream)\n", + " estimate = results['estimate']\n", + " uncertainty = results['uncertainty']" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "0e2e0727-2c4a-4b60-947c-44504aed2eee", + "metadata": {}, + "outputs": [], + "source": [ + "estimate" ] } ], From 7f7dd221ae4511532490281f30ffc0ab2e043b2a Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Mon, 28 Apr 2025 13:12:47 +0200 Subject: [PATCH 4/8] small fix --- openmm_septop/python_tutorial.ipynb | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/openmm_septop/python_tutorial.ipynb b/openmm_septop/python_tutorial.ipynb index f3792a1..76a18fe 100644 --- a/openmm_septop/python_tutorial.ipynb +++ b/openmm_septop/python_tutorial.ipynb @@ -96,7 +96,7 @@ "source": [ "## Creating the `LigandNetwork`\n", "\n", - "The first step is to create a `LigandNetwork`. Here, we will be using the same process as in the relative hybrid topology protocol, including the use of a mapper which is required by the scorer. **The mappings will not be used in the protocol.** This is a temporary solution until we have developed a scorer specifically for the SepTop protocol.\n", + "The first step is to create a `LigandNetwork`. Here, we will be using the same process as in the relative hybrid topology `Protocol`, including the use of a mapper which is required by the scorer. **The mappings will not be used in the `Protocol`.** This is a temporary solution until we have developed a scorer specifically for the `SepTopProtocol`.\n", "\n", "The pipeline for creating a `LigandNetwork` can involve three components:\n", "\n", @@ -214,11 +214,11 @@ "\n", "OpenFE describes complex molecular systems as being composed of `Component`s. For example, we have `SmallMoleculeComponent` for each small molecule in the `LigandNetwork`. We'll create a `SolventComponent` to describe the solvent, and a `ProteinComponent` for the protein.\n", "\n", - "The `Component`s are joined in a `ChemicalSystem`, which describes all the particles in the simulation.\n", + "The `Component`s are joined in a `ChemicalSystem` to define the entire system.\n", "\n", - "In state A of the SepTop protocol, the ligand A is fully interacting in the complex and the ChemicalSystem contains the ligand A, the protein, and the solvent. Ligand B is fully decoupled in this state. In the other endstate, state B, ligand B is fully interacting in the complex while ligand A is decoupled. Therefore, the ChemicalSystem in state B only contains the ligand B, protein and the solvent.\n", + "In state A of the `SepTopProtocol`, the ligand A is fully interacting in the complex and the ChemicalSystem contains the ligand A, the protein, and the solvent. Ligand B is fully decoupled in this state. In the other endstate, state B, ligand B is fully interacting in the complex while ligand A is decoupled. Therefore, the ChemicalSystem in state B only contains the ligand B, protein and the solvent.\n", "\n", - "Note that for SepTop simulations, we are not separately defining the end states of the solvent leg, but the protocol creates that based on the complex states." + "Note that for SepTop simulations, we are not separately defining the end states of the solvent leg, but the `Protocol` creates that based on the complex states." ] }, { @@ -268,7 +268,7 @@ "source": [ "### Creating a `Protocol`\n", "\n", - "The actual simulation is performed by a `Protocol`. We'll use an OpenMM-based hybrid topology relative free energy `Protocol`." + "The actual simulation is performed by a `Protocol`. We'll use an OpenMM-based separated topologies relative free energy `Protocol`." ] }, { @@ -304,7 +304,7 @@ "id": "3bddfa3c", "metadata": {}, "source": [ - "The easiest way to customize protocol settings is to start with the default settings, and modify them. Many settings carry units with them." + "The easiest way to customize `Protocol` settings is to start with the default settings, and modify them. Many settings carry units with them." ] }, { @@ -353,7 +353,7 @@ "id": "56658a3a", "metadata": {}, "source": [ - "We'll use the default settings for the protocol we'll use later, to match the behavior of the CLI." + "We'll use the default settings for the `Protocol` we'll use later, to match the behavior of the CLI." ] }, { @@ -399,7 +399,7 @@ "source": [ "To summarize, this `Transformation` contains:\n", "- chemical models of both sides of the alchemical transformation in `systemA` and `systemB`\n", - "- a description of the exact computational algorithm to use to perform the estimate in `protocol`\n", + "- a description of the exact computational algorithm to use to perform the estimate in `Protocol`\n", "\n", "**The `mapping` is set to `None` since no atoms are mapped in the SepTop protocol.**" ] From 2a1cf518476ff9f87298d2c45985c13121752781 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Mon, 28 Apr 2025 13:53:49 +0200 Subject: [PATCH 5/8] Address review comments 2 --- openmm_septop/python_tutorial.ipynb | 71 ++++++++--------------------- 1 file changed, 19 insertions(+), 52 deletions(-) diff --git a/openmm_septop/python_tutorial.ipynb b/openmm_septop/python_tutorial.ipynb index 76a18fe..3523f34 100644 --- a/openmm_septop/python_tutorial.ipynb +++ b/openmm_septop/python_tutorial.ipynb @@ -7,12 +7,28 @@ "source": [ "# Running a SepTop RBFE calculation\n", "\n", - "This tutorial gives a step-by-step process to set up a relative binding free energy (RBFE) simulation campaign using the [Separated Topologies Protocol](https://pubs.acs.org/doi/10.1021/acs.jctc.3c00282) in OpenFE." + "This tutorial gives a step-by-step process to set up a relative binding free energy (RBFE) simulation campaign using the [Separated Topologies Protocol](https://pubs.acs.org/doi/10.1021/acs.jctc.3c00282) in OpenFE.\n", + "In this tutorial we are performing a relative binding free energy calculation of two ligands binding to TYK2.\n", + "\n", + "The relative binding free energy is obtained through a thermodynamic cycle. The ligands are transformed into each other both in solvent, giving \n", + "$\\Delta\\Delta G$ (solvent) and in the complex, giving $\\Delta\\Delta G$ (complex), which allows calculation of the relative binding free energy, $\\Delta\\Delta G$. \n", + "Each ligand is represented with its own set of coordinates, meaning that the interactions of all atoms are turned off/on. Therefore, restraints are required: \n", + "Ligands are restrained to the protein in the complex states using orientational (Boresch-style) restraints; in the solvent states ligands are restrained to each other using a single harmonic distance restraint. Restraints are not depicted in the graphic below for simplicity.\n", + "\n", + "Note: In this `Protocol`, the coulombic interactions of the molecule are fully turned off (annihilated), while the Lennard-Jones interactions are decoupled, meaning the intermolecular interactions are turned off, whilst keeping the intramolecular Lennard-Jones interactions." + ] + }, + { + "cell_type": "markdown", + "id": "23881797-0bd3-408b-9212-ac206d46cd39", + "metadata": {}, + "source": [ + "" ] }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 2, "id": "fc97de03", "metadata": {}, "outputs": [], @@ -299,61 +315,12 @@ "from openfe.protocols.openmm_septop import SepTopProtocol" ] }, - { - "cell_type": "markdown", - "id": "3bddfa3c", - "metadata": {}, - "source": [ - "The easiest way to customize `Protocol` settings is to start with the default settings, and modify them. Many settings carry units with them." - ] - }, - { - "cell_type": "code", - "execution_count": 12, - "id": "fb839094", - "metadata": {}, - "outputs": [ - { - "data": { - "text/html": [ - "298.15 kelvin" - ], - "text/latex": [ - "$298.15\\ \\mathrm{kelvin}$" - ], - "text/plain": [ - "298.15 " - ] - }, - "execution_count": 12, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "settings = SepTopProtocol.default_settings()\n", - "settings.thermo_settings.temperature # display default value" - ] - }, - { - "cell_type": "code", - "execution_count": 13, - "id": "e83630f0", - "metadata": {}, - "outputs": [], - "source": [ - "from openff.units import unit\n", - "\n", - "# change the value\n", - "settings.thermo_settings.temperature = 310.0 * unit.kelvin" - ] - }, { "cell_type": "markdown", "id": "56658a3a", "metadata": {}, "source": [ - "We'll use the default settings for the `Protocol` we'll use later, to match the behavior of the CLI." + "We'll use the default settings for the `Protocol` in this tutorial." ] }, { From 4bea316c8026c973568f9fe86f672dffcbbf5d30 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Mon, 28 Apr 2025 13:54:05 +0200 Subject: [PATCH 6/8] Add SepTop cycle --- openmm_septop/septop_cycle.png | Bin 0 -> 216060 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 openmm_septop/septop_cycle.png diff --git a/openmm_septop/septop_cycle.png b/openmm_septop/septop_cycle.png new file mode 100644 index 0000000000000000000000000000000000000000..beb946e66ce708251c6d19b01189c87f99103882 GIT binary patch literal 216060 zcmaHT1y~$QwlMDQ1c%@*!7XTTcXtVcGsr-2wYO^-6RWANh>h_A0}c)jTj`CQHXIzXI~*LMGa3r4;a**}VYqzw(IAuzGN>b!3&4 zV5yFcr=6Xvm!q3^gDiOvtN`8pjgc1|90}u}3tmb4_I4NL=JxgVP)gH`Vj9^OSW1z{d2J{P%kOtMPw6{8vM9?mtui4^aFQ z&i^Qd0a_A6ocq5QO%j8WDwh_vj+9Pv8oIC)hH-xm_$Js7%Rf_C9zM?~&O#c7=hARW za<6s$;2~Y;nJ*WO${rPWjUUasDomUK3tVqoUUJuS`jaP<_YOSxO>VaN@nlZe@htIp zS&<hHQJ;e^j7F@KKgVaLpr0sAv4&yP-uOaQDIfKi?;h;C+ZmIdZW}?EmrBAxNfXi2v)$ 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zykJ;{$rQd#%T{(FxCXWpBl6reYL*~0$Y-|mpN#*vX;33VK-#`{Zg1LPnRNBO zO0&ZdDsllsi4rF1Bq6ru5madP73K-t@4sl(aE4Qf9OzPTQG@wh`otF~s`!gB&H)R>-^q zwAGRwIEgJNXh;R~&wYBR5#76XYyLa*6JgJt*XR?!1!Z5`ckDKQy5j6u3BMkPU7!9? z`OcHdss&fR476{J7AHx9jTap!Sayv(*!vAe{_{%fb;9;QmQWd6HVi_Fd#OCI%vHg% zp@8!0)6GZSjm5p&osF6^z7l~qS+pcF2}PUyVrsWV(3phoHSsn#TQF)s;)kF{L-Nth z#%^H`9+BECbtr!(nwq^i$)F3r1ZEY8J!zDATr)Ymx0v@KWu)VOrvB~WjWV869`(Mf zo8yPP%;J7UHF-~7->S|OZPj0!^-L6OG_ci~I63aWTa5|NNq0Gt9rC~2+?X8#QHphY z(kyZgl Date: Mon, 28 Apr 2025 14:18:50 +0200 Subject: [PATCH 7/8] Update default settings --- openmm_septop/python_tutorial.ipynb | 48 ++++++++++++++++++++--------- 1 file changed, 33 insertions(+), 15 deletions(-) diff --git a/openmm_septop/python_tutorial.ipynb b/openmm_septop/python_tutorial.ipynb index 3523f34..35425d6 100644 --- a/openmm_septop/python_tutorial.ipynb +++ b/openmm_septop/python_tutorial.ipynb @@ -28,7 +28,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 1, "id": "fc97de03", "metadata": {}, "outputs": [], @@ -84,7 +84,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Generating charges: 100%|███████████████████████| 10/10 [02:35<00:00, 15.56s/it]\n" + "Generating charges: 100%|███████████████████████| 10/10 [02:41<00:00, 16.12s/it]\n" ] } ], @@ -125,7 +125,7 @@ }, { "cell_type": "code", - "execution_count": 24, + "execution_count": 4, "id": "5a3cf244", "metadata": {}, "outputs": [], @@ -145,7 +145,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": 5, "id": "f6e7bce5", "metadata": {}, "outputs": [], @@ -167,7 +167,7 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": 6, "id": "e6ca6131", "metadata": {}, "outputs": [ @@ -178,7 +178,7 @@ "

" ] }, - "execution_count": 26, + "execution_count": 6, "metadata": {}, "output_type": "execute_result" } @@ -198,7 +198,7 @@ }, { "cell_type": "code", - "execution_count": 27, + "execution_count": 7, "id": "2263838f", "metadata": {}, "outputs": [], @@ -320,18 +320,36 @@ "id": "56658a3a", "metadata": {}, "source": [ - "We'll use the default settings for the `Protocol` in this tutorial." + "There are various different parameters which can be set to determine how the SepTop simulation will take place.\n", + "\n", + "The easiest way to customize protocol settings is to start with the default settings, and modify them. Many settings carry units with them.\n", + "\n", + "Here, we will change the default simulation time to speed things up for the tutorial." ] }, { "cell_type": "code", "execution_count": 14, + "id": "c2b3de6d-1f11-432d-82f3-9deff16c78dc", + "metadata": {}, + "outputs": [], + "source": [ + "from openff.units import unit\n", + "settings = SepTopProtocol.default_settings()\n", + "settings.solvent_simulation_settings.equilibration_length = 10 * unit.picosecond\n", + "settings.solvent_simulation_settings.production_length = 500 * unit.picosecond\n", + "settings.complex_simulation_settings.equilibration_length = 10 * unit.picosecond\n", + "settings.complex_simulation_settings.production_length = 500 * unit.picosecond" + ] + }, + { + "cell_type": "code", + "execution_count": 15, "id": "7adf42d6", "metadata": {}, "outputs": [], "source": [ - "default_settings = SepTopProtocol.default_settings()\n", - "protocol = SepTopProtocol(default_settings)" + "protocol = SepTopProtocol(settings)" ] }, { @@ -346,7 +364,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 16, "id": "44ba94ca", "metadata": {}, "outputs": [], @@ -383,7 +401,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 17, "id": "66666a80", "metadata": {}, "outputs": [], @@ -428,7 +446,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 18, "id": "d6cebd9a", "metadata": {}, "outputs": [], @@ -445,7 +463,7 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": 19, "id": "b96b57a9", "metadata": {}, "outputs": [ @@ -499,7 +517,7 @@ "metadata": {}, "source": [ "Finally now that we've run our simulations, let's go ahead and gather the free energies for both phases.\n", - "If you ran the simulation using the CLI (i.e. by calling openfe quickrun ) you will end up with a JSON output file fpr each transformation. To get your simulation results you can load them back into Python in the following manner:" + "If you ran the simulation using the CLI (i.e. by calling openfe quickrun ) you will end up with a JSON output file for each transformation. To get your simulation results you can load them back into Python in the following manner:" ] }, { From f8c63a0d969941480228713636f626c6da5cae54 Mon Sep 17 00:00:00 2001 From: hannahbaumann Date: Tue, 29 Apr 2025 15:32:43 +0200 Subject: [PATCH 8/8] Add SepTop results example --- openmm_septop/python_tutorial.ipynb | 50 +++++++++++++------ .../results/rbfe_lig_ejm_31_lig_ejm_42.json | 1 + 2 files changed, 37 insertions(+), 14 deletions(-) create mode 100644 openmm_septop/results/rbfe_lig_ejm_31_lig_ejm_42.json diff --git a/openmm_septop/python_tutorial.ipynb b/openmm_septop/python_tutorial.ipynb index 35425d6..7e6ddbb 100644 --- a/openmm_septop/python_tutorial.ipynb +++ b/openmm_septop/python_tutorial.ipynb @@ -12,8 +12,8 @@ "\n", "The relative binding free energy is obtained through a thermodynamic cycle. The ligands are transformed into each other both in solvent, giving \n", "$\\Delta\\Delta G$ (solvent) and in the complex, giving $\\Delta\\Delta G$ (complex), which allows calculation of the relative binding free energy, $\\Delta\\Delta G$. \n", - "Each ligand is represented with its own set of coordinates, meaning that the interactions of all atoms are turned off/on. Therefore, restraints are required: \n", - "Ligands are restrained to the protein in the complex states using orientational (Boresch-style) restraints; in the solvent states ligands are restrained to each other using a single harmonic distance restraint. Restraints are not depicted in the graphic below for simplicity.\n", + "Each ligand is represented with its own set of coordinates, meaning that the interactions of all atoms of one ligand are turned off while simultaneously turning on the interactions of all atoms of the other ligand. Therefore, restraints are required: \n", + "Ligands are restrained to the protein in the complex states using orientational (Boresch-style) restraints; in the solvent states ligands are restrained to remain apart from each other using a single harmonic distance restraint between the ligands. Restraints are not depicted in the thermodynamic cycle below for simplicity.\n", "\n", "Note: In this `Protocol`, the coulombic interactions of the molecule are fully turned off (annihilated), while the Lennard-Jones interactions are decoupled, meaning the intermolecular interactions are turned off, whilst keeping the intramolecular Lennard-Jones interactions." ] @@ -84,7 +84,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "Generating charges: 100%|███████████████████████| 10/10 [02:41<00:00, 16.12s/it]\n" + "Generating charges: 100%|███████████████████████| 10/10 [02:38<00:00, 15.87s/it]\n" ] } ], @@ -112,7 +112,7 @@ "source": [ "## Creating the `LigandNetwork`\n", "\n", - "The first step is to create a `LigandNetwork`. Here, we will be using the same process as in the relative hybrid topology `Protocol`, including the use of a mapper which is required by the scorer. **The mappings will not be used in the `Protocol`.** This is a temporary solution until we have developed a scorer specifically for the `SepTopProtocol`.\n", + "The first step is to create a `LigandNetwork`. Here, we will be using the same process as in the relative hybrid topology `Protocol`, including the use of a mapper which is required by the scorer. **The mappings will not be used in the `Protocol`.** This is a temporary solution until we have developed a scorer specifically for the `SepTopProtocol`. Alternatively, the user can also manually define the edges they want to run when creating the transformations below, without creating a `LigandNetwork` first.\n", "\n", "The pipeline for creating a `LigandNetwork` can involve three components:\n", "\n", @@ -329,7 +329,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": 12, "id": "c2b3de6d-1f11-432d-82f3-9deff16c78dc", "metadata": {}, "outputs": [], @@ -344,7 +344,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 13, "id": "7adf42d6", "metadata": {}, "outputs": [], @@ -364,7 +364,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 14, "id": "44ba94ca", "metadata": {}, "outputs": [], @@ -401,7 +401,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 15, "id": "66666a80", "metadata": {}, "outputs": [], @@ -446,7 +446,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": 16, "id": "d6cebd9a", "metadata": {}, "outputs": [], @@ -463,7 +463,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 17, "id": "b96b57a9", "metadata": {}, "outputs": [ @@ -522,7 +522,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 18, "id": "de7d7920-b171-42fe-9b82-5ff5694d26e5", "metadata": {}, "outputs": [], @@ -531,7 +531,7 @@ "import json\n", "import gufe\n", "\n", - "outfile = \"results_septop/rbfe_lig_ejm_31_lig_ejm_42.json\"\n", + "outfile = \"results/rbfe_lig_ejm_31_lig_ejm_42.json\"\n", "with open(outfile) as stream:\n", " results = json.load(stream)\n", " estimate = results['estimate']\n", @@ -540,13 +540,35 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 19, "id": "0e2e0727-2c4a-4b60-947c-44504aed2eee", "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/plain": [ + "{'magnitude': -1.0343272142162547,\n", + " 'unit': 'kilocalorie_per_mole',\n", + " ':is_custom:': True,\n", + " 'pint_unit_registry': 'openff_units'}" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ "estimate" ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8bd82399-c523-4960-a0c1-38dbc0901b57", + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { diff --git a/openmm_septop/results/rbfe_lig_ejm_31_lig_ejm_42.json b/openmm_septop/results/rbfe_lig_ejm_31_lig_ejm_42.json new file mode 100644 index 0000000..f5a6b3d --- /dev/null +++ b/openmm_septop/results/rbfe_lig_ejm_31_lig_ejm_42.json @@ -0,0 +1 @@ +{"estimate": {"magnitude": -1.0343272142162547, "unit": "kilocalorie_per_mole", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "uncertainty": {"magnitude": 0.0, "unit": "kilocalorie_per_mole", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "protocol_result": {"n_protocol_dag_results": 1, "data": {"solvent_setup": {"60533754923288058300839004970983947083": [{"name": "SepTop RBFE Setup, transformation lig_ejm_31 to lig_ejm_42, solvent leg: repeat 0 generation 0", "_key": "ProtocolUnitResult-cca5fd08b07549439c15353648a82480", "source_key": "SepTopSolventSetupUnit-e2f88b2bafca44e0883956a7ef60481d", "inputs": {"protocol": {"settings": {"__class__": "SepTopSettings", "__module__": "openfe.protocols.openmm_septop.equil_septop_settings", ":is_custom:": true, "protocol_repeats": 1, "forcefield_settings": {"__class__": "OpenMMSystemGeneratorFFSettings", "__module__": "gufe.settings.models", ":is_custom:": true, "constraints": "hbonds", "rigid_water": true, "hydrogen_mass": 3.0, "forcefields": ["amber/ff14SB.xml", "amber/tip3p_standard.xml", "amber/tip3p_HFE_multivalent.xml", "amber/phosaa10.xml"], "small_molecule_forcefield": "openff-2.1.1", "nonbonded_cutoff": {"magnitude": 0.9, "unit": "nanometer", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "nonbonded_method": "PME"}, "thermo_settings": {"__class__": "ThermoSettings", "__module__": "gufe.settings.models", ":is_custom:": true, "temperature": {"magnitude": 298.15, "unit": "kelvin", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "pressure": {"magnitude": 0.9869232667160129, "unit": "standard_atmosphere", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "ph": null, "redox_potential": null}, "solvent_solvation_settings": {"__class__": "OpenMMSolvationSettings", "__module__": "openfe.protocols.openmm_utils.omm_settings", ":is_custom:": true, "solvent_model": "tip3p", "solvent_padding": {"magnitude": 1.3, "unit": "nanometer", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "box_shape": "dodecahedron", "number_of_solvent_molecules": null, "box_vectors": null, "box_size": null}, "complex_solvation_settings": {"__class__": "OpenMMSolvationSettings", "__module__": "openfe.protocols.openmm_utils.omm_settings", ":is_custom:": true, "solvent_model": "tip3p", "solvent_padding": {"magnitude": 1.0, "unit": "nanometer", ":is_custom:": true, "pint_unit_registry": "openff_units"}, "box_shape": "dodecahedron", "number_of_solvent_molecules": null, "box_vectors": null, "box_size": null}, "alchemical_settings": {"__class__": "AlchemicalSettings", "__module__": "openfe.protocols.openmm_septop.equil_septop_settings", ":is_custom:": true}, "solvent_lambda_settings": {"__class__": "LambdaSettings", "__module__": "openfe.protocols.openmm_septop.equil_septop_settings", ":is_custom:": true, "lambda_elec_A": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0], "lambda_elec_B": [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 0.875, 0.75, 0.625, 0.5, 0.375, 0.25, 0.125, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], "lambda_vdw_A": [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.15, 0.23, 0.3, 0.4, 0.52, 0.64, 0.76, 0.88, 1.0], "lambda_vdw_B": [1.0, 0.85, 0.77, 0.7, 0.6, 0.48, 0.36, 0.24, 0.12, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 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