diff --git a/openfe/tests/data/6CZJ.pdb b/openfe/tests/data/6CZJ.pdb new file mode 100644 index 000000000..99fc99c3d --- /dev/null +++ b/openfe/tests/data/6CZJ.pdb @@ -0,0 +1,2190 @@ +HEADER DE NOVO PROTEIN 09-APR-18 6CZJ +TITLE STRUCTURE OF A REDESIGNED BETA BARREL, B10 +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: B10; +COMPND 3 CHAIN: A, B; +COMPND 4 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; +SOURCE 3 ORGANISM_TAXID: 32630; +SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 +KEYWDS BETA BARREL, ROSSETTA, COMPUTATIONAL, DE NOVO, DE NOVO PROTEIN +EXPDTA X-RAY DIFFRACTION +AUTHOR L.A.DOYLE,B.L.STODDARD +REVDAT 6 13-MAR-24 6CZJ 1 REMARK +REVDAT 5 01-JAN-20 6CZJ 1 REMARK +REVDAT 4 17-APR-19 6CZJ 1 COMPND +REVDAT 3 10-OCT-18 6CZJ 1 COMPND JRNL +REVDAT 2 26-SEP-18 6CZJ 1 JRNL +REVDAT 1 19-SEP-18 6CZJ 0 +JRNL AUTH J.DOU,A.A.VOROBIEVA,W.SHEFFLER,L.A.DOYLE,H.PARK,M.J.BICK, +JRNL AUTH 2 B.MAO,G.W.FOIGHT,M.Y.LEE,L.A.GAGNON,L.CARTER,B.SANKARAN, +JRNL AUTH 3 S.OVCHINNIKOV,E.MARCOS,P.S.HUANG,J.C.VAUGHAN,B.L.STODDARD, +JRNL AUTH 4 D.BAKER +JRNL TITL DE NOVO DESIGN OF A FLUORESCENCE-ACTIVATING BETA-BARREL. +JRNL REF NATURE V. 561 485 2018 +JRNL REFN ESSN 1476-4687 +JRNL PMID 30209393 +JRNL DOI 10.1038/S41586-018-0509-0 +REMARK 2 +REMARK 2 RESOLUTION. 2.10 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : PHENIX +REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN +REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, +REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, +REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, +REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, +REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, +REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT +REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART +REMARK 3 +REMARK 3 REFINEMENT TARGET : NULL +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 27.88 +REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.350 +REMARK 3 COMPLETENESS FOR RANGE (%) : 97.6 +REMARK 3 NUMBER OF REFLECTIONS : 11225 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 R VALUE (WORKING + TEST SET) : 0.184 +REMARK 3 R VALUE (WORKING SET) : 0.179 +REMARK 3 FREE R VALUE : 0.226 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.020 +REMARK 3 FREE R VALUE TEST SET COUNT : 1125 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). +REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE +REMARK 3 1 27.8825 - 4.1950 1.00 1342 148 0.1632 0.1786 +REMARK 3 2 4.1950 - 3.3315 0.99 1278 148 0.1511 0.1943 +REMARK 3 3 3.3315 - 2.9109 0.99 1289 146 0.1787 0.2082 +REMARK 3 4 2.9109 - 2.6450 0.99 1273 140 0.2095 0.2816 +REMARK 3 5 2.6450 - 2.4555 0.98 1245 142 0.2014 0.2873 +REMARK 3 6 2.4555 - 2.3108 0.98 1273 137 0.1941 0.2560 +REMARK 3 7 2.3108 - 2.1951 0.98 1250 137 0.1902 0.2290 +REMARK 3 8 2.1951 - 2.0996 0.90 1150 127 0.1921 0.2872 +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : NULL +REMARK 3 SOLVENT RADIUS : 1.11 +REMARK 3 SHRINKAGE RADIUS : 0.90 +REMARK 3 K_SOL : NULL +REMARK 3 B_SOL : NULL +REMARK 3 +REMARK 3 ERROR ESTIMATES. +REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.240 +REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.970 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : 15.47 +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 16.88 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 TWINNING INFORMATION. +REMARK 3 FRACTION: NULL +REMARK 3 OPERATOR: NULL +REMARK 3 +REMARK 3 DEVIATIONS FROM IDEAL VALUES. +REMARK 3 RMSD COUNT +REMARK 3 BOND : 0.002 1629 +REMARK 3 ANGLE : 0.508 2228 +REMARK 3 CHIRALITY : 0.042 275 +REMARK 3 PLANARITY : 0.006 284 +REMARK 3 DIHEDRAL : 11.138 956 +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : NULL +REMARK 3 +REMARK 3 NCS DETAILS +REMARK 3 NUMBER OF NCS GROUPS : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 6CZJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-APR-18. +REMARK 100 THE DEPOSITION ID IS D_1000232434. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 23-JAN-17 +REMARK 200 TEMPERATURE (KELVIN) : 100 +REMARK 200 PH : 7.5 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : ROTATING ANODE +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : RIGAKU MICROMAX-007 HF +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.54 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : RIGAKU SATURN 944+ +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : HKL-2000 +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 11237 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.100 +REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 97.5 +REMARK 200 DATA REDUNDANCY : 7.300 +REMARK 200 R MERGE (I) : 0.02000 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 36.8000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.14 +REMARK 200 COMPLETENESS FOR SHELL (%) : 81.7 +REMARK 200 DATA REDUNDANCY IN SHELL : 6.00 +REMARK 200 R MERGE FOR SHELL (I) : 0.02700 +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: PHASER 2.6.0 +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 41.16 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M HEPES PH 7.5, 2.1 M AMMONIUM +REMARK 280 SULFATE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 18.33900 +REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1, 2 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 350 +REMARK 350 BIOMOLECULE: 2 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 SER A 109 +REMARK 470 +REMARK 470 MISSING ATOM +REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; +REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 470 I=INSERTION CODE): +REMARK 470 M RES CSSEQI ATOMS +REMARK 470 LYS A 32 CE NZ +REMARK 470 LYS A 56 NZ +REMARK 470 LYS A 60 CE NZ +REMARK 470 GLU A 72 CG CD OE1 OE2 +REMARK 470 LYS A 90 CE NZ +REMARK 470 GLN A 106 CD OE1 NE2 +REMARK 470 GLN A 108 CG CD OE1 NE2 +REMARK 470 SER B 1 OG +REMARK 470 GLN B 5 CG CD OE1 NE2 +REMARK 470 GLU B 18 CG CD OE1 OE2 +REMARK 470 LYS B 49 CG CD CE NZ +REMARK 470 LYS B 90 CE NZ +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC +REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 +REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A +REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 +REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE +REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. +REMARK 500 +REMARK 500 DISTANCE CUTOFF: +REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS +REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE +REMARK 500 O HOH A 328 O HOH A 378 2545 2.13 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 LYS A 32 -63.25 -143.21 +REMARK 500 LYS B 32 -71.19 -135.65 +REMARK 500 ASP B 84 -66.12 -133.33 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 201 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 201 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 202 +DBREF 6CZJ A 1 109 PDB 6CZJ 6CZJ 1 109 +DBREF 6CZJ B 1 109 PDB 6CZJ 6CZJ 1 109 +SEQRES 1 A 109 SER ALA LEU ALA GLN GLN LEU PRO GLY THR TRP LYS MET +SEQRES 2 A 109 ASP VAL THR SER GLU ASP GLY VAL ARG THR THR GLY GLN +SEQRES 3 A 109 MET HIS ILE GLN PRO LYS THR PRO THR THR MET ASP VAL +SEQRES 4 A 109 THR LEU THR GLY THR HIS ALA ASP GLY LYS PRO PHE THR +SEQRES 5 A 109 GLY GLN GLY LYS ILE THR VAL LYS THR PRO THR THR VAL +SEQRES 6 A 109 ASP ILE THR VAL THR TYR GLU ASP GLY SER THR ALA THR +SEQRES 7 A 109 GLY GLN LEU THR VAL ASP SER PRO THR GLN PHE LYS PHE +SEQRES 8 A 109 ASP MET THR ALA SER ASP GLY THR ARG PHE THR GLY THR +SEQRES 9 A 109 VAL GLN ARG GLN SER +SEQRES 1 B 109 SER ALA LEU ALA GLN GLN LEU PRO GLY THR TRP LYS MET +SEQRES 2 B 109 ASP VAL THR SER GLU ASP GLY VAL ARG THR THR GLY GLN +SEQRES 3 B 109 MET HIS ILE GLN PRO LYS THR PRO THR THR MET ASP VAL +SEQRES 4 B 109 THR LEU THR GLY THR HIS ALA ASP GLY LYS PRO PHE THR +SEQRES 5 B 109 GLY GLN GLY LYS ILE THR VAL LYS THR PRO THR THR VAL +SEQRES 6 B 109 ASP ILE THR VAL THR TYR GLU ASP GLY SER THR ALA THR +SEQRES 7 B 109 GLY GLN LEU THR VAL ASP SER PRO THR GLN PHE LYS PHE +SEQRES 8 B 109 ASP MET THR ALA SER ASP GLY THR ARG PHE THR GLY THR +SEQRES 9 B 109 VAL GLN ARG GLN SER +HET SO4 A 201 5 +HET SO4 B 201 5 +HET SO4 B 202 5 +HETNAM SO4 SULFATE ION +FORMUL 3 SO4 3(O4 S 2-) +FORMUL 6 HOH *208(H2 O) +HELIX 1 AA1 SER A 1 LEU A 7 1 7 +HELIX 2 AA2 ALA B 2 LEU B 7 1 6 +SHEET 1 AA1 9 GLY A 9 SER A 17 0 +SHEET 2 AA1 9 ARG A 22 PRO A 31 -1 O GLY A 25 N MET A 13 +SHEET 3 AA1 9 THR A 36 THR A 44 -1 O ASP A 38 N GLN A 30 +SHEET 4 AA1 9 PRO A 50 VAL A 59 -1 O GLY A 53 N LEU A 41 +SHEET 5 AA1 9 THR A 64 TYR A 71 -1 O ASP A 66 N THR A 58 +SHEET 6 AA1 9 THR A 76 SER A 85 -1 O ALA A 77 N VAL A 69 +SHEET 7 AA1 9 GLN A 88 ALA A 95 -1 O LYS A 90 N THR A 82 +SHEET 8 AA1 9 ARG A 100 GLN A 108 -1 O PHE A 101 N MET A 93 +SHEET 9 AA1 9 GLY A 9 SER A 17 -1 N LYS A 12 O GLN A 106 +SHEET 1 AA2 9 GLY B 9 SER B 17 0 +SHEET 2 AA2 9 ARG B 22 THR B 33 -1 O ILE B 29 N GLY B 9 +SHEET 3 AA2 9 THR B 36 HIS B 45 -1 O THR B 40 N HIS B 28 +SHEET 4 AA2 9 PRO B 50 VAL B 59 -1 O GLY B 53 N LEU B 41 +SHEET 5 AA2 9 THR B 64 TYR B 71 -1 O ASP B 66 N THR B 58 +SHEET 6 AA2 9 THR B 76 SER B 85 -1 O GLY B 79 N ILE B 67 +SHEET 7 AA2 9 GLN B 88 ALA B 95 -1 O LYS B 90 N THR B 82 +SHEET 8 AA2 9 ARG B 100 ARG B 107 -1 O PHE B 101 N MET B 93 +SHEET 9 AA2 9 GLY B 9 SER B 17 -1 N LYS B 12 O GLN B 106 +SITE 1 AC1 7 PRO A 50 PHE A 51 THR A 52 TYR A 71 +SITE 2 AC1 7 GLU A 72 ASP A 73 HOH A 301 +SITE 1 AC2 5 LYS A 12 GLN B 108 SER B 109 HOH B 302 +SITE 2 AC2 5 HOH B 322 +SITE 1 AC3 5 LYS B 32 THR B 33 THR B 36 LYS B 56 +SITE 2 AC3 5 HOH B 301 +CRYST1 42.915 36.678 61.912 90.00 91.08 90.00 P 1 21 1 4 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.023302 0.000000 0.000437 0.00000 +SCALE2 0.000000 0.027264 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.016155 0.00000 +ATOM 1 N SER A 1 -9.970 15.092 -2.511 1.00 31.47 N +ATOM 2 CA SER A 1 -10.639 14.715 -1.273 1.00 31.93 C +ATOM 3 C SER A 1 -10.091 15.508 -0.095 1.00 28.55 C +ATOM 4 O SER A 1 -9.098 16.226 -0.225 1.00 26.79 O +ATOM 5 CB SER A 1 -10.480 13.219 -1.007 1.00 31.29 C +ATOM 6 OG SER A 1 -9.128 12.900 -0.727 1.00 29.54 O +ATOM 7 N ALA A 2 -10.742 15.366 1.061 1.00 22.32 N +ATOM 8 CA ALA A 2 -10.291 16.080 2.249 1.00 20.10 C +ATOM 9 C ALA A 2 -8.962 15.533 2.754 1.00 19.15 C +ATOM 10 O ALA A 2 -8.089 16.302 3.174 1.00 19.19 O +ATOM 11 CB ALA A 2 -11.357 16.006 3.340 1.00 16.82 C +ATOM 12 N LEU A 3 -8.787 14.208 2.719 1.00 19.60 N +ATOM 13 CA LEU A 3 -7.532 13.614 3.170 1.00 21.40 C +ATOM 14 C LEU A 3 -6.356 14.108 2.337 1.00 17.36 C +ATOM 15 O LEU A 3 -5.276 14.380 2.874 1.00 20.59 O +ATOM 16 CB LEU A 3 -7.619 12.089 3.112 1.00 20.07 C +ATOM 17 CG LEU A 3 -8.510 11.391 4.140 1.00 25.31 C +ATOM 18 CD1 LEU A 3 -8.626 9.911 3.818 1.00 21.84 C +ATOM 19 CD2 LEU A 3 -7.966 11.591 5.543 1.00 18.64 C +ATOM 20 N ALA A 4 -6.550 14.234 1.022 1.00 16.49 N +ATOM 21 CA ALA A 4 -5.470 14.677 0.146 1.00 16.70 C +ATOM 22 C ALA A 4 -5.047 16.109 0.446 1.00 21.03 C +ATOM 23 O ALA A 4 -3.892 16.475 0.199 1.00 15.67 O +ATOM 24 CB ALA A 4 -5.893 14.545 -1.317 1.00 23.77 C +ATOM 25 N GLN A 5 -5.957 16.930 0.968 1.00 18.48 N +ATOM 26 CA GLN A 5 -5.624 18.309 1.304 1.00 21.95 C +ATOM 27 C GLN A 5 -5.039 18.453 2.701 1.00 16.52 C +ATOM 28 O GLN A 5 -4.185 19.319 2.919 1.00 24.18 O +ATOM 29 CB GLN A 5 -6.863 19.200 1.187 1.00 19.24 C +ATOM 30 CG GLN A 5 -7.428 19.310 -0.214 1.00 21.04 C +ATOM 31 CD GLN A 5 -8.419 20.450 -0.344 1.00 25.70 C +ATOM 32 OE1 GLN A 5 -8.360 21.424 0.407 1.00 26.27 O +ATOM 33 NE2 GLN A 5 -9.339 20.332 -1.294 1.00 25.67 N +ATOM 34 N GLN A 6 -5.476 17.625 3.650 1.00 18.69 N +ATOM 35 CA GLN A 6 -5.055 17.764 5.039 1.00 20.09 C +ATOM 36 C GLN A 6 -3.743 17.045 5.332 1.00 15.73 C +ATOM 37 O GLN A 6 -2.898 17.579 6.058 1.00 15.12 O +ATOM 38 CB GLN A 6 -6.152 17.244 5.975 1.00 15.16 C +ATOM 39 CG GLN A 6 -5.849 17.447 7.452 1.00 24.03 C +ATOM 40 CD GLN A 6 -6.765 16.648 8.359 1.00 25.71 C +ATOM 41 OE1 GLN A 6 -7.519 15.791 7.900 1.00 25.93 O +ATOM 42 NE2 GLN A 6 -6.703 16.928 9.657 1.00 22.70 N +ATOM 43 N LEU A 7 -3.552 15.849 4.774 1.00 14.49 N +ATOM 44 CA LEU A 7 -2.384 15.044 5.128 1.00 13.82 C +ATOM 45 C LEU A 7 -1.043 15.690 4.791 1.00 18.08 C +ATOM 46 O LEU A 7 -0.113 15.554 5.608 1.00 16.59 O +ATOM 47 CB LEU A 7 -2.494 13.659 4.476 1.00 14.03 C +ATOM 48 CG LEU A 7 -3.308 12.638 5.274 1.00 14.91 C +ATOM 49 CD1 LEU A 7 -3.433 11.328 4.516 1.00 16.80 C +ATOM 50 CD2 LEU A 7 -2.676 12.409 6.640 1.00 12.50 C +ATOM 51 N PRO A 8 -0.848 16.359 3.649 1.00 16.74 N +ATOM 52 CA PRO A 8 0.450 16.997 3.391 1.00 14.37 C +ATOM 53 C PRO A 8 0.841 17.963 4.501 1.00 17.78 C +ATOM 54 O PRO A 8 0.024 18.742 4.993 1.00 18.78 O +ATOM 55 CB PRO A 8 0.228 17.728 2.064 1.00 16.39 C +ATOM 56 CG PRO A 8 -0.783 16.901 1.370 1.00 16.40 C +ATOM 57 CD PRO A 8 -1.708 16.402 2.451 1.00 17.04 C +ATOM 58 N GLY A 9 2.107 17.893 4.900 1.00 14.69 N +ATOM 59 CA GLY A 9 2.637 18.711 5.965 1.00 17.43 C +ATOM 60 C GLY A 9 3.489 17.892 6.907 1.00 16.05 C +ATOM 61 O GLY A 9 3.850 16.744 6.628 1.00 12.31 O +ATOM 62 N THR A 10 3.810 18.489 8.051 1.00 16.50 N +ATOM 63 CA THR A 10 4.689 17.886 9.041 1.00 15.48 C +ATOM 64 C THR A 10 3.906 17.624 10.321 1.00 15.95 C +ATOM 65 O THR A 10 3.165 18.495 10.790 1.00 13.45 O +ATOM 66 CB THR A 10 5.893 18.789 9.314 1.00 19.68 C +ATOM 67 OG1 THR A 10 6.659 18.931 8.111 1.00 27.72 O +ATOM 68 CG2 THR A 10 6.771 18.195 10.387 1.00 21.07 C +ATOM 69 N TRP A 11 4.073 16.425 10.878 1.00 11.35 N +ATOM 70 CA TRP A 11 3.313 15.972 12.032 1.00 9.47 C +ATOM 71 C TRP A 11 4.256 15.412 13.086 1.00 11.24 C +ATOM 72 O TRP A 11 5.305 14.849 12.764 1.00 11.34 O +ATOM 73 CB TRP A 11 2.291 14.891 11.640 1.00 12.21 C +ATOM 74 CG TRP A 11 1.383 15.281 10.507 1.00 16.13 C +ATOM 75 CD1 TRP A 11 1.706 15.350 9.182 1.00 14.85 C +ATOM 76 CD2 TRP A 11 -0.002 15.637 10.601 1.00 11.26 C +ATOM 77 NE1 TRP A 11 0.611 15.736 8.447 1.00 16.62 N +ATOM 78 CE2 TRP A 11 -0.450 15.917 9.294 1.00 13.21 C +ATOM 79 CE3 TRP A 11 -0.906 15.747 11.662 1.00 12.79 C +ATOM 80 CZ2 TRP A 11 -1.761 16.304 9.021 1.00 15.75 C +ATOM 81 CZ3 TRP A 11 -2.207 16.132 11.390 1.00 13.67 C +ATOM 82 CH2 TRP A 11 -2.622 16.405 10.080 1.00 16.20 C +ATOM 83 N LYS A 12 3.870 15.563 14.351 1.00 11.12 N +ATOM 84 CA LYS A 12 4.596 14.944 15.451 1.00 10.16 C +ATOM 85 C LYS A 12 4.000 13.574 15.747 1.00 14.46 C +ATOM 86 O LYS A 12 2.796 13.456 15.995 1.00 13.57 O +ATOM 87 CB LYS A 12 4.552 15.806 16.712 1.00 12.25 C +ATOM 88 CG LYS A 12 5.265 15.149 17.890 1.00 10.15 C +ATOM 89 CD LYS A 12 4.951 15.816 19.218 1.00 15.30 C +ATOM 90 CE LYS A 12 5.738 15.156 20.346 1.00 18.11 C +ATOM 91 NZ LYS A 12 5.185 15.457 21.696 1.00 18.02 N +ATOM 92 N MET A 13 4.844 12.547 15.717 1.00 10.95 N +ATOM 93 CA MET A 13 4.430 11.212 16.121 1.00 9.37 C +ATOM 94 C MET A 13 4.505 11.070 17.634 1.00 11.85 C +ATOM 95 O MET A 13 5.425 11.584 18.275 1.00 11.99 O +ATOM 96 CB MET A 13 5.315 10.154 15.463 1.00 12.08 C +ATOM 97 CG MET A 13 4.760 9.593 14.173 1.00 21.57 C +ATOM 98 SD MET A 13 5.851 8.360 13.444 1.00 35.53 S +ATOM 99 CE MET A 13 7.103 9.409 12.718 1.00 19.60 C +ATOM 100 N ASP A 14 3.525 10.371 18.204 1.00 9.21 N +ATOM 101 CA ASP A 14 3.528 10.055 19.632 1.00 12.51 C +ATOM 102 C ASP A 14 2.800 8.723 19.774 1.00 11.55 C +ATOM 103 O ASP A 14 1.565 8.687 19.787 1.00 9.55 O +ATOM 104 CB ASP A 14 2.867 11.156 20.451 1.00 12.83 C +ATOM 105 CG ASP A 14 3.066 10.978 21.949 1.00 17.77 C +ATOM 106 OD1 ASP A 14 3.508 9.889 22.377 1.00 15.69 O +ATOM 107 OD2 ASP A 14 2.779 11.932 22.702 1.00 16.09 O +ATOM 108 N VAL A 15 3.568 7.637 19.862 1.00 9.00 N +ATOM 109 CA VAL A 15 3.027 6.288 19.822 1.00 9.78 C +ATOM 110 C VAL A 15 3.602 5.484 20.980 1.00 15.92 C +ATOM 111 O VAL A 15 4.587 5.868 21.612 1.00 14.83 O +ATOM 112 CB VAL A 15 3.315 5.585 18.479 1.00 15.47 C +ATOM 113 CG1 VAL A 15 2.945 6.493 17.327 1.00 15.60 C +ATOM 114 CG2 VAL A 15 4.778 5.176 18.389 1.00 17.21 C +ATOM 115 N THR A 16 2.964 4.346 21.246 1.00 14.13 N +ATOM 116 CA THR A 16 3.346 3.457 22.332 1.00 12.72 C +ATOM 117 C THR A 16 3.135 2.020 21.881 1.00 12.86 C +ATOM 118 O THR A 16 2.079 1.690 21.333 1.00 11.01 O +ATOM 119 CB THR A 16 2.526 3.746 23.598 1.00 12.08 C +ATOM 120 OG1 THR A 16 2.866 5.044 24.104 1.00 19.96 O +ATOM 121 CG2 THR A 16 2.803 2.710 24.669 1.00 16.02 C +ATOM 122 N SER A 17 4.141 1.176 22.099 1.00 13.57 N +ATOM 123 CA SER A 17 4.015 -0.233 21.764 1.00 14.30 C +ATOM 124 C SER A 17 3.067 -0.926 22.740 1.00 13.18 C +ATOM 125 O SER A 17 2.703 -0.388 23.788 1.00 11.63 O +ATOM 126 CB SER A 17 5.379 -0.918 21.787 1.00 14.99 C +ATOM 127 OG SER A 17 5.833 -1.090 23.119 1.00 15.70 O +ATOM 128 N GLU A 18 2.671 -2.151 22.386 1.00 13.86 N +ATOM 129 CA GLU A 18 1.801 -2.919 23.268 1.00 20.01 C +ATOM 130 C GLU A 18 2.483 -3.262 24.586 1.00 17.42 C +ATOM 131 O GLU A 18 1.794 -3.563 25.566 1.00 13.82 O +ATOM 132 CB GLU A 18 1.324 -4.193 22.566 1.00 22.03 C +ATOM 133 CG GLU A 18 0.411 -3.941 21.367 1.00 24.50 C +ATOM 134 CD GLU A 18 -0.938 -3.349 21.756 1.00 38.08 C +ATOM 135 OE1 GLU A 18 -1.359 -3.517 22.921 1.00 40.85 O +ATOM 136 OE2 GLU A 18 -1.579 -2.711 20.892 1.00 36.27 O +ATOM 137 N ASP A 19 3.813 -3.209 24.637 1.00 14.21 N +ATOM 138 CA ASP A 19 4.557 -3.419 25.869 1.00 16.45 C +ATOM 139 C ASP A 19 4.855 -2.119 26.607 1.00 17.89 C +ATOM 140 O ASP A 19 5.608 -2.136 27.587 1.00 13.78 O +ATOM 141 CB ASP A 19 5.858 -4.170 25.576 1.00 18.96 C +ATOM 142 CG ASP A 19 5.620 -5.631 25.255 1.00 24.08 C +ATOM 143 OD1 ASP A 19 4.757 -6.246 25.915 1.00 19.46 O +ATOM 144 OD2 ASP A 19 6.288 -6.163 24.343 1.00 27.31 O +ATOM 145 N GLY A 20 4.287 -1.002 26.159 1.00 13.60 N +ATOM 146 CA GLY A 20 4.399 0.257 26.863 1.00 13.09 C +ATOM 147 C GLY A 20 5.579 1.127 26.491 1.00 17.10 C +ATOM 148 O GLY A 20 5.863 2.090 27.212 1.00 17.02 O +ATOM 149 N VAL A 21 6.272 0.831 25.394 1.00 14.02 N +ATOM 150 CA VAL A 21 7.434 1.617 24.987 1.00 13.66 C +ATOM 151 C VAL A 21 6.945 2.817 24.181 1.00 13.40 C +ATOM 152 O VAL A 21 6.382 2.660 23.095 1.00 9.87 O +ATOM 153 CB VAL A 21 8.430 0.777 24.181 1.00 11.96 C +ATOM 154 CG1 VAL A 21 9.554 1.654 23.663 1.00 11.25 C +ATOM 155 CG2 VAL A 21 8.987 -0.356 25.035 1.00 13.22 C +ATOM 156 N ARG A 22 7.165 4.020 24.708 1.00 14.55 N +ATOM 157 CA ARG A 22 6.738 5.247 24.049 1.00 14.60 C +ATOM 158 C ARG A 22 7.862 5.797 23.181 1.00 19.19 C +ATOM 159 O ARG A 22 9.006 5.913 23.633 1.00 14.06 O +ATOM 160 CB ARG A 22 6.310 6.298 25.075 1.00 16.78 C +ATOM 161 CG ARG A 22 5.955 7.647 24.457 1.00 16.28 C +ATOM 162 CD ARG A 22 5.521 8.656 25.510 1.00 25.51 C +ATOM 163 NE ARG A 22 5.083 9.917 24.913 1.00 26.41 N +ATOM 164 CZ ARG A 22 5.862 10.983 24.757 1.00 21.32 C +ATOM 165 NH1 ARG A 22 7.126 10.949 25.157 1.00 23.93 N +ATOM 166 NH2 ARG A 22 5.376 12.086 24.203 1.00 16.08 N +ATOM 167 N THR A 23 7.532 6.131 21.934 1.00 15.31 N +ATOM 168 CA THR A 23 8.474 6.754 21.016 1.00 13.34 C +ATOM 169 C THR A 23 7.776 7.878 20.268 1.00 15.66 C +ATOM 170 O THR A 23 6.592 7.772 19.931 1.00 10.16 O +ATOM 171 CB THR A 23 9.050 5.750 20.006 1.00 19.66 C +ATOM 172 OG1 THR A 23 7.981 5.076 19.331 1.00 20.41 O +ATOM 173 CG2 THR A 23 9.940 4.729 20.703 1.00 22.85 C +ATOM 174 N THR A 24 8.513 8.951 20.015 1.00 12.86 N +ATOM 175 CA THR A 24 8.029 10.086 19.247 1.00 9.86 C +ATOM 176 C THR A 24 8.841 10.209 17.963 1.00 9.49 C +ATOM 177 O THR A 24 9.805 9.473 17.733 1.00 12.99 O +ATOM 178 CB THR A 24 8.107 11.381 20.062 1.00 11.00 C +ATOM 179 OG1 THR A 24 9.475 11.670 20.374 1.00 13.64 O +ATOM 180 CG2 THR A 24 7.313 11.250 21.353 1.00 11.38 C +ATOM 181 N GLY A 25 8.444 11.158 17.126 1.00 8.78 N +ATOM 182 CA GLY A 25 9.141 11.384 15.879 1.00 10.63 C +ATOM 183 C GLY A 25 8.411 12.413 15.041 1.00 9.55 C +ATOM 184 O GLY A 25 7.437 13.027 15.483 1.00 8.06 O +ATOM 185 N GLN A 26 8.911 12.592 13.822 1.00 8.88 N +ATOM 186 CA GLN A 26 8.306 13.487 12.847 1.00 9.89 C +ATOM 187 C GLN A 26 7.834 12.679 11.649 1.00 10.50 C +ATOM 188 O GLN A 26 8.582 11.849 11.121 1.00 11.56 O +ATOM 189 CB GLN A 26 9.285 14.572 12.386 1.00 11.52 C +ATOM 190 CG GLN A 26 8.736 15.407 11.233 1.00 14.08 C +ATOM 191 CD GLN A 26 9.743 16.382 10.652 1.00 16.01 C +ATOM 192 OE1 GLN A 26 9.912 17.492 11.157 1.00 15.34 O +ATOM 193 NE2 GLN A 26 10.405 15.978 9.573 1.00 12.23 N +ATOM 194 N MET A 27 6.600 12.926 11.224 1.00 12.06 N +ATOM 195 CA MET A 27 6.052 12.345 10.008 1.00 9.45 C +ATOM 196 C MET A 27 5.874 13.452 8.977 1.00 12.12 C +ATOM 197 O MET A 27 5.089 14.382 9.190 1.00 12.24 O +ATOM 198 CB MET A 27 4.723 11.644 10.282 1.00 6.66 C +ATOM 199 CG MET A 27 4.033 11.163 9.022 1.00 9.69 C +ATOM 200 SD MET A 27 2.503 10.275 9.348 1.00 10.51 S +ATOM 201 CE MET A 27 3.118 8.868 10.269 1.00 11.51 C +ATOM 202 N HIS A 28 6.603 13.350 7.866 1.00 10.15 N +ATOM 203 CA HIS A 28 6.555 14.331 6.785 1.00 14.92 C +ATOM 204 C HIS A 28 5.860 13.686 5.592 1.00 14.16 C +ATOM 205 O HIS A 28 6.380 12.731 5.006 1.00 14.71 O +ATOM 206 CB HIS A 28 7.962 14.805 6.421 1.00 11.91 C +ATOM 207 CG HIS A 28 7.988 15.968 5.478 1.00 15.73 C +ATOM 208 ND1 HIS A 28 9.148 16.643 5.166 1.00 14.25 N +ATOM 209 CD2 HIS A 28 6.999 16.578 4.783 1.00 18.31 C +ATOM 210 CE1 HIS A 28 8.873 17.618 4.317 1.00 15.42 C +ATOM 211 NE2 HIS A 28 7.576 17.599 4.068 1.00 18.91 N +ATOM 212 N ILE A 29 4.690 14.210 5.232 1.00 10.52 N +ATOM 213 CA ILE A 29 3.859 13.654 4.167 1.00 11.72 C +ATOM 214 C ILE A 29 3.912 14.600 2.976 1.00 15.32 C +ATOM 215 O ILE A 29 3.580 15.786 3.099 1.00 12.80 O +ATOM 216 CB ILE A 29 2.412 13.437 4.634 1.00 12.74 C +ATOM 217 CG1 ILE A 29 2.374 12.490 5.836 1.00 10.36 C +ATOM 218 CG2 ILE A 29 1.562 12.891 3.496 1.00 10.94 C +ATOM 219 CD1 ILE A 29 1.012 12.393 6.493 1.00 7.46 C +ATOM 220 N GLN A 30 4.326 14.074 1.819 1.00 13.76 N +ATOM 221 CA GLN A 30 4.435 14.856 0.600 1.00 18.84 C +ATOM 222 C GLN A 30 3.433 14.367 -0.440 1.00 15.61 C +ATOM 223 O GLN A 30 3.242 13.155 -0.593 1.00 13.48 O +ATOM 224 CB GLN A 30 5.849 14.772 0.010 1.00 21.48 C +ATOM 225 CG GLN A 30 6.968 14.977 1.021 1.00 23.62 C +ATOM 226 CD GLN A 30 7.750 13.702 1.287 1.00 23.63 C +ATOM 227 OE1 GLN A 30 8.477 13.214 0.421 1.00 25.71 O +ATOM 228 NE2 GLN A 30 7.603 13.155 2.489 1.00 18.14 N +ATOM 229 N PRO A 31 2.780 15.277 -1.160 1.00 16.74 N +ATOM 230 CA PRO A 31 1.853 14.853 -2.215 1.00 17.82 C +ATOM 231 C PRO A 31 2.578 14.105 -3.325 1.00 15.84 C +ATOM 232 O PRO A 31 3.770 14.305 -3.565 1.00 16.51 O +ATOM 233 CB PRO A 31 1.266 16.175 -2.727 1.00 13.88 C +ATOM 234 CG PRO A 31 1.500 17.156 -1.623 1.00 16.83 C +ATOM 235 CD PRO A 31 2.784 16.738 -0.976 1.00 16.16 C +ATOM 236 N LYS A 32 1.838 13.226 -4.000 1.00 20.31 N +ATOM 237 CA LYS A 32 2.362 12.511 -5.158 1.00 22.33 C +ATOM 238 C LYS A 32 1.270 12.340 -6.208 1.00 23.88 C +ATOM 239 O LYS A 32 1.380 12.865 -7.320 1.00 27.06 O +ATOM 240 CB LYS A 32 2.935 11.152 -4.745 1.00 24.49 C +ATOM 241 CG LYS A 32 4.040 10.639 -5.661 1.00 21.63 C +ATOM 242 CD LYS A 32 4.401 9.195 -5.344 1.00 22.59 C +ATOM 243 N THR A 33 0.218 11.611 -5.865 1.00 21.80 N +ATOM 244 CA THR A 33 -0.949 11.420 -6.708 1.00 17.56 C +ATOM 245 C THR A 33 -2.188 11.804 -5.913 1.00 19.17 C +ATOM 246 O THR A 33 -2.123 11.949 -4.689 1.00 19.35 O +ATOM 247 CB THR A 33 -1.061 9.965 -7.192 1.00 24.82 C +ATOM 248 OG1 THR A 33 -1.507 9.133 -6.115 1.00 25.90 O +ATOM 249 CG2 THR A 33 0.283 9.462 -7.705 1.00 18.61 C +ATOM 250 N PRO A 34 -3.330 11.998 -6.582 1.00 17.80 N +ATOM 251 CA PRO A 34 -4.556 12.345 -5.841 1.00 19.86 C +ATOM 252 C PRO A 34 -4.938 11.345 -4.762 1.00 23.42 C +ATOM 253 O PRO A 34 -5.681 11.710 -3.841 1.00 21.11 O +ATOM 254 CB PRO A 34 -5.621 12.409 -6.943 1.00 20.40 C +ATOM 255 CG PRO A 34 -4.863 12.801 -8.157 1.00 18.63 C +ATOM 256 CD PRO A 34 -3.511 12.151 -8.037 1.00 20.33 C +ATOM 257 N THR A 35 -4.459 10.103 -4.837 1.00 20.56 N +ATOM 258 CA THR A 35 -4.800 9.091 -3.850 1.00 25.96 C +ATOM 259 C THR A 35 -3.600 8.497 -3.125 1.00 22.11 C +ATOM 260 O THR A 35 -3.799 7.760 -2.152 1.00 24.31 O +ATOM 261 CB THR A 35 -5.595 7.950 -4.502 1.00 26.13 C +ATOM 262 OG1 THR A 35 -4.952 7.550 -5.720 1.00 24.81 O +ATOM 263 CG2 THR A 35 -7.022 8.393 -4.798 1.00 27.70 C +ATOM 264 N THR A 36 -2.374 8.783 -3.559 1.00 21.00 N +ATOM 265 CA THR A 36 -1.183 8.278 -2.891 1.00 21.46 C +ATOM 266 C THR A 36 -0.256 9.432 -2.539 1.00 18.07 C +ATOM 267 O THR A 36 -0.226 10.459 -3.221 1.00 18.28 O +ATOM 268 CB THR A 36 -0.424 7.259 -3.751 1.00 23.08 C +ATOM 269 OG1 THR A 36 0.137 7.920 -4.890 1.00 24.95 O +ATOM 270 CG2 THR A 36 -1.355 6.151 -4.216 1.00 20.31 C +ATOM 271 N MET A 37 0.507 9.248 -1.464 1.00 15.66 N +ATOM 272 CA MET A 37 1.422 10.266 -0.974 1.00 17.00 C +ATOM 273 C MET A 37 2.706 9.612 -0.487 1.00 15.22 C +ATOM 274 O MET A 37 2.703 8.471 -0.017 1.00 10.27 O +ATOM 275 CB MET A 37 0.800 11.084 0.167 1.00 13.44 C +ATOM 276 CG MET A 37 -0.258 12.077 -0.275 1.00 23.32 C +ATOM 277 SD MET A 37 -1.425 12.449 1.045 1.00 27.18 S +ATOM 278 CE MET A 37 -2.411 10.954 1.040 1.00 21.09 C +ATOM 279 N ASP A 38 3.807 10.347 -0.612 1.00 14.83 N +ATOM 280 CA ASP A 38 5.065 9.935 -0.012 1.00 13.45 C +ATOM 281 C ASP A 38 5.098 10.344 1.454 1.00 14.62 C +ATOM 282 O ASP A 38 4.489 11.339 1.856 1.00 11.87 O +ATOM 283 CB ASP A 38 6.248 10.557 -0.754 1.00 14.36 C +ATOM 284 CG ASP A 38 6.398 10.023 -2.164 1.00 18.75 C +ATOM 285 OD1 ASP A 38 6.291 8.793 -2.349 1.00 17.30 O +ATOM 286 OD2 ASP A 38 6.620 10.833 -3.087 1.00 19.36 O +ATOM 287 N VAL A 39 5.816 9.564 2.257 1.00 12.17 N +ATOM 288 CA VAL A 39 5.924 9.821 3.688 1.00 12.51 C +ATOM 289 C VAL A 39 7.339 9.495 4.147 1.00 10.95 C +ATOM 290 O VAL A 39 7.963 8.546 3.660 1.00 8.81 O +ATOM 291 CB VAL A 39 4.873 9.019 4.489 1.00 13.35 C +ATOM 292 CG1 VAL A 39 5.100 7.518 4.346 1.00 11.36 C +ATOM 293 CG2 VAL A 39 4.879 9.435 5.952 1.00 14.50 C +ATOM 294 N THR A 40 7.850 10.299 5.078 1.00 11.71 N +ATOM 295 CA THR A 40 9.157 10.086 5.685 1.00 14.53 C +ATOM 296 C THR A 40 9.010 10.166 7.197 1.00 11.68 C +ATOM 297 O THR A 40 8.430 11.126 7.713 1.00 9.40 O +ATOM 298 CB THR A 40 10.179 11.122 5.199 1.00 15.29 C +ATOM 299 OG1 THR A 40 10.257 11.087 3.769 1.00 10.19 O +ATOM 300 CG2 THR A 40 11.556 10.832 5.788 1.00 8.10 C +ATOM 301 N LEU A 41 9.526 9.159 7.899 1.00 8.94 N +ATOM 302 CA LEU A 41 9.493 9.105 9.356 1.00 7.97 C +ATOM 303 C LEU A 41 10.909 9.242 9.898 1.00 9.93 C +ATOM 304 O LEU A 41 11.801 8.480 9.512 1.00 10.26 O +ATOM 305 CB LEU A 41 8.874 7.796 9.853 1.00 11.15 C +ATOM 306 CG LEU A 41 7.544 7.348 9.243 1.00 16.68 C +ATOM 307 CD1 LEU A 41 6.960 6.181 10.027 1.00 13.65 C +ATOM 308 CD2 LEU A 41 6.567 8.503 9.188 1.00 17.34 C +ATOM 309 N THR A 42 11.110 10.205 10.792 1.00 7.60 N +ATOM 310 CA THR A 42 12.404 10.437 11.415 1.00 11.02 C +ATOM 311 C THR A 42 12.222 10.584 12.919 1.00 8.56 C +ATOM 312 O THR A 42 11.148 10.950 13.402 1.00 8.08 O +ATOM 313 CB THR A 42 13.093 11.688 10.852 1.00 8.46 C +ATOM 314 OG1 THR A 42 12.256 12.831 11.066 1.00 7.50 O +ATOM 315 CG2 THR A 42 13.364 11.532 9.360 1.00 9.08 C +ATOM 316 N GLY A 43 13.285 10.297 13.652 1.00 9.64 N +ATOM 317 CA GLY A 43 13.269 10.405 15.095 1.00 10.49 C +ATOM 318 C GLY A 43 14.288 9.464 15.703 1.00 12.65 C +ATOM 319 O GLY A 43 15.181 8.976 15.020 1.00 11.12 O +ATOM 320 N THR A 44 14.134 9.222 17.004 1.00 9.25 N +ATOM 321 CA THR A 44 14.990 8.297 17.735 1.00 10.87 C +ATOM 322 C THR A 44 14.132 7.288 18.482 1.00 11.44 C +ATOM 323 O THR A 44 13.058 7.627 18.988 1.00 13.39 O +ATOM 324 CB THR A 44 15.904 9.026 18.732 1.00 11.12 C +ATOM 325 OG1 THR A 44 15.108 9.792 19.646 1.00 15.12 O +ATOM 326 CG2 THR A 44 16.867 9.946 18.004 1.00 9.98 C +ATOM 327 N HIS A 45 14.613 6.049 18.550 1.00 9.22 N +ATOM 328 CA HIS A 45 13.927 5.009 19.300 1.00 15.19 C +ATOM 329 C HIS A 45 14.069 5.263 20.802 1.00 16.50 C +ATOM 330 O HIS A 45 14.688 6.236 21.247 1.00 11.80 O +ATOM 331 CB HIS A 45 14.477 3.632 18.928 1.00 19.88 C +ATOM 332 CG HIS A 45 14.104 3.179 17.552 1.00 18.36 C +ATOM 333 ND1 HIS A 45 12.805 2.901 17.185 1.00 27.66 N +ATOM 334 CD2 HIS A 45 14.862 2.952 16.453 1.00 18.73 C +ATOM 335 CE1 HIS A 45 12.778 2.524 15.919 1.00 21.51 C +ATOM 336 NE2 HIS A 45 14.013 2.546 15.452 1.00 18.08 N +ATOM 337 N ALA A 46 13.488 4.361 21.598 1.00 15.07 N +ATOM 338 CA ALA A 46 13.566 4.496 23.048 1.00 13.57 C +ATOM 339 C ALA A 46 14.993 4.372 23.564 1.00 11.61 C +ATOM 340 O ALA A 46 15.290 4.874 24.654 1.00 17.38 O +ATOM 341 CB ALA A 46 12.673 3.455 23.723 1.00 10.72 C +ATOM 342 N ASP A 47 15.880 3.719 22.813 1.00 16.92 N +ATOM 343 CA ASP A 47 17.284 3.620 23.191 1.00 14.30 C +ATOM 344 C ASP A 47 18.100 4.834 22.763 1.00 15.62 C +ATOM 345 O ASP A 47 19.326 4.825 22.922 1.00 15.27 O +ATOM 346 CB ASP A 47 17.904 2.343 22.609 1.00 18.73 C +ATOM 347 CG ASP A 47 17.704 2.219 21.107 1.00 17.84 C +ATOM 348 OD1 ASP A 47 17.340 3.221 20.454 1.00 20.05 O +ATOM 349 OD2 ASP A 47 17.922 1.111 20.574 1.00 23.07 O +ATOM 350 N GLY A 48 17.455 5.867 22.224 1.00 15.74 N +ATOM 351 CA GLY A 48 18.142 7.073 21.811 1.00 13.18 C +ATOM 352 C GLY A 48 18.784 7.018 20.443 1.00 16.20 C +ATOM 353 O GLY A 48 19.361 8.024 20.010 1.00 16.86 O +ATOM 354 N LYS A 49 18.704 5.869 19.737 1.00 12.16 N +ATOM 355 CA LYS A 49 19.352 5.794 18.435 1.00 16.92 C +ATOM 356 C LYS A 49 18.393 6.243 17.335 1.00 16.05 C +ATOM 357 O LYS A 49 17.200 5.927 17.383 1.00 10.81 O +ATOM 358 CB LYS A 49 19.835 4.375 18.152 1.00 18.00 C +ATOM 359 CG LYS A 49 20.955 3.921 19.078 1.00 27.81 C +ATOM 360 CD LYS A 49 21.444 2.527 18.731 1.00 31.13 C +ATOM 361 CE LYS A 49 22.468 2.041 19.744 1.00 24.89 C +ATOM 362 NZ LYS A 49 21.856 1.850 21.086 1.00 36.56 N +ATOM 363 N PRO A 50 18.896 6.975 16.346 1.00 14.36 N +ATOM 364 CA PRO A 50 18.011 7.550 15.329 1.00 14.93 C +ATOM 365 C PRO A 50 17.437 6.487 14.407 1.00 13.99 C +ATOM 366 O PRO A 50 18.003 5.409 14.217 1.00 13.36 O +ATOM 367 CB PRO A 50 18.931 8.505 14.563 1.00 12.12 C +ATOM 368 CG PRO A 50 20.293 7.915 14.733 1.00 17.18 C +ATOM 369 CD PRO A 50 20.310 7.317 16.111 1.00 15.55 C +ATOM 370 N PHE A 51 16.280 6.810 13.832 1.00 14.12 N +ATOM 371 CA PHE A 51 15.672 5.983 12.803 1.00 11.80 C +ATOM 372 C PHE A 51 15.236 6.862 11.640 1.00 12.34 C +ATOM 373 O PHE A 51 14.954 8.051 11.810 1.00 10.24 O +ATOM 374 CB PHE A 51 14.478 5.163 13.340 1.00 11.34 C +ATOM 375 CG PHE A 51 13.303 5.995 13.787 1.00 15.04 C +ATOM 376 CD1 PHE A 51 12.348 6.423 12.875 1.00 11.57 C +ATOM 377 CD2 PHE A 51 13.133 6.316 15.124 1.00 13.12 C +ATOM 378 CE1 PHE A 51 11.265 7.178 13.284 1.00 10.00 C +ATOM 379 CE2 PHE A 51 12.047 7.067 15.538 1.00 11.25 C +ATOM 380 CZ PHE A 51 11.114 7.499 14.615 1.00 8.12 C +ATOM 381 N THR A 52 15.196 6.261 10.453 1.00 8.06 N +ATOM 382 CA THR A 52 14.758 6.941 9.241 1.00 11.93 C +ATOM 383 C THR A 52 13.951 5.961 8.408 1.00 11.81 C +ATOM 384 O THR A 52 14.436 4.871 8.088 1.00 14.55 O +ATOM 385 CB THR A 52 15.945 7.471 8.431 1.00 15.03 C +ATOM 386 OG1 THR A 52 16.577 8.541 9.144 1.00 20.08 O +ATOM 387 CG2 THR A 52 15.477 7.975 7.081 1.00 15.93 C +ATOM 388 N GLY A 53 12.730 6.343 8.059 1.00 9.97 N +ATOM 389 CA GLY A 53 11.874 5.502 7.251 1.00 9.39 C +ATOM 390 C GLY A 53 11.176 6.304 6.172 1.00 12.83 C +ATOM 391 O GLY A 53 10.837 7.471 6.357 1.00 9.73 O +ATOM 392 N GLN A 54 10.975 5.653 5.031 1.00 11.86 N +ATOM 393 CA GLN A 54 10.288 6.242 3.891 1.00 14.74 C +ATOM 394 C GLN A 54 9.293 5.231 3.344 1.00 15.32 C +ATOM 395 O GLN A 54 9.557 4.025 3.350 1.00 13.69 O +ATOM 396 CB GLN A 54 11.277 6.665 2.791 1.00 13.42 C +ATOM 397 CG GLN A 54 12.290 7.719 3.233 1.00 21.02 C +ATOM 398 CD GLN A 54 13.303 8.058 2.151 1.00 27.09 C +ATOM 399 OE1 GLN A 54 14.313 7.373 1.992 1.00 28.44 O +ATOM 400 NE2 GLN A 54 13.037 9.125 1.406 1.00 28.25 N +ATOM 401 N GLY A 55 8.152 5.721 2.884 1.00 12.86 N +ATOM 402 CA GLY A 55 7.137 4.830 2.371 1.00 13.65 C +ATOM 403 C GLY A 55 6.050 5.563 1.620 1.00 15.32 C +ATOM 404 O GLY A 55 6.245 6.681 1.141 1.00 10.72 O +ATOM 405 N LYS A 56 4.892 4.910 1.532 1.00 12.42 N +ATOM 406 CA LYS A 56 3.762 5.395 0.754 1.00 15.83 C +ATOM 407 C LYS A 56 2.502 5.399 1.606 1.00 15.68 C +ATOM 408 O LYS A 56 2.274 4.482 2.402 1.00 13.97 O +ATOM 409 CB LYS A 56 3.532 4.526 -0.491 1.00 13.64 C +ATOM 410 CG LYS A 56 4.686 4.514 -1.481 1.00 26.28 C +ATOM 411 CD LYS A 56 4.697 5.779 -2.322 1.00 22.96 C +ATOM 412 CE LYS A 56 5.849 5.774 -3.314 1.00 28.07 C +ATOM 413 N ILE A 57 1.681 6.431 1.424 1.00 13.72 N +ATOM 414 CA ILE A 57 0.363 6.531 2.041 1.00 10.92 C +ATOM 415 C ILE A 57 -0.679 6.406 0.938 1.00 16.93 C +ATOM 416 O ILE A 57 -0.622 7.137 -0.057 1.00 15.51 O +ATOM 417 CB ILE A 57 0.202 7.857 2.808 1.00 16.10 C +ATOM 418 CG1 ILE A 57 1.091 7.869 4.055 1.00 17.22 C +ATOM 419 CG2 ILE A 57 -1.258 8.103 3.161 1.00 16.69 C +ATOM 420 CD1 ILE A 57 0.918 9.101 4.918 1.00 14.11 C +ATOM 421 N THR A 58 -1.622 5.478 1.103 1.00 16.07 N +ATOM 422 CA THR A 58 -2.660 5.231 0.110 1.00 14.25 C +ATOM 423 C THR A 58 -4.027 5.354 0.768 1.00 16.26 C +ATOM 424 O THR A 58 -4.258 4.781 1.839 1.00 13.86 O +ATOM 425 CB THR A 58 -2.503 3.846 -0.523 1.00 17.64 C +ATOM 426 OG1 THR A 58 -1.181 3.703 -1.039 1.00 16.08 O +ATOM 427 CG2 THR A 58 -3.482 3.662 -1.666 1.00 24.46 C +ATOM 428 N VAL A 59 -4.932 6.092 0.121 1.00 19.28 N +ATOM 429 CA VAL A 59 -6.267 6.292 0.672 1.00 15.36 C +ATOM 430 C VAL A 59 -7.038 4.980 0.635 1.00 17.72 C +ATOM 431 O VAL A 59 -7.010 4.244 -0.362 1.00 21.96 O +ATOM 432 CB VAL A 59 -7.004 7.401 -0.100 1.00 26.62 C +ATOM 433 CG1 VAL A 59 -8.476 7.450 0.302 1.00 21.27 C +ATOM 434 CG2 VAL A 59 -6.341 8.749 0.143 1.00 25.39 C +ATOM 435 N LYS A 60 -7.719 4.673 1.738 1.00 16.41 N +ATOM 436 CA LYS A 60 -8.561 3.489 1.855 1.00 18.60 C +ATOM 437 C LYS A 60 -10.041 3.834 1.935 1.00 20.42 C +ATOM 438 O LYS A 60 -10.861 3.206 1.258 1.00 18.98 O +ATOM 439 CB LYS A 60 -8.145 2.668 3.086 1.00 14.11 C +ATOM 440 CG LYS A 60 -8.780 1.287 3.162 1.00 20.56 C +ATOM 441 CD LYS A 60 -8.287 0.515 4.379 1.00 21.81 C +ATOM 442 N THR A 61 -10.407 4.814 2.765 1.00 19.15 N +ATOM 443 CA THR A 61 -11.762 5.349 2.862 1.00 15.00 C +ATOM 444 C THR A 61 -11.654 6.870 2.914 1.00 18.96 C +ATOM 445 O THR A 61 -10.536 7.395 3.000 1.00 15.19 O +ATOM 446 CB THR A 61 -12.492 4.811 4.100 1.00 17.00 C +ATOM 447 OG1 THR A 61 -11.900 5.356 5.285 1.00 15.80 O +ATOM 448 CG2 THR A 61 -12.447 3.288 4.157 1.00 15.53 C +ATOM 449 N PRO A 62 -12.761 7.621 2.855 1.00 17.71 N +ATOM 450 CA PRO A 62 -12.656 9.082 3.011 1.00 16.10 C +ATOM 451 C PRO A 62 -12.082 9.526 4.351 1.00 13.50 C +ATOM 452 O PRO A 62 -11.702 10.696 4.476 1.00 15.89 O +ATOM 453 CB PRO A 62 -14.103 9.561 2.842 1.00 18.95 C +ATOM 454 CG PRO A 62 -14.734 8.525 1.988 1.00 23.78 C +ATOM 455 CD PRO A 62 -14.112 7.223 2.411 1.00 17.60 C +ATOM 456 N THR A 63 -12.002 8.643 5.348 1.00 14.31 N +ATOM 457 CA THR A 63 -11.462 8.999 6.654 1.00 13.46 C +ATOM 458 C THR A 63 -10.227 8.198 7.047 1.00 17.08 C +ATOM 459 O THR A 63 -9.636 8.483 8.097 1.00 12.97 O +ATOM 460 CB THR A 63 -12.529 8.825 7.744 1.00 13.72 C +ATOM 461 OG1 THR A 63 -13.018 7.478 7.728 1.00 18.77 O +ATOM 462 CG2 THR A 63 -13.686 9.789 7.524 1.00 15.17 C +ATOM 463 N THR A 64 -9.822 7.207 6.252 1.00 15.46 N +ATOM 464 CA THR A 64 -8.699 6.346 6.591 1.00 14.37 C +ATOM 465 C THR A 64 -7.747 6.236 5.410 1.00 13.21 C +ATOM 466 O THR A 64 -8.160 6.298 4.249 1.00 14.90 O +ATOM 467 CB THR A 64 -9.157 4.934 6.991 1.00 15.37 C +ATOM 468 OG1 THR A 64 -9.747 4.286 5.857 1.00 23.56 O +ATOM 469 CG2 THR A 64 -10.174 4.993 8.120 1.00 15.17 C +ATOM 470 N VAL A 65 -6.464 6.064 5.722 1.00 11.05 N +ATOM 471 CA VAL A 65 -5.437 5.818 4.719 1.00 13.82 C +ATOM 472 C VAL A 65 -4.544 4.686 5.204 1.00 13.51 C +ATOM 473 O VAL A 65 -4.310 4.523 6.406 1.00 11.04 O +ATOM 474 CB VAL A 65 -4.587 7.076 4.414 1.00 13.11 C +ATOM 475 CG1 VAL A 65 -5.443 8.182 3.821 1.00 12.09 C +ATOM 476 CG2 VAL A 65 -3.876 7.561 5.666 1.00 13.57 C +ATOM 477 N ASP A 66 -4.059 3.889 4.258 1.00 14.21 N +ATOM 478 CA ASP A 66 -3.018 2.917 4.550 1.00 14.18 C +ATOM 479 C ASP A 66 -1.657 3.598 4.543 1.00 14.87 C +ATOM 480 O ASP A 66 -1.431 4.572 3.821 1.00 13.88 O +ATOM 481 CB ASP A 66 -3.030 1.781 3.526 1.00 14.82 C +ATOM 482 CG ASP A 66 -4.134 0.782 3.777 1.00 18.36 C +ATOM 483 OD1 ASP A 66 -4.266 0.319 4.930 1.00 20.46 O +ATOM 484 OD2 ASP A 66 -4.875 0.465 2.825 1.00 26.53 O +ATOM 485 N ILE A 67 -0.747 3.079 5.361 1.00 14.00 N +ATOM 486 CA ILE A 67 0.618 3.588 5.410 1.00 11.69 C +ATOM 487 C ILE A 67 1.573 2.408 5.524 1.00 10.76 C +ATOM 488 O ILE A 67 1.376 1.516 6.356 1.00 13.33 O +ATOM 489 CB ILE A 67 0.818 4.590 6.567 1.00 11.09 C +ATOM 490 CG1 ILE A 67 2.294 4.965 6.710 1.00 11.99 C +ATOM 491 CG2 ILE A 67 0.254 4.045 7.872 1.00 14.92 C +ATOM 492 CD1 ILE A 67 2.529 6.143 7.621 1.00 12.50 C +ATOM 493 N THR A 68 2.589 2.392 4.664 1.00 12.46 N +ATOM 494 CA THR A 68 3.620 1.363 4.648 1.00 11.98 C +ATOM 495 C THR A 68 4.972 2.055 4.634 1.00 13.62 C +ATOM 496 O THR A 68 5.203 2.946 3.813 1.00 13.26 O +ATOM 497 CB THR A 68 3.482 0.449 3.425 1.00 13.89 C +ATOM 498 OG1 THR A 68 2.360 -0.425 3.600 1.00 21.86 O +ATOM 499 CG2 THR A 68 4.742 -0.381 3.226 1.00 22.53 C +ATOM 500 N VAL A 69 5.860 1.653 5.541 1.00 12.50 N +ATOM 501 CA VAL A 69 7.144 2.315 5.730 1.00 15.13 C +ATOM 502 C VAL A 69 8.247 1.267 5.731 1.00 17.16 C +ATOM 503 O VAL A 69 8.125 0.230 6.391 1.00 12.38 O +ATOM 504 CB VAL A 69 7.177 3.131 7.038 1.00 15.94 C +ATOM 505 CG1 VAL A 69 8.568 3.695 7.285 1.00 14.57 C +ATOM 506 CG2 VAL A 69 6.145 4.249 6.997 1.00 19.36 C +ATOM 507 N THR A 70 9.319 1.539 4.990 1.00 14.06 N +ATOM 508 CA THR A 70 10.545 0.755 5.043 1.00 15.35 C +ATOM 509 C THR A 70 11.625 1.610 5.692 1.00 11.97 C +ATOM 510 O THR A 70 11.936 2.700 5.200 1.00 12.61 O +ATOM 511 CB THR A 70 10.981 0.304 3.648 1.00 18.68 C +ATOM 512 OG1 THR A 70 9.966 -0.526 3.070 1.00 17.25 O +ATOM 513 CG2 THR A 70 12.286 -0.476 3.724 1.00 16.10 C +ATOM 514 N TYR A 71 12.184 1.126 6.793 1.00 11.83 N +ATOM 515 CA TYR A 71 13.215 1.866 7.502 1.00 14.27 C +ATOM 516 C TYR A 71 14.591 1.581 6.902 1.00 16.55 C +ATOM 517 O TYR A 71 14.753 0.733 6.022 1.00 16.06 O +ATOM 518 CB TYR A 71 13.177 1.531 8.993 1.00 17.21 C +ATOM 519 CG TYR A 71 11.906 2.005 9.664 1.00 17.06 C +ATOM 520 CD1 TYR A 71 10.816 1.157 9.806 1.00 16.22 C +ATOM 521 CD2 TYR A 71 11.790 3.307 10.133 1.00 14.64 C +ATOM 522 CE1 TYR A 71 9.648 1.589 10.409 1.00 18.89 C +ATOM 523 CE2 TYR A 71 10.626 3.749 10.737 1.00 11.39 C +ATOM 524 CZ TYR A 71 9.559 2.885 10.872 1.00 17.82 C +ATOM 525 OH TYR A 71 8.397 3.316 11.471 1.00 15.75 O +ATOM 526 N GLU A 72 15.593 2.316 7.393 1.00 19.82 N +ATOM 527 CA GLU A 72 16.925 2.251 6.799 1.00 20.54 C +ATOM 528 C GLU A 72 17.561 0.876 6.960 1.00 23.04 C +ATOM 529 O GLU A 72 18.356 0.463 6.108 1.00 26.63 O +ATOM 530 CB GLU A 72 17.825 3.325 7.410 1.00 20.71 C +ATOM 531 N ASP A 73 17.235 0.155 8.031 1.00 18.30 N +ATOM 532 CA ASP A 73 17.783 -1.177 8.249 1.00 22.06 C +ATOM 533 C ASP A 73 16.987 -2.267 7.540 1.00 21.73 C +ATOM 534 O ASP A 73 17.195 -3.452 7.820 1.00 24.27 O +ATOM 535 CB ASP A 73 17.865 -1.480 9.749 1.00 17.95 C +ATOM 536 CG ASP A 73 16.527 -1.349 10.452 1.00 22.31 C +ATOM 537 OD1 ASP A 73 15.493 -1.213 9.767 1.00 22.90 O +ATOM 538 OD2 ASP A 73 16.509 -1.386 11.699 1.00 35.05 O +ATOM 539 N GLY A 74 16.083 -1.896 6.635 1.00 17.84 N +ATOM 540 CA GLY A 74 15.260 -2.857 5.937 1.00 22.29 C +ATOM 541 C GLY A 74 13.995 -3.263 6.660 1.00 20.65 C +ATOM 542 O GLY A 74 13.180 -3.993 6.082 1.00 22.36 O +ATOM 543 N SER A 75 13.807 -2.821 7.903 1.00 19.18 N +ATOM 544 CA SER A 75 12.580 -3.121 8.627 1.00 20.16 C +ATOM 545 C SER A 75 11.379 -2.523 7.906 1.00 21.31 C +ATOM 546 O SER A 75 11.452 -1.425 7.346 1.00 23.65 O +ATOM 547 CB SER A 75 12.659 -2.575 10.053 1.00 20.04 C +ATOM 548 OG SER A 75 13.856 -2.985 10.689 1.00 41.70 O +ATOM 549 N THR A 76 10.268 -3.254 7.920 1.00 17.79 N +ATOM 550 CA THR A 76 9.042 -2.824 7.266 1.00 21.71 C +ATOM 551 C THR A 76 7.893 -2.871 8.262 1.00 21.83 C +ATOM 552 O THR A 76 7.824 -3.773 9.103 1.00 17.39 O +ATOM 553 CB THR A 76 8.722 -3.704 6.046 1.00 24.54 C +ATOM 554 OG1 THR A 76 9.883 -3.802 5.211 1.00 38.67 O +ATOM 555 CG2 THR A 76 7.580 -3.107 5.235 1.00 26.10 C +ATOM 556 N ALA A 77 7.002 -1.887 8.170 1.00 15.22 N +ATOM 557 CA ALA A 77 5.805 -1.835 8.994 1.00 14.99 C +ATOM 558 C ALA A 77 4.658 -1.287 8.160 1.00 14.58 C +ATOM 559 O ALA A 77 4.859 -0.416 7.309 1.00 13.85 O +ATOM 560 CB ALA A 77 6.013 -0.969 10.244 1.00 12.46 C +ATOM 561 N THR A 78 3.459 -1.812 8.397 1.00 13.11 N +ATOM 562 CA THR A 78 2.257 -1.351 7.720 1.00 19.48 C +ATOM 563 C THR A 78 1.203 -0.997 8.756 1.00 17.73 C +ATOM 564 O THR A 78 1.162 -1.575 9.846 1.00 14.30 O +ATOM 565 CB THR A 78 1.689 -2.405 6.761 1.00 17.57 C +ATOM 566 OG1 THR A 78 1.250 -3.545 7.509 1.00 25.09 O +ATOM 567 CG2 THR A 78 2.740 -2.832 5.755 1.00 16.52 C +ATOM 568 N GLY A 79 0.350 -0.049 8.408 1.00 12.69 N +ATOM 569 CA GLY A 79 -0.674 0.370 9.334 1.00 14.27 C +ATOM 570 C GLY A 79 -1.669 1.306 8.694 1.00 13.56 C +ATOM 571 O GLY A 79 -1.814 1.345 7.471 1.00 15.53 O +ATOM 572 N GLN A 80 -2.362 2.062 9.545 1.00 13.89 N +ATOM 573 CA GLN A 80 -3.430 2.945 9.100 1.00 13.41 C +ATOM 574 C GLN A 80 -3.350 4.267 9.851 1.00 13.33 C +ATOM 575 O GLN A 80 -2.953 4.316 11.018 1.00 9.15 O +ATOM 576 CB GLN A 80 -4.827 2.323 9.309 1.00 12.36 C +ATOM 577 CG GLN A 80 -4.991 0.905 8.778 1.00 19.79 C +ATOM 578 CD GLN A 80 -6.133 0.784 7.782 1.00 33.62 C +ATOM 579 OE1 GLN A 80 -6.133 1.428 6.735 1.00 38.41 O +ATOM 580 NE2 GLN A 80 -7.113 -0.054 8.103 1.00 44.23 N +ATOM 581 N LEU A 81 -3.711 5.340 9.155 1.00 11.31 N +ATOM 582 CA LEU A 81 -3.963 6.639 9.762 1.00 12.01 C +ATOM 583 C LEU A 81 -5.438 6.969 9.581 1.00 13.83 C +ATOM 584 O LEU A 81 -5.977 6.831 8.478 1.00 9.46 O +ATOM 585 CB LEU A 81 -3.096 7.735 9.136 1.00 12.82 C +ATOM 586 CG LEU A 81 -1.578 7.618 9.273 1.00 11.21 C +ATOM 587 CD1 LEU A 81 -0.901 8.757 8.527 1.00 9.77 C +ATOM 588 CD2 LEU A 81 -1.162 7.610 10.735 1.00 13.33 C +ATOM 589 N THR A 82 -6.085 7.391 10.663 1.00 10.88 N +ATOM 590 CA THR A 82 -7.508 7.698 10.665 1.00 12.54 C +ATOM 591 C THR A 82 -7.707 9.119 11.169 1.00 12.69 C +ATOM 592 O THR A 82 -7.204 9.475 12.240 1.00 11.17 O +ATOM 593 CB THR A 82 -8.279 6.712 11.545 1.00 12.09 C +ATOM 594 OG1 THR A 82 -8.108 5.383 11.036 1.00 15.73 O +ATOM 595 CG2 THR A 82 -9.760 7.060 11.572 1.00 12.43 C +ATOM 596 N VAL A 83 -8.441 9.927 10.399 1.00 9.61 N +ATOM 597 CA VAL A 83 -8.642 11.318 10.781 1.00 13.15 C +ATOM 598 C VAL A 83 -9.438 11.381 12.079 1.00 12.30 C +ATOM 599 O VAL A 83 -10.385 10.613 12.294 1.00 12.79 O +ATOM 600 CB VAL A 83 -9.321 12.099 9.642 1.00 16.33 C +ATOM 601 CG1 VAL A 83 -10.710 11.550 9.345 1.00 15.28 C +ATOM 602 CG2 VAL A 83 -9.376 13.588 9.967 1.00 14.25 C +ATOM 603 N ASP A 84 -9.029 12.285 12.969 1.00 9.51 N +ATOM 604 CA ASP A 84 -9.623 12.384 14.297 1.00 11.64 C +ATOM 605 C ASP A 84 -10.059 13.811 14.599 1.00 13.28 C +ATOM 606 O ASP A 84 -11.035 14.036 15.321 1.00 17.85 O +ATOM 607 CB ASP A 84 -8.632 11.912 15.359 1.00 14.71 C +ATOM 608 CG ASP A 84 -9.279 11.728 16.714 1.00 21.23 C +ATOM 609 OD1 ASP A 84 -10.386 11.151 16.765 1.00 27.91 O +ATOM 610 OD2 ASP A 84 -8.687 12.160 17.725 1.00 25.49 O +ATOM 611 N SER A 85 -9.328 14.773 14.056 1.00 13.40 N +ATOM 612 CA SER A 85 -9.604 16.188 14.277 1.00 10.77 C +ATOM 613 C SER A 85 -8.917 16.963 13.162 1.00 14.93 C +ATOM 614 O SER A 85 -8.133 16.395 12.394 1.00 11.86 O +ATOM 615 CB SER A 85 -9.107 16.641 15.661 1.00 13.07 C +ATOM 616 OG SER A 85 -7.728 16.953 15.627 1.00 10.28 O +ATOM 617 N PRO A 86 -9.207 18.265 13.037 1.00 14.64 N +ATOM 618 CA PRO A 86 -8.477 19.072 12.043 1.00 14.94 C +ATOM 619 C PRO A 86 -6.968 19.037 12.209 1.00 17.11 C +ATOM 620 O PRO A 86 -6.250 19.369 11.257 1.00 13.13 O +ATOM 621 CB PRO A 86 -9.028 20.486 12.272 1.00 21.87 C +ATOM 622 CG PRO A 86 -10.394 20.265 12.817 1.00 17.50 C +ATOM 623 CD PRO A 86 -10.325 19.012 13.640 1.00 13.68 C +ATOM 624 N THR A 87 -6.459 18.637 13.379 1.00 11.77 N +ATOM 625 CA THR A 87 -5.029 18.681 13.658 1.00 11.37 C +ATOM 626 C THR A 87 -4.480 17.339 14.133 1.00 13.11 C +ATOM 627 O THR A 87 -3.374 17.296 14.681 1.00 11.06 O +ATOM 628 CB THR A 87 -4.718 19.755 14.704 1.00 9.99 C +ATOM 629 OG1 THR A 87 -5.421 19.454 15.916 1.00 10.83 O +ATOM 630 CG2 THR A 87 -5.137 21.128 14.208 1.00 13.82 C +ATOM 631 N GLN A 88 -5.211 16.242 13.942 1.00 10.45 N +ATOM 632 CA GLN A 88 -4.776 14.984 14.531 1.00 10.60 C +ATOM 633 C GLN A 88 -5.336 13.800 13.754 1.00 11.74 C +ATOM 634 O GLN A 88 -6.505 13.801 13.358 1.00 11.03 O +ATOM 635 CB GLN A 88 -5.201 14.898 16.002 1.00 10.61 C +ATOM 636 CG GLN A 88 -4.890 13.568 16.667 1.00 15.75 C +ATOM 637 CD GLN A 88 -5.156 13.590 18.158 1.00 19.24 C +ATOM 638 OE1 GLN A 88 -4.429 14.226 18.921 1.00 18.62 O +ATOM 639 NE2 GLN A 88 -6.207 12.898 18.581 1.00 14.36 N +ATOM 640 N PHE A 89 -4.484 12.798 13.546 1.00 9.89 N +ATOM 641 CA PHE A 89 -4.873 11.486 13.054 1.00 10.05 C +ATOM 642 C PHE A 89 -4.536 10.435 14.102 1.00 11.06 C +ATOM 643 O PHE A 89 -3.577 10.586 14.866 1.00 13.17 O +ATOM 644 CB PHE A 89 -4.152 11.128 11.745 1.00 10.48 C +ATOM 645 CG PHE A 89 -4.692 11.828 10.534 1.00 11.53 C +ATOM 646 CD1 PHE A 89 -4.479 13.182 10.343 1.00 12.69 C +ATOM 647 CD2 PHE A 89 -5.391 11.122 9.570 1.00 13.07 C +ATOM 648 CE1 PHE A 89 -4.972 13.822 9.224 1.00 14.72 C +ATOM 649 CE2 PHE A 89 -5.886 11.757 8.449 1.00 13.16 C +ATOM 650 CZ PHE A 89 -5.677 13.108 8.276 1.00 13.64 C +ATOM 651 N LYS A 90 -5.330 9.367 14.138 1.00 11.77 N +ATOM 652 CA LYS A 90 -4.943 8.179 14.885 1.00 10.11 C +ATOM 653 C LYS A 90 -3.878 7.411 14.122 1.00 10.43 C +ATOM 654 O LYS A 90 -3.949 7.266 12.899 1.00 10.65 O +ATOM 655 CB LYS A 90 -6.134 7.259 15.143 1.00 13.29 C +ATOM 656 CG LYS A 90 -6.902 7.557 16.409 1.00 24.36 C +ATOM 657 CD LYS A 90 -7.958 8.605 16.167 1.00 22.20 C +ATOM 658 N PHE A 91 -2.903 6.900 14.861 1.00 11.61 N +ATOM 659 CA PHE A 91 -1.759 6.199 14.305 1.00 11.83 C +ATOM 660 C PHE A 91 -1.772 4.771 14.827 1.00 16.33 C +ATOM 661 O PHE A 91 -1.873 4.551 16.038 1.00 17.44 O +ATOM 662 CB PHE A 91 -0.462 6.923 14.689 1.00 15.76 C +ATOM 663 CG PHE A 91 0.791 6.267 14.177 1.00 15.86 C +ATOM 664 CD1 PHE A 91 1.475 6.799 13.097 1.00 19.20 C +ATOM 665 CD2 PHE A 91 1.297 5.130 14.787 1.00 20.60 C +ATOM 666 CE1 PHE A 91 2.636 6.204 12.630 1.00 18.63 C +ATOM 667 CE2 PHE A 91 2.454 4.530 14.328 1.00 23.91 C +ATOM 668 CZ PHE A 91 3.127 5.072 13.250 1.00 25.88 C +ATOM 669 N ASP A 92 -1.664 3.806 13.916 1.00 12.64 N +ATOM 670 CA ASP A 92 -1.703 2.392 14.279 1.00 13.27 C +ATOM 671 C ASP A 92 -0.879 1.636 13.247 1.00 15.95 C +ATOM 672 O ASP A 92 -1.296 1.530 12.093 1.00 14.48 O +ATOM 673 CB ASP A 92 -3.143 1.884 14.325 1.00 15.97 C +ATOM 674 CG ASP A 92 -3.240 0.412 14.676 1.00 26.18 C +ATOM 675 OD1 ASP A 92 -2.232 -0.172 15.128 1.00 25.70 O +ATOM 676 OD2 ASP A 92 -4.336 -0.163 14.502 1.00 29.76 O +ATOM 677 N MET A 93 0.285 1.125 13.654 1.00 13.01 N +ATOM 678 CA MET A 93 1.183 0.415 12.751 1.00 14.72 C +ATOM 679 C MET A 93 1.715 -0.841 13.430 1.00 16.23 C +ATOM 680 O MET A 93 1.835 -0.903 14.657 1.00 14.57 O +ATOM 681 CB MET A 93 2.375 1.284 12.295 1.00 13.37 C +ATOM 682 CG MET A 93 2.012 2.488 11.426 1.00 17.91 C +ATOM 683 SD MET A 93 2.996 2.610 9.916 1.00 34.20 S +ATOM 684 CE MET A 93 4.513 3.316 10.536 1.00 21.86 C +ATOM 685 N THR A 94 2.053 -1.834 12.610 1.00 10.83 N +ATOM 686 CA THR A 94 2.545 -3.123 13.077 1.00 11.88 C +ATOM 687 C THR A 94 3.788 -3.498 12.284 1.00 16.05 C +ATOM 688 O THR A 94 3.767 -3.475 11.049 1.00 11.39 O +ATOM 689 CB THR A 94 1.478 -4.212 12.920 1.00 16.94 C +ATOM 690 OG1 THR A 94 0.346 -3.899 13.741 1.00 16.36 O +ATOM 691 CG2 THR A 94 2.033 -5.569 13.319 1.00 16.70 C +ATOM 692 N ALA A 95 4.865 -3.835 12.990 1.00 13.83 N +ATOM 693 CA ALA A 95 6.081 -4.289 12.337 1.00 16.29 C +ATOM 694 C ALA A 95 5.953 -5.757 11.936 1.00 14.79 C +ATOM 695 O ALA A 95 5.008 -6.455 12.312 1.00 16.75 O +ATOM 696 CB ALA A 95 7.291 -4.086 13.248 1.00 19.53 C +ATOM 697 N SER A 96 6.930 -6.229 11.160 1.00 18.40 N +ATOM 698 CA SER A 96 6.879 -7.604 10.676 1.00 18.83 C +ATOM 699 C SER A 96 6.965 -8.610 11.818 1.00 24.27 C +ATOM 700 O SER A 96 6.352 -9.682 11.745 1.00 21.17 O +ATOM 701 CB SER A 96 7.999 -7.844 9.665 1.00 18.21 C +ATOM 702 OG SER A 96 7.896 -9.133 9.091 1.00 35.38 O +ATOM 703 N ASP A 97 7.701 -8.285 12.883 1.00 13.42 N +ATOM 704 CA ASP A 97 7.849 -9.201 14.009 1.00 18.04 C +ATOM 705 C ASP A 97 6.642 -9.206 14.938 1.00 20.81 C +ATOM 706 O ASP A 97 6.685 -9.870 15.979 1.00 19.58 O +ATOM 707 CB ASP A 97 9.117 -8.869 14.808 1.00 14.85 C +ATOM 708 CG ASP A 97 9.146 -7.434 15.311 1.00 20.07 C +ATOM 709 OD1 ASP A 97 8.117 -6.731 15.222 1.00 22.47 O +ATOM 710 OD2 ASP A 97 10.210 -7.008 15.806 1.00 18.02 O +ATOM 711 N GLY A 98 5.577 -8.486 14.594 1.00 16.00 N +ATOM 712 CA GLY A 98 4.379 -8.451 15.403 1.00 19.71 C +ATOM 713 C GLY A 98 4.283 -7.289 16.366 1.00 16.54 C +ATOM 714 O GLY A 98 3.250 -7.145 17.029 1.00 24.02 O +ATOM 715 N THR A 99 5.317 -6.460 16.468 1.00 15.32 N +ATOM 716 CA THR A 99 5.282 -5.338 17.395 1.00 19.21 C +ATOM 717 C THR A 99 4.334 -4.271 16.862 1.00 17.21 C +ATOM 718 O THR A 99 4.481 -3.803 15.727 1.00 14.62 O +ATOM 719 CB THR A 99 6.679 -4.753 17.583 1.00 23.34 C +ATOM 720 OG1 THR A 99 7.561 -5.777 18.043 1.00 31.60 O +ATOM 721 CG2 THR A 99 6.647 -3.653 18.621 1.00 27.07 C +ATOM 722 N ARG A 100 3.361 -3.887 17.682 1.00 18.30 N +ATOM 723 CA ARG A 100 2.318 -2.953 17.287 1.00 18.71 C +ATOM 724 C ARG A 100 2.451 -1.653 18.067 1.00 18.85 C +ATOM 725 O ARG A 100 2.642 -1.668 19.286 1.00 18.48 O +ATOM 726 CB ARG A 100 0.933 -3.562 17.519 1.00 19.90 C +ATOM 727 CG ARG A 100 -0.215 -2.689 17.051 1.00 26.07 C +ATOM 728 CD ARG A 100 -1.555 -3.257 17.486 1.00 34.32 C +ATOM 729 NE ARG A 100 -2.664 -2.400 17.075 1.00 36.98 N +ATOM 730 CZ ARG A 100 -3.915 -2.542 17.498 1.00 42.83 C +ATOM 731 NH1 ARG A 100 -4.223 -3.508 18.352 1.00 51.25 N +ATOM 732 NH2 ARG A 100 -4.860 -1.715 17.069 1.00 44.78 N +ATOM 733 N PHE A 101 2.338 -0.531 17.359 1.00 15.29 N +ATOM 734 CA PHE A 101 2.395 0.800 17.950 1.00 16.48 C +ATOM 735 C PHE A 101 1.094 1.534 17.656 1.00 20.57 C +ATOM 736 O PHE A 101 0.682 1.627 16.495 1.00 17.72 O +ATOM 737 CB PHE A 101 3.575 1.610 17.399 1.00 14.81 C +ATOM 738 CG PHE A 101 4.905 0.926 17.536 1.00 21.15 C +ATOM 739 CD1 PHE A 101 5.756 1.249 18.578 1.00 25.08 C +ATOM 740 CD2 PHE A 101 5.315 -0.024 16.613 1.00 29.50 C +ATOM 741 CE1 PHE A 101 6.985 0.629 18.709 1.00 25.62 C +ATOM 742 CE2 PHE A 101 6.544 -0.649 16.737 1.00 34.87 C +ATOM 743 CZ PHE A 101 7.380 -0.320 17.788 1.00 32.97 C +ATOM 744 N THR A 102 0.455 2.057 18.700 1.00 17.14 N +ATOM 745 CA THR A 102 -0.735 2.881 18.553 1.00 12.43 C +ATOM 746 C THR A 102 -0.502 4.237 19.204 1.00 15.24 C +ATOM 747 O THR A 102 0.237 4.356 20.187 1.00 13.01 O +ATOM 748 CB THR A 102 -1.976 2.223 19.173 1.00 15.00 C +ATOM 749 OG1 THR A 102 -1.823 2.152 20.595 1.00 20.58 O +ATOM 750 CG2 THR A 102 -2.181 0.819 18.613 1.00 17.21 C +ATOM 751 N GLY A 103 -1.143 5.260 18.646 1.00 12.40 N +ATOM 752 CA GLY A 103 -0.959 6.617 19.117 1.00 8.57 C +ATOM 753 C GLY A 103 -1.570 7.647 18.190 1.00 11.87 C +ATOM 754 O GLY A 103 -2.628 7.411 17.600 1.00 9.51 O +ATOM 755 N THR A 104 -0.908 8.794 18.052 1.00 10.22 N +ATOM 756 CA THR A 104 -1.426 9.895 17.255 1.00 11.25 C +ATOM 757 C THR A 104 -0.301 10.520 16.444 1.00 11.61 C +ATOM 758 O THR A 104 0.883 10.359 16.751 1.00 8.53 O +ATOM 759 CB THR A 104 -2.071 10.985 18.129 1.00 12.69 C +ATOM 760 OG1 THR A 104 -1.107 11.476 19.070 1.00 11.15 O +ATOM 761 CG2 THR A 104 -3.275 10.441 18.884 1.00 14.74 C +ATOM 762 N VAL A 105 -0.693 11.238 15.396 1.00 9.45 N +ATOM 763 CA VAL A 105 0.159 12.223 14.744 1.00 11.39 C +ATOM 764 C VAL A 105 -0.564 13.563 14.820 1.00 12.66 C +ATOM 765 O VAL A 105 -1.750 13.655 14.481 1.00 10.60 O +ATOM 766 CB VAL A 105 0.499 11.835 13.290 1.00 12.87 C +ATOM 767 CG1 VAL A 105 1.415 10.620 13.270 1.00 15.58 C +ATOM 768 CG2 VAL A 105 -0.752 11.546 12.487 1.00 13.43 C +ATOM 769 N GLN A 106 0.131 14.585 15.311 1.00 10.93 N +ATOM 770 CA GLN A 106 -0.446 15.906 15.515 1.00 14.53 C +ATOM 771 C GLN A 106 0.293 16.922 14.656 1.00 17.11 C +ATOM 772 O GLN A 106 1.521 16.866 14.533 1.00 16.35 O +ATOM 773 CB GLN A 106 -0.384 16.322 16.991 1.00 15.37 C +ATOM 774 CG GLN A 106 -1.346 15.568 17.899 1.00 20.65 C +ATOM 775 N ARG A 107 -0.460 17.858 14.081 1.00 13.82 N +ATOM 776 CA ARG A 107 0.092 18.776 13.092 1.00 16.33 C +ATOM 777 C ARG A 107 1.135 19.699 13.711 1.00 20.69 C +ATOM 778 O ARG A 107 0.917 20.277 14.780 1.00 20.74 O +ATOM 779 CB ARG A 107 -1.026 19.598 12.456 1.00 15.82 C +ATOM 780 CG ARG A 107 -0.532 20.661 11.500 1.00 13.63 C +ATOM 781 CD ARG A 107 -0.726 20.227 10.069 1.00 23.62 C +ATOM 782 NE ARG A 107 -2.142 20.127 9.732 1.00 39.49 N +ATOM 783 CZ ARG A 107 -2.596 19.959 8.498 1.00 34.80 C +ATOM 784 NH1 ARG A 107 -1.742 19.871 7.492 1.00 32.60 N +ATOM 785 NH2 ARG A 107 -3.899 19.882 8.270 1.00 36.51 N +ATOM 786 N GLN A 108 2.266 19.839 13.025 1.00 24.83 N +ATOM 787 CA GLN A 108 3.315 20.759 13.439 1.00 23.75 C +ATOM 788 C GLN A 108 3.665 21.709 12.297 1.00 29.82 C +ATOM 789 O GLN A 108 3.134 21.588 11.189 1.00 29.17 O +ATOM 790 CB GLN A 108 4.558 19.991 13.892 1.00 26.03 C +TER 791 GLN A 108 +ATOM 792 N SER B 1 17.429 27.326 36.855 1.00 31.14 N +ATOM 793 CA SER B 1 17.913 26.135 36.165 1.00 29.14 C +ATOM 794 C SER B 1 19.147 26.440 35.316 1.00 32.17 C +ATOM 795 O SER B 1 19.179 27.433 34.589 1.00 36.93 O +ATOM 796 CB SER B 1 16.809 25.543 35.287 1.00 26.21 C +ATOM 797 N ALA B 2 20.156 25.576 35.413 1.00 26.38 N +ATOM 798 CA ALA B 2 21.374 25.728 34.630 1.00 29.26 C +ATOM 799 C ALA B 2 21.115 25.366 33.167 1.00 30.22 C +ATOM 800 O ALA B 2 20.003 25.007 32.770 1.00 28.75 O +ATOM 801 CB ALA B 2 22.489 24.863 35.213 1.00 22.40 C +ATOM 802 N LEU B 3 22.167 25.462 32.350 1.00 29.67 N +ATOM 803 CA LEU B 3 22.042 25.098 30.942 1.00 25.65 C +ATOM 804 C LEU B 3 22.104 23.589 30.746 1.00 19.03 C +ATOM 805 O LEU B 3 21.323 23.031 29.968 1.00 21.23 O +ATOM 806 CB LEU B 3 23.130 25.787 30.117 1.00 19.75 C +ATOM 807 CG LEU B 3 22.888 27.262 29.796 1.00 14.15 C +ATOM 808 CD1 LEU B 3 23.986 27.802 28.895 1.00 16.52 C +ATOM 809 CD2 LEU B 3 21.523 27.453 29.151 1.00 16.70 C +ATOM 810 N ALA B 4 23.017 22.914 31.447 1.00 17.85 N +ATOM 811 CA ALA B 4 23.117 21.462 31.361 1.00 19.75 C +ATOM 812 C ALA B 4 21.894 20.751 31.923 1.00 19.31 C +ATOM 813 O ALA B 4 21.762 19.538 31.729 1.00 18.33 O +ATOM 814 CB ALA B 4 24.374 20.978 32.086 1.00 21.45 C +ATOM 815 N GLN B 5 21.011 21.465 32.620 1.00 22.03 N +ATOM 816 CA GLN B 5 19.744 20.910 33.077 1.00 21.52 C +ATOM 817 C GLN B 5 18.570 21.310 32.197 1.00 14.50 C +ATOM 818 O GLN B 5 17.598 20.554 32.098 1.00 18.42 O +ATOM 819 CB GLN B 5 19.460 21.344 34.520 1.00 25.42 C +ATOM 820 N GLN B 6 18.637 22.480 31.557 1.00 18.63 N +ATOM 821 CA GLN B 6 17.564 22.903 30.663 1.00 14.19 C +ATOM 822 C GLN B 6 17.542 22.068 29.389 1.00 15.71 C +ATOM 823 O GLN B 6 16.471 21.676 28.913 1.00 13.84 O +ATOM 824 CB GLN B 6 17.724 24.384 30.312 1.00 18.94 C +ATOM 825 CG GLN B 6 17.128 25.353 31.322 1.00 25.03 C +ATOM 826 CD GLN B 6 17.240 26.804 30.880 1.00 24.03 C +ATOM 827 OE1 GLN B 6 16.820 27.166 29.780 1.00 19.85 O +ATOM 828 NE2 GLN B 6 17.800 27.644 31.744 1.00 27.64 N +ATOM 829 N LEU B 7 18.713 21.782 28.830 1.00 14.01 N +ATOM 830 CA LEU B 7 18.828 21.273 27.467 1.00 12.44 C +ATOM 831 C LEU B 7 18.440 19.806 27.283 1.00 11.33 C +ATOM 832 O LEU B 7 17.799 19.488 26.273 1.00 9.90 O +ATOM 833 CB LEU B 7 20.251 21.508 26.952 1.00 8.91 C +ATOM 834 CG LEU B 7 20.521 22.951 26.512 1.00 11.05 C +ATOM 835 CD1 LEU B 7 21.994 23.169 26.199 1.00 14.23 C +ATOM 836 CD2 LEU B 7 19.661 23.306 25.311 1.00 8.16 C +ATOM 837 N PRO B 8 18.805 18.882 28.180 1.00 9.25 N +ATOM 838 CA PRO B 8 18.459 17.470 27.947 1.00 9.94 C +ATOM 839 C PRO B 8 16.966 17.271 27.723 1.00 10.78 C +ATOM 840 O PRO B 8 16.131 17.802 28.459 1.00 11.50 O +ATOM 841 CB PRO B 8 18.935 16.774 29.227 1.00 10.39 C +ATOM 842 CG PRO B 8 20.055 17.608 29.695 1.00 13.35 C +ATOM 843 CD PRO B 8 19.669 19.025 29.368 1.00 12.86 C +ATOM 844 N GLY B 9 16.639 16.501 26.692 1.00 7.60 N +ATOM 845 CA GLY B 9 15.277 16.255 26.281 1.00 10.85 C +ATOM 846 C GLY B 9 15.184 16.213 24.771 1.00 11.11 C +ATOM 847 O GLY B 9 16.190 16.127 24.067 1.00 8.54 O +ATOM 848 N THR B 10 13.952 16.275 24.270 1.00 7.67 N +ATOM 849 CA THR B 10 13.673 16.251 22.840 1.00 10.76 C +ATOM 850 C THR B 10 13.039 17.574 22.435 1.00 10.72 C +ATOM 851 O THR B 10 12.095 18.039 23.084 1.00 9.68 O +ATOM 852 CB THR B 10 12.751 15.086 22.472 1.00 12.89 C +ATOM 853 OG1 THR B 10 13.279 13.870 23.014 1.00 12.96 O +ATOM 854 CG2 THR B 10 12.648 14.953 20.961 1.00 5.76 C +ATOM 855 N TRP B 11 13.553 18.168 21.359 1.00 11.51 N +ATOM 856 CA TRP B 11 13.177 19.510 20.940 1.00 8.01 C +ATOM 857 C TRP B 11 12.715 19.496 19.490 1.00 11.89 C +ATOM 858 O TRP B 11 13.267 18.768 18.660 1.00 8.28 O +ATOM 859 CB TRP B 11 14.356 20.488 21.103 1.00 6.53 C +ATOM 860 CG TRP B 11 14.863 20.594 22.517 1.00 8.36 C +ATOM 861 CD1 TRP B 11 15.583 19.658 23.202 1.00 8.63 C +ATOM 862 CD2 TRP B 11 14.692 21.701 23.413 1.00 8.94 C +ATOM 863 NE1 TRP B 11 15.866 20.111 24.469 1.00 7.12 N +ATOM 864 CE2 TRP B 11 15.330 21.362 24.623 1.00 8.38 C +ATOM 865 CE3 TRP B 11 14.059 22.944 23.310 1.00 8.82 C +ATOM 866 CZ2 TRP B 11 15.354 22.221 25.721 1.00 9.28 C +ATOM 867 CZ3 TRP B 11 14.083 23.795 24.402 1.00 9.53 C +ATOM 868 CH2 TRP B 11 14.728 23.429 25.590 1.00 9.08 C +ATOM 869 N LYS B 12 11.705 20.307 19.190 1.00 10.81 N +ATOM 870 CA LYS B 12 11.206 20.459 17.828 1.00 10.74 C +ATOM 871 C LYS B 12 12.047 21.512 17.115 1.00 9.63 C +ATOM 872 O LYS B 12 12.116 22.662 17.559 1.00 9.26 O +ATOM 873 CB LYS B 12 9.728 20.849 17.836 1.00 13.32 C +ATOM 874 CG LYS B 12 9.033 20.691 16.492 1.00 17.82 C +ATOM 875 CD LYS B 12 8.877 22.020 15.779 1.00 20.83 C +ATOM 876 CE LYS B 12 7.838 22.894 16.464 1.00 25.15 C +ATOM 877 NZ LYS B 12 7.709 24.224 15.807 1.00 22.93 N +ATOM 878 N MET B 13 12.681 21.119 16.013 1.00 9.55 N +ATOM 879 CA MET B 13 13.635 21.958 15.300 1.00 9.97 C +ATOM 880 C MET B 13 12.981 22.563 14.064 1.00 10.50 C +ATOM 881 O MET B 13 12.293 21.862 13.315 1.00 13.99 O +ATOM 882 CB MET B 13 14.866 21.140 14.901 1.00 10.56 C +ATOM 883 CG MET B 13 16.077 21.962 14.492 1.00 15.28 C +ATOM 884 SD MET B 13 17.445 20.915 13.949 1.00 31.99 S +ATOM 885 CE MET B 13 17.235 19.504 15.029 1.00 11.04 C +ATOM 886 N ASP B 14 13.204 23.860 13.852 1.00 7.99 N +ATOM 887 CA ASP B 14 12.654 24.570 12.698 1.00 9.73 C +ATOM 888 C ASP B 14 13.628 25.688 12.355 1.00 13.22 C +ATOM 889 O ASP B 14 13.710 26.681 13.084 1.00 12.17 O +ATOM 890 CB ASP B 14 11.261 25.121 13.005 1.00 11.08 C +ATOM 891 CG ASP B 14 10.523 25.595 11.762 1.00 19.32 C +ATOM 892 OD1 ASP B 14 9.276 25.494 11.746 1.00 16.62 O +ATOM 893 OD2 ASP B 14 11.175 26.070 10.807 1.00 15.67 O +ATOM 894 N VAL B 15 14.378 25.524 11.261 1.00 10.93 N +ATOM 895 CA VAL B 15 15.421 26.468 10.881 1.00 13.30 C +ATOM 896 C VAL B 15 15.394 26.678 9.374 1.00 19.47 C +ATOM 897 O VAL B 15 14.831 25.882 8.620 1.00 18.59 O +ATOM 898 CB VAL B 15 16.826 26.000 11.322 1.00 12.69 C +ATOM 899 CG1 VAL B 15 16.868 25.783 12.824 1.00 13.78 C +ATOM 900 CG2 VAL B 15 17.223 24.730 10.582 1.00 14.38 C +ATOM 901 N THR B 16 16.023 27.770 8.940 1.00 12.02 N +ATOM 902 CA THR B 16 16.067 28.131 7.531 1.00 17.90 C +ATOM 903 C THR B 16 17.366 28.867 7.237 1.00 18.58 C +ATOM 904 O THR B 16 17.897 29.584 8.090 1.00 16.11 O +ATOM 905 CB THR B 16 14.880 29.021 7.129 1.00 19.33 C +ATOM 906 OG1 THR B 16 13.678 28.543 7.748 1.00 30.06 O +ATOM 907 CG2 THR B 16 14.695 29.016 5.619 1.00 20.94 C +ATOM 908 N SER B 17 17.871 28.682 6.021 1.00 14.50 N +ATOM 909 CA SER B 17 18.938 29.537 5.533 1.00 19.31 C +ATOM 910 C SER B 17 18.359 30.872 5.072 1.00 21.30 C +ATOM 911 O SER B 17 17.144 31.043 4.945 1.00 18.02 O +ATOM 912 CB SER B 17 19.695 28.861 4.392 1.00 21.39 C +ATOM 913 OG SER B 17 18.877 28.744 3.241 1.00 21.24 O +ATOM 914 N GLU B 18 19.249 31.832 4.815 1.00 20.74 N +ATOM 915 CA GLU B 18 18.810 33.139 4.342 1.00 25.68 C +ATOM 916 C GLU B 18 18.186 33.085 2.954 1.00 25.46 C +ATOM 917 O GLU B 18 17.558 34.066 2.539 1.00 31.45 O +ATOM 918 CB GLU B 18 19.984 34.121 4.343 1.00 29.15 C +ATOM 919 N ASP B 19 18.336 31.974 2.234 1.00 26.47 N +ATOM 920 CA ASP B 19 17.779 31.815 0.898 1.00 28.32 C +ATOM 921 C ASP B 19 16.522 30.956 0.878 1.00 25.61 C +ATOM 922 O ASP B 19 16.114 30.498 -0.194 1.00 26.92 O +ATOM 923 CB ASP B 19 18.829 31.221 -0.042 1.00 25.25 C +ATOM 924 CG ASP B 19 19.968 32.177 -0.314 1.00 32.90 C +ATOM 925 OD1 ASP B 19 19.760 33.401 -0.176 1.00 32.16 O +ATOM 926 OD2 ASP B 19 21.069 31.704 -0.666 1.00 33.59 O +ATOM 927 N GLY B 20 15.906 30.718 2.031 1.00 21.67 N +ATOM 928 CA GLY B 20 14.650 29.999 2.084 1.00 22.39 C +ATOM 929 C GLY B 20 14.746 28.491 2.131 1.00 20.02 C +ATOM 930 O GLY B 20 13.722 27.821 1.957 1.00 22.30 O +ATOM 931 N VAL B 21 15.932 27.931 2.357 1.00 17.56 N +ATOM 932 CA VAL B 21 16.076 26.485 2.502 1.00 19.13 C +ATOM 933 C VAL B 21 15.750 26.126 3.948 1.00 17.91 C +ATOM 934 O VAL B 21 16.544 26.381 4.857 1.00 14.22 O +ATOM 935 CB VAL B 21 17.481 26.013 2.113 1.00 21.02 C +ATOM 936 CG1 VAL B 21 17.631 24.521 2.378 1.00 14.33 C +ATOM 937 CG2 VAL B 21 17.762 26.334 0.652 1.00 15.35 C +ATOM 938 N ARG B 22 14.579 25.532 4.162 1.00 14.62 N +ATOM 939 CA ARG B 22 14.059 25.245 5.491 1.00 16.12 C +ATOM 940 C ARG B 22 14.134 23.752 5.781 1.00 17.01 C +ATOM 941 O ARG B 22 13.839 22.926 4.912 1.00 17.35 O +ATOM 942 CB ARG B 22 12.610 25.729 5.614 1.00 16.81 C +ATOM 943 CG ARG B 22 11.907 25.356 6.915 1.00 17.55 C +ATOM 944 CD ARG B 22 10.574 26.083 7.025 1.00 21.77 C +ATOM 945 NE ARG B 22 9.809 25.705 8.210 1.00 13.61 N +ATOM 946 CZ ARG B 22 8.797 24.842 8.203 1.00 20.95 C +ATOM 947 NH1 ARG B 22 8.426 24.262 7.070 1.00 20.97 N +ATOM 948 NH2 ARG B 22 8.153 24.561 9.328 1.00 18.34 N +ATOM 949 N THR B 23 14.535 23.410 7.005 1.00 16.98 N +ATOM 950 CA THR B 23 14.530 22.032 7.475 1.00 12.16 C +ATOM 951 C THR B 23 13.869 21.968 8.843 1.00 15.75 C +ATOM 952 O THR B 23 14.055 22.862 9.675 1.00 15.87 O +ATOM 953 CB THR B 23 15.949 21.446 7.560 1.00 16.56 C +ATOM 954 OG1 THR B 23 16.718 22.176 8.524 1.00 19.94 O +ATOM 955 CG2 THR B 23 16.644 21.506 6.204 1.00 14.94 C +ATOM 956 N THR B 24 13.087 20.916 9.069 1.00 12.04 N +ATOM 957 CA THR B 24 12.457 20.672 10.356 1.00 10.09 C +ATOM 958 C THR B 24 12.826 19.280 10.851 1.00 12.24 C +ATOM 959 O THR B 24 13.271 18.421 10.085 1.00 9.72 O +ATOM 960 CB THR B 24 10.928 20.799 10.283 1.00 12.61 C +ATOM 961 OG1 THR B 24 10.390 19.704 9.532 1.00 17.47 O +ATOM 962 CG2 THR B 24 10.526 22.113 9.625 1.00 14.88 C +ATOM 963 N GLY B 25 12.635 19.066 12.148 1.00 10.53 N +ATOM 964 CA GLY B 25 12.948 17.771 12.729 1.00 8.95 C +ATOM 965 C GLY B 25 12.995 17.831 14.239 1.00 9.86 C +ATOM 966 O GLY B 25 12.291 18.629 14.869 1.00 8.72 O +ATOM 967 N GLN B 26 13.835 16.972 14.811 1.00 7.12 N +ATOM 968 CA GLN B 26 13.958 16.834 16.253 1.00 8.29 C +ATOM 969 C GLN B 26 15.422 16.873 16.659 1.00 10.76 C +ATOM 970 O GLN B 26 16.277 16.276 15.998 1.00 11.83 O +ATOM 971 CB GLN B 26 13.333 15.529 16.745 1.00 9.28 C +ATOM 972 CG GLN B 26 11.825 15.476 16.643 1.00 9.20 C +ATOM 973 CD GLN B 26 11.288 14.110 16.999 1.00 13.96 C +ATOM 974 OE1 GLN B 26 11.723 13.101 16.446 1.00 14.97 O +ATOM 975 NE2 GLN B 26 10.350 14.065 17.939 1.00 11.87 N +ATOM 976 N MET B 27 15.698 17.580 17.750 1.00 7.27 N +ATOM 977 CA MET B 27 17.008 17.601 18.388 1.00 8.47 C +ATOM 978 C MET B 27 16.893 16.820 19.692 1.00 8.64 C +ATOM 979 O MET B 27 16.144 17.214 20.592 1.00 10.06 O +ATOM 980 CB MET B 27 17.475 19.035 18.634 1.00 9.71 C +ATOM 981 CG MET B 27 18.772 19.143 19.419 1.00 11.64 C +ATOM 982 SD MET B 27 19.364 20.836 19.627 1.00 12.46 S +ATOM 983 CE MET B 27 19.674 21.309 17.928 1.00 14.04 C +ATOM 984 N HIS B 28 17.616 15.707 19.785 1.00 8.05 N +ATOM 985 CA HIS B 28 17.591 14.841 20.959 1.00 10.33 C +ATOM 986 C HIS B 28 18.879 15.060 21.744 1.00 9.72 C +ATOM 987 O HIS B 28 19.971 14.752 21.255 1.00 9.36 O +ATOM 988 CB HIS B 28 17.435 13.378 20.548 1.00 12.05 C +ATOM 989 CG HIS B 28 17.324 12.434 21.704 1.00 19.04 C +ATOM 990 ND1 HIS B 28 16.293 12.493 22.618 1.00 23.05 N +ATOM 991 CD2 HIS B 28 18.114 11.406 22.094 1.00 22.27 C +ATOM 992 CE1 HIS B 28 16.454 11.541 23.521 1.00 26.02 C +ATOM 993 NE2 HIS B 28 17.552 10.868 23.227 1.00 29.03 N +ATOM 994 N ILE B 29 18.753 15.586 22.959 1.00 8.66 N +ATOM 995 CA ILE B 29 19.898 15.967 23.779 1.00 6.42 C +ATOM 996 C ILE B 29 19.976 15.025 24.972 1.00 9.46 C +ATOM 997 O ILE B 29 19.027 14.925 25.760 1.00 9.76 O +ATOM 998 CB ILE B 29 19.805 17.428 24.241 1.00 8.37 C +ATOM 999 CG1 ILE B 29 19.800 18.371 23.034 1.00 7.98 C +ATOM 1000 CG2 ILE B 29 20.957 17.760 25.181 1.00 9.92 C +ATOM 1001 CD1 ILE B 29 19.636 19.831 23.399 1.00 9.79 C +ATOM 1002 N GLN B 30 21.112 14.346 25.111 1.00 6.64 N +ATOM 1003 CA GLN B 30 21.374 13.448 26.220 1.00 8.17 C +ATOM 1004 C GLN B 30 22.458 14.016 27.123 1.00 8.14 C +ATOM 1005 O GLN B 30 23.474 14.516 26.627 1.00 7.94 O +ATOM 1006 CB GLN B 30 21.810 12.067 25.721 1.00 9.62 C +ATOM 1007 CG GLN B 30 20.857 11.457 24.719 1.00 16.48 C +ATOM 1008 CD GLN B 30 21.490 10.336 23.930 1.00 24.22 C +ATOM 1009 OE1 GLN B 30 22.713 10.237 23.844 1.00 26.33 O +ATOM 1010 NE2 GLN B 30 20.658 9.484 23.341 1.00 28.55 N +ATOM 1011 N PRO B 31 22.280 13.949 28.439 1.00 8.84 N +ATOM 1012 CA PRO B 31 23.303 14.481 29.343 1.00 10.43 C +ATOM 1013 C PRO B 31 24.599 13.696 29.230 1.00 9.32 C +ATOM 1014 O PRO B 31 24.611 12.516 28.873 1.00 12.32 O +ATOM 1015 CB PRO B 31 22.672 14.320 30.730 1.00 11.39 C +ATOM 1016 CG PRO B 31 21.705 13.197 30.569 1.00 11.85 C +ATOM 1017 CD PRO B 31 21.163 13.329 29.172 1.00 10.93 C +ATOM 1018 N LYS B 32 25.704 14.381 29.523 1.00 7.51 N +ATOM 1019 CA LYS B 32 27.020 13.752 29.511 1.00 10.78 C +ATOM 1020 C LYS B 32 27.821 14.170 30.739 1.00 9.07 C +ATOM 1021 O LYS B 32 28.044 13.360 31.643 1.00 8.66 O +ATOM 1022 CB LYS B 32 27.775 14.103 28.226 1.00 8.69 C +ATOM 1023 CG LYS B 32 29.063 13.317 28.039 1.00 10.70 C +ATOM 1024 CD LYS B 32 29.767 13.690 26.746 1.00 15.03 C +ATOM 1025 CE LYS B 32 31.097 12.960 26.617 1.00 24.80 C +ATOM 1026 NZ LYS B 32 31.826 13.338 25.374 1.00 30.25 N +ATOM 1027 N THR B 33 28.258 15.423 30.777 1.00 9.90 N +ATOM 1028 CA THR B 33 28.984 16.010 31.892 1.00 10.32 C +ATOM 1029 C THR B 33 28.263 17.280 32.319 1.00 10.35 C +ATOM 1030 O THR B 33 27.368 17.756 31.622 1.00 9.42 O +ATOM 1031 CB THR B 33 30.437 16.336 31.499 1.00 9.70 C +ATOM 1032 OG1 THR B 33 30.449 17.459 30.609 1.00 10.55 O +ATOM 1033 CG2 THR B 33 31.102 15.142 30.829 1.00 12.47 C +ATOM 1034 N PRO B 34 28.641 17.860 33.467 1.00 9.34 N +ATOM 1035 CA PRO B 34 28.017 19.134 33.871 1.00 11.22 C +ATOM 1036 C PRO B 34 28.177 20.262 32.858 1.00 8.36 C +ATOM 1037 O PRO B 34 27.475 21.272 32.981 1.00 11.07 O +ATOM 1038 CB PRO B 34 28.728 19.469 35.190 1.00 10.31 C +ATOM 1039 CG PRO B 34 29.101 18.143 35.743 1.00 11.70 C +ATOM 1040 CD PRO B 34 29.478 17.308 34.548 1.00 8.48 C +ATOM 1041 N THR B 35 29.062 20.129 31.865 1.00 6.91 N +ATOM 1042 CA THR B 35 29.220 21.159 30.848 1.00 6.75 C +ATOM 1043 C THR B 35 29.064 20.660 29.415 1.00 8.81 C +ATOM 1044 O THR B 35 29.169 21.471 28.488 1.00 6.75 O +ATOM 1045 CB THR B 35 30.590 21.848 30.984 1.00 6.46 C +ATOM 1046 OG1 THR B 35 31.630 20.863 30.961 1.00 7.73 O +ATOM 1047 CG2 THR B 35 30.671 22.647 32.280 1.00 10.42 C +ATOM 1048 N THR B 36 28.823 19.365 29.197 1.00 8.84 N +ATOM 1049 CA THR B 36 28.709 18.817 27.851 1.00 8.51 C +ATOM 1050 C THR B 36 27.509 17.884 27.748 1.00 9.09 C +ATOM 1051 O THR B 36 27.067 17.287 28.733 1.00 9.27 O +ATOM 1052 CB THR B 36 29.970 18.045 27.423 1.00 10.90 C +ATOM 1053 OG1 THR B 36 30.142 16.898 28.263 1.00 10.08 O +ATOM 1054 CG2 THR B 36 31.208 18.927 27.502 1.00 11.56 C +ATOM 1055 N MET B 37 27.002 17.750 26.523 1.00 6.10 N +ATOM 1056 CA MET B 37 25.890 16.863 26.216 1.00 10.49 C +ATOM 1057 C MET B 37 26.092 16.257 24.835 1.00 10.41 C +ATOM 1058 O MET B 37 26.688 16.876 23.950 1.00 8.23 O +ATOM 1059 CB MET B 37 24.541 17.598 26.252 1.00 6.45 C +ATOM 1060 CG MET B 37 24.052 17.970 27.638 1.00 9.90 C +ATOM 1061 SD MET B 37 23.434 19.662 27.700 1.00 18.63 S +ATOM 1062 CE MET B 37 24.971 20.582 27.655 1.00 10.19 C +ATOM 1063 N ASP B 38 25.590 15.039 24.660 1.00 7.68 N +ATOM 1064 CA ASP B 38 25.501 14.430 23.341 1.00 7.02 C +ATOM 1065 C ASP B 38 24.197 14.860 22.686 1.00 10.35 C +ATOM 1066 O ASP B 38 23.176 15.021 23.359 1.00 7.59 O +ATOM 1067 CB ASP B 38 25.569 12.904 23.433 1.00 10.67 C +ATOM 1068 CG ASP B 38 26.928 12.408 23.889 1.00 14.03 C +ATOM 1069 OD1 ASP B 38 27.949 12.862 23.330 1.00 15.85 O +ATOM 1070 OD2 ASP B 38 26.976 11.571 24.815 1.00 16.26 O +ATOM 1071 N VAL B 39 24.236 15.055 21.371 1.00 8.65 N +ATOM 1072 CA VAL B 39 23.081 15.532 20.625 1.00 8.78 C +ATOM 1073 C VAL B 39 22.902 14.671 19.381 1.00 12.20 C +ATOM 1074 O VAL B 39 23.880 14.242 18.759 1.00 8.05 O +ATOM 1075 CB VAL B 39 23.217 17.029 20.259 1.00 7.81 C +ATOM 1076 CG1 VAL B 39 24.381 17.266 19.307 1.00 7.65 C +ATOM 1077 CG2 VAL B 39 21.923 17.560 19.672 1.00 9.42 C +ATOM 1078 N THR B 40 21.644 14.390 19.045 1.00 10.73 N +ATOM 1079 CA THR B 40 21.278 13.689 17.823 1.00 9.81 C +ATOM 1080 C THR B 40 20.250 14.532 17.085 1.00 12.53 C +ATOM 1081 O THR B 40 19.264 14.975 17.683 1.00 11.45 O +ATOM 1082 CB THR B 40 20.710 12.294 18.119 1.00 12.48 C +ATOM 1083 OG1 THR B 40 21.696 11.503 18.792 1.00 13.81 O +ATOM 1084 CG2 THR B 40 20.305 11.592 16.829 1.00 12.20 C +ATOM 1085 N LEU B 41 20.489 14.767 15.798 1.00 9.97 N +ATOM 1086 CA LEU B 41 19.586 15.534 14.952 1.00 8.50 C +ATOM 1087 C LEU B 41 18.969 14.613 13.911 1.00 15.84 C +ATOM 1088 O LEU B 41 19.688 13.891 13.212 1.00 8.70 O +ATOM 1089 CB LEU B 41 20.310 16.688 14.252 1.00 10.72 C +ATOM 1090 CG LEU B 41 21.096 17.693 15.095 1.00 11.37 C +ATOM 1091 CD1 LEU B 41 21.484 18.916 14.269 1.00 19.84 C +ATOM 1092 CD2 LEU B 41 20.297 18.099 16.312 1.00 18.55 C +ATOM 1093 N THR B 42 17.642 14.636 13.818 1.00 10.73 N +ATOM 1094 CA THR B 42 16.911 13.944 12.769 1.00 9.60 C +ATOM 1095 C THR B 42 15.868 14.895 12.202 1.00 12.63 C +ATOM 1096 O THR B 42 15.442 15.844 12.864 1.00 9.93 O +ATOM 1097 CB THR B 42 16.235 12.662 13.281 1.00 11.56 C +ATOM 1098 OG1 THR B 42 15.290 12.991 14.307 1.00 11.15 O +ATOM 1099 CG2 THR B 42 17.267 11.689 13.836 1.00 7.84 C +ATOM 1100 N GLY B 43 15.468 14.643 10.965 1.00 8.37 N +ATOM 1101 CA GLY B 43 14.485 15.488 10.323 1.00 10.15 C +ATOM 1102 C GLY B 43 14.520 15.322 8.817 1.00 10.53 C +ATOM 1103 O GLY B 43 15.133 14.397 8.285 1.00 11.24 O +ATOM 1104 N THR B 44 13.844 16.251 8.145 1.00 10.85 N +ATOM 1105 CA THR B 44 13.693 16.212 6.699 1.00 10.46 C +ATOM 1106 C THR B 44 13.919 17.597 6.114 1.00 14.83 C +ATOM 1107 O THR B 44 13.709 18.615 6.779 1.00 14.54 O +ATOM 1108 CB THR B 44 12.298 15.732 6.279 1.00 8.12 C +ATOM 1109 OG1 THR B 44 11.311 16.618 6.820 1.00 8.98 O +ATOM 1110 CG2 THR B 44 12.037 14.320 6.772 1.00 7.98 C +ATOM 1111 N HIS B 45 14.340 17.621 4.854 1.00 12.95 N +ATOM 1112 CA HIS B 45 14.338 18.850 4.083 1.00 16.52 C +ATOM 1113 C HIS B 45 12.911 19.176 3.648 1.00 18.90 C +ATOM 1114 O HIS B 45 11.959 18.448 3.946 1.00 15.54 O +ATOM 1115 CB HIS B 45 15.267 18.728 2.879 1.00 16.35 C +ATOM 1116 CG HIS B 45 16.716 18.642 3.241 1.00 21.98 C +ATOM 1117 ND1 HIS B 45 17.577 19.712 3.120 1.00 27.84 N +ATOM 1118 CD2 HIS B 45 17.457 17.615 3.721 1.00 24.26 C +ATOM 1119 CE1 HIS B 45 18.786 19.347 3.508 1.00 24.25 C +ATOM 1120 NE2 HIS B 45 18.740 18.080 3.878 1.00 27.55 N +ATOM 1121 N ALA B 46 12.758 20.284 2.922 1.00 17.90 N +ATOM 1122 CA ALA B 46 11.431 20.699 2.486 1.00 17.81 C +ATOM 1123 C ALA B 46 10.803 19.707 1.516 1.00 14.79 C +ATOM 1124 O ALA B 46 9.573 19.656 1.411 1.00 18.89 O +ATOM 1125 CB ALA B 46 11.499 22.088 1.851 1.00 20.39 C +ATOM 1126 N ASP B 47 11.612 18.910 0.815 1.00 14.79 N +ATOM 1127 CA ASP B 47 11.111 17.927 -0.136 1.00 15.68 C +ATOM 1128 C ASP B 47 11.004 16.530 0.468 1.00 16.56 C +ATOM 1129 O ASP B 47 10.879 15.548 -0.272 1.00 16.60 O +ATOM 1130 CB ASP B 47 11.998 17.899 -1.383 1.00 15.31 C +ATOM 1131 CG ASP B 47 13.397 17.386 -1.097 1.00 23.39 C +ATOM 1132 OD1 ASP B 47 13.857 17.506 0.059 1.00 21.92 O +ATOM 1133 OD2 ASP B 47 14.039 16.863 -2.031 1.00 26.31 O +ATOM 1134 N GLY B 48 11.050 16.420 1.794 1.00 13.39 N +ATOM 1135 CA GLY B 48 10.926 15.142 2.461 1.00 13.19 C +ATOM 1136 C GLY B 48 12.193 14.319 2.539 1.00 12.15 C +ATOM 1137 O GLY B 48 12.163 13.225 3.117 1.00 9.24 O +ATOM 1138 N LYS B 49 13.297 14.798 1.980 1.00 10.70 N +ATOM 1139 CA LYS B 49 14.557 14.066 2.052 1.00 12.53 C +ATOM 1140 C LYS B 49 15.077 14.081 3.484 1.00 13.44 C +ATOM 1141 O LYS B 49 15.245 15.164 4.061 1.00 12.71 O +ATOM 1142 CB LYS B 49 15.584 14.678 1.103 1.00 15.84 C +ATOM 1143 N PRO B 50 15.338 12.929 4.092 1.00 10.23 N +ATOM 1144 CA PRO B 50 15.714 12.894 5.506 1.00 9.58 C +ATOM 1145 C PRO B 50 17.205 13.106 5.730 1.00 14.00 C +ATOM 1146 O PRO B 50 18.038 12.924 4.840 1.00 12.74 O +ATOM 1147 CB PRO B 50 15.303 11.478 5.928 1.00 8.70 C +ATOM 1148 CG PRO B 50 15.520 10.673 4.692 1.00 10.31 C +ATOM 1149 CD PRO B 50 15.172 11.576 3.532 1.00 10.10 C +ATOM 1150 N PHE B 51 17.526 13.498 6.960 1.00 10.08 N +ATOM 1151 CA PHE B 51 18.906 13.625 7.396 1.00 10.96 C +ATOM 1152 C PHE B 51 19.024 13.098 8.817 1.00 14.02 C +ATOM 1153 O PHE B 51 18.049 13.077 9.573 1.00 10.88 O +ATOM 1154 CB PHE B 51 19.402 15.079 7.321 1.00 12.94 C +ATOM 1155 CG PHE B 51 18.621 16.034 8.180 1.00 11.87 C +ATOM 1156 CD1 PHE B 51 17.563 16.755 7.652 1.00 14.64 C +ATOM 1157 CD2 PHE B 51 18.949 16.216 9.514 1.00 12.61 C +ATOM 1158 CE1 PHE B 51 16.846 17.637 8.439 1.00 13.58 C +ATOM 1159 CE2 PHE B 51 18.234 17.090 10.307 1.00 17.11 C +ATOM 1160 CZ PHE B 51 17.182 17.802 9.770 1.00 16.84 C +ATOM 1161 N THR B 52 20.230 12.665 9.167 1.00 10.27 N +ATOM 1162 CA THR B 52 20.546 12.215 10.514 1.00 14.42 C +ATOM 1163 C THR B 52 21.908 12.780 10.883 1.00 14.21 C +ATOM 1164 O THR B 52 22.839 12.724 10.075 1.00 8.99 O +ATOM 1165 CB THR B 52 20.551 10.682 10.608 1.00 15.62 C +ATOM 1166 OG1 THR B 52 19.240 10.176 10.325 1.00 13.36 O +ATOM 1167 CG2 THR B 52 20.978 10.223 11.994 1.00 13.40 C +ATOM 1168 N GLY B 53 22.014 13.341 12.079 1.00 8.13 N +ATOM 1169 CA GLY B 53 23.265 13.919 12.533 1.00 11.23 C +ATOM 1170 C GLY B 53 23.524 13.585 13.986 1.00 15.59 C +ATOM 1171 O GLY B 53 22.598 13.388 14.776 1.00 12.36 O +ATOM 1172 N GLN B 54 24.809 13.512 14.331 1.00 9.78 N +ATOM 1173 CA GLN B 54 25.243 13.281 15.702 1.00 13.21 C +ATOM 1174 C GLN B 54 26.356 14.261 16.040 1.00 12.84 C +ATOM 1175 O GLN B 54 27.176 14.601 15.181 1.00 7.27 O +ATOM 1176 CB GLN B 54 25.733 11.836 15.911 1.00 17.25 C +ATOM 1177 CG GLN B 54 24.839 10.771 15.284 1.00 31.18 C +ATOM 1178 CD GLN B 54 24.248 9.813 16.302 1.00 34.85 C +ATOM 1179 OE1 GLN B 54 24.167 10.120 17.491 1.00 39.90 O +ATOM 1180 NE2 GLN B 54 23.827 8.643 15.835 1.00 39.12 N +ATOM 1181 N GLY B 55 26.382 14.714 17.284 1.00 10.50 N +ATOM 1182 CA GLY B 55 27.397 15.664 17.676 1.00 9.13 C +ATOM 1183 C GLY B 55 27.451 15.886 19.168 1.00 7.52 C +ATOM 1184 O GLY B 55 27.024 15.043 19.958 1.00 7.71 O +ATOM 1185 N LYS B 56 27.977 17.051 19.541 1.00 6.56 N +ATOM 1186 CA LYS B 56 28.273 17.364 20.929 1.00 7.95 C +ATOM 1187 C LYS B 56 27.914 18.813 21.224 1.00 9.32 C +ATOM 1188 O LYS B 56 28.105 19.693 20.381 1.00 7.85 O +ATOM 1189 CB LYS B 56 29.756 17.116 21.235 1.00 9.55 C +ATOM 1190 CG LYS B 56 30.141 17.297 22.690 1.00 14.50 C +ATOM 1191 CD LYS B 56 31.641 17.150 22.867 1.00 20.06 C +ATOM 1192 CE LYS B 56 32.046 17.312 24.317 1.00 22.42 C +ATOM 1193 NZ LYS B 56 33.527 17.337 24.463 1.00 26.36 N +ATOM 1194 N ILE B 57 27.397 19.049 22.428 1.00 8.27 N +ATOM 1195 CA ILE B 57 27.075 20.383 22.919 1.00 6.20 C +ATOM 1196 C ILE B 57 28.010 20.704 24.075 1.00 10.69 C +ATOM 1197 O ILE B 57 28.236 19.863 24.952 1.00 7.79 O +ATOM 1198 CB ILE B 57 25.601 20.481 23.361 1.00 10.06 C +ATOM 1199 CG1 ILE B 57 24.670 20.413 22.149 1.00 7.61 C +ATOM 1200 CG2 ILE B 57 25.356 21.755 24.157 1.00 9.80 C +ATOM 1201 CD1 ILE B 57 23.202 20.477 22.511 1.00 8.54 C +ATOM 1202 N THR B 58 28.558 21.919 24.077 1.00 7.66 N +ATOM 1203 CA THR B 58 29.474 22.365 25.121 1.00 8.22 C +ATOM 1204 C THR B 58 29.029 23.731 25.619 1.00 9.07 C +ATOM 1205 O THR B 58 28.896 24.668 24.826 1.00 7.92 O +ATOM 1206 CB THR B 58 30.916 22.427 24.606 1.00 10.70 C +ATOM 1207 OG1 THR B 58 31.305 21.140 24.109 1.00 9.07 O +ATOM 1208 CG2 THR B 58 31.861 22.837 25.722 1.00 10.92 C +ATOM 1209 N VAL B 59 28.801 23.843 26.931 1.00 8.01 N +ATOM 1210 CA VAL B 59 28.443 25.128 27.520 1.00 8.15 C +ATOM 1211 C VAL B 59 29.586 26.113 27.316 1.00 13.37 C +ATOM 1212 O VAL B 59 30.752 25.804 27.591 1.00 12.40 O +ATOM 1213 CB VAL B 59 28.106 24.961 29.009 1.00 12.84 C +ATOM 1214 CG1 VAL B 59 27.892 26.320 29.664 1.00 16.59 C +ATOM 1215 CG2 VAL B 59 26.876 24.082 29.184 1.00 8.91 C +ATOM 1216 N LYS B 60 29.254 27.306 26.823 1.00 9.44 N +ATOM 1217 CA LYS B 60 30.224 28.366 26.575 1.00 11.32 C +ATOM 1218 C LYS B 60 30.072 29.535 27.536 1.00 14.51 C +ATOM 1219 O LYS B 60 31.051 29.957 28.160 1.00 15.54 O +ATOM 1220 CB LYS B 60 30.098 28.861 25.125 1.00 11.89 C +ATOM 1221 CG LYS B 60 31.143 29.890 24.718 1.00 19.62 C +ATOM 1222 CD LYS B 60 30.885 30.411 23.310 1.00 25.91 C +ATOM 1223 CE LYS B 60 31.941 31.422 22.882 1.00 32.33 C +ATOM 1224 NZ LYS B 60 31.995 32.600 23.793 1.00 41.72 N +ATOM 1225 N THR B 61 28.868 30.078 27.661 1.00 13.90 N +ATOM 1226 CA THR B 61 28.536 31.155 28.579 1.00 11.32 C +ATOM 1227 C THR B 61 27.281 30.767 29.340 1.00 12.71 C +ATOM 1228 O THR B 61 26.633 29.765 29.016 1.00 9.90 O +ATOM 1229 CB THR B 61 28.311 32.478 27.821 1.00 11.50 C +ATOM 1230 OG1 THR B 61 27.110 32.389 27.045 1.00 14.91 O +ATOM 1231 CG2 THR B 61 29.487 32.790 26.908 1.00 12.30 C +ATOM 1232 N PRO B 62 26.909 31.527 30.376 1.00 13.78 N +ATOM 1233 CA PRO B 62 25.634 31.254 31.062 1.00 13.34 C +ATOM 1234 C PRO B 62 24.409 31.312 30.156 1.00 11.31 C +ATOM 1235 O PRO B 62 23.344 30.828 30.562 1.00 11.06 O +ATOM 1236 CB PRO B 62 25.575 32.344 32.140 1.00 10.95 C +ATOM 1237 CG PRO B 62 26.999 32.636 32.435 1.00 13.68 C +ATOM 1238 CD PRO B 62 27.727 32.501 31.125 1.00 14.11 C +ATOM 1239 N THR B 63 24.518 31.880 28.954 1.00 11.61 N +ATOM 1240 CA THR B 63 23.381 31.998 28.054 1.00 10.93 C +ATOM 1241 C THR B 63 23.554 31.272 26.727 1.00 11.31 C +ATOM 1242 O THR B 63 22.571 31.143 25.988 1.00 12.29 O +ATOM 1243 CB THR B 63 23.077 33.478 27.765 1.00 12.71 C +ATOM 1244 OG1 THR B 63 24.191 34.080 27.095 1.00 13.66 O +ATOM 1245 CG2 THR B 63 22.797 34.230 29.062 1.00 9.08 C +ATOM 1246 N THR B 64 24.755 30.802 26.396 1.00 11.91 N +ATOM 1247 CA THR B 64 25.022 30.205 25.095 1.00 11.98 C +ATOM 1248 C THR B 64 25.809 28.913 25.254 1.00 10.88 C +ATOM 1249 O THR B 64 26.620 28.766 26.174 1.00 9.90 O +ATOM 1250 CB THR B 64 25.818 31.150 24.179 1.00 13.11 C +ATOM 1251 OG1 THR B 64 27.129 31.348 24.724 1.00 13.05 O +ATOM 1252 CG2 THR B 64 25.122 32.496 24.042 1.00 11.22 C +ATOM 1253 N VAL B 65 25.570 27.982 24.332 1.00 10.29 N +ATOM 1254 CA VAL B 65 26.333 26.746 24.240 1.00 10.46 C +ATOM 1255 C VAL B 65 26.872 26.619 22.823 1.00 10.39 C +ATOM 1256 O VAL B 65 26.281 27.128 21.866 1.00 11.30 O +ATOM 1257 CB VAL B 65 25.487 25.504 24.611 1.00 8.39 C +ATOM 1258 CG1 VAL B 65 24.859 25.674 25.984 1.00 8.64 C +ATOM 1259 CG2 VAL B 65 24.416 25.248 23.560 1.00 10.32 C +ATOM 1260 N ASP B 66 28.015 25.955 22.694 1.00 7.59 N +ATOM 1261 CA ASP B 66 28.540 25.584 21.389 1.00 9.76 C +ATOM 1262 C ASP B 66 27.991 24.221 21.000 1.00 11.35 C +ATOM 1263 O ASP B 66 27.816 23.345 21.851 1.00 11.32 O +ATOM 1264 CB ASP B 66 30.070 25.549 21.400 1.00 8.92 C +ATOM 1265 CG ASP B 66 30.684 26.930 21.505 1.00 16.51 C +ATOM 1266 OD1 ASP B 66 30.213 27.847 20.799 1.00 12.26 O +ATOM 1267 OD2 ASP B 66 31.631 27.100 22.301 1.00 18.01 O +ATOM 1268 N ILE B 67 27.713 24.046 19.711 1.00 10.12 N +ATOM 1269 CA ILE B 67 27.185 22.788 19.198 1.00 9.99 C +ATOM 1270 C ILE B 67 27.857 22.481 17.868 1.00 10.97 C +ATOM 1271 O ILE B 67 27.969 23.356 17.002 1.00 12.40 O +ATOM 1272 CB ILE B 67 25.650 22.825 19.045 1.00 12.14 C +ATOM 1273 CG1 ILE B 67 25.146 21.539 18.382 1.00 9.78 C +ATOM 1274 CG2 ILE B 67 25.208 24.065 18.273 1.00 9.86 C +ATOM 1275 CD1 ILE B 67 23.638 21.441 18.299 1.00 12.13 C +ATOM 1276 N THR B 68 28.331 21.247 17.720 1.00 11.25 N +ATOM 1277 CA THR B 68 28.850 20.737 16.461 1.00 10.94 C +ATOM 1278 C THR B 68 28.131 19.437 16.142 1.00 13.32 C +ATOM 1279 O THR B 68 27.832 18.650 17.045 1.00 11.43 O +ATOM 1280 CB THR B 68 30.364 20.498 16.521 1.00 12.10 C +ATOM 1281 OG1 THR B 68 30.649 19.475 17.482 1.00 12.98 O +ATOM 1282 CG2 THR B 68 31.090 21.773 16.920 1.00 13.86 C +ATOM 1283 N VAL B 69 27.837 19.223 14.862 1.00 9.43 N +ATOM 1284 CA VAL B 69 27.100 18.051 14.404 1.00 8.81 C +ATOM 1285 C VAL B 69 27.789 17.499 13.161 1.00 14.53 C +ATOM 1286 O VAL B 69 28.319 18.259 12.344 1.00 9.03 O +ATOM 1287 CB VAL B 69 25.623 18.391 14.104 1.00 11.36 C +ATOM 1288 CG1 VAL B 69 24.865 17.161 13.624 1.00 13.05 C +ATOM 1289 CG2 VAL B 69 24.945 18.986 15.330 1.00 16.39 C +ATOM 1290 N THR B 70 27.790 16.174 13.025 1.00 13.46 N +ATOM 1291 CA THR B 70 28.264 15.496 11.824 1.00 14.23 C +ATOM 1292 C THR B 70 27.116 14.690 11.231 1.00 8.56 C +ATOM 1293 O THR B 70 26.457 13.929 11.946 1.00 9.27 O +ATOM 1294 CB THR B 70 29.452 14.580 12.136 1.00 14.37 C +ATOM 1295 OG1 THR B 70 30.496 15.340 12.759 1.00 20.78 O +ATOM 1296 CG2 THR B 70 29.985 13.956 10.860 1.00 17.02 C +ATOM 1297 N TYR B 71 26.879 14.850 9.933 1.00 10.69 N +ATOM 1298 CA TYR B 71 25.749 14.216 9.266 1.00 13.07 C +ATOM 1299 C TYR B 71 26.182 12.966 8.506 1.00 14.83 C +ATOM 1300 O TYR B 71 27.366 12.751 8.233 1.00 12.26 O +ATOM 1301 CB TYR B 71 25.059 15.202 8.320 1.00 11.72 C +ATOM 1302 CG TYR B 71 24.392 16.344 9.047 1.00 12.40 C +ATOM 1303 CD1 TYR B 71 24.997 17.590 9.128 1.00 13.80 C +ATOM 1304 CD2 TYR B 71 23.163 16.169 9.672 1.00 10.14 C +ATOM 1305 CE1 TYR B 71 24.392 18.634 9.800 1.00 16.39 C +ATOM 1306 CE2 TYR B 71 22.551 17.206 10.347 1.00 12.01 C +ATOM 1307 CZ TYR B 71 23.171 18.436 10.409 1.00 15.89 C +ATOM 1308 OH TYR B 71 22.565 19.472 11.079 1.00 20.38 O +ATOM 1309 N GLU B 72 25.196 12.135 8.166 1.00 14.33 N +ATOM 1310 CA GLU B 72 25.471 10.846 7.539 1.00 20.55 C +ATOM 1311 C GLU B 72 25.926 10.970 6.090 1.00 16.58 C +ATOM 1312 O GLU B 72 26.303 9.958 5.490 1.00 20.78 O +ATOM 1313 CB GLU B 72 24.238 9.936 7.628 1.00 16.67 C +ATOM 1314 CG GLU B 72 23.623 9.869 9.029 1.00 27.44 C +ATOM 1315 CD GLU B 72 24.072 8.651 9.836 1.00 39.09 C +ATOM 1316 OE1 GLU B 72 23.219 7.823 10.223 1.00 43.33 O +ATOM 1317 OE2 GLU B 72 25.294 8.507 10.077 1.00 41.09 O +ATOM 1318 N ASP B 73 25.915 12.171 5.520 1.00 15.62 N +ATOM 1319 CA ASP B 73 26.532 12.422 4.225 1.00 16.95 C +ATOM 1320 C ASP B 73 27.986 12.868 4.352 1.00 18.60 C +ATOM 1321 O ASP B 73 28.606 13.230 3.345 1.00 19.75 O +ATOM 1322 CB ASP B 73 25.733 13.473 3.448 1.00 21.83 C +ATOM 1323 CG ASP B 73 25.901 14.871 4.011 1.00 22.40 C +ATOM 1324 OD1 ASP B 73 26.039 15.009 5.244 1.00 23.15 O +ATOM 1325 OD2 ASP B 73 25.895 15.835 3.215 1.00 32.56 O +ATOM 1326 N GLY B 74 28.538 12.845 5.565 1.00 15.33 N +ATOM 1327 CA GLY B 74 29.882 13.301 5.819 1.00 16.08 C +ATOM 1328 C GLY B 74 30.004 14.780 6.114 1.00 16.60 C +ATOM 1329 O GLY B 74 31.038 15.208 6.640 1.00 15.19 O +ATOM 1330 N SER B 75 28.986 15.570 5.785 1.00 15.39 N +ATOM 1331 CA SER B 75 29.031 16.998 6.051 1.00 14.20 C +ATOM 1332 C SER B 75 28.931 17.262 7.550 1.00 15.28 C +ATOM 1333 O SER B 75 28.442 16.436 8.326 1.00 14.03 O +ATOM 1334 CB SER B 75 27.900 17.720 5.317 1.00 15.49 C +ATOM 1335 OG SER B 75 26.638 17.390 5.872 1.00 16.67 O +ATOM 1336 N THR B 76 29.409 18.436 7.953 1.00 15.10 N +ATOM 1337 CA THR B 76 29.406 18.846 9.347 1.00 17.59 C +ATOM 1338 C THR B 76 28.763 20.221 9.471 1.00 18.78 C +ATOM 1339 O THR B 76 28.437 20.875 8.477 1.00 15.54 O +ATOM 1340 CB THR B 76 30.825 18.873 9.932 1.00 15.79 C +ATOM 1341 OG1 THR B 76 31.611 19.849 9.240 1.00 18.23 O +ATOM 1342 CG2 THR B 76 31.488 17.505 9.804 1.00 13.68 C +ATOM 1343 N ALA B 77 28.579 20.651 10.716 1.00 13.99 N +ATOM 1344 CA ALA B 77 28.034 21.970 10.999 1.00 14.61 C +ATOM 1345 C ALA B 77 28.504 22.402 12.380 1.00 16.20 C +ATOM 1346 O ALA B 77 28.643 21.571 13.282 1.00 11.84 O +ATOM 1347 CB ALA B 77 26.502 21.976 10.922 1.00 12.96 C +ATOM 1348 N THR B 78 28.753 23.700 12.530 1.00 14.56 N +ATOM 1349 CA THR B 78 29.202 24.286 13.784 1.00 14.33 C +ATOM 1350 C THR B 78 28.373 25.530 14.068 1.00 14.67 C +ATOM 1351 O THR B 78 28.097 26.321 13.161 1.00 13.94 O +ATOM 1352 CB THR B 78 30.696 24.648 13.732 1.00 16.32 C +ATOM 1353 OG1 THR B 78 31.476 23.460 13.543 1.00 16.87 O +ATOM 1354 CG2 THR B 78 31.138 25.335 15.021 1.00 19.24 C +ATOM 1355 N GLY B 79 27.969 25.697 15.324 1.00 11.75 N +ATOM 1356 CA GLY B 79 27.188 26.860 15.689 1.00 11.25 C +ATOM 1357 C GLY B 79 26.926 27.002 17.173 1.00 14.71 C +ATOM 1358 O GLY B 79 27.721 26.546 18.001 1.00 10.43 O +ATOM 1359 N GLN B 80 25.808 27.636 17.521 1.00 11.43 N +ATOM 1360 CA GLN B 80 25.477 27.919 18.908 1.00 10.18 C +ATOM 1361 C GLN B 80 23.976 27.811 19.126 1.00 11.15 C +ATOM 1362 O GLN B 80 23.178 28.076 18.223 1.00 10.28 O +ATOM 1363 CB GLN B 80 25.939 29.322 19.333 1.00 10.72 C +ATOM 1364 CG GLN B 80 27.440 29.484 19.487 1.00 12.26 C +ATOM 1365 CD GLN B 80 27.818 30.862 19.992 1.00 23.03 C +ATOM 1366 OE1 GLN B 80 27.070 31.824 19.822 1.00 30.43 O +ATOM 1367 NE2 GLN B 80 28.982 30.962 20.623 1.00 32.16 N +ATOM 1368 N LEU B 81 23.606 27.419 20.340 1.00 7.70 N +ATOM 1369 CA LEU B 81 22.247 27.558 20.840 1.00 9.33 C +ATOM 1370 C LEU B 81 22.240 28.623 21.928 1.00 9.36 C +ATOM 1371 O LEU B 81 23.151 28.678 22.759 1.00 8.45 O +ATOM 1372 CB LEU B 81 21.712 26.234 21.394 1.00 7.68 C +ATOM 1373 CG LEU B 81 21.772 25.014 20.473 1.00 9.97 C +ATOM 1374 CD1 LEU B 81 21.144 23.810 21.159 1.00 9.80 C +ATOM 1375 CD2 LEU B 81 21.091 25.299 19.141 1.00 9.08 C +ATOM 1376 N THR B 82 21.218 29.472 21.916 1.00 8.38 N +ATOM 1377 CA THR B 82 21.116 30.586 22.847 1.00 7.93 C +ATOM 1378 C THR B 82 19.806 30.499 23.615 1.00 11.56 C +ATOM 1379 O THR B 82 18.747 30.251 23.029 1.00 8.29 O +ATOM 1380 CB THR B 82 21.207 31.929 22.116 1.00 11.17 C +ATOM 1381 OG1 THR B 82 22.447 31.997 21.403 1.00 12.97 O +ATOM 1382 CG2 THR B 82 21.135 33.088 23.106 1.00 13.13 C +ATOM 1383 N VAL B 83 19.892 30.710 24.932 1.00 9.75 N +ATOM 1384 CA VAL B 83 18.719 30.635 25.792 1.00 8.57 C +ATOM 1385 C VAL B 83 17.666 31.636 25.335 1.00 13.31 C +ATOM 1386 O VAL B 83 17.981 32.745 24.881 1.00 10.45 O +ATOM 1387 CB VAL B 83 19.126 30.880 27.257 1.00 11.98 C +ATOM 1388 CG1 VAL B 83 19.708 32.276 27.426 1.00 13.31 C +ATOM 1389 CG2 VAL B 83 17.948 30.672 28.195 1.00 16.36 C +ATOM 1390 N ASP B 84 16.401 31.234 25.436 1.00 13.00 N +ATOM 1391 CA ASP B 84 15.283 32.125 25.154 1.00 9.93 C +ATOM 1392 C ASP B 84 14.253 31.999 26.269 1.00 10.68 C +ATOM 1393 O ASP B 84 14.032 32.945 27.032 1.00 9.76 O +ATOM 1394 CB ASP B 84 14.665 31.798 23.791 1.00 14.07 C +ATOM 1395 CG ASP B 84 13.759 32.902 23.272 1.00 20.39 C +ATOM 1396 OD1 ASP B 84 13.042 33.531 24.075 1.00 23.69 O +ATOM 1397 OD2 ASP B 84 13.763 33.139 22.046 1.00 38.77 O +ATOM 1398 N SER B 85 13.631 30.828 26.378 1.00 7.13 N +ATOM 1399 CA SER B 85 12.609 30.580 27.386 1.00 9.44 C +ATOM 1400 C SER B 85 12.825 29.186 27.965 1.00 9.37 C +ATOM 1401 O SER B 85 13.679 28.443 27.465 1.00 6.52 O +ATOM 1402 CB SER B 85 11.213 30.716 26.773 1.00 9.32 C +ATOM 1403 OG SER B 85 10.880 29.568 26.013 1.00 8.58 O +ATOM 1404 N PRO B 86 12.099 28.789 29.017 1.00 9.02 N +ATOM 1405 CA PRO B 86 12.217 27.402 29.497 1.00 13.04 C +ATOM 1406 C PRO B 86 11.840 26.360 28.456 1.00 10.40 C +ATOM 1407 O PRO B 86 12.177 25.184 28.638 1.00 11.19 O +ATOM 1408 CB PRO B 86 11.264 27.362 30.698 1.00 12.85 C +ATOM 1409 CG PRO B 86 11.229 28.766 31.183 1.00 10.01 C +ATOM 1410 CD PRO B 86 11.306 29.616 29.945 1.00 10.81 C +ATOM 1411 N THR B 87 11.167 26.745 27.372 1.00 9.80 N +ATOM 1412 CA THR B 87 10.781 25.797 26.335 1.00 11.77 C +ATOM 1413 C THR B 87 11.358 26.137 24.965 1.00 7.71 C +ATOM 1414 O THR B 87 10.922 25.552 23.968 1.00 12.83 O +ATOM 1415 CB THR B 87 9.253 25.697 26.243 1.00 12.85 C +ATOM 1416 OG1 THR B 87 8.700 26.983 25.933 1.00 12.46 O +ATOM 1417 CG2 THR B 87 8.665 25.198 27.557 1.00 12.29 C +ATOM 1418 N GLN B 88 12.329 27.046 24.877 1.00 6.62 N +ATOM 1419 CA GLN B 88 12.829 27.456 23.571 1.00 7.26 C +ATOM 1420 C GLN B 88 14.269 27.944 23.660 1.00 9.77 C +ATOM 1421 O GLN B 88 14.632 28.686 24.576 1.00 7.69 O +ATOM 1422 CB GLN B 88 11.949 28.556 22.962 1.00 12.33 C +ATOM 1423 CG GLN B 88 12.437 29.071 21.612 1.00 11.68 C +ATOM 1424 CD GLN B 88 11.393 29.903 20.886 1.00 19.34 C +ATOM 1425 OE1 GLN B 88 10.580 29.375 20.127 1.00 22.94 O +ATOM 1426 NE2 GLN B 88 11.414 31.212 21.116 1.00 20.32 N +ATOM 1427 N PHE B 89 15.079 27.518 22.693 1.00 8.08 N +ATOM 1428 CA PHE B 89 16.412 28.049 22.464 1.00 7.23 C +ATOM 1429 C PHE B 89 16.508 28.564 21.034 1.00 10.13 C +ATOM 1430 O PHE B 89 15.840 28.055 20.128 1.00 7.83 O +ATOM 1431 CB PHE B 89 17.497 26.986 22.696 1.00 5.71 C +ATOM 1432 CG PHE B 89 17.851 26.771 24.143 1.00 9.77 C +ATOM 1433 CD1 PHE B 89 17.001 26.074 24.986 1.00 8.72 C +ATOM 1434 CD2 PHE B 89 19.054 27.239 24.650 1.00 8.67 C +ATOM 1435 CE1 PHE B 89 17.335 25.867 26.315 1.00 12.52 C +ATOM 1436 CE2 PHE B 89 19.393 27.035 25.974 1.00 9.08 C +ATOM 1437 CZ PHE B 89 18.532 26.349 26.809 1.00 11.18 C +ATOM 1438 N LYS B 90 17.339 29.584 20.839 1.00 7.89 N +ATOM 1439 CA LYS B 90 17.673 30.042 19.499 1.00 12.37 C +ATOM 1440 C LYS B 90 18.656 29.077 18.848 1.00 11.02 C +ATOM 1441 O LYS B 90 19.531 28.519 19.513 1.00 12.22 O +ATOM 1442 CB LYS B 90 18.276 31.446 19.544 1.00 12.22 C +ATOM 1443 CG LYS B 90 17.358 32.533 19.020 1.00 22.71 C +ATOM 1444 CD LYS B 90 16.194 32.769 19.964 1.00 26.45 C +ATOM 1445 N PHE B 91 18.506 28.887 17.541 1.00 10.64 N +ATOM 1446 CA PHE B 91 19.352 27.996 16.758 1.00 9.65 C +ATOM 1447 C PHE B 91 20.158 28.812 15.757 1.00 11.01 C +ATOM 1448 O PHE B 91 19.614 29.686 15.077 1.00 14.50 O +ATOM 1449 CB PHE B 91 18.505 26.953 16.020 1.00 14.65 C +ATOM 1450 CG PHE B 91 19.307 25.876 15.334 1.00 14.60 C +ATOM 1451 CD1 PHE B 91 19.947 26.117 14.125 1.00 14.01 C +ATOM 1452 CD2 PHE B 91 19.392 24.610 15.887 1.00 16.19 C +ATOM 1453 CE1 PHE B 91 20.667 25.121 13.493 1.00 14.83 C +ATOM 1454 CE2 PHE B 91 20.112 23.611 15.260 1.00 12.08 C +ATOM 1455 CZ PHE B 91 20.748 23.867 14.062 1.00 16.72 C +ATOM 1456 N ASP B 92 21.453 28.507 15.656 1.00 11.59 N +ATOM 1457 CA ASP B 92 22.334 29.208 14.723 1.00 14.31 C +ATOM 1458 C ASP B 92 23.520 28.280 14.446 1.00 15.54 C +ATOM 1459 O ASP B 92 24.398 28.138 15.297 1.00 16.39 O +ATOM 1460 CB ASP B 92 22.787 30.543 15.299 1.00 14.75 C +ATOM 1461 CG ASP B 92 23.562 31.390 14.300 1.00 23.77 C +ATOM 1462 OD1 ASP B 92 24.072 30.844 13.299 1.00 23.71 O +ATOM 1463 OD2 ASP B 92 23.667 32.615 14.521 1.00 29.58 O +ATOM 1464 N MET B 93 23.529 27.664 13.263 1.00 14.47 N +ATOM 1465 CA MET B 93 24.603 26.759 12.871 1.00 12.25 C +ATOM 1466 C MET B 93 24.945 26.967 11.405 1.00 15.38 C +ATOM 1467 O MET B 93 24.053 27.100 10.563 1.00 15.97 O +ATOM 1468 CB MET B 93 24.227 25.287 13.100 1.00 13.32 C +ATOM 1469 CG MET B 93 24.086 24.888 14.560 1.00 14.93 C +ATOM 1470 SD MET B 93 24.004 23.099 14.770 1.00 12.31 S +ATOM 1471 CE MET B 93 25.708 22.644 14.469 1.00 11.15 C +ATOM 1472 N THR B 94 26.242 26.975 11.109 1.00 14.67 N +ATOM 1473 CA THR B 94 26.752 27.140 9.754 1.00 17.51 C +ATOM 1474 C THR B 94 27.257 25.795 9.249 1.00 15.47 C +ATOM 1475 O THR B 94 28.189 25.223 9.825 1.00 15.58 O +ATOM 1476 CB THR B 94 27.873 28.180 9.716 1.00 15.73 C +ATOM 1477 OG1 THR B 94 27.373 29.441 10.178 1.00 16.31 O +ATOM 1478 CG2 THR B 94 28.412 28.335 8.300 1.00 14.13 C +ATOM 1479 N ALA B 95 26.645 25.295 8.178 1.00 12.86 N +ATOM 1480 CA ALA B 95 27.075 24.039 7.587 1.00 16.83 C +ATOM 1481 C ALA B 95 28.463 24.182 6.965 1.00 20.86 C +ATOM 1482 O ALA B 95 28.947 25.286 6.701 1.00 20.31 O +ATOM 1483 CB ALA B 95 26.071 23.569 6.535 1.00 19.83 C +ATOM 1484 N SER B 96 29.104 23.034 6.725 1.00 19.54 N +ATOM 1485 CA SER B 96 30.470 23.031 6.213 1.00 19.78 C +ATOM 1486 C SER B 96 30.578 23.657 4.828 1.00 25.67 C +ATOM 1487 O SER B 96 31.671 24.083 4.438 1.00 21.47 O +ATOM 1488 CB SER B 96 31.020 21.602 6.187 1.00 16.99 C +ATOM 1489 OG SER B 96 30.115 20.714 5.555 1.00 21.61 O +ATOM 1490 N ASP B 97 29.477 23.726 4.080 1.00 23.23 N +ATOM 1491 CA ASP B 97 29.469 24.381 2.778 1.00 23.09 C +ATOM 1492 C ASP B 97 29.287 25.891 2.878 1.00 27.85 C +ATOM 1493 O ASP B 97 29.117 26.550 1.848 1.00 27.13 O +ATOM 1494 CB ASP B 97 28.371 23.782 1.891 1.00 27.36 C +ATOM 1495 CG ASP B 97 26.974 24.149 2.358 1.00 34.02 C +ATOM 1496 OD1 ASP B 97 26.428 23.440 3.228 1.00 43.31 O +ATOM 1497 OD2 ASP B 97 26.420 25.146 1.849 1.00 39.24 O +ATOM 1498 N GLY B 98 29.314 26.450 4.088 1.00 25.45 N +ATOM 1499 CA GLY B 98 29.179 27.873 4.288 1.00 20.83 C +ATOM 1500 C GLY B 98 27.768 28.357 4.551 1.00 21.61 C +ATOM 1501 O GLY B 98 27.596 29.485 5.024 1.00 18.27 O +ATOM 1502 N THR B 99 26.755 27.545 4.260 1.00 20.88 N +ATOM 1503 CA THR B 99 25.375 27.975 4.437 1.00 17.16 C +ATOM 1504 C THR B 99 25.026 28.019 5.921 1.00 21.10 C +ATOM 1505 O THR B 99 25.237 27.044 6.651 1.00 20.28 O +ATOM 1506 CB THR B 99 24.424 27.032 3.702 1.00 22.30 C +ATOM 1507 OG1 THR B 99 24.629 27.157 2.292 1.00 33.71 O +ATOM 1508 CG2 THR B 99 22.980 27.386 4.013 1.00 26.83 C +ATOM 1509 N ARG B 100 24.489 29.152 6.366 1.00 17.53 N +ATOM 1510 CA ARG B 100 24.085 29.336 7.752 1.00 18.15 C +ATOM 1511 C ARG B 100 22.584 29.120 7.891 1.00 17.62 C +ATOM 1512 O ARG B 100 21.800 29.671 7.114 1.00 18.68 O +ATOM 1513 CB ARG B 100 24.460 30.731 8.249 1.00 19.45 C +ATOM 1514 CG ARG B 100 23.591 31.196 9.400 1.00 25.05 C +ATOM 1515 CD ARG B 100 24.379 31.978 10.423 1.00 28.08 C +ATOM 1516 NE ARG B 100 24.598 33.361 10.024 1.00 34.76 N +ATOM 1517 CZ ARG B 100 25.011 34.310 10.855 1.00 46.63 C +ATOM 1518 NH1 ARG B 100 25.241 34.019 12.129 1.00 44.96 N +ATOM 1519 NH2 ARG B 100 25.187 35.549 10.418 1.00 49.38 N +ATOM 1520 N PHE B 101 22.192 28.324 8.884 1.00 19.25 N +ATOM 1521 CA PHE B 101 20.792 28.069 9.199 1.00 16.36 C +ATOM 1522 C PHE B 101 20.465 28.654 10.566 1.00 19.63 C +ATOM 1523 O PHE B 101 21.181 28.401 11.541 1.00 13.47 O +ATOM 1524 CB PHE B 101 20.483 26.570 9.194 1.00 17.36 C +ATOM 1525 CG PHE B 101 20.672 25.909 7.860 1.00 22.65 C +ATOM 1526 CD1 PHE B 101 21.901 25.382 7.499 1.00 18.75 C +ATOM 1527 CD2 PHE B 101 19.614 25.804 6.970 1.00 17.16 C +ATOM 1528 CE1 PHE B 101 22.075 24.765 6.270 1.00 20.13 C +ATOM 1529 CE2 PHE B 101 19.781 25.191 5.741 1.00 18.63 C +ATOM 1530 CZ PHE B 101 21.013 24.671 5.391 1.00 22.15 C +ATOM 1531 N THR B 102 19.380 29.421 10.638 1.00 15.25 N +ATOM 1532 CA THR B 102 18.926 30.005 11.890 1.00 13.01 C +ATOM 1533 C THR B 102 17.466 29.645 12.122 1.00 15.14 C +ATOM 1534 O THR B 102 16.686 29.502 11.177 1.00 15.81 O +ATOM 1535 CB THR B 102 19.094 31.529 11.902 1.00 14.02 C +ATOM 1536 OG1 THR B 102 18.275 32.109 10.880 1.00 20.44 O +ATOM 1537 CG2 THR B 102 20.546 31.908 11.657 1.00 16.72 C +ATOM 1538 N GLY B 103 17.106 29.502 13.395 1.00 10.97 N +ATOM 1539 CA GLY B 103 15.750 29.156 13.769 1.00 11.67 C +ATOM 1540 C GLY B 103 15.592 28.917 15.256 1.00 12.74 C +ATOM 1541 O GLY B 103 16.258 29.565 16.070 1.00 11.63 O +ATOM 1542 N THR B 104 14.718 27.983 15.626 1.00 7.51 N +ATOM 1543 CA THR B 104 14.426 27.709 17.025 1.00 9.54 C +ATOM 1544 C THR B 104 14.365 26.208 17.262 1.00 12.88 C +ATOM 1545 O THR B 104 14.095 25.421 16.351 1.00 9.52 O +ATOM 1546 CB THR B 104 13.092 28.327 17.466 1.00 12.84 C +ATOM 1547 OG1 THR B 104 12.044 27.856 16.608 1.00 8.83 O +ATOM 1548 CG2 THR B 104 13.149 29.843 17.415 1.00 12.01 C +ATOM 1549 N VAL B 105 14.613 25.822 18.511 1.00 7.33 N +ATOM 1550 CA VAL B 105 14.297 24.490 19.008 1.00 7.72 C +ATOM 1551 C VAL B 105 13.327 24.656 20.171 1.00 10.07 C +ATOM 1552 O VAL B 105 13.553 25.481 21.064 1.00 7.72 O +ATOM 1553 CB VAL B 105 15.558 23.708 19.425 1.00 10.57 C +ATOM 1554 CG1 VAL B 105 16.372 23.334 18.196 1.00 6.95 C +ATOM 1555 CG2 VAL B 105 16.408 24.514 20.391 1.00 7.07 C +ATOM 1556 N GLN B 106 12.235 23.898 20.140 1.00 5.20 N +ATOM 1557 CA GLN B 106 11.153 24.033 21.104 1.00 8.63 C +ATOM 1558 C GLN B 106 10.961 22.711 21.829 1.00 8.72 C +ATOM 1559 O GLN B 106 10.884 21.655 21.192 1.00 5.84 O +ATOM 1560 CB GLN B 106 9.858 24.471 20.413 1.00 12.25 C +ATOM 1561 CG GLN B 106 9.957 25.841 19.752 1.00 11.89 C +ATOM 1562 CD GLN B 106 8.750 26.177 18.894 1.00 20.49 C +ATOM 1563 OE1 GLN B 106 7.822 25.378 18.765 1.00 20.92 O +ATOM 1564 NE2 GLN B 106 8.760 27.366 18.300 1.00 15.23 N +ATOM 1565 N ARG B 107 10.887 22.776 23.157 1.00 7.81 N +ATOM 1566 CA ARG B 107 10.835 21.570 23.973 1.00 11.46 C +ATOM 1567 C ARG B 107 9.553 20.792 23.704 1.00 9.71 C +ATOM 1568 O ARG B 107 8.457 21.360 23.691 1.00 10.83 O +ATOM 1569 CB ARG B 107 10.929 21.939 25.454 1.00 10.67 C +ATOM 1570 CG ARG B 107 11.214 20.766 26.377 1.00 17.73 C +ATOM 1571 CD ARG B 107 11.152 21.190 27.837 1.00 19.17 C +ATOM 1572 NE ARG B 107 12.084 22.272 28.145 1.00 12.82 N +ATOM 1573 CZ ARG B 107 13.328 22.086 28.576 1.00 22.48 C +ATOM 1574 NH1 ARG B 107 13.794 20.856 28.748 1.00 21.08 N +ATOM 1575 NH2 ARG B 107 14.107 23.128 28.833 1.00 20.73 N +ATOM 1576 N GLN B 108 9.694 19.488 23.489 1.00 10.08 N +ATOM 1577 CA GLN B 108 8.562 18.607 23.252 1.00 13.67 C +ATOM 1578 C GLN B 108 8.202 17.846 24.522 1.00 20.43 C +ATOM 1579 O GLN B 108 9.043 17.624 25.397 1.00 19.13 O +ATOM 1580 CB GLN B 108 8.862 17.618 22.123 1.00 14.07 C +ATOM 1581 CG GLN B 108 8.849 18.238 20.733 1.00 15.23 C +ATOM 1582 CD GLN B 108 8.985 17.204 19.632 1.00 13.77 C +ATOM 1583 OE1 GLN B 108 9.778 16.267 19.735 1.00 11.42 O +ATOM 1584 NE2 GLN B 108 8.201 17.364 18.573 1.00 12.88 N +ATOM 1585 N SER B 109 6.937 17.446 24.611 1.00 19.96 N +ATOM 1586 CA SER B 109 6.452 16.676 25.751 1.00 27.10 C +ATOM 1587 C SER B 109 6.662 15.182 25.528 1.00 22.89 C +ATOM 1588 O SER B 109 6.815 14.730 24.391 1.00 28.93 O +ATOM 1589 CB SER B 109 4.972 16.968 26.005 1.00 26.25 C +ATOM 1590 OG SER B 109 4.188 16.643 24.870 1.00 27.11 O +TER 1591 SER B 109 +HETATM 1592 S SO4 A 201 16.927 2.902 10.983 1.00 42.62 S +HETATM 1593 O1 SO4 A 201 17.781 1.920 10.321 1.00 41.64 O +HETATM 1594 O2 SO4 A 201 15.951 3.431 10.035 1.00 29.68 O +HETATM 1595 O3 SO4 A 201 16.219 2.266 12.092 1.00 34.74 O +HETATM 1596 O4 SO4 A 201 17.762 3.991 11.482 1.00 39.71 O +HETATM 1597 S SO4 B 201 4.468 19.085 21.720 1.00 33.95 S +HETATM 1598 O1 SO4 B 201 4.981 19.666 20.483 1.00 30.66 O +HETATM 1599 O2 SO4 B 201 3.207 18.399 21.449 1.00 40.46 O +HETATM 1600 O3 SO4 B 201 5.434 18.125 22.245 1.00 25.34 O +HETATM 1601 O4 SO4 B 201 4.248 20.148 22.697 1.00 27.36 O +HETATM 1602 S SO4 B 202 33.836 16.038 27.704 1.00 49.62 S +HETATM 1603 O1 SO4 B 202 34.520 16.883 26.728 1.00 36.65 O +HETATM 1604 O2 SO4 B 202 32.451 15.826 27.287 1.00 23.33 O +HETATM 1605 O3 SO4 B 202 34.517 14.749 27.798 1.00 41.38 O +HETATM 1606 O4 SO4 B 202 33.863 16.694 29.008 1.00 36.69 O +HETATM 1607 O HOH A 301 14.754 0.699 13.027 1.00 29.17 O +HETATM 1608 O HOH A 302 7.120 2.908 20.870 1.00 24.24 O +HETATM 1609 O HOH A 303 6.997 -6.758 20.185 1.00 28.96 O +HETATM 1610 O HOH A 304 6.365 -4.746 22.340 1.00 21.77 O +HETATM 1611 O HOH A 305 6.156 13.212 -3.579 1.00 23.56 O +HETATM 1612 O HOH A 306 22.191 0.400 23.079 1.00 29.49 O +HETATM 1613 O HOH A 307 10.658 -4.564 15.955 1.00 24.92 O +HETATM 1614 O HOH A 308 -9.525 16.908 6.899 1.00 19.43 O +HETATM 1615 O HOH A 309 12.730 -4.369 3.646 1.00 29.04 O +HETATM 1616 O HOH A 310 -12.488 9.527 11.438 1.00 16.70 O +HETATM 1617 O HOH A 311 -0.911 13.598 -3.221 1.00 22.24 O +HETATM 1618 O HOH A 312 2.767 14.378 22.049 1.00 11.31 O +HETATM 1619 O HOH A 313 5.768 -9.166 7.669 1.00 26.05 O +HETATM 1620 O HOH A 314 -6.930 17.333 18.033 1.00 15.64 O +HETATM 1621 O HOH A 315 -8.270 11.585 -2.785 1.00 21.76 O +HETATM 1622 O HOH A 316 7.883 -2.698 22.797 1.00 11.56 O +HETATM 1623 O HOH A 317 -1.251 -1.983 12.873 1.00 16.32 O +HETATM 1624 O HOH A 318 8.796 4.876 13.568 1.00 23.58 O +HETATM 1625 O HOH A 319 12.748 13.692 13.530 1.00 7.44 O +HETATM 1626 O HOH A 320 -2.185 15.803 -1.752 1.00 16.65 O +HETATM 1627 O HOH A 321 19.720 -0.505 21.743 1.00 24.04 O +HETATM 1628 O HOH A 322 -7.956 20.388 16.072 1.00 18.93 O +HETATM 1629 O HOH A 323 -1.570 20.291 15.855 1.00 28.19 O +HETATM 1630 O HOH A 324 10.331 -5.820 8.788 1.00 28.44 O +HETATM 1631 O HOH A 325 -2.245 -1.119 6.021 1.00 20.23 O +HETATM 1632 O HOH A 326 18.173 7.552 11.100 1.00 24.75 O +HETATM 1633 O HOH A 327 8.378 7.911 -0.022 1.00 22.64 O +HETATM 1634 O HOH A 328 -4.956 4.896 -5.030 1.00 32.35 O +HETATM 1635 O HOH A 329 11.217 8.789 20.659 1.00 9.98 O +HETATM 1636 O HOH A 330 14.642 8.759 22.368 1.00 20.08 O +HETATM 1637 O HOH A 331 19.696 -4.419 8.498 1.00 14.72 O +HETATM 1638 O HOH A 332 0.185 -0.581 20.810 1.00 22.81 O +HETATM 1639 O HOH A 333 10.164 13.139 9.213 1.00 9.55 O +HETATM 1640 O HOH A 334 -4.143 -5.457 16.342 1.00 41.54 O +HETATM 1641 O HOH A 335 -2.334 6.885 -7.584 1.00 22.30 O +HETATM 1642 O HOH A 336 1.172 13.123 18.283 1.00 15.39 O +HETATM 1643 O HOH A 337 -13.535 2.524 0.633 1.00 24.47 O +HETATM 1644 O HOH A 338 -5.031 -2.900 14.318 1.00 32.82 O +HETATM 1645 O HOH A 339 1.973 7.419 22.838 1.00 19.28 O +HETATM 1646 O HOH A 340 5.746 16.232 -4.222 1.00 26.53 O +HETATM 1647 O HOH A 341 -5.514 4.401 12.250 1.00 16.45 O +HETATM 1648 O HOH A 342 -0.904 -3.500 10.216 1.00 29.49 O +HETATM 1649 O HOH A 343 -8.936 18.818 4.213 1.00 24.94 O +HETATM 1650 O HOH A 344 -4.854 5.507 -7.715 1.00 32.92 O +HETATM 1651 O HOH A 345 -11.158 12.206 2.104 1.00 22.69 O +HETATM 1652 O HOH A 346 -13.465 6.718 10.453 1.00 20.25 O +HETATM 1653 O HOH A 347 -1.349 -6.154 14.240 1.00 33.18 O +HETATM 1654 O HOH A 348 7.944 -0.656 28.337 1.00 12.87 O +HETATM 1655 O HOH A 349 7.852 9.299 -5.178 1.00 26.18 O +HETATM 1656 O HOH A 350 11.423 7.439 23.241 1.00 19.90 O +HETATM 1657 O HOH A 351 10.182 5.737 26.271 1.00 18.16 O +HETATM 1658 O HOH A 352 11.993 2.073 20.635 1.00 26.47 O +HETATM 1659 O HOH A 353 8.749 4.075 27.163 1.00 16.92 O +HETATM 1660 O HOH A 354 9.891 -6.379 12.520 1.00 22.79 O +HETATM 1661 O HOH A 355 0.339 2.293 2.060 1.00 17.19 O +HETATM 1662 O HOH A 356 -6.983 -0.779 1.184 1.00 29.97 O +HETATM 1663 O HOH A 357 5.254 -4.431 29.433 1.00 27.27 O +HETATM 1664 O HOH A 358 1.969 6.495 -6.747 1.00 31.29 O +HETATM 1665 O HOH A 359 -7.513 20.558 8.833 1.00 29.25 O +HETATM 1666 O HOH A 360 3.988 -4.160 20.613 1.00 21.12 O +HETATM 1667 O HOH A 361 3.123 6.227 26.845 1.00 28.54 O +HETATM 1668 O HOH A 362 6.252 1.526 30.143 1.00 20.82 O +HETATM 1669 O HOH A 363 7.134 1.038 13.004 1.00 25.67 O +HETATM 1670 O HOH A 364 -0.504 5.743 22.787 1.00 23.46 O +HETATM 1671 O HOH A 365 1.079 12.446 -10.342 1.00 25.64 O +HETATM 1672 O HOH A 366 5.765 21.804 7.400 1.00 23.89 O +HETATM 1673 O HOH A 367 4.801 18.554 2.457 1.00 23.54 O +HETATM 1674 O HOH A 368 14.664 12.690 18.444 1.00 16.66 O +HETATM 1675 O HOH A 369 2.741 18.936 17.053 1.00 23.23 O +HETATM 1676 O HOH A 370 7.994 19.188 13.152 1.00 26.96 O +HETATM 1677 O HOH A 371 8.084 20.537 5.629 1.00 21.59 O +HETATM 1678 O HOH A 372 2.414 -6.387 20.122 1.00 23.34 O +HETATM 1679 O HOH A 373 -5.026 17.446 19.296 1.00 25.69 O +HETATM 1680 O HOH A 374 -7.290 -3.573 19.643 1.00 43.70 O +HETATM 1681 O HOH A 375 14.481 0.921 21.598 1.00 23.52 O +HETATM 1682 O HOH A 376 11.843 -6.790 4.527 1.00 34.30 O +HETATM 1683 O HOH A 377 1.632 -0.986 28.554 1.00 26.00 O +HETATM 1684 O HOH A 378 4.425 21.283 5.712 1.00 32.07 O +HETATM 1685 O HOH A 379 -7.199 20.708 5.099 1.00 30.56 O +HETATM 1686 O HOH A 380 13.232 -1.209 15.764 1.00 25.83 O +HETATM 1687 O HOH A 381 9.395 -3.028 27.511 1.00 12.04 O +HETATM 1688 O HOH A 382 8.046 -4.987 28.744 1.00 14.23 O +HETATM 1689 O HOH A 383 6.971 9.103 28.946 1.00 33.57 O +HETATM 1690 O HOH A 384 -14.534 5.015 -0.061 1.00 19.84 O +HETATM 1691 O HOH A 385 19.856 5.764 7.993 1.00 34.58 O +HETATM 1692 O HOH A 386 -6.748 3.587 14.896 1.00 23.82 O +HETATM 1693 O HOH A 387 4.926 -9.788 28.834 1.00 32.51 O +HETATM 1694 O HOH A 388 2.069 1.504 29.760 1.00 29.54 O +HETATM 1695 O HOH A 389 -2.624 7.741 22.239 1.00 25.11 O +HETATM 1696 O HOH A 390 -6.570 -5.981 15.074 1.00 36.08 O +HETATM 1697 O HOH A 391 7.192 6.235 29.096 1.00 33.62 O +HETATM 1698 O HOH A 392 -16.906 4.993 1.352 1.00 26.79 O +HETATM 1699 O HOH B 301 33.257 18.042 30.655 1.00 13.03 O +HETATM 1700 O HOH B 302 6.323 19.932 18.723 1.00 23.47 O +HETATM 1701 O HOH B 303 33.634 19.364 8.145 1.00 27.12 O +HETATM 1702 O HOH B 304 15.996 28.619 26.796 1.00 15.84 O +HETATM 1703 O HOH B 305 15.076 25.916 28.641 1.00 23.46 O +HETATM 1704 O HOH B 306 30.637 16.999 17.328 1.00 18.46 O +HETATM 1705 O HOH B 307 9.179 14.371 21.256 1.00 16.38 O +HETATM 1706 O HOH B 308 12.140 28.257 9.977 1.00 25.57 O +HETATM 1707 O HOH B 309 9.213 14.003 24.014 1.00 24.77 O +HETATM 1708 O HOH B 310 29.340 10.645 25.065 1.00 27.84 O +HETATM 1709 O HOH B 311 15.770 18.619 30.867 1.00 16.70 O +HETATM 1710 O HOH B 312 27.180 12.505 20.378 1.00 20.37 O +HETATM 1711 O HOH B 313 8.896 30.365 24.564 1.00 10.43 O +HETATM 1712 O HOH B 314 25.646 10.890 27.150 1.00 12.46 O +HETATM 1713 O HOH B 315 7.646 23.895 12.968 1.00 26.81 O +HETATM 1714 O HOH B 316 33.621 20.095 24.625 1.00 19.84 O +HETATM 1715 O HOH B 317 11.080 24.894 16.723 1.00 14.04 O +HETATM 1716 O HOH B 318 33.535 28.800 21.600 1.00 31.51 O +HETATM 1717 O HOH B 319 22.390 30.723 19.078 1.00 15.61 O +HETATM 1718 O HOH B 320 30.564 21.005 21.562 1.00 15.34 O +HETATM 1719 O HOH B 321 11.423 21.980 5.490 1.00 14.22 O +HETATM 1720 O HOH B 322 1.864 17.897 19.210 1.00 26.53 O +HETATM 1721 O HOH B 323 23.067 29.456 32.827 1.00 10.62 O +HETATM 1722 O HOH B 324 24.940 16.812 31.008 1.00 9.68 O +HETATM 1723 O HOH B 325 9.190 17.956 28.066 1.00 28.89 O +HETATM 1724 O HOH B 326 32.188 19.952 33.450 1.00 12.66 O +HETATM 1725 O HOH B 327 14.965 22.119 2.580 1.00 20.47 O +HETATM 1726 O HOH B 328 18.506 10.158 7.710 1.00 26.63 O +HETATM 1727 O HOH B 329 27.053 10.842 31.338 1.00 8.43 O +HETATM 1728 O HOH B 330 24.096 34.177 21.417 1.00 20.85 O +HETATM 1729 O HOH B 331 30.909 25.088 9.574 1.00 25.23 O +HETATM 1730 O HOH B 332 23.372 21.957 11.891 1.00 23.82 O +HETATM 1731 O HOH B 333 26.163 20.192 7.115 1.00 20.35 O +HETATM 1732 O HOH B 334 33.767 21.376 29.306 1.00 19.78 O +HETATM 1733 O HOH B 335 23.559 9.710 21.266 1.00 32.76 O +HETATM 1734 O HOH B 336 13.086 25.137 1.762 1.00 20.30 O +HETATM 1735 O HOH B 337 29.886 16.076 15.364 1.00 20.42 O +HETATM 1736 O HOH B 338 21.434 12.208 21.470 1.00 19.49 O +HETATM 1737 O HOH B 339 30.503 26.470 18.049 1.00 17.07 O +HETATM 1738 O HOH B 340 16.050 34.729 27.741 1.00 16.77 O +HETATM 1739 O HOH B 341 26.657 29.585 12.866 1.00 16.74 O +HETATM 1740 O HOH B 342 8.019 28.921 27.819 1.00 18.85 O +HETATM 1741 O HOH B 343 11.719 16.536 25.936 1.00 14.44 O +HETATM 1742 O HOH B 344 12.773 18.274 28.241 1.00 20.35 O +HETATM 1743 O HOH B 345 12.252 29.082 13.413 1.00 18.68 O +HETATM 1744 O HOH B 346 20.516 28.271 0.983 1.00 20.33 O +HETATM 1745 O HOH B 347 14.026 13.187 25.658 1.00 20.80 O +HETATM 1746 O HOH B 348 15.121 26.588 38.332 1.00 27.84 O +HETATM 1747 O HOH B 349 10.627 19.569 6.694 1.00 13.52 O +HETATM 1748 O HOH B 350 26.987 35.136 26.249 1.00 30.18 O +HETATM 1749 O HOH B 351 15.612 32.319 15.608 1.00 23.92 O +HETATM 1750 O HOH B 352 9.575 23.428 4.576 1.00 19.82 O +HETATM 1751 O HOH B 353 22.235 31.578 5.009 1.00 27.30 O +HETATM 1752 O HOH B 354 8.317 15.940 16.061 1.00 12.23 O +HETATM 1753 O HOH B 355 12.066 35.499 22.187 1.00 26.77 O +HETATM 1754 O HOH B 356 12.097 11.080 18.492 1.00 14.59 O +HETATM 1755 O HOH B 357 24.647 11.652 19.918 1.00 22.50 O +HETATM 1756 O HOH B 358 31.304 22.428 10.563 1.00 19.69 O +HETATM 1757 O HOH B 359 16.421 13.292 16.977 1.00 9.35 O +HETATM 1758 O HOH B 360 25.629 21.161 35.240 1.00 21.64 O +HETATM 1759 O HOH B 361 19.359 21.411 9.515 1.00 27.21 O +HETATM 1760 O HOH B 362 21.465 6.834 22.382 1.00 26.20 O +HETATM 1761 O HOH B 363 9.545 17.835 14.122 1.00 16.39 O +HETATM 1762 O HOH B 364 17.634 12.454 26.604 1.00 19.37 O +HETATM 1763 O HOH B 365 24.041 33.124 17.429 1.00 28.71 O +HETATM 1764 O HOH B 366 17.882 9.285 25.751 1.00 28.84 O +HETATM 1765 O HOH B 367 5.773 22.765 9.710 1.00 31.15 O +HETATM 1766 O HOH B 368 12.883 11.440 21.278 1.00 26.73 O +HETATM 1767 O HOH B 369 7.961 26.667 23.012 1.00 18.45 O +HETATM 1768 O HOH B 370 34.316 23.110 14.558 1.00 26.61 O +HETATM 1769 O HOH B 371 5.130 26.806 18.784 1.00 32.93 O +HETATM 1770 O HOH B 372 34.035 11.245 25.798 1.00 36.25 O +HETATM 1771 O HOH B 373 32.423 27.021 3.938 1.00 25.18 O +HETATM 1772 O HOH B 374 8.314 28.877 22.144 1.00 19.90 O +HETATM 1773 O HOH B 375 16.860 17.890 -0.623 1.00 28.34 O +HETATM 1774 O HOH B 376 22.298 12.809 6.824 1.00 16.53 O +HETATM 1775 O HOH B 377 20.300 6.665 10.379 1.00 31.80 O +HETATM 1776 O HOH B 378 14.317 33.427 1.650 1.00 29.19 O +HETATM 1777 O HOH B 379 26.333 35.043 29.220 1.00 16.09 O +HETATM 1778 O HOH B 380 10.186 32.781 18.619 1.00 33.42 O +HETATM 1779 O HOH B 381 13.583 30.327 11.047 1.00 19.27 O +HETATM 1780 O HOH B 382 34.061 13.394 23.026 1.00 35.27 O +HETATM 1781 O HOH B 383 32.430 28.364 30.631 1.00 33.30 O +HETATM 1782 O HOH B 384 10.719 28.474 3.099 1.00 32.67 O +HETATM 1783 O HOH B 385 16.039 8.337 24.671 1.00 24.33 O +HETATM 1784 O HOH B 386 33.717 12.793 30.377 1.00 26.81 O +HETATM 1785 O HOH B 387 31.979 26.725 7.056 1.00 26.92 O +HETATM 1786 O HOH B 388 34.932 20.232 27.087 1.00 26.19 O +HETATM 1787 O HOH B 389 9.654 32.973 24.685 1.00 17.56 O +HETATM 1788 O HOH B 390 15.409 36.054 23.472 1.00 20.88 O +HETATM 1789 O HOH B 391 21.320 34.470 9.190 1.00 30.12 O +HETATM 1790 O HOH B 392 13.744 20.415 32.320 1.00 30.95 O +HETATM 1791 O HOH B 393 32.438 22.991 21.078 1.00 28.88 O +HETATM 1792 O HOH B 394 13.937 25.186 31.951 1.00 30.33 O +HETATM 1793 O HOH B 395 22.252 15.085 5.371 1.00 23.63 O +HETATM 1794 O HOH B 396 32.213 25.897 31.105 1.00 33.49 O +HETATM 1795 O HOH B 397 11.979 14.234 26.836 1.00 31.66 O +HETATM 1796 O HOH B 398 1.527 15.243 20.040 1.00 26.33 O +HETATM 1797 O HOH B 399 14.146 27.795 33.071 1.00 12.83 O +HETATM 1798 O HOH B 400 27.846 28.534 32.776 1.00 22.52 O +HETATM 1799 O HOH B 401 7.347 21.187 11.820 1.00 25.77 O +HETATM 1800 O HOH B 402 10.223 25.645 2.783 1.00 19.78 O +HETATM 1801 O HOH B 403 12.667 11.512 26.500 1.00 37.05 O +HETATM 1802 O HOH B 404 16.522 36.628 25.832 1.00 18.57 O +HETATM 1803 O HOH B 405 9.506 35.097 20.711 1.00 23.13 O +HETATM 1804 O HOH B 406 21.823 21.231 3.680 1.00 30.62 O +HETATM 1805 O HOH B 407 29.799 9.215 27.473 1.00 17.14 O +HETATM 1806 O HOH B 408 30.657 32.611 32.802 1.00 24.40 O +HETATM 1807 O HOH B 409 32.130 27.411 10.838 1.00 32.53 O +HETATM 1808 O HOH B 410 35.886 22.568 30.300 1.00 34.31 O +HETATM 1809 O HOH B 411 35.184 34.863 21.285 1.00 35.33 O +HETATM 1810 O HOH B 412 13.317 33.097 17.297 1.00 32.69 O +HETATM 1811 O HOH B 413 7.186 27.210 30.419 1.00 24.27 O +HETATM 1812 O HOH B 414 32.568 9.476 28.167 1.00 23.09 O +HETATM 1813 O HOH B 415 34.728 28.994 19.040 1.00 39.39 O +HETATM 1814 O HOH B 416 29.932 26.304 33.114 1.00 27.73 O +CONECT 1592 1593 1594 1595 1596 +CONECT 1593 1592 +CONECT 1594 1592 +CONECT 1595 1592 +CONECT 1596 1592 +CONECT 1597 1598 1599 1600 1601 +CONECT 1598 1597 +CONECT 1599 1597 +CONECT 1600 1597 +CONECT 1601 1597 +CONECT 1602 1603 1604 1605 1606 +CONECT 1603 1602 +CONECT 1604 1602 +CONECT 1605 1602 +CONECT 1606 1602 +MASTER 271 0 3 2 18 0 6 6 1812 2 15 18 +END diff --git a/openfe/tests/protocols/restraints/test_geometry_utils.py b/openfe/tests/protocols/restraints/test_geometry_utils.py index 2620f67ec..8fe300f68 100644 --- a/openfe/tests/protocols/restraints/test_geometry_utils.py +++ b/openfe/tests/protocols/restraints/test_geometry_utils.py @@ -57,14 +57,6 @@ def eg5_protein_ligand_universe(eg5_protein_pdb, eg5_ligands): }, retry_if_failed=5, ) -pdb_data = pooch.create( - path=POOCH_CACHE, - base_url="https://files.rcsb.org/download/", - registry={ - "6CZJ.pdb": "sha256:94ab621b420bd10016c54c5c09a16b935313203eb71dfbf56b5e50b2d1940622" - }, - retry_if_failed=5, -) @pytest.fixture @@ -82,9 +74,9 @@ def t4_lysozyme_trajectory_universe(): @pytest.fixture def beta_barrel_universe(): - pdb_data.fetch("6CZJ.pdb") - file_path = pathlib.Path(pooch.os_cache("openfe") / "6CZJ.pdb") - return mda.Universe(file_path) + with resources.as_file(resources.files("openfe.tests.data")) as d: + beta_barrel_universe = mda.Universe(str(d / "6CZJ.pdb")) + return beta_barrel_universe def test_mda_selection_none_error(eg5_pdb_universe):