From 45c3a843472ca6368478d44d4e5aed386263be1f Mon Sep 17 00:00:00 2001 From: peastman Date: Fri, 5 Jul 2024 18:48:05 -0700 Subject: [PATCH 1/5] Can add hydrogens to nonstandard residues --- pdbfixer/pdbfixer.py | 101 +- pdbfixer/tests/data/1BHL.pdb | 1523 ++++++++++++++++++++++++++ pdbfixer/tests/test_add_hydrogens.py | 26 + 3 files changed, 1644 insertions(+), 6 deletions(-) create mode 100644 pdbfixer/tests/data/1BHL.pdb create mode 100644 pdbfixer/tests/test_add_hydrogens.py diff --git a/pdbfixer/pdbfixer.py b/pdbfixer/pdbfixer.py index 25427b8..d958e57 100644 --- a/pdbfixer/pdbfixer.py +++ b/pdbfixer/pdbfixer.py @@ -1058,10 +1058,8 @@ def addMissingHydrogens(self, pH=7.0, forcefield=None): Notes ----- - No extensive electrostatic analysis is performed; only default residue pKas are used. - - Examples - -------- + No extensive electrostatic analysis is performed; only default residue pKas are used. The pH is only + taken into account for standard amino acids. Examples -------- @@ -1070,13 +1068,104 @@ def addMissingHydrogens(self, pH=7.0, forcefield=None): >>> fixer = PDBFixer(pdbid='1VII') >>> fixer.addMissingHydrogens(pH=8.0) - """ + extraDefinitions = self._downloadNonstandardDefinitions() + variants = [self._describeVariant(res, extraDefinitions) for res in self.topology.residues()] modeller = app.Modeller(self.topology, self.positions) - modeller.addHydrogens(pH=pH, forcefield=forcefield) + modeller.addHydrogens(pH=pH, forcefield=forcefield, variants=variants) self.topology = modeller.topology self.positions = modeller.positions + def _downloadNonstandardDefinitions(self): + """If the file contains any nonstandard residues, download their definitions and build + the information needed to add hydrogens to them. + """ + app.Modeller._loadStandardHydrogenDefinitions() + resnames = set(residue.name for residue in self.topology.residues()) + definitions = {} + for name in resnames: + if name not in app.Modeller._residueHydrogens: + # Try to download the definition. + + try: + file = urlopen(f'https://files.rcsb.org/ligands/download/{name}.cif') + contents = file.read().decode('utf-8') + file.close() + except: + continue + + # Record the atoms and bonds. + + from openmm.app.internal.pdbx.reader.PdbxReader import PdbxReader + reader = PdbxReader(StringIO(contents)) + data = [] + reader.read(data) + block = data[0] + atomData = block.getObj('chem_comp_atom') + atomNameCol = atomData.getAttributeIndex('atom_id') + symbolCol = atomData.getAttributeIndex('type_symbol') + leavingCol = atomData.getAttributeIndex('pdbx_leaving_atom_flag') + atoms = [(row[atomNameCol], row[symbolCol].upper(), row[leavingCol] == 'Y') for row in atomData.getRowList()] + bondData = block.getObj('chem_comp_bond') + if bondData is None: + bonds = [] + else: + atom1Col = bondData.getAttributeIndex('atom_id_1') + atom2Col = bondData.getAttributeIndex('atom_id_2') + bonds = [(row[atom1Col], row[atom2Col]) for row in bondData.getRowList()] + definitions[name] = (atoms, bonds) + return definitions + + def _describeVariant(self, residue, definitions): + """Build the variant description to pass to addHydrogens() for a residue.""" + if residue.name not in definitions: + return None + atoms, bonds = definitions[residue.name] + + # See if the heavy atoms are identical. + + topologyHeavy = dict((atom.name, atom) for atom in residue.atoms() if atom.element is not None and atom.element != app.element.hydrogen) + definitionHeavy = dict((atom[0], atom) for atom in atoms if atom[1] != '' and atom[1] != 'H') + for name in topologyHeavy: + if name not in definitionHeavy or definitionHeavy[name][1] != topologyHeavy[name].element.symbol.upper(): + # This atom isn't present in the definition + return None + for name in definitionHeavy: + if name not in topologyHeavy and not definitionHeavy[name][2]: + # This isn't a leaving atom, and it isn't present in the topology. + return None + + # Build the list of hydrogens. + + variant = [] + definitionAtoms = dict((atom[0], atom) for atom in atoms) + topologyBonds = list(residue.bonds()) + for name1, name2 in bonds: + if definitionAtoms[name1][1] == 'H': + h, parent = name1, name2 + elif definitionAtoms[name2][1] == 'H': + h, parent = name2, name1 + else: + continue + if definitionAtoms[h][2]: + # The hydrogen is marked as a leaving atom. Omit it if the parent is not present, + # or if the parent has an external bond. + if parent not in topologyHeavy: + continue + parentAtom = topologyHeavy[parent] + exclude = False + for atom1, atom2 in topologyBonds: + if atom1 == parentAtom and atom2.residue != residue: + exclude = True + break + if atom2 == parentAtom and atom1.residue != residue: + exclude = True + break + if exclude: + continue + variant.append((h, parent)) + return variant + def addSolvent(self, boxSize=None, padding=None, boxVectors=None, positiveIon='Na+', negativeIon='Cl-', ionicStrength=0*unit.molar, boxShape='cube'): """Add a solvent box surrounding the structure. diff --git a/pdbfixer/tests/data/1BHL.pdb b/pdbfixer/tests/data/1BHL.pdb new file mode 100644 index 0000000..3fad518 --- /dev/null +++ b/pdbfixer/tests/data/1BHL.pdb @@ -0,0 +1,1523 @@ +HEADER DNA INTEGRATION 10-JUN-98 1BHL +TITLE CACODYLATED CATALYTIC DOMAIN OF HIV-1 INTEGRASE +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: HIV-1 INTEGRASE; +COMPND 3 CHAIN: A; +COMPND 4 FRAGMENT: CATALYTIC CORE DOMAIN, RESIDUES 50 - 212; +COMPND 5 EC: 2.7.7.49; +COMPND 6 ENGINEERED: YES; +COMPND 7 MUTATION: YES; +COMPND 8 OTHER_DETAILS: RESIDUES CAS 65 AND CAS 130 ARE CACODYLATED CYSTEINES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; +SOURCE 3 ORGANISM_TAXID: 11676; +SOURCE 4 CELL_LINE: BL21; +SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); +SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; +SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3); +SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET-15B; +SOURCE 9 OTHER_DETAILS: EXPRESSION CLONE FOR CORE, REFER TO PNAS USA, VOL. +SOURCE 10 90, PP. 3428-3432, APRIL 1993, AND PNAS USA 92, PP. 6057-6061, JUNE +SOURCE 11 1995 +KEYWDS DNA INTEGRATION, AIDS, POLYPROTEIN, HYDROLASE, ENDONUCLEASE, +KEYWDS 2 POLYNUCLEOTIDYL TRANSFERASE, DNA BINDING (VIRAL) +EXPDTA X-RAY DIFFRACTION +AUTHOR S.MAIGNAN,J.P.GUILLOTEAU,Q.ZHOU-LIU,C.CLEMENT-MELLA,V.MIKOL +REVDAT 6 02-AUG-23 1BHL 1 REMARK +REVDAT 5 03-NOV-21 1BHL 1 SEQADV LINK +REVDAT 4 13-JUL-11 1BHL 1 VERSN +REVDAT 3 24-FEB-09 1BHL 1 VERSN +REVDAT 2 28-OCT-98 1BHL 1 REMARK +REVDAT 1 14-OCT-98 1BHL 0 +JRNL AUTH S.MAIGNAN,J.P.GUILLOTEAU,Q.ZHOU-LIU,C.CLEMENT-MELLA,V.MIKOL +JRNL TITL CRYSTAL STRUCTURES OF THE CATALYTIC DOMAIN OF HIV-1 +JRNL TITL 2 INTEGRASE FREE AND COMPLEXED WITH ITS METAL COFACTOR: HIGH +JRNL TITL 3 LEVEL OF SIMILARITY OF THE ACTIVE SITE WITH OTHER VIRAL +JRNL TITL 4 INTEGRASES. +JRNL REF J.MOL.BIOL. V. 282 359 1998 +JRNL REFN ISSN 0022-2836 +JRNL PMID 9735293 +JRNL DOI 10.1006/JMBI.1998.2002 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH F.DYDA,A.B.HICKMAN,T.M.JENKINS,A.ENGELMAN,R.CRAIGIE, +REMARK 1 AUTH 2 D.R.DAVIES +REMARK 1 TITL CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HIV-1 +REMARK 1 TITL 2 INTEGRASE: SIMILARITY TO OTHER POLYNUCLEOTIDYL TRANSFERASES +REMARK 1 REF SCIENCE V. 266 1981 1994 +REMARK 1 REFN ISSN 0036-8075 +REMARK 2 +REMARK 2 RESOLUTION. 2.20 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : X-PLOR 3.851 +REMARK 3 AUTHORS : BRUNGER +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 15.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 10000000.000 +REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0010 +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 97.5 +REMARK 3 NUMBER OF REFLECTIONS : 10074 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING SET) : 0.224 +REMARK 3 FREE R VALUE : 0.264 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 7.000 +REMARK 3 FREE R VALUE TEST SET COUNT : 729 +REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : 8 +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.20 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.30 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 1079 +REMARK 3 BIN R VALUE (WORKING SET) : 0.2024 +REMARK 3 BIN FREE R VALUE : 0.2714 +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 7.00 +REMARK 3 BIN FREE R VALUE TEST SET COUNT : 83 +REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1048 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 0 +REMARK 3 SOLVENT ATOMS : 53 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 33.95 +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 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM SIGMAA (A) : NULL +REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL +REMARK 3 +REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM C-V SIGMAA (A) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 BOND LENGTHS (A) : 0.012 +REMARK 3 BOND ANGLES (DEGREES) : 1.500 +REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL +REMARK 3 IMPROPER ANGLES (DEGREES) : NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 NCS MODEL : NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT +REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL +REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM +REMARK 3 PARAMETER FILE 2 : NULL +REMARK 3 PARAMETER FILE 3 : NULL +REMARK 3 TOPOLOGY FILE 1 : TOPHCSDX.PRO +REMARK 3 TOPOLOGY FILE 2 : NULL +REMARK 3 TOPOLOGY FILE 3 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1BHL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 100 THE DEPOSITION ID IS D_1000171766. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 21-AUG-96 +REMARK 200 TEMPERATURE (KELVIN) : 298 +REMARK 200 PH : 6.5 +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 : ENRAF-NONIUS FR591 +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 +REMARK 200 MONOCHROMATOR : NI FILTER +REMARK 200 OPTICS : DOUBLE FOCUSING MIRRORS +REMARK 200 +REMARK 200 DETECTOR TYPE : IMAGE PLATE +REMARK 200 DETECTOR MANUFACTURER : MACSCIENCE +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO +REMARK 200 DATA SCALING SOFTWARE : SCALEPACK +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 10359 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 +REMARK 200 RESOLUTION RANGE LOW (A) : 15.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 98.5 +REMARK 200 DATA REDUNDANCY : 3.600 +REMARK 200 R MERGE (I) : 0.04300 +REMARK 200 R SYM (I) : 0.04300 +REMARK 200 FOR THE DATA SET : 8.0000 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.25 +REMARK 200 COMPLETENESS FOR SHELL (%) : 93.7 +REMARK 200 DATA REDUNDANCY IN SHELL : 3.50 +REMARK 200 R MERGE FOR SHELL (I) : 0.15300 +REMARK 200 R SYM FOR SHELL (I) : 0.15300 +REMARK 200 FOR SHELL : 7.300 +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: X-PLOR 3.851 +REMARK 200 STARTING MODEL: PDB ENTRY 1ITG +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 41.50 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.14 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 3-9% PEG 8000, 0.4M AMMONIUM SULFATE, +REMARK 280 0.1M SODIUM CACODYLATE PH 6.5 +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -Y,X-Y,Z+1/3 +REMARK 290 3555 -X+Y,-X,Z+2/3 +REMARK 290 4555 Y,X,-Z +REMARK 290 5555 X-Y,-Y,-Z+2/3 +REMARK 290 6555 -X,-X+Y,-Z+1/3 +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 -0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 21.93333 +REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 43.86667 +REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 43.86667 +REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 +REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 +REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 21.93333 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +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: DIMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC +REMARK 350 SOFTWARE USED: PISA,PQS +REMARK 350 TOTAL BURIED SURFACE AREA: 2500 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 12980 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -17.0 KCAL/MOL +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 BIOMT1 2 -0.500000 -0.866025 0.000000 0.00000 +REMARK 350 BIOMT2 2 -0.866025 0.500000 0.000000 0.00000 +REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 21.93333 +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 GLU A 138 +REMARK 465 PHE A 139 +REMARK 465 GLY A 140 +REMARK 465 ILE A 141 +REMARK 465 PRO A 142 +REMARK 465 TYR A 143 +REMARK 465 ASN A 144 +REMARK 465 PRO A 145 +REMARK 465 GLN A 146 +REMARK 465 SER A 147 +REMARK 465 GLN A 148 +REMARK 465 GLY A 149 +REMARK 465 VAL A 150 +REMARK 465 ILE A 151 +REMARK 465 GLU A 152 +REMARK 465 SER A 153 +REMARK 475 +REMARK 475 ZERO OCCUPANCY RESIDUES +REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY. +REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT +REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; +REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE) +REMARK 475 M RES C SSEQI +REMARK 475 GLY A 189 +REMARK 475 GLY A 190 +REMARK 475 ILE A 191 +REMARK 475 GLY A 192 +REMARK 475 GLY A 193 +REMARK 480 +REMARK 480 ZERO OCCUPANCY ATOM +REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO +REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS +REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; +REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 480 M RES C SSEQI ATOMS +REMARK 480 LYS A 71 CG CD CE NZ +REMARK 480 GLN A 95 CG CD OE1 NE2 +REMARK 480 LYS A 111 CD CE NZ +REMARK 480 ASN A 155 CG OD1 ND2 +REMARK 480 LYS A 156 CG CD CE NZ +REMARK 480 GLU A 170 CB CG CD OE1 OE2 +REMARK 480 LYS A 186 CD CE NZ +REMARK 480 ARG A 187 CG CD NE CZ NH1 NH2 +REMARK 480 LYS A 188 CD CE NZ +REMARK 480 TYR A 194 CG CD1 CD2 CE1 CE2 CZ OH +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE +REMARK 500 O HOH A 209 O HOH A 258 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 188 -9.27 -57.97 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: ACT +REMARK 800 EVIDENCE_CODE: UNKNOWN +REMARK 800 SITE_DESCRIPTION: ACTIVE SITE. +DBREF 1BHL A 57 207 UNP P12497 POL_HV1N5 772 922 +SEQADV 1BHL CAS A 65 UNP P12497 CYS 780 MODIFIED RESIDUE +SEQADV 1BHL CAS A 130 UNP P12497 CYS 845 MODIFIED RESIDUE +SEQADV 1BHL HIS A 185 UNP P12497 PHE 900 ENGINEERED MUTATION +SEQRES 1 A 151 SER PRO GLY ILE TRP GLN LEU ASP CAS THR HIS LEU GLU +SEQRES 2 A 151 GLY LYS VAL ILE LEU VAL ALA VAL HIS VAL ALA SER GLY +SEQRES 3 A 151 TYR ILE GLU ALA GLU VAL ILE PRO ALA GLU THR GLY GLN +SEQRES 4 A 151 GLU THR ALA TYR PHE LEU LEU LYS LEU ALA GLY ARG TRP +SEQRES 5 A 151 PRO VAL LYS THR VAL HIS THR ASP ASN GLY SER ASN PHE +SEQRES 6 A 151 THR SER THR THR VAL LYS ALA ALA CAS TRP TRP ALA GLY +SEQRES 7 A 151 ILE LYS GLN GLU PHE GLY ILE PRO TYR ASN PRO GLN SER +SEQRES 8 A 151 GLN GLY VAL ILE GLU SER MET ASN LYS GLU LEU LYS LYS +SEQRES 9 A 151 ILE ILE GLY GLN VAL ARG ASP GLN ALA GLU HIS LEU LYS +SEQRES 10 A 151 THR ALA VAL GLN MET ALA VAL PHE ILE HIS ASN HIS LYS +SEQRES 11 A 151 ARG LYS GLY GLY ILE GLY GLY TYR SER ALA GLY GLU ARG +SEQRES 12 A 151 ILE VAL ASP ILE ILE ALA THR ASP +MODRES 1BHL CAS A 65 CYS S-(DIMETHYLARSENIC)CYSTEINE +MODRES 1BHL CAS A 130 CYS S-(DIMETHYLARSENIC)CYSTEINE +HET CAS A 65 9 +HET CAS A 130 9 +HETNAM CAS S-(DIMETHYLARSENIC)CYSTEINE +FORMUL 1 CAS 2(C5 H12 AS N O2 S) +FORMUL 2 HOH *53(H2 O) +HELIX 1 1 GLY A 94 ALA A 105 1 12 +HELIX 2 2 GLY A 118 PHE A 121 5 4 +HELIX 3 3 THR A 124 TRP A 132 1 9 +HELIX 4 4 ASN A 155 VAL A 165 1 11 +HELIX 5 5 LEU A 172 HIS A 185 1 14 +HELIX 6 6 ALA A 196 ALA A 205 1 10 +SHEET 1 A 4 THR A 112 HIS A 114 0 +SHEET 2 A 4 ILE A 60 ASP A 64 1 N TRP A 61 O THR A 112 +SHEET 3 A 4 VAL A 72 HIS A 78 -1 N VAL A 77 O GLN A 62 +SHEET 4 A 4 TYR A 83 ILE A 89 -1 N ILE A 89 O VAL A 72 +LINK C ASP A 64 N CAS A 65 1555 1555 1.32 +LINK C CAS A 65 N THR A 66 1555 1555 1.32 +LINK C ALA A 129 N CAS A 130 1555 1555 1.34 +LINK C CAS A 130 N TRP A 131 1555 1555 1.33 +SITE 1 ACT 2 ASP A 64 ASP A 116 +CRYST1 72.500 72.500 65.800 90.00 90.00 120.00 P 31 2 1 6 +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 0.013793 0.007963 0.000000 0.00000 +SCALE2 0.000000 0.015927 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.015198 0.00000 +ATOM 1 N SER A 57 -15.276 51.984 19.777 1.00 43.35 N +ATOM 2 CA SER A 57 -14.910 51.903 18.327 1.00 43.16 C +ATOM 3 C SER A 57 -15.471 50.611 17.749 1.00 41.38 C +ATOM 4 O SER A 57 -15.249 49.528 18.293 1.00 41.55 O +ATOM 5 CB SER A 57 -13.390 51.957 18.156 1.00 45.21 C +ATOM 6 OG SER A 57 -13.020 51.905 16.789 1.00 48.52 O +ATOM 7 N PRO A 58 -16.215 50.714 16.633 1.00 39.27 N +ATOM 8 CA PRO A 58 -16.843 49.572 15.949 1.00 37.33 C +ATOM 9 C PRO A 58 -15.916 48.574 15.250 1.00 35.30 C +ATOM 10 O PRO A 58 -16.360 47.484 14.901 1.00 34.13 O +ATOM 11 CB PRO A 58 -17.800 50.225 14.955 1.00 37.48 C +ATOM 12 CG PRO A 58 -17.183 51.538 14.658 1.00 38.43 C +ATOM 13 CD PRO A 58 -16.489 51.982 15.933 1.00 38.64 C +ATOM 14 N GLY A 59 -14.649 48.945 15.065 1.00 32.30 N +ATOM 15 CA GLY A 59 -13.694 48.075 14.393 1.00 31.24 C +ATOM 16 C GLY A 59 -12.805 47.245 15.300 1.00 30.23 C +ATOM 17 O GLY A 59 -11.973 46.495 14.789 1.00 30.17 O +ATOM 18 N ILE A 60 -12.973 47.372 16.623 1.00 28.70 N +ATOM 19 CA ILE A 60 -12.167 46.627 17.601 1.00 26.91 C +ATOM 20 C ILE A 60 -12.728 45.274 18.052 1.00 24.76 C +ATOM 21 O ILE A 60 -13.892 45.164 18.457 1.00 23.29 O +ATOM 22 CB ILE A 60 -11.903 47.457 18.903 1.00 29.40 C +ATOM 23 CG1 ILE A 60 -11.319 48.823 18.547 1.00 28.04 C +ATOM 24 CG2 ILE A 60 -10.897 46.718 19.807 1.00 26.11 C +ATOM 25 CD1 ILE A 60 -11.608 49.897 19.588 1.00 28.23 C +ATOM 26 N TRP A 61 -11.875 44.257 17.973 1.00 22.73 N +ATOM 27 CA TRP A 61 -12.210 42.898 18.371 1.00 24.68 C +ATOM 28 C TRP A 61 -11.137 42.383 19.338 1.00 25.57 C +ATOM 29 O TRP A 61 -9.977 42.834 19.318 1.00 25.64 O +ATOM 30 CB TRP A 61 -12.241 41.988 17.147 1.00 23.14 C +ATOM 31 CG TRP A 61 -13.417 42.297 16.247 1.00 21.46 C +ATOM 32 CD1 TRP A 61 -13.531 43.338 15.383 1.00 20.44 C +ATOM 33 CD2 TRP A 61 -14.634 41.562 16.164 1.00 20.61 C +ATOM 34 NE1 TRP A 61 -14.760 43.296 14.753 1.00 24.70 N +ATOM 35 CE2 TRP A 61 -15.453 42.212 15.217 1.00 21.82 C +ATOM 36 CE3 TRP A 61 -15.118 40.405 16.808 1.00 22.52 C +ATOM 37 CZ2 TRP A 61 -16.727 41.748 14.886 1.00 22.28 C +ATOM 38 CZ3 TRP A 61 -16.385 39.945 16.481 1.00 20.64 C +ATOM 39 CH2 TRP A 61 -17.174 40.613 15.527 1.00 19.53 C +ATOM 40 N GLN A 62 -11.534 41.430 20.165 1.00 24.31 N +ATOM 41 CA GLN A 62 -10.642 40.825 21.126 1.00 24.46 C +ATOM 42 C GLN A 62 -10.655 39.348 20.751 1.00 25.42 C +ATOM 43 O GLN A 62 -11.706 38.790 20.473 1.00 25.12 O +ATOM 44 CB GLN A 62 -11.182 41.015 22.536 1.00 25.63 C +ATOM 45 CG GLN A 62 -10.490 40.146 23.572 1.00 29.47 C +ATOM 46 CD GLN A 62 -9.313 40.854 24.209 1.00 30.85 C +ATOM 47 OE1 GLN A 62 -9.226 42.082 24.165 1.00 30.21 O +ATOM 48 NE2 GLN A 62 -8.411 40.085 24.823 1.00 31.54 N +ATOM 49 N LEU A 63 -9.492 38.703 20.748 1.00 25.35 N +ATOM 50 CA LEU A 63 -9.451 37.311 20.349 1.00 24.72 C +ATOM 51 C LEU A 63 -8.518 36.524 21.256 1.00 24.56 C +ATOM 52 O LEU A 63 -7.368 36.920 21.445 1.00 22.57 O +ATOM 53 CB LEU A 63 -8.993 37.268 18.876 1.00 25.64 C +ATOM 54 CG LEU A 63 -8.798 35.917 18.220 1.00 28.06 C +ATOM 55 CD1 LEU A 63 -10.029 35.070 18.481 1.00 28.96 C +ATOM 56 CD2 LEU A 63 -8.573 36.088 16.695 1.00 27.92 C +ATOM 57 N ASP A 64 -9.023 35.423 21.821 1.00 27.08 N +ATOM 58 CA ASP A 64 -8.258 34.562 22.740 1.00 26.31 C +ATOM 59 C ASP A 64 -8.679 33.108 22.650 1.00 26.99 C +ATOM 60 O ASP A 64 -9.728 32.764 22.107 1.00 26.54 O +ATOM 61 CB ASP A 64 -8.463 34.977 24.206 1.00 26.46 C +ATOM 62 CG ASP A 64 -7.994 36.362 24.485 1.00 27.98 C +ATOM 63 OD1 ASP A 64 -6.808 36.525 24.832 1.00 29.54 O +ATOM 64 OD2 ASP A 64 -8.810 37.290 24.360 1.00 28.77 O +HETATM 65 N CAS A 65 -7.861 32.245 23.218 1.00 27.85 N +HETATM 66 CA CAS A 65 -8.196 30.838 23.221 1.00 30.24 C +HETATM 67 CB CAS A 65 -7.065 30.001 22.650 1.00 29.30 C +HETATM 68 C CAS A 65 -8.437 30.453 24.673 1.00 31.56 C +HETATM 69 O CAS A 65 -7.861 31.032 25.586 1.00 31.93 O +HETATM 70 SG CAS A 65 -6.986 30.054 20.850 1.00 29.12 S +HETATM 71 AS CAS A 65 -5.285 31.520 20.786 1.00 33.77 AS +HETATM 72 CE1 CAS A 65 -4.226 30.623 19.486 1.00 30.89 C +HETATM 73 CE2 CAS A 65 -6.111 33.029 19.868 1.00 29.21 C +ATOM 74 N THR A 66 -9.327 29.503 24.870 1.00 32.94 N +ATOM 75 CA THR A 66 -9.630 29.022 26.188 1.00 37.37 C +ATOM 76 C THR A 66 -9.671 27.501 26.021 1.00 37.96 C +ATOM 77 O THR A 66 -9.778 27.011 24.909 1.00 37.15 O +ATOM 78 CB THR A 66 -10.965 29.637 26.702 1.00 37.82 C +ATOM 79 OG1 THR A 66 -11.090 29.379 28.099 1.00 41.73 O +ATOM 80 CG2 THR A 66 -12.145 29.077 25.967 1.00 36.29 C +ATOM 81 N HIS A 67 -9.549 26.757 27.111 1.00 39.94 N +ATOM 82 CA HIS A 67 -9.523 25.301 27.024 1.00 41.18 C +ATOM 83 C HIS A 67 -10.632 24.602 27.796 1.00 41.04 C +ATOM 84 O HIS A 67 -11.037 25.035 28.869 1.00 40.90 O +ATOM 85 CB HIS A 67 -8.158 24.781 27.492 1.00 45.12 C +ATOM 86 CG HIS A 67 -7.003 25.422 26.793 1.00 47.01 C +ATOM 87 ND1 HIS A 67 -6.267 24.772 25.827 1.00 48.61 N +ATOM 88 CD2 HIS A 67 -6.496 26.676 26.874 1.00 47.94 C +ATOM 89 CE1 HIS A 67 -5.360 25.599 25.341 1.00 48.91 C +ATOM 90 NE2 HIS A 67 -5.479 26.761 25.957 1.00 47.73 N +ATOM 91 N LEU A 68 -11.104 23.504 27.224 1.00 41.64 N +ATOM 92 CA LEU A 68 -12.183 22.713 27.795 1.00 41.32 C +ATOM 93 C LEU A 68 -12.099 21.292 27.251 1.00 40.93 C +ATOM 94 O LEU A 68 -11.929 21.085 26.042 1.00 40.85 O +ATOM 95 CB LEU A 68 -13.533 23.320 27.403 1.00 41.52 C +ATOM 96 CG LEU A 68 -14.753 23.216 28.317 1.00 41.08 C +ATOM 97 CD1 LEU A 68 -14.365 23.446 29.786 1.00 40.38 C +ATOM 98 CD2 LEU A 68 -15.753 24.252 27.864 1.00 41.18 C +ATOM 99 N GLU A 69 -12.210 20.322 28.152 1.00 40.80 N +ATOM 100 CA GLU A 69 -12.168 18.914 27.782 1.00 40.85 C +ATOM 101 C GLU A 69 -11.020 18.610 26.824 1.00 41.53 C +ATOM 102 O GLU A 69 -11.222 17.918 25.832 1.00 43.13 O +ATOM 103 CB GLU A 69 -13.496 18.500 27.126 1.00 40.44 C +ATOM 104 CG GLU A 69 -14.747 18.956 27.882 1.00 38.24 C +ATOM 105 CD GLU A 69 -16.043 18.539 27.198 1.00 39.52 C +ATOM 106 OE1 GLU A 69 -15.997 17.816 26.173 1.00 39.18 O +ATOM 107 OE2 GLU A 69 -17.115 18.939 27.689 1.00 37.47 O +ATOM 108 N GLY A 70 -9.833 19.142 27.113 1.00 42.67 N +ATOM 109 CA GLY A 70 -8.665 18.897 26.273 1.00 42.69 C +ATOM 110 C GLY A 70 -8.736 19.449 24.859 1.00 43.16 C +ATOM 111 O GLY A 70 -7.903 19.115 23.988 1.00 42.34 O +ATOM 112 N LYS A 71 -9.741 20.291 24.627 1.00 42.42 N +ATOM 113 CA LYS A 71 -9.957 20.921 23.326 1.00 40.37 C +ATOM 114 C LYS A 71 -9.680 22.418 23.445 1.00 37.59 C +ATOM 115 O LYS A 71 -9.617 22.964 24.537 1.00 39.28 O +ATOM 116 CB LYS A 71 -11.401 20.685 22.868 1.00 41.83 C +ATOM 117 CG LYS A 71 -11.893 19.263 23.074 0.00 43.25 C +ATOM 118 CD LYS A 71 -12.358 18.646 21.766 0.00 44.61 C +ATOM 119 CE LYS A 71 -12.422 17.130 21.861 0.00 45.47 C +ATOM 120 NZ LYS A 71 -13.826 16.640 21.936 0.00 45.67 N +ATOM 121 N VAL A 72 -9.520 23.087 22.316 1.00 35.78 N +ATOM 122 CA VAL A 72 -9.247 24.503 22.325 1.00 31.84 C +ATOM 123 C VAL A 72 -10.402 25.289 21.718 1.00 29.83 C +ATOM 124 O VAL A 72 -10.912 24.942 20.657 1.00 27.53 O +ATOM 125 CB VAL A 72 -7.960 24.789 21.545 1.00 32.37 C +ATOM 126 CG1 VAL A 72 -7.706 26.272 21.496 1.00 30.18 C +ATOM 127 CG2 VAL A 72 -6.796 24.042 22.195 1.00 32.53 C +ATOM 128 N ILE A 73 -10.819 26.355 22.393 1.00 28.55 N +ATOM 129 CA ILE A 73 -11.913 27.164 21.857 1.00 26.55 C +ATOM 130 C ILE A 73 -11.417 28.548 21.552 1.00 24.99 C +ATOM 131 O ILE A 73 -10.900 29.237 22.428 1.00 24.82 O +ATOM 132 CB ILE A 73 -13.123 27.280 22.830 1.00 26.25 C +ATOM 133 CG1 ILE A 73 -13.594 25.879 23.257 1.00 25.46 C +ATOM 134 CG2 ILE A 73 -14.266 28.031 22.131 1.00 22.06 C +ATOM 135 CD1 ILE A 73 -14.358 25.882 24.563 1.00 31.25 C +ATOM 136 N LEU A 74 -11.555 28.924 20.286 1.00 26.15 N +ATOM 137 CA LEU A 74 -11.157 30.229 19.795 1.00 27.20 C +ATOM 138 C LEU A 74 -12.369 31.116 20.043 1.00 26.36 C +ATOM 139 O LEU A 74 -13.462 30.781 19.631 1.00 24.37 O +ATOM 140 CB LEU A 74 -10.818 30.144 18.292 1.00 29.35 C +ATOM 141 CG LEU A 74 -9.766 31.091 17.691 1.00 32.97 C +ATOM 142 CD1 LEU A 74 -8.968 31.738 18.774 1.00 36.88 C +ATOM 143 CD2 LEU A 74 -8.847 30.328 16.775 1.00 35.77 C +ATOM 144 N VAL A 75 -12.178 32.228 20.756 1.00 26.08 N +ATOM 145 CA VAL A 75 -13.289 33.131 21.059 1.00 25.70 C +ATOM 146 C VAL A 75 -12.989 34.567 20.601 1.00 25.72 C +ATOM 147 O VAL A 75 -11.954 35.130 20.969 1.00 23.68 O +ATOM 148 CB VAL A 75 -13.581 33.204 22.602 1.00 26.61 C +ATOM 149 CG1 VAL A 75 -14.919 33.952 22.838 1.00 27.80 C +ATOM 150 CG2 VAL A 75 -13.659 31.785 23.214 1.00 24.74 C +ATOM 151 N ALA A 76 -13.885 35.142 19.796 1.00 24.75 N +ATOM 152 CA ALA A 76 -13.736 36.528 19.344 1.00 23.56 C +ATOM 153 C ALA A 76 -14.894 37.339 19.946 1.00 23.85 C +ATOM 154 O ALA A 76 -16.070 36.904 19.919 1.00 24.07 O +ATOM 155 CB ALA A 76 -13.779 36.619 17.815 1.00 22.34 C +ATOM 156 N VAL A 77 -14.554 38.523 20.457 1.00 21.04 N +ATOM 157 CA VAL A 77 -15.524 39.409 21.072 1.00 21.10 C +ATOM 158 C VAL A 77 -15.455 40.782 20.429 1.00 22.30 C +ATOM 159 O VAL A 77 -14.387 41.378 20.314 1.00 21.36 O +ATOM 160 CB VAL A 77 -15.286 39.557 22.613 1.00 20.81 C +ATOM 161 CG1 VAL A 77 -16.447 40.323 23.249 1.00 21.50 C +ATOM 162 CG2 VAL A 77 -15.162 38.163 23.260 1.00 19.67 C +ATOM 163 N HIS A 78 -16.599 41.241 19.947 1.00 21.51 N +ATOM 164 CA HIS A 78 -16.678 42.566 19.376 1.00 23.62 C +ATOM 165 C HIS A 78 -16.847 43.430 20.639 1.00 24.67 C +ATOM 166 O HIS A 78 -17.903 43.423 21.297 1.00 23.30 O +ATOM 167 CB HIS A 78 -17.902 42.670 18.475 1.00 21.68 C +ATOM 168 CG HIS A 78 -18.082 44.026 17.876 1.00 21.97 C +ATOM 169 ND1 HIS A 78 -19.156 44.837 18.168 1.00 23.14 N +ATOM 170 CD2 HIS A 78 -17.327 44.704 16.987 1.00 21.50 C +ATOM 171 CE1 HIS A 78 -19.056 45.958 17.477 1.00 22.89 C +ATOM 172 NE2 HIS A 78 -17.954 45.901 16.750 1.00 23.68 N +ATOM 173 N VAL A 79 -15.786 44.136 20.995 1.00 28.01 N +ATOM 174 CA VAL A 79 -15.768 44.932 22.220 1.00 29.74 C +ATOM 175 C VAL A 79 -16.952 45.848 22.508 1.00 30.98 C +ATOM 176 O VAL A 79 -17.547 45.782 23.583 1.00 31.58 O +ATOM 177 CB VAL A 79 -14.477 45.780 22.292 1.00 32.31 C +ATOM 178 CG1 VAL A 79 -14.383 46.464 23.657 1.00 31.49 C +ATOM 179 CG2 VAL A 79 -13.266 44.893 22.055 1.00 32.89 C +ATOM 180 N ALA A 80 -17.295 46.697 21.551 1.00 30.70 N +ATOM 181 CA ALA A 80 -18.381 47.652 21.743 1.00 31.77 C +ATOM 182 C ALA A 80 -19.759 47.042 22.010 1.00 31.86 C +ATOM 183 O ALA A 80 -20.593 47.641 22.694 1.00 33.64 O +ATOM 184 CB ALA A 80 -18.449 48.600 20.528 1.00 27.87 C +ATOM 185 N SER A 81 -19.995 45.846 21.487 1.00 31.67 N +ATOM 186 CA SER A 81 -21.304 45.205 21.637 1.00 29.24 C +ATOM 187 C SER A 81 -21.372 43.974 22.522 1.00 28.42 C +ATOM 188 O SER A 81 -22.434 43.667 23.030 1.00 29.49 O +ATOM 189 CB SER A 81 -21.833 44.808 20.266 1.00 30.59 C +ATOM 190 OG SER A 81 -20.993 43.812 19.693 1.00 26.60 O +ATOM 191 N GLY A 82 -20.259 43.268 22.710 1.00 26.25 N +ATOM 192 CA GLY A 82 -20.306 42.050 23.516 1.00 24.14 C +ATOM 193 C GLY A 82 -20.653 40.823 22.669 1.00 23.74 C +ATOM 194 O GLY A 82 -20.764 39.709 23.178 1.00 22.67 O +ATOM 195 N TYR A 83 -20.847 41.033 21.363 1.00 23.54 N +ATOM 196 CA TYR A 83 -21.152 39.943 20.417 1.00 22.10 C +ATOM 197 C TYR A 83 -19.950 38.984 20.323 1.00 22.87 C +ATOM 198 O TYR A 83 -18.811 39.435 20.288 1.00 23.15 O +ATOM 199 CB TYR A 83 -21.423 40.552 19.036 1.00 21.87 C +ATOM 200 CG TYR A 83 -21.355 39.578 17.856 1.00 23.95 C +ATOM 201 CD1 TYR A 83 -20.141 39.327 17.221 1.00 21.18 C +ATOM 202 CD2 TYR A 83 -22.503 38.904 17.392 1.00 19.81 C +ATOM 203 CE1 TYR A 83 -20.048 38.432 16.164 1.00 22.61 C +ATOM 204 CE2 TYR A 83 -22.424 37.984 16.310 1.00 24.00 C +ATOM 205 CZ TYR A 83 -21.168 37.765 15.717 1.00 23.48 C +ATOM 206 OH TYR A 83 -20.978 36.844 14.725 1.00 26.28 O +ATOM 207 N ILE A 84 -20.176 37.673 20.335 1.00 23.85 N +ATOM 208 CA ILE A 84 -19.048 36.767 20.149 1.00 25.76 C +ATOM 209 C ILE A 84 -19.276 35.754 19.011 1.00 26.68 C +ATOM 210 O ILE A 84 -20.404 35.515 18.579 1.00 24.14 O +ATOM 211 CB ILE A 84 -18.647 35.945 21.439 1.00 27.84 C +ATOM 212 CG1 ILE A 84 -19.360 34.599 21.448 1.00 29.29 C +ATOM 213 CG2 ILE A 84 -18.882 36.743 22.721 1.00 28.93 C +ATOM 214 CD1 ILE A 84 -20.591 34.546 22.312 1.00 30.48 C +ATOM 215 N GLU A 85 -18.164 35.198 18.538 1.00 25.69 N +ATOM 216 CA GLU A 85 -18.116 34.159 17.517 1.00 28.16 C +ATOM 217 C GLU A 85 -17.097 33.193 18.095 1.00 27.68 C +ATOM 218 O GLU A 85 -16.100 33.630 18.666 1.00 27.10 O +ATOM 219 CB GLU A 85 -17.590 34.693 16.168 1.00 26.95 C +ATOM 220 CG GLU A 85 -18.688 35.201 15.291 1.00 30.69 C +ATOM 221 CD GLU A 85 -18.221 35.701 13.919 1.00 31.96 C +ATOM 222 OE1 GLU A 85 -17.165 35.272 13.432 1.00 29.59 O +ATOM 223 OE2 GLU A 85 -18.933 36.527 13.324 1.00 33.13 O +ATOM 224 N ALA A 86 -17.332 31.891 17.956 1.00 28.84 N +ATOM 225 CA ALA A 86 -16.382 30.922 18.473 1.00 29.71 C +ATOM 226 C ALA A 86 -16.207 29.715 17.566 1.00 31.43 C +ATOM 227 O ALA A 86 -17.058 29.406 16.723 1.00 34.01 O +ATOM 228 CB ALA A 86 -16.790 30.470 19.857 1.00 30.65 C +ATOM 229 N GLU A 87 -15.086 29.035 17.755 1.00 31.81 N +ATOM 230 CA GLU A 87 -14.750 27.858 16.987 1.00 32.97 C +ATOM 231 C GLU A 87 -13.955 26.921 17.887 1.00 33.26 C +ATOM 232 O GLU A 87 -13.133 27.363 18.697 1.00 29.85 O +ATOM 233 CB GLU A 87 -13.895 28.253 15.787 1.00 36.32 C +ATOM 234 CG GLU A 87 -14.049 27.356 14.609 1.00 38.48 C +ATOM 235 CD GLU A 87 -15.337 27.620 13.877 1.00 41.62 C +ATOM 236 OE1 GLU A 87 -15.635 28.803 13.613 1.00 42.49 O +ATOM 237 OE2 GLU A 87 -16.051 26.643 13.568 1.00 42.83 O +ATOM 238 N VAL A 88 -14.210 25.630 17.756 1.00 32.30 N +ATOM 239 CA VAL A 88 -13.482 24.651 18.535 1.00 35.28 C +ATOM 240 C VAL A 88 -12.421 24.140 17.589 1.00 35.99 C +ATOM 241 O VAL A 88 -12.743 23.653 16.510 1.00 35.72 O +ATOM 242 CB VAL A 88 -14.371 23.458 18.988 1.00 33.94 C +ATOM 243 CG1 VAL A 88 -13.496 22.315 19.504 1.00 30.99 C +ATOM 244 CG2 VAL A 88 -15.305 23.914 20.086 1.00 34.91 C +ATOM 245 N ILE A 89 -11.156 24.285 17.974 1.00 37.63 N +ATOM 246 CA ILE A 89 -10.073 23.809 17.133 1.00 39.78 C +ATOM 247 C ILE A 89 -9.283 22.693 17.833 1.00 41.55 C +ATOM 248 O ILE A 89 -9.348 22.532 19.064 1.00 40.84 O +ATOM 249 CB ILE A 89 -9.145 24.971 16.717 1.00 40.74 C +ATOM 250 CG1 ILE A 89 -8.666 25.747 17.942 1.00 38.60 C +ATOM 251 CG2 ILE A 89 -9.893 25.925 15.790 1.00 39.71 C +ATOM 252 CD1 ILE A 89 -7.547 26.711 17.633 1.00 35.75 C +ATOM 253 N PRO A 90 -8.540 21.888 17.053 1.00 43.26 N +ATOM 254 CA PRO A 90 -7.766 20.799 17.656 1.00 43.98 C +ATOM 255 C PRO A 90 -6.687 21.374 18.552 1.00 44.63 C +ATOM 256 O PRO A 90 -6.629 21.074 19.759 1.00 44.46 O +ATOM 257 CB PRO A 90 -7.183 20.050 16.457 1.00 44.80 C +ATOM 258 CG PRO A 90 -7.943 20.553 15.270 1.00 43.56 C +ATOM 259 CD PRO A 90 -8.346 21.950 15.597 1.00 44.56 C +ATOM 260 N ALA A 91 -5.854 22.232 17.969 1.00 44.36 N +ATOM 261 CA ALA A 91 -4.782 22.838 18.740 1.00 43.97 C +ATOM 262 C ALA A 91 -4.623 24.316 18.474 1.00 42.07 C +ATOM 263 O ALA A 91 -5.040 24.813 17.444 1.00 43.45 O +ATOM 264 CB ALA A 91 -3.465 22.117 18.459 1.00 44.26 C +ATOM 265 N GLU A 92 -4.011 24.988 19.441 1.00 39.74 N +ATOM 266 CA GLU A 92 -3.715 26.409 19.430 1.00 40.27 C +ATOM 267 C GLU A 92 -2.606 26.713 18.441 1.00 40.62 C +ATOM 268 O GLU A 92 -1.493 27.004 18.865 1.00 43.20 O +ATOM 269 CB GLU A 92 -3.229 26.821 20.818 1.00 41.10 C +ATOM 270 CG GLU A 92 -3.747 28.122 21.354 1.00 42.29 C +ATOM 271 CD GLU A 92 -3.730 28.167 22.866 1.00 44.28 C +ATOM 272 OE1 GLU A 92 -4.061 27.147 23.501 1.00 44.79 O +ATOM 273 OE2 GLU A 92 -3.383 29.224 23.434 1.00 49.38 O +ATOM 274 N THR A 93 -2.887 26.661 17.141 1.00 38.97 N +ATOM 275 CA THR A 93 -1.859 26.949 16.143 1.00 38.08 C +ATOM 276 C THR A 93 -2.053 28.296 15.442 1.00 36.37 C +ATOM 277 O THR A 93 -3.165 28.834 15.394 1.00 34.58 O +ATOM 278 CB THR A 93 -1.826 25.874 15.052 1.00 39.16 C +ATOM 279 OG1 THR A 93 -2.959 26.034 14.185 1.00 40.88 O +ATOM 280 CG2 THR A 93 -1.872 24.475 15.676 1.00 41.89 C +ATOM 281 N GLY A 94 -0.959 28.822 14.896 1.00 33.86 N +ATOM 282 CA GLY A 94 -0.994 30.088 14.179 1.00 33.00 C +ATOM 283 C GLY A 94 -1.818 29.976 12.906 1.00 30.81 C +ATOM 284 O GLY A 94 -2.475 30.936 12.495 1.00 31.05 O +ATOM 285 N GLN A 95 -1.785 28.802 12.284 1.00 29.02 N +ATOM 286 CA GLN A 95 -2.560 28.562 11.080 1.00 30.21 C +ATOM 287 C GLN A 95 -4.063 28.620 11.434 1.00 28.94 C +ATOM 288 O GLN A 95 -4.860 29.115 10.667 1.00 25.34 O +ATOM 289 CB GLN A 95 -2.209 27.187 10.480 1.00 32.10 C +ATOM 290 CG GLN A 95 -0.757 27.060 10.036 0.00 32.25 C +ATOM 291 CD GLN A 95 -0.439 25.703 9.437 0.00 32.65 C +ATOM 292 OE1 GLN A 95 0.689 25.449 9.011 0.00 33.18 O +ATOM 293 NE2 GLN A 95 -1.432 24.822 9.400 0.00 33.01 N +ATOM 294 N GLU A 96 -4.447 28.115 12.604 1.00 28.98 N +ATOM 295 CA GLU A 96 -5.855 28.171 12.996 1.00 26.83 C +ATOM 296 C GLU A 96 -6.302 29.606 13.241 1.00 24.48 C +ATOM 297 O GLU A 96 -7.420 29.979 12.894 1.00 23.01 O +ATOM 298 CB GLU A 96 -6.102 27.358 14.266 1.00 29.62 C +ATOM 299 CG GLU A 96 -6.018 25.849 14.068 1.00 34.09 C +ATOM 300 CD GLU A 96 -7.080 25.310 13.111 1.00 37.62 C +ATOM 301 OE1 GLU A 96 -8.029 26.046 12.755 1.00 39.17 O +ATOM 302 OE2 GLU A 96 -6.975 24.134 12.714 1.00 42.44 O +ATOM 303 N THR A 97 -5.432 30.397 13.858 1.00 21.18 N +ATOM 304 CA THR A 97 -5.723 31.789 14.181 1.00 24.45 C +ATOM 305 C THR A 97 -5.889 32.675 12.939 1.00 22.98 C +ATOM 306 O THR A 97 -6.843 33.439 12.866 1.00 23.51 O +ATOM 307 CB THR A 97 -4.616 32.380 15.099 1.00 24.77 C +ATOM 308 OG1 THR A 97 -4.666 31.698 16.357 1.00 26.96 O +ATOM 309 CG2 THR A 97 -4.810 33.903 15.315 1.00 23.13 C +ATOM 310 N ALA A 98 -4.967 32.546 11.979 1.00 24.02 N +ATOM 311 CA ALA A 98 -4.993 33.295 10.703 1.00 21.42 C +ATOM 312 C ALA A 98 -6.269 33.004 9.949 1.00 21.38 C +ATOM 313 O ALA A 98 -6.895 33.906 9.401 1.00 21.93 O +ATOM 314 CB ALA A 98 -3.792 32.884 9.836 1.00 19.71 C +ATOM 315 N TYR A 99 -6.636 31.719 9.899 1.00 21.50 N +ATOM 316 CA TYR A 99 -7.840 31.261 9.205 1.00 22.06 C +ATOM 317 C TYR A 99 -9.087 31.876 9.815 1.00 22.48 C +ATOM 318 O TYR A 99 -9.963 32.408 9.111 1.00 20.65 O +ATOM 319 CB TYR A 99 -7.940 29.720 9.267 1.00 22.51 C +ATOM 320 CG TYR A 99 -9.113 29.177 8.497 1.00 24.86 C +ATOM 321 CD1 TYR A 99 -9.175 29.297 7.109 1.00 25.61 C +ATOM 322 CD2 TYR A 99 -10.165 28.537 9.150 1.00 27.92 C +ATOM 323 CE1 TYR A 99 -10.249 28.794 6.390 1.00 27.84 C +ATOM 324 CE2 TYR A 99 -11.255 28.024 8.431 1.00 30.49 C +ATOM 325 CZ TYR A 99 -11.284 28.158 7.047 1.00 29.36 C +ATOM 326 OH TYR A 99 -12.340 27.640 6.327 1.00 34.07 O +ATOM 327 N PHE A 100 -9.157 31.807 11.148 1.00 22.32 N +ATOM 328 CA PHE A 100 -10.279 32.359 11.878 1.00 20.70 C +ATOM 329 C PHE A 100 -10.415 33.841 11.617 1.00 19.45 C +ATOM 330 O PHE A 100 -11.521 34.328 11.414 1.00 19.59 O +ATOM 331 CB PHE A 100 -10.118 32.126 13.394 1.00 24.15 C +ATOM 332 CG PHE A 100 -11.323 32.551 14.194 1.00 26.10 C +ATOM 333 CD1 PHE A 100 -11.473 33.873 14.599 1.00 28.07 C +ATOM 334 CD2 PHE A 100 -12.316 31.626 14.525 1.00 26.82 C +ATOM 335 CE1 PHE A 100 -12.606 34.280 15.330 1.00 31.47 C +ATOM 336 CE2 PHE A 100 -13.441 32.012 15.250 1.00 28.87 C +ATOM 337 CZ PHE A 100 -13.594 33.341 15.656 1.00 29.37 C +ATOM 338 N LEU A 101 -9.294 34.566 11.621 1.00 19.92 N +ATOM 339 CA LEU A 101 -9.296 36.024 11.390 1.00 20.34 C +ATOM 340 C LEU A 101 -9.763 36.356 9.964 1.00 21.66 C +ATOM 341 O LEU A 101 -10.490 37.336 9.742 1.00 23.17 O +ATOM 342 CB LEU A 101 -7.891 36.598 11.607 1.00 20.04 C +ATOM 343 CG LEU A 101 -7.331 36.738 13.048 1.00 23.67 C +ATOM 344 CD1 LEU A 101 -5.795 36.874 13.018 1.00 22.48 C +ATOM 345 CD2 LEU A 101 -7.933 37.964 13.702 1.00 22.33 C +ATOM 346 N LEU A 102 -9.332 35.551 9.001 1.00 21.67 N +ATOM 347 CA LEU A 102 -9.735 35.759 7.601 1.00 24.38 C +ATOM 348 C LEU A 102 -11.264 35.683 7.496 1.00 21.61 C +ATOM 349 O LEU A 102 -11.893 36.520 6.839 1.00 22.42 O +ATOM 350 CB LEU A 102 -9.101 34.694 6.706 1.00 27.18 C +ATOM 351 CG LEU A 102 -8.583 35.094 5.324 1.00 34.10 C +ATOM 352 CD1 LEU A 102 -7.831 36.443 5.416 1.00 36.19 C +ATOM 353 CD2 LEU A 102 -7.652 33.974 4.795 1.00 31.69 C +ATOM 354 N LYS A 103 -11.854 34.681 8.145 1.00 21.90 N +ATOM 355 CA LYS A 103 -13.319 34.489 8.153 1.00 24.21 C +ATOM 356 C LYS A 103 -14.059 35.662 8.796 1.00 23.74 C +ATOM 357 O LYS A 103 -15.058 36.174 8.261 1.00 24.50 O +ATOM 358 CB LYS A 103 -13.676 33.210 8.913 1.00 22.80 C +ATOM 359 CG LYS A 103 -12.933 31.981 8.418 1.00 30.34 C +ATOM 360 CD LYS A 103 -13.755 30.693 8.599 1.00 32.24 C +ATOM 361 CE LYS A 103 -13.482 30.075 9.957 1.00 37.05 C +ATOM 362 NZ LYS A 103 -14.212 28.784 10.184 1.00 36.67 N +ATOM 363 N LEU A 104 -13.564 36.070 9.967 1.00 22.88 N +ATOM 364 CA LEU A 104 -14.102 37.196 10.731 1.00 22.88 C +ATOM 365 C LEU A 104 -14.066 38.476 9.897 1.00 22.97 C +ATOM 366 O LEU A 104 -15.037 39.251 9.849 1.00 22.16 O +ATOM 367 CB LEU A 104 -13.239 37.425 11.980 1.00 23.93 C +ATOM 368 CG LEU A 104 -13.881 38.301 13.051 1.00 23.09 C +ATOM 369 CD1 LEU A 104 -14.917 37.436 13.779 1.00 22.77 C +ATOM 370 CD2 LEU A 104 -12.819 38.831 14.044 1.00 24.15 C +ATOM 371 N ALA A 105 -12.920 38.712 9.259 1.00 22.14 N +ATOM 372 CA ALA A 105 -12.747 39.913 8.450 1.00 19.92 C +ATOM 373 C ALA A 105 -13.640 39.970 7.206 1.00 20.02 C +ATOM 374 O ALA A 105 -14.022 41.052 6.762 1.00 20.26 O +ATOM 375 CB ALA A 105 -11.290 40.046 8.041 1.00 17.84 C +ATOM 376 N GLY A 106 -13.978 38.830 6.622 1.00 22.27 N +ATOM 377 CA GLY A 106 -14.818 38.909 5.421 1.00 23.86 C +ATOM 378 C GLY A 106 -16.273 39.108 5.754 1.00 26.40 C +ATOM 379 O GLY A 106 -17.118 39.278 4.863 1.00 24.43 O +ATOM 380 N ARG A 107 -16.566 39.121 7.061 1.00 27.31 N +ATOM 381 CA ARG A 107 -17.939 39.238 7.548 1.00 27.38 C +ATOM 382 C ARG A 107 -18.223 40.539 8.294 1.00 29.04 C +ATOM 383 O ARG A 107 -19.311 41.077 8.158 1.00 27.33 O +ATOM 384 CB ARG A 107 -18.268 38.002 8.410 1.00 28.53 C +ATOM 385 CG ARG A 107 -19.216 38.191 9.590 1.00 34.58 C +ATOM 386 CD ARG A 107 -19.194 36.930 10.476 1.00 35.44 C +ATOM 387 NE ARG A 107 -19.132 35.768 9.613 1.00 40.27 N +ATOM 388 CZ ARG A 107 -18.335 34.725 9.777 1.00 40.85 C +ATOM 389 NH1 ARG A 107 -17.487 34.647 10.797 1.00 39.44 N +ATOM 390 NH2 ARG A 107 -18.370 33.768 8.868 1.00 41.90 N +ATOM 391 N TRP A 108 -17.253 41.042 9.066 1.00 26.87 N +ATOM 392 CA TRP A 108 -17.422 42.297 9.795 1.00 25.56 C +ATOM 393 C TRP A 108 -16.263 43.198 9.397 1.00 25.79 C +ATOM 394 O TRP A 108 -15.222 42.727 8.922 1.00 24.87 O +ATOM 395 CB TRP A 108 -17.396 42.108 11.352 1.00 23.04 C +ATOM 396 CG TRP A 108 -18.365 41.059 11.912 1.00 18.98 C +ATOM 397 CD1 TRP A 108 -18.052 39.773 12.280 1.00 18.02 C +ATOM 398 CD2 TRP A 108 -19.792 41.171 12.051 1.00 18.25 C +ATOM 399 NE1 TRP A 108 -19.185 39.088 12.617 1.00 18.49 N +ATOM 400 CE2 TRP A 108 -20.268 39.919 12.493 1.00 19.76 C +ATOM 401 CE3 TRP A 108 -20.714 42.210 11.844 1.00 18.96 C +ATOM 402 CZ2 TRP A 108 -21.624 39.674 12.732 1.00 19.59 C +ATOM 403 CZ3 TRP A 108 -22.055 41.971 12.078 1.00 17.82 C +ATOM 404 CH2 TRP A 108 -22.502 40.714 12.515 1.00 19.88 C +ATOM 405 N PRO A 109 -16.427 44.522 9.563 1.00 27.44 N +ATOM 406 CA PRO A 109 -15.316 45.405 9.199 1.00 28.28 C +ATOM 407 C PRO A 109 -14.312 45.490 10.368 1.00 30.33 C +ATOM 408 O PRO A 109 -14.369 46.426 11.170 1.00 31.52 O +ATOM 409 CB PRO A 109 -16.003 46.737 8.911 1.00 29.08 C +ATOM 410 CG PRO A 109 -17.240 46.706 9.798 1.00 29.31 C +ATOM 411 CD PRO A 109 -17.606 45.262 10.045 1.00 27.55 C +ATOM 412 N VAL A 110 -13.394 44.512 10.414 1.00 28.77 N +ATOM 413 CA VAL A 110 -12.348 44.343 11.425 1.00 27.21 C +ATOM 414 C VAL A 110 -11.109 45.242 11.203 1.00 29.02 C +ATOM 415 O VAL A 110 -10.296 45.029 10.299 1.00 25.71 O +ATOM 416 CB VAL A 110 -11.899 42.823 11.481 1.00 25.85 C +ATOM 417 CG1 VAL A 110 -10.846 42.607 12.580 1.00 25.52 C +ATOM 418 CG2 VAL A 110 -13.142 41.897 11.760 1.00 20.48 C +ATOM 419 N LYS A 111 -10.948 46.241 12.056 1.00 29.62 N +ATOM 420 CA LYS A 111 -9.816 47.142 11.905 1.00 31.26 C +ATOM 421 C LYS A 111 -8.622 46.809 12.775 1.00 30.53 C +ATOM 422 O LYS A 111 -7.483 46.857 12.318 1.00 31.73 O +ATOM 423 CB LYS A 111 -10.261 48.582 12.157 1.00 32.54 C +ATOM 424 CG LYS A 111 -10.609 49.317 10.870 1.00 37.94 C +ATOM 425 CD LYS A 111 -10.906 50.783 11.144 0.00 39.98 C +ATOM 426 CE LYS A 111 -12.300 51.165 10.671 0.00 42.39 C +ATOM 427 NZ LYS A 111 -12.366 52.591 10.242 0.00 43.40 N +ATOM 428 N THR A 112 -8.873 46.471 14.029 1.00 28.84 N +ATOM 429 CA THR A 112 -7.803 46.140 14.942 1.00 28.09 C +ATOM 430 C THR A 112 -8.253 44.957 15.802 1.00 29.07 C +ATOM 431 O THR A 112 -9.449 44.709 15.963 1.00 28.65 O +ATOM 432 CB THR A 112 -7.459 47.348 15.856 1.00 27.73 C +ATOM 433 OG1 THR A 112 -8.565 47.618 16.702 1.00 30.61 O +ATOM 434 CG2 THR A 112 -7.182 48.624 15.028 1.00 26.33 C +ATOM 435 N VAL A 113 -7.293 44.232 16.359 1.00 27.55 N +ATOM 436 CA VAL A 113 -7.602 43.076 17.180 1.00 29.18 C +ATOM 437 C VAL A 113 -6.657 43.086 18.368 1.00 29.75 C +ATOM 438 O VAL A 113 -5.459 43.370 18.222 1.00 29.26 O +ATOM 439 CB VAL A 113 -7.387 41.744 16.405 1.00 28.31 C +ATOM 440 CG1 VAL A 113 -7.578 40.556 17.351 1.00 30.46 C +ATOM 441 CG2 VAL A 113 -8.381 41.637 15.252 1.00 29.28 C +ATOM 442 N HIS A 114 -7.211 42.776 19.534 1.00 28.99 N +ATOM 443 CA HIS A 114 -6.453 42.714 20.774 1.00 29.73 C +ATOM 444 C HIS A 114 -6.534 41.290 21.268 1.00 27.96 C +ATOM 445 O HIS A 114 -7.398 40.534 20.863 1.00 28.14 O +ATOM 446 CB HIS A 114 -7.074 43.642 21.828 1.00 34.27 C +ATOM 447 CG HIS A 114 -6.334 43.655 23.127 1.00 38.35 C +ATOM 448 ND1 HIS A 114 -5.101 44.259 23.277 1.00 41.22 N +ATOM 449 CD2 HIS A 114 -6.640 43.122 24.334 1.00 40.59 C +ATOM 450 CE1 HIS A 114 -4.683 44.096 24.521 1.00 43.03 C +ATOM 451 NE2 HIS A 114 -5.597 43.409 25.183 1.00 41.66 N +ATOM 452 N THR A 115 -5.631 40.937 22.158 1.00 28.06 N +ATOM 453 CA THR A 115 -5.584 39.617 22.749 1.00 27.35 C +ATOM 454 C THR A 115 -4.934 39.785 24.114 1.00 29.11 C +ATOM 455 O THR A 115 -4.244 40.780 24.358 1.00 29.59 O +ATOM 456 CB THR A 115 -4.705 38.648 21.900 1.00 26.30 C +ATOM 457 OG1 THR A 115 -4.901 37.300 22.340 1.00 23.40 O +ATOM 458 CG2 THR A 115 -3.213 38.997 22.053 1.00 26.48 C +ATOM 459 N ASP A 116 -5.159 38.813 24.988 1.00 29.74 N +ATOM 460 CA ASP A 116 -4.564 38.789 26.328 1.00 32.72 C +ATOM 461 C ASP A 116 -3.226 38.020 26.279 1.00 32.14 C +ATOM 462 O ASP A 116 -2.507 37.942 27.270 1.00 34.91 O +ATOM 463 CB ASP A 116 -5.494 38.058 27.306 1.00 33.87 C +ATOM 464 CG ASP A 116 -6.510 38.977 27.962 1.00 35.88 C +ATOM 465 OD1 ASP A 116 -6.501 40.206 27.706 1.00 35.92 O +ATOM 466 OD2 ASP A 116 -7.323 38.448 28.750 1.00 39.91 O +ATOM 467 N ASN A 117 -2.919 37.396 25.148 1.00 28.06 N +ATOM 468 CA ASN A 117 -1.672 36.661 25.031 1.00 27.71 C +ATOM 469 C ASN A 117 -1.066 37.104 23.715 1.00 26.18 C +ATOM 470 O ASN A 117 -1.365 36.541 22.645 1.00 27.59 O +ATOM 471 CB ASN A 117 -1.942 35.151 25.052 1.00 26.00 C +ATOM 472 CG ASN A 117 -0.663 34.311 25.072 1.00 26.58 C +ATOM 473 OD1 ASN A 117 -0.706 33.110 25.353 1.00 28.09 O +ATOM 474 ND2 ASN A 117 0.474 34.931 24.768 1.00 22.67 N +ATOM 475 N GLY A 118 -0.234 38.136 23.800 1.00 24.66 N +ATOM 476 CA GLY A 118 0.408 38.703 22.625 1.00 21.92 C +ATOM 477 C GLY A 118 1.205 37.749 21.766 1.00 23.68 C +ATOM 478 O GLY A 118 1.292 37.941 20.551 1.00 24.44 O +ATOM 479 N SER A 119 1.792 36.715 22.367 1.00 22.42 N +ATOM 480 CA SER A 119 2.579 35.776 21.582 1.00 24.95 C +ATOM 481 C SER A 119 1.671 35.024 20.587 1.00 26.06 C +ATOM 482 O SER A 119 2.145 34.402 19.656 1.00 26.95 O +ATOM 483 CB SER A 119 3.323 34.805 22.507 1.00 21.21 C +ATOM 484 OG SER A 119 2.438 33.897 23.122 1.00 25.64 O +ATOM 485 N ASN A 120 0.359 35.085 20.816 1.00 28.88 N +ATOM 486 CA ASN A 120 -0.652 34.469 19.935 1.00 29.55 C +ATOM 487 C ASN A 120 -0.548 34.919 18.459 1.00 29.45 C +ATOM 488 O ASN A 120 -0.929 34.189 17.526 1.00 30.15 O +ATOM 489 CB ASN A 120 -2.053 34.905 20.376 1.00 28.48 C +ATOM 490 CG ASN A 120 -2.663 33.978 21.371 1.00 30.35 C +ATOM 491 OD1 ASN A 120 -2.180 32.861 21.547 1.00 30.09 O +ATOM 492 ND2 ASN A 120 -3.733 34.428 22.039 1.00 25.73 N +ATOM 493 N PHE A 121 -0.116 36.162 18.296 1.00 27.71 N +ATOM 494 CA PHE A 121 -0.040 36.840 17.019 1.00 29.04 C +ATOM 495 C PHE A 121 1.332 36.982 16.351 1.00 30.69 C +ATOM 496 O PHE A 121 1.441 37.676 15.354 1.00 31.86 O +ATOM 497 CB PHE A 121 -0.629 38.251 17.191 1.00 26.01 C +ATOM 498 CG PHE A 121 -2.127 38.293 17.480 1.00 22.86 C +ATOM 499 CD1 PHE A 121 -2.922 37.157 17.373 1.00 22.23 C +ATOM 500 CD2 PHE A 121 -2.725 39.492 17.867 1.00 22.16 C +ATOM 501 CE1 PHE A 121 -4.280 37.204 17.645 1.00 24.62 C +ATOM 502 CE2 PHE A 121 -4.085 39.551 18.141 1.00 24.44 C +ATOM 503 CZ PHE A 121 -4.861 38.413 18.032 1.00 25.29 C +ATOM 504 N THR A 122 2.374 36.340 16.868 1.00 32.55 N +ATOM 505 CA THR A 122 3.702 36.493 16.271 1.00 34.03 C +ATOM 506 C THR A 122 4.039 35.681 15.010 1.00 34.35 C +ATOM 507 O THR A 122 5.013 35.993 14.306 1.00 36.15 O +ATOM 508 CB THR A 122 4.776 36.175 17.283 1.00 35.55 C +ATOM 509 OG1 THR A 122 4.736 34.771 17.557 1.00 39.62 O +ATOM 510 CG2 THR A 122 4.545 36.958 18.569 1.00 32.34 C +ATOM 511 N SER A 123 3.258 34.662 14.688 1.00 33.73 N +ATOM 512 CA SER A 123 3.599 33.861 13.518 1.00 34.03 C +ATOM 513 C SER A 123 3.524 34.639 12.195 1.00 33.95 C +ATOM 514 O SER A 123 2.825 35.647 12.086 1.00 33.42 O +ATOM 515 CB SER A 123 2.717 32.603 13.458 1.00 33.80 C +ATOM 516 OG SER A 123 1.352 32.933 13.309 1.00 37.86 O +ATOM 517 N THR A 124 4.277 34.192 11.192 1.00 33.28 N +ATOM 518 CA THR A 124 4.230 34.889 9.912 1.00 33.68 C +ATOM 519 C THR A 124 2.864 34.591 9.270 1.00 29.64 C +ATOM 520 O THR A 124 2.287 35.437 8.592 1.00 29.44 O +ATOM 521 CB THR A 124 5.438 34.493 8.993 1.00 34.71 C +ATOM 522 OG1 THR A 124 5.058 33.483 8.063 1.00 38.83 O +ATOM 523 CG2 THR A 124 6.565 33.976 9.816 1.00 35.46 C +ATOM 524 N THR A 125 2.332 33.404 9.541 1.00 27.69 N +ATOM 525 CA THR A 125 1.026 33.012 9.026 1.00 27.80 C +ATOM 526 C THR A 125 -0.060 33.982 9.510 1.00 26.06 C +ATOM 527 O THR A 125 -0.889 34.421 8.724 1.00 27.56 O +ATOM 528 CB THR A 125 0.642 31.603 9.494 1.00 30.10 C +ATOM 529 OG1 THR A 125 1.648 30.669 9.084 1.00 36.94 O +ATOM 530 CG2 THR A 125 -0.681 31.206 8.906 1.00 30.48 C +ATOM 531 N VAL A 126 -0.064 34.308 10.804 1.00 23.78 N +ATOM 532 CA VAL A 126 -1.053 35.238 11.344 1.00 22.53 C +ATOM 533 C VAL A 126 -0.800 36.633 10.799 1.00 22.28 C +ATOM 534 O VAL A 126 -1.727 37.339 10.425 1.00 22.73 O +ATOM 535 CB VAL A 126 -1.010 35.312 12.911 1.00 24.36 C +ATOM 536 CG1 VAL A 126 -1.829 36.511 13.395 1.00 21.39 C +ATOM 537 CG2 VAL A 126 -1.559 34.005 13.519 1.00 22.77 C +ATOM 538 N LYS A 127 0.461 37.038 10.773 1.00 20.54 N +ATOM 539 CA LYS A 127 0.797 38.344 10.251 1.00 23.14 C +ATOM 540 C LYS A 127 0.391 38.469 8.765 1.00 22.51 C +ATOM 541 O LYS A 127 0.057 39.553 8.311 1.00 22.14 O +ATOM 542 CB LYS A 127 2.299 38.590 10.388 1.00 23.02 C +ATOM 543 CG LYS A 127 2.759 39.032 11.790 1.00 27.49 C +ATOM 544 CD LYS A 127 4.271 38.844 11.931 1.00 30.86 C +ATOM 545 CE LYS A 127 4.809 39.640 13.123 1.00 36.33 C +ATOM 546 NZ LYS A 127 6.255 39.362 13.418 1.00 36.09 N +ATOM 547 N ALA A 128 0.455 37.365 8.025 1.00 22.39 N +ATOM 548 CA ALA A 128 0.091 37.370 6.615 1.00 22.85 C +ATOM 549 C ALA A 128 -1.416 37.576 6.459 1.00 22.44 C +ATOM 550 O ALA A 128 -1.850 38.329 5.594 1.00 23.97 O +ATOM 551 CB ALA A 128 0.536 36.035 5.934 1.00 22.15 C +ATOM 552 N ALA A 129 -2.212 36.946 7.323 1.00 22.17 N +ATOM 553 CA ALA A 129 -3.660 37.088 7.252 1.00 20.33 C +ATOM 554 C ALA A 129 -4.070 38.518 7.611 1.00 21.56 C +ATOM 555 O ALA A 129 -4.950 39.100 6.973 1.00 20.93 O +ATOM 556 CB ALA A 129 -4.338 36.085 8.195 1.00 20.13 C +HETATM 557 N CAS A 130 -3.451 39.078 8.653 1.00 21.90 N +HETATM 558 CA CAS A 130 -3.740 40.455 9.054 1.00 22.55 C +HETATM 559 CB CAS A 130 -3.018 40.800 10.354 1.00 23.76 C +HETATM 560 C CAS A 130 -3.349 41.449 7.983 1.00 21.68 C +HETATM 561 O CAS A 130 -4.076 42.399 7.739 1.00 22.45 O +HETATM 562 SG CAS A 130 -3.872 40.076 11.756 1.00 28.11 S +HETATM 563 AS CAS A 130 -2.964 41.309 13.475 1.00 37.27 AS +HETATM 564 CE1 CAS A 130 -2.669 42.967 13.010 1.00 29.23 C +HETATM 565 CE2 CAS A 130 -1.321 40.502 13.689 1.00 27.20 C +ATOM 566 N TRP A 131 -2.181 41.258 7.382 1.00 22.16 N +ATOM 567 CA TRP A 131 -1.743 42.115 6.276 1.00 24.77 C +ATOM 568 C TRP A 131 -2.756 42.069 5.111 1.00 24.40 C +ATOM 569 O TRP A 131 -3.180 43.112 4.600 1.00 27.25 O +ATOM 570 CB TRP A 131 -0.371 41.651 5.748 1.00 24.52 C +ATOM 571 CG TRP A 131 -0.010 42.184 4.332 1.00 26.74 C +ATOM 572 CD1 TRP A 131 0.469 43.421 4.021 1.00 25.61 C +ATOM 573 CD2 TRP A 131 -0.101 41.469 3.083 1.00 25.17 C +ATOM 574 NE1 TRP A 131 0.682 43.528 2.667 1.00 26.40 N +ATOM 575 CE2 TRP A 131 0.343 42.349 2.064 1.00 27.15 C +ATOM 576 CE3 TRP A 131 -0.513 40.178 2.727 1.00 24.21 C +ATOM 577 CZ2 TRP A 131 0.385 41.976 0.712 1.00 25.10 C +ATOM 578 CZ3 TRP A 131 -0.476 39.805 1.367 1.00 25.44 C +ATOM 579 CH2 TRP A 131 -0.030 40.706 0.385 1.00 22.88 C +ATOM 580 N TRP A 132 -3.155 40.869 4.704 1.00 24.24 N +ATOM 581 CA TRP A 132 -4.078 40.722 3.569 1.00 24.38 C +ATOM 582 C TRP A 132 -5.457 41.314 3.820 1.00 24.47 C +ATOM 583 O TRP A 132 -5.999 42.035 2.967 1.00 23.93 O +ATOM 584 CB TRP A 132 -4.187 39.252 3.145 1.00 23.18 C +ATOM 585 CG TRP A 132 -4.923 39.106 1.825 1.00 21.72 C +ATOM 586 CD1 TRP A 132 -4.371 39.123 0.563 1.00 22.38 C +ATOM 587 CD2 TRP A 132 -6.341 38.963 1.638 1.00 20.65 C +ATOM 588 NE1 TRP A 132 -5.373 38.998 -0.396 1.00 21.29 N +ATOM 589 CE2 TRP A 132 -6.582 38.897 0.235 1.00 21.69 C +ATOM 590 CE3 TRP A 132 -7.434 38.880 2.513 1.00 18.10 C +ATOM 591 CZ2 TRP A 132 -7.866 38.755 -0.295 1.00 23.72 C +ATOM 592 CZ3 TRP A 132 -8.705 38.742 1.984 1.00 21.28 C +ATOM 593 CH2 TRP A 132 -8.914 38.680 0.596 1.00 19.66 C +ATOM 594 N ALA A 133 -6.016 41.038 4.996 1.00 23.93 N +ATOM 595 CA ALA A 133 -7.318 41.574 5.379 1.00 23.60 C +ATOM 596 C ALA A 133 -7.213 43.029 5.833 1.00 25.78 C +ATOM 597 O ALA A 133 -8.225 43.692 6.035 1.00 25.06 O +ATOM 598 CB ALA A 133 -7.932 40.725 6.487 1.00 23.84 C +ATOM 599 N GLY A 134 -5.991 43.542 5.987 1.00 27.29 N +ATOM 600 CA GLY A 134 -5.852 44.932 6.407 1.00 27.30 C +ATOM 601 C GLY A 134 -6.166 45.122 7.887 1.00 28.90 C +ATOM 602 O GLY A 134 -6.784 46.103 8.275 1.00 27.55 O +ATOM 603 N ILE A 135 -5.734 44.181 8.722 1.00 30.02 N +ATOM 604 CA ILE A 135 -5.999 44.268 10.157 1.00 30.08 C +ATOM 605 C ILE A 135 -4.757 44.743 10.912 1.00 31.73 C +ATOM 606 O ILE A 135 -3.635 44.353 10.605 1.00 29.83 O +ATOM 607 CB ILE A 135 -6.427 42.878 10.741 1.00 28.14 C +ATOM 608 CG1 ILE A 135 -7.716 42.397 10.072 1.00 27.14 C +ATOM 609 CG2 ILE A 135 -6.626 42.969 12.263 1.00 27.70 C +ATOM 610 CD1 ILE A 135 -7.975 40.905 10.182 1.00 23.25 C +ATOM 611 N LYS A 136 -4.954 45.609 11.890 1.00 33.06 N +ATOM 612 CA LYS A 136 -3.826 46.061 12.684 1.00 35.50 C +ATOM 613 C LYS A 136 -4.014 45.502 14.085 1.00 35.42 C +ATOM 614 O LYS A 136 -5.116 45.107 14.465 1.00 31.37 O +ATOM 615 CB LYS A 136 -3.774 47.589 12.757 1.00 38.65 C +ATOM 616 CG LYS A 136 -3.528 48.313 11.439 1.00 43.43 C +ATOM 617 CD LYS A 136 -2.652 47.521 10.484 1.00 48.69 C +ATOM 618 CE LYS A 136 -1.185 47.712 10.815 1.00 51.43 C +ATOM 619 NZ LYS A 136 -0.860 46.996 12.078 1.00 55.23 N +ATOM 620 N GLN A 137 -2.927 45.413 14.832 1.00 38.27 N +ATOM 621 CA GLN A 137 -3.018 44.934 16.193 1.00 42.53 C +ATOM 622 C GLN A 137 -3.459 46.148 17.004 1.00 44.27 C +ATOM 623 O GLN A 137 -2.873 47.244 16.798 1.00 44.15 O +ATOM 624 CB GLN A 137 -1.662 44.426 16.693 1.00 44.94 C +ATOM 625 CG GLN A 137 -1.776 43.393 17.817 1.00 46.72 C +ATOM 626 CD GLN A 137 -0.515 42.569 18.020 1.00 48.23 C +ATOM 627 OE1 GLN A 137 -0.241 42.099 19.130 1.00 48.25 O +ATOM 628 NE2 GLN A 137 0.253 42.380 16.953 1.00 47.66 N +ATOM 629 N MET A 154 -15.825 37.119 28.832 1.00 68.28 N +ATOM 630 CA MET A 154 -17.006 36.283 28.481 1.00 67.77 C +ATOM 631 C MET A 154 -16.655 34.824 28.689 1.00 66.50 C +ATOM 632 O MET A 154 -17.527 33.965 28.693 1.00 65.36 O +ATOM 633 CB MET A 154 -17.398 36.505 27.018 1.00 69.21 C +ATOM 634 CG MET A 154 -17.173 37.914 26.539 1.00 70.73 C +ATOM 635 SD MET A 154 -18.568 38.980 26.921 1.00 72.32 S +ATOM 636 CE MET A 154 -19.244 39.175 25.327 1.00 73.09 C +ATOM 637 N ASN A 155 -15.366 34.558 28.872 1.00 65.57 N +ATOM 638 CA ASN A 155 -14.881 33.198 29.065 1.00 65.08 C +ATOM 639 C ASN A 155 -15.554 32.469 30.232 1.00 64.64 C +ATOM 640 O ASN A 155 -15.929 31.301 30.097 1.00 64.66 O +ATOM 641 CB ASN A 155 -13.359 33.217 29.227 1.00 64.84 C +ATOM 642 CG ASN A 155 -12.656 33.776 28.002 0.00 64.19 C +ATOM 643 OD1 ASN A 155 -12.517 34.990 27.852 0.00 63.75 O +ATOM 644 ND2 ASN A 155 -12.214 32.890 27.116 0.00 64.03 N +ATOM 645 N LYS A 156 -15.711 33.146 31.370 1.00 63.68 N +ATOM 646 CA LYS A 156 -16.379 32.535 32.518 1.00 62.96 C +ATOM 647 C LYS A 156 -17.836 32.324 32.107 1.00 62.23 C +ATOM 648 O LYS A 156 -18.366 31.216 32.195 1.00 62.59 O +ATOM 649 CB LYS A 156 -16.313 33.458 33.741 1.00 63.00 C +ATOM 650 CG LYS A 156 -15.448 32.938 34.874 0.00 62.74 C +ATOM 651 CD LYS A 156 -14.035 32.648 34.399 0.00 63.39 C +ATOM 652 CE LYS A 156 -13.057 32.639 35.559 0.00 63.05 C +ATOM 653 NZ LYS A 156 -12.476 33.988 35.801 0.00 63.42 N +ATOM 654 N GLU A 157 -18.468 33.404 31.648 1.00 60.97 N +ATOM 655 CA GLU A 157 -19.858 33.387 31.191 1.00 59.29 C +ATOM 656 C GLU A 157 -20.089 32.300 30.133 1.00 56.05 C +ATOM 657 O GLU A 157 -20.871 31.369 30.334 1.00 55.47 O +ATOM 658 CB GLU A 157 -20.216 34.756 30.603 1.00 63.12 C +ATOM 659 CG GLU A 157 -21.646 34.868 30.101 1.00 68.51 C +ATOM 660 CD GLU A 157 -22.622 35.213 31.209 1.00 71.38 C +ATOM 661 OE1 GLU A 157 -22.176 35.698 32.276 1.00 72.67 O +ATOM 662 OE2 GLU A 157 -23.838 34.998 31.016 1.00 73.87 O +ATOM 663 N LEU A 158 -19.399 32.434 29.004 1.00 51.49 N +ATOM 664 CA LEU A 158 -19.510 31.484 27.910 1.00 47.82 C +ATOM 665 C LEU A 158 -19.317 30.074 28.449 1.00 44.34 C +ATOM 666 O LEU A 158 -20.076 29.172 28.117 1.00 42.40 O +ATOM 667 CB LEU A 158 -18.450 31.772 26.836 1.00 46.65 C +ATOM 668 CG LEU A 158 -18.449 30.768 25.682 1.00 47.44 C +ATOM 669 CD1 LEU A 158 -19.720 30.983 24.870 1.00 44.28 C +ATOM 670 CD2 LEU A 158 -17.206 30.938 24.811 1.00 45.44 C +ATOM 671 N LYS A 159 -18.300 29.899 29.288 1.00 42.13 N +ATOM 672 CA LYS A 159 -18.011 28.601 29.873 1.00 40.91 C +ATOM 673 C LYS A 159 -19.178 28.149 30.760 1.00 39.83 C +ATOM 674 O LYS A 159 -19.500 26.949 30.817 1.00 40.11 O +ATOM 675 CB LYS A 159 -16.708 28.667 30.687 1.00 42.35 C +ATOM 676 CG LYS A 159 -15.598 27.756 30.177 1.00 41.73 C +ATOM 677 CD LYS A 159 -14.227 28.405 30.310 1.00 43.49 C +ATOM 678 CE LYS A 159 -13.152 27.559 29.635 1.00 44.27 C +ATOM 679 NZ LYS A 159 -11.971 27.273 30.496 1.00 41.85 N +ATOM 680 N LYS A 160 -19.819 29.096 31.442 1.00 37.31 N +ATOM 681 CA LYS A 160 -20.949 28.740 32.289 1.00 38.57 C +ATOM 682 C LYS A 160 -22.077 28.244 31.410 1.00 38.54 C +ATOM 683 O LYS A 160 -22.533 27.103 31.559 1.00 38.73 O +ATOM 684 CB LYS A 160 -21.450 29.934 33.099 1.00 41.64 C +ATOM 685 CG LYS A 160 -22.667 29.569 33.988 1.00 44.48 C +ATOM 686 CD LYS A 160 -23.455 30.781 34.499 1.00 47.23 C +ATOM 687 CE LYS A 160 -23.114 32.076 33.759 1.00 50.56 C +ATOM 688 NZ LYS A 160 -23.410 33.305 34.573 1.00 50.77 N +ATOM 689 N ILE A 161 -22.530 29.109 30.495 1.00 38.20 N +ATOM 690 CA ILE A 161 -23.597 28.740 29.574 1.00 37.86 C +ATOM 691 C ILE A 161 -23.272 27.399 28.946 1.00 36.86 C +ATOM 692 O ILE A 161 -24.133 26.519 28.874 1.00 36.84 O +ATOM 693 CB ILE A 161 -23.778 29.777 28.453 1.00 39.32 C +ATOM 694 CG1 ILE A 161 -24.125 31.141 29.063 1.00 39.76 C +ATOM 695 CG2 ILE A 161 -24.878 29.298 27.487 1.00 40.64 C +ATOM 696 CD1 ILE A 161 -23.918 32.326 28.120 1.00 38.03 C +ATOM 697 N ILE A 162 -22.020 27.230 28.517 1.00 36.75 N +ATOM 698 CA ILE A 162 -21.595 25.968 27.915 1.00 37.13 C +ATOM 699 C ILE A 162 -21.810 24.833 28.921 1.00 37.93 C +ATOM 700 O ILE A 162 -22.216 23.728 28.546 1.00 39.81 O +ATOM 701 CB ILE A 162 -20.084 25.993 27.501 1.00 36.96 C +ATOM 702 CG1 ILE A 162 -19.864 26.895 26.278 1.00 35.67 C +ATOM 703 CG2 ILE A 162 -19.608 24.582 27.173 1.00 34.72 C +ATOM 704 CD1 ILE A 162 -18.399 27.088 25.941 1.00 34.15 C +ATOM 705 N GLY A 163 -21.525 25.099 30.198 1.00 38.78 N +ATOM 706 CA GLY A 163 -21.715 24.080 31.218 1.00 38.48 C +ATOM 707 C GLY A 163 -23.181 23.688 31.309 1.00 39.26 C +ATOM 708 O GLY A 163 -23.534 22.513 31.412 1.00 38.47 O +ATOM 709 N GLN A 164 -24.041 24.696 31.236 1.00 40.29 N +ATOM 710 CA GLN A 164 -25.483 24.503 31.313 1.00 40.60 C +ATOM 711 C GLN A 164 -26.127 23.676 30.209 1.00 41.48 C +ATOM 712 O GLN A 164 -27.077 22.923 30.456 1.00 41.21 O +ATOM 713 CB GLN A 164 -26.141 25.867 31.378 1.00 41.55 C +ATOM 714 CG GLN A 164 -25.508 26.741 32.449 1.00 45.66 C +ATOM 715 CD GLN A 164 -26.133 28.110 32.516 1.00 47.19 C +ATOM 716 OE1 GLN A 164 -26.439 28.714 31.488 1.00 49.70 O +ATOM 717 NE2 GLN A 164 -26.329 28.613 33.729 1.00 49.16 N +ATOM 718 N VAL A 165 -25.616 23.810 28.988 1.00 42.11 N +ATOM 719 CA VAL A 165 -26.177 23.090 27.857 1.00 41.88 C +ATOM 720 C VAL A 165 -25.396 21.853 27.475 1.00 43.15 C +ATOM 721 O VAL A 165 -25.818 21.110 26.592 1.00 43.62 O +ATOM 722 CB VAL A 165 -26.258 24.012 26.606 1.00 42.19 C +ATOM 723 CG1 VAL A 165 -26.866 25.358 26.989 1.00 39.94 C +ATOM 724 CG2 VAL A 165 -24.858 24.232 26.021 1.00 38.85 C +ATOM 725 N ARG A 166 -24.277 21.616 28.152 1.00 45.45 N +ATOM 726 CA ARG A 166 -23.411 20.488 27.811 1.00 47.40 C +ATOM 727 C ARG A 166 -24.037 19.110 27.638 1.00 50.20 C +ATOM 728 O ARG A 166 -23.610 18.343 26.768 1.00 48.55 O +ATOM 729 CB ARG A 166 -22.257 20.373 28.806 1.00 46.06 C +ATOM 730 CG ARG A 166 -21.218 19.350 28.345 1.00 44.16 C +ATOM 731 CD ARG A 166 -20.654 19.754 26.975 1.00 40.83 C +ATOM 732 NE ARG A 166 -19.594 18.864 26.516 1.00 39.56 N +ATOM 733 CZ ARG A 166 -19.778 17.809 25.721 1.00 39.66 C +ATOM 734 NH1 ARG A 166 -20.987 17.480 25.295 1.00 41.67 N +ATOM 735 NH2 ARG A 166 -18.752 17.063 25.357 1.00 38.70 N +ATOM 736 N ASP A 167 -25.025 18.780 28.467 1.00 53.80 N +ATOM 737 CA ASP A 167 -25.669 17.474 28.364 1.00 57.87 C +ATOM 738 C ASP A 167 -26.604 17.422 27.160 1.00 58.32 C +ATOM 739 O ASP A 167 -26.740 16.381 26.509 1.00 59.12 O +ATOM 740 CB ASP A 167 -26.431 17.139 29.661 1.00 60.43 C +ATOM 741 CG ASP A 167 -27.795 17.799 29.734 1.00 63.88 C +ATOM 742 OD1 ASP A 167 -27.851 19.026 29.960 1.00 66.38 O +ATOM 743 OD2 ASP A 167 -28.816 17.090 29.575 1.00 65.14 O +ATOM 744 N GLN A 168 -27.226 18.553 26.852 1.00 58.94 N +ATOM 745 CA GLN A 168 -28.145 18.646 25.719 1.00 59.25 C +ATOM 746 C GLN A 168 -27.433 18.390 24.385 1.00 58.54 C +ATOM 747 O GLN A 168 -28.053 17.958 23.409 1.00 58.34 O +ATOM 748 CB GLN A 168 -28.802 20.029 25.697 1.00 60.89 C +ATOM 749 CG GLN A 168 -30.326 19.998 25.683 1.00 62.66 C +ATOM 750 CD GLN A 168 -30.936 21.034 24.749 1.00 62.46 C +ATOM 751 OE1 GLN A 168 -30.939 22.231 25.047 1.00 61.71 O +ATOM 752 NE2 GLN A 168 -31.457 20.576 23.614 1.00 63.49 N +ATOM 753 N ALA A 169 -26.128 18.653 24.346 1.00 56.81 N +ATOM 754 CA ALA A 169 -25.350 18.453 23.129 1.00 54.61 C +ATOM 755 C ALA A 169 -24.426 17.243 23.230 1.00 53.00 C +ATOM 756 O ALA A 169 -23.781 17.026 24.253 1.00 52.39 O +ATOM 757 CB ALA A 169 -24.538 19.703 22.828 1.00 55.30 C +ATOM 758 N GLU A 170 -24.359 16.469 22.157 1.00 50.71 N +ATOM 759 CA GLU A 170 -23.518 15.281 22.121 1.00 50.03 C +ATOM 760 C GLU A 170 -22.029 15.627 22.144 1.00 50.37 C +ATOM 761 O GLU A 170 -21.238 14.957 22.814 1.00 53.19 O +ATOM 762 CB GLU A 170 -23.834 14.455 20.871 0.00 48.52 C +ATOM 763 CG GLU A 170 -24.935 13.425 21.068 0.00 46.10 C +ATOM 764 CD GLU A 170 -26.250 14.049 21.495 0.00 44.93 C +ATOM 765 OE1 GLU A 170 -26.858 14.773 20.679 0.00 44.09 O +ATOM 766 OE2 GLU A 170 -26.675 13.816 22.646 0.00 44.20 O +ATOM 767 N HIS A 171 -21.647 16.675 21.421 1.00 47.79 N +ATOM 768 CA HIS A 171 -20.253 17.085 21.357 1.00 45.21 C +ATOM 769 C HIS A 171 -20.034 18.488 21.893 1.00 41.39 C +ATOM 770 O HIS A 171 -20.950 19.307 21.903 1.00 40.45 O +ATOM 771 CB HIS A 171 -19.755 17.012 19.914 1.00 48.67 C +ATOM 772 CG HIS A 171 -20.122 15.742 19.218 1.00 53.43 C +ATOM 773 ND1 HIS A 171 -19.447 14.558 19.430 1.00 55.91 N +ATOM 774 CD2 HIS A 171 -21.114 15.459 18.341 1.00 55.54 C +ATOM 775 CE1 HIS A 171 -20.010 13.601 18.714 1.00 56.08 C +ATOM 776 NE2 HIS A 171 -21.023 14.121 18.045 1.00 55.62 N +ATOM 777 N LEU A 172 -18.814 18.747 22.353 1.00 36.63 N +ATOM 778 CA LEU A 172 -18.447 20.060 22.869 1.00 35.70 C +ATOM 779 C LEU A 172 -18.666 21.096 21.775 1.00 33.55 C +ATOM 780 O LEU A 172 -19.130 22.189 22.034 1.00 32.47 O +ATOM 781 CB LEU A 172 -16.970 20.081 23.291 1.00 32.28 C +ATOM 782 CG LEU A 172 -16.483 21.460 23.696 1.00 31.09 C +ATOM 783 CD1 LEU A 172 -17.201 21.839 24.982 1.00 29.72 C +ATOM 784 CD2 LEU A 172 -14.951 21.487 23.872 1.00 31.63 C +ATOM 785 N LYS A 173 -18.311 20.728 20.548 1.00 34.35 N +ATOM 786 CA LYS A 173 -18.443 21.603 19.384 1.00 35.69 C +ATOM 787 C LYS A 173 -19.849 22.198 19.364 1.00 34.36 C +ATOM 788 O LYS A 173 -20.039 23.412 19.268 1.00 31.97 O +ATOM 789 CB LYS A 173 -18.228 20.782 18.104 1.00 36.76 C +ATOM 790 CG LYS A 173 -17.138 21.282 17.202 1.00 42.16 C +ATOM 791 CD LYS A 173 -16.728 20.195 16.201 1.00 44.61 C +ATOM 792 CE LYS A 173 -17.355 20.404 14.825 1.00 45.79 C +ATOM 793 NZ LYS A 173 -16.300 20.605 13.768 1.00 46.76 N +ATOM 794 N THR A 174 -20.828 21.308 19.442 1.00 33.57 N +ATOM 795 CA THR A 174 -22.223 21.687 19.423 1.00 32.79 C +ATOM 796 C THR A 174 -22.646 22.469 20.665 1.00 31.63 C +ATOM 797 O THR A 174 -23.428 23.409 20.546 1.00 30.06 O +ATOM 798 CB THR A 174 -23.088 20.437 19.218 1.00 33.60 C +ATOM 799 OG1 THR A 174 -22.588 19.732 18.075 1.00 34.76 O +ATOM 800 CG2 THR A 174 -24.555 20.814 18.956 1.00 33.09 C +ATOM 801 N ALA A 175 -22.146 22.106 21.850 1.00 29.71 N +ATOM 802 CA ALA A 175 -22.494 22.876 23.058 1.00 28.83 C +ATOM 803 C ALA A 175 -21.980 24.319 22.929 1.00 27.23 C +ATOM 804 O ALA A 175 -22.637 25.268 23.336 1.00 27.38 O +ATOM 805 CB ALA A 175 -21.879 22.219 24.323 1.00 28.74 C +ATOM 806 N VAL A 176 -20.781 24.473 22.368 1.00 27.20 N +ATOM 807 CA VAL A 176 -20.178 25.787 22.188 1.00 23.89 C +ATOM 808 C VAL A 176 -21.019 26.704 21.276 1.00 22.52 C +ATOM 809 O VAL A 176 -21.242 27.862 21.595 1.00 21.65 O +ATOM 810 CB VAL A 176 -18.743 25.648 21.601 1.00 24.13 C +ATOM 811 CG1 VAL A 176 -18.225 27.030 21.134 1.00 22.26 C +ATOM 812 CG2 VAL A 176 -17.787 25.019 22.667 1.00 25.05 C +ATOM 813 N GLN A 177 -21.484 26.190 20.143 1.00 23.04 N +ATOM 814 CA GLN A 177 -22.271 27.021 19.230 1.00 23.60 C +ATOM 815 C GLN A 177 -23.621 27.314 19.870 1.00 23.71 C +ATOM 816 O GLN A 177 -24.201 28.364 19.638 1.00 24.57 O +ATOM 817 CB GLN A 177 -22.442 26.328 17.873 1.00 24.06 C +ATOM 818 CG GLN A 177 -21.145 26.132 17.108 1.00 25.68 C +ATOM 819 CD GLN A 177 -20.216 27.347 17.177 1.00 24.48 C +ATOM 820 OE1 GLN A 177 -20.662 28.474 17.384 1.00 25.76 O +ATOM 821 NE2 GLN A 177 -18.924 27.112 17.007 1.00 23.57 N +ATOM 822 N MET A 178 -24.121 26.390 20.690 1.00 24.36 N +ATOM 823 CA MET A 178 -25.392 26.629 21.391 1.00 24.82 C +ATOM 824 C MET A 178 -25.184 27.765 22.387 1.00 22.32 C +ATOM 825 O MET A 178 -26.027 28.639 22.506 1.00 22.56 O +ATOM 826 CB MET A 178 -25.863 25.371 22.135 1.00 24.90 C +ATOM 827 CG MET A 178 -26.522 24.318 21.234 1.00 27.13 C +ATOM 828 SD MET A 178 -26.650 22.646 21.996 1.00 32.62 S +ATOM 829 CE MET A 178 -28.041 22.829 23.100 1.00 29.40 C +ATOM 830 N ALA A 179 -24.050 27.751 23.092 1.00 23.70 N +ATOM 831 CA ALA A 179 -23.702 28.787 24.066 1.00 21.70 C +ATOM 832 C ALA A 179 -23.579 30.152 23.386 1.00 22.22 C +ATOM 833 O ALA A 179 -24.056 31.161 23.912 1.00 25.12 O +ATOM 834 CB ALA A 179 -22.387 28.435 24.749 1.00 23.31 C +ATOM 835 N VAL A 180 -22.921 30.183 22.226 1.00 21.54 N +ATOM 836 CA VAL A 180 -22.747 31.417 21.449 1.00 19.50 C +ATOM 837 C VAL A 180 -24.130 31.956 21.086 1.00 19.31 C +ATOM 838 O VAL A 180 -24.420 33.124 21.283 1.00 20.62 O +ATOM 839 CB VAL A 180 -21.911 31.136 20.162 1.00 20.09 C +ATOM 840 CG1 VAL A 180 -22.118 32.256 19.139 1.00 17.39 C +ATOM 841 CG2 VAL A 180 -20.401 30.960 20.526 1.00 20.64 C +ATOM 842 N PHE A 181 -25.001 31.081 20.584 1.00 20.71 N +ATOM 843 CA PHE A 181 -26.376 31.474 20.232 1.00 22.37 C +ATOM 844 C PHE A 181 -27.065 32.086 21.470 1.00 24.46 C +ATOM 845 O PHE A 181 -27.587 33.205 21.432 1.00 24.51 O +ATOM 846 CB PHE A 181 -27.125 30.221 19.735 1.00 19.65 C +ATOM 847 CG PHE A 181 -28.575 30.459 19.359 1.00 24.27 C +ATOM 848 CD1 PHE A 181 -29.548 30.661 20.349 1.00 23.56 C +ATOM 849 CD2 PHE A 181 -28.989 30.348 18.025 1.00 23.07 C +ATOM 850 CE1 PHE A 181 -30.911 30.734 20.035 1.00 23.94 C +ATOM 851 CE2 PHE A 181 -30.350 30.416 17.697 1.00 23.27 C +ATOM 852 CZ PHE A 181 -31.316 30.607 18.696 1.00 24.23 C +ATOM 853 N ILE A 182 -27.062 31.351 22.579 1.00 25.19 N +ATOM 854 CA ILE A 182 -27.680 31.853 23.822 1.00 23.67 C +ATOM 855 C ILE A 182 -27.120 33.213 24.236 1.00 21.13 C +ATOM 856 O ILE A 182 -27.855 34.196 24.455 1.00 21.80 O +ATOM 857 CB ILE A 182 -27.473 30.827 24.984 1.00 24.19 C +ATOM 858 CG1 ILE A 182 -28.412 29.634 24.784 1.00 22.61 C +ATOM 859 CG2 ILE A 182 -27.762 31.500 26.349 1.00 24.64 C +ATOM 860 CD1 ILE A 182 -27.831 28.324 25.278 1.00 26.01 C +ATOM 861 N HIS A 183 -25.803 33.309 24.291 1.00 22.51 N +ATOM 862 CA HIS A 183 -25.211 34.572 24.689 1.00 24.21 C +ATOM 863 C HIS A 183 -25.553 35.752 23.770 1.00 25.89 C +ATOM 864 O HIS A 183 -25.873 36.845 24.254 1.00 27.36 O +ATOM 865 CB HIS A 183 -23.693 34.433 24.790 1.00 26.38 C +ATOM 866 CG HIS A 183 -22.967 35.745 24.771 1.00 29.97 C +ATOM 867 ND1 HIS A 183 -22.610 36.419 25.923 1.00 31.92 N +ATOM 868 CD2 HIS A 183 -22.563 36.524 23.739 1.00 29.04 C +ATOM 869 CE1 HIS A 183 -22.018 37.553 25.599 1.00 32.22 C +ATOM 870 NE2 HIS A 183 -21.977 37.641 24.281 1.00 31.03 N +ATOM 871 N ASN A 184 -25.495 35.547 22.452 1.00 25.73 N +ATOM 872 CA ASN A 184 -25.750 36.646 21.511 1.00 26.33 C +ATOM 873 C ASN A 184 -27.206 37.112 21.480 1.00 29.61 C +ATOM 874 O ASN A 184 -27.478 38.272 21.178 1.00 31.17 O +ATOM 875 CB ASN A 184 -25.315 36.235 20.091 1.00 22.17 C +ATOM 876 CG ASN A 184 -23.790 36.295 19.884 1.00 23.52 C +ATOM 877 OD1 ASN A 184 -23.035 36.780 20.733 1.00 20.18 O +ATOM 878 ND2 ASN A 184 -23.342 35.805 18.737 1.00 20.76 N +ATOM 879 N HIS A 185 -28.135 36.210 21.787 1.00 33.04 N +ATOM 880 CA HIS A 185 -29.567 36.528 21.786 1.00 38.14 C +ATOM 881 C HIS A 185 -30.129 37.037 23.124 1.00 40.46 C +ATOM 882 O HIS A 185 -31.248 37.537 23.167 1.00 40.82 O +ATOM 883 CB HIS A 185 -30.377 35.300 21.357 1.00 38.87 C +ATOM 884 CG HIS A 185 -30.157 34.894 19.933 1.00 40.14 C +ATOM 885 ND1 HIS A 185 -29.172 35.444 19.142 1.00 43.01 N +ATOM 886 CD2 HIS A 185 -30.786 33.978 19.165 1.00 41.78 C +ATOM 887 CE1 HIS A 185 -29.203 34.882 17.950 1.00 42.45 C +ATOM 888 NE2 HIS A 185 -30.173 33.989 17.937 1.00 41.79 N +ATOM 889 N LYS A 186 -29.360 36.893 24.203 1.00 42.84 N +ATOM 890 CA LYS A 186 -29.768 37.337 25.531 1.00 43.89 C +ATOM 891 C LYS A 186 -29.997 38.846 25.528 1.00 45.52 C +ATOM 892 O LYS A 186 -29.076 39.613 25.285 1.00 44.66 O +ATOM 893 CB LYS A 186 -28.675 36.978 26.546 1.00 45.86 C +ATOM 894 CG LYS A 186 -29.158 36.837 27.981 1.00 48.03 C +ATOM 895 CD LYS A 186 -28.177 36.040 28.822 0.00 48.38 C +ATOM 896 CE LYS A 186 -28.798 34.738 29.297 0.00 49.17 C +ATOM 897 NZ LYS A 186 -27.764 33.742 29.690 0.00 49.16 N +ATOM 898 N ARG A 187 -31.227 39.283 25.784 1.00 47.61 N +ATOM 899 CA ARG A 187 -31.499 40.721 25.801 1.00 49.40 C +ATOM 900 C ARG A 187 -31.060 41.313 27.135 1.00 50.54 C +ATOM 901 O ARG A 187 -31.176 40.658 28.168 1.00 51.92 O +ATOM 902 CB ARG A 187 -32.986 40.993 25.559 1.00 47.87 C +ATOM 903 CG ARG A 187 -33.357 41.047 24.084 0.00 45.85 C +ATOM 904 CD ARG A 187 -34.809 40.666 23.848 0.00 43.81 C +ATOM 905 NE ARG A 187 -35.062 40.340 22.447 0.00 41.59 N +ATOM 906 CZ ARG A 187 -36.151 40.706 21.777 0.00 40.20 C +ATOM 907 NH1 ARG A 187 -37.097 41.413 22.379 0.00 39.38 N +ATOM 908 NH2 ARG A 187 -36.294 40.364 20.504 0.00 39.56 N +ATOM 909 N LYS A 188 -30.542 42.541 27.110 1.00 51.93 N +ATOM 910 CA LYS A 188 -30.073 43.216 28.333 1.00 53.14 C +ATOM 911 C LYS A 188 -31.182 43.344 29.382 1.00 52.95 C +ATOM 912 O LYS A 188 -30.927 43.732 30.527 1.00 54.59 O +ATOM 913 CB LYS A 188 -29.526 44.616 28.000 1.00 53.40 C +ATOM 914 CG LYS A 188 -28.732 45.280 29.119 1.00 52.83 C +ATOM 915 CD LYS A 188 -27.326 45.637 28.670 0.00 53.26 C +ATOM 916 CE LYS A 188 -26.391 45.785 29.859 0.00 53.53 C +ATOM 917 NZ LYS A 188 -24.979 45.984 29.434 0.00 54.31 N +ATOM 918 N GLY A 189 -32.409 43.021 28.984 0.00 50.62 N +ATOM 919 CA GLY A 189 -33.533 43.098 29.901 0.00 47.27 C +ATOM 920 C GLY A 189 -34.154 44.479 29.993 0.00 45.36 C +ATOM 921 O GLY A 189 -33.493 45.485 29.739 0.00 45.04 O +ATOM 922 N GLY A 190 -35.432 44.525 30.358 0.00 43.16 N +ATOM 923 CA GLY A 190 -36.125 45.795 30.482 0.00 41.04 C +ATOM 924 C GLY A 190 -36.911 46.167 29.240 0.00 39.29 C +ATOM 925 O GLY A 190 -36.884 45.449 28.240 0.00 39.20 O +ATOM 926 N ILE A 191 -37.614 47.294 29.305 0.00 38.15 N +ATOM 927 CA ILE A 191 -38.412 47.770 28.181 0.00 36.98 C +ATOM 928 C ILE A 191 -37.536 47.939 26.944 0.00 36.93 C +ATOM 929 O ILE A 191 -36.685 48.826 26.890 0.00 36.48 O +ATOM 930 CB ILE A 191 -39.085 49.121 28.509 0.00 36.10 C +ATOM 931 CG1 ILE A 191 -39.909 48.996 29.794 0.00 35.44 C +ATOM 932 CG2 ILE A 191 -39.968 49.560 27.350 0.00 35.81 C +ATOM 933 CD1 ILE A 191 -41.005 47.947 29.730 0.00 34.69 C +ATOM 934 N GLY A 192 -37.755 47.081 25.952 0.00 36.98 N +ATOM 935 CA GLY A 192 -36.972 47.137 24.731 0.00 37.60 C +ATOM 936 C GLY A 192 -35.948 46.020 24.725 0.00 38.05 C +ATOM 937 O GLY A 192 -36.010 45.111 23.897 0.00 37.84 O +ATOM 938 N GLY A 193 -35.006 46.098 25.660 0.00 38.83 N +ATOM 939 CA GLY A 193 -33.966 45.092 25.789 0.00 39.69 C +ATOM 940 C GLY A 193 -33.302 44.623 24.510 0.00 40.18 C +ATOM 941 O GLY A 193 -33.896 43.878 23.730 0.00 40.56 O +ATOM 942 N TYR A 194 -32.064 45.055 24.288 1.00 41.01 N +ATOM 943 CA TYR A 194 -31.333 44.635 23.095 1.00 39.25 C +ATOM 944 C TYR A 194 -30.256 43.617 23.475 1.00 37.54 C +ATOM 945 O TYR A 194 -29.711 43.644 24.578 1.00 35.31 O +ATOM 946 CB TYR A 194 -30.744 45.860 22.376 1.00 40.11 C +ATOM 947 CG TYR A 194 -31.766 46.970 22.210 0.00 38.55 C +ATOM 948 CD1 TYR A 194 -32.168 47.744 23.300 0.00 38.37 C +ATOM 949 CD2 TYR A 194 -32.371 47.210 20.977 0.00 38.44 C +ATOM 950 CE1 TYR A 194 -33.150 48.724 23.169 0.00 37.83 C +ATOM 951 CE2 TYR A 194 -33.355 48.190 20.834 0.00 37.90 C +ATOM 952 CZ TYR A 194 -33.740 48.940 21.934 0.00 37.75 C +ATOM 953 OH TYR A 194 -34.720 49.897 21.802 0.00 37.05 O +ATOM 954 N SER A 195 -29.999 42.681 22.570 1.00 36.27 N +ATOM 955 CA SER A 195 -28.999 41.646 22.794 1.00 34.60 C +ATOM 956 C SER A 195 -27.681 42.049 22.145 1.00 33.51 C +ATOM 957 O SER A 195 -27.629 43.013 21.399 1.00 32.66 O +ATOM 958 CB SER A 195 -29.480 40.342 22.179 1.00 36.45 C +ATOM 959 OG SER A 195 -29.798 40.549 20.819 1.00 37.25 O +ATOM 960 N ALA A 196 -26.611 41.318 22.433 1.00 32.35 N +ATOM 961 CA ALA A 196 -25.322 41.624 21.827 1.00 31.10 C +ATOM 962 C ALA A 196 -25.454 41.527 20.298 1.00 30.20 C +ATOM 963 O ALA A 196 -24.871 42.327 19.553 1.00 30.07 O +ATOM 964 CB ALA A 196 -24.260 40.646 22.349 1.00 29.10 C +ATOM 965 N GLY A 197 -26.242 40.556 19.840 1.00 29.79 N +ATOM 966 CA GLY A 197 -26.447 40.369 18.417 1.00 29.67 C +ATOM 967 C GLY A 197 -27.148 41.531 17.743 1.00 30.49 C +ATOM 968 O GLY A 197 -26.849 41.882 16.591 1.00 27.70 O +ATOM 969 N GLU A 198 -28.109 42.122 18.444 1.00 31.46 N +ATOM 970 CA GLU A 198 -28.834 43.278 17.899 1.00 32.11 C +ATOM 971 C GLU A 198 -27.901 44.490 17.921 1.00 32.03 C +ATOM 972 O GLU A 198 -27.830 45.275 16.956 1.00 30.96 O +ATOM 973 CB GLU A 198 -30.090 43.549 18.746 1.00 33.42 C +ATOM 974 CG GLU A 198 -31.304 42.748 18.272 1.00 36.57 C +ATOM 975 CD GLU A 198 -32.362 42.564 19.325 1.00 36.14 C +ATOM 976 OE1 GLU A 198 -32.111 42.875 20.503 1.00 39.62 O +ATOM 977 OE2 GLU A 198 -33.462 42.099 18.971 1.00 38.62 O +ATOM 978 N ARG A 199 -27.164 44.621 19.019 1.00 31.46 N +ATOM 979 CA ARG A 199 -26.215 45.717 19.200 1.00 32.98 C +ATOM 980 C ARG A 199 -25.128 45.752 18.145 1.00 32.67 C +ATOM 981 O ARG A 199 -24.807 46.827 17.655 1.00 33.75 O +ATOM 982 CB ARG A 199 -25.526 45.632 20.561 1.00 35.34 C +ATOM 983 CG ARG A 199 -26.226 46.345 21.667 1.00 39.03 C +ATOM 984 CD ARG A 199 -25.203 46.778 22.689 1.00 44.76 C +ATOM 985 NE ARG A 199 -24.593 45.610 23.308 1.00 47.96 N +ATOM 986 CZ ARG A 199 -25.263 44.743 24.059 1.00 49.52 C +ATOM 987 NH1 ARG A 199 -26.560 44.930 24.272 1.00 50.81 N +ATOM 988 NH2 ARG A 199 -24.646 43.685 24.584 1.00 49.85 N +ATOM 989 N ILE A 200 -24.546 44.603 17.782 1.00 31.16 N +ATOM 990 CA ILE A 200 -23.487 44.657 16.777 1.00 29.84 C +ATOM 991 C ILE A 200 -23.995 45.121 15.404 1.00 29.79 C +ATOM 992 O ILE A 200 -23.358 45.942 14.740 1.00 28.87 O +ATOM 993 CB ILE A 200 -22.699 43.286 16.660 1.00 29.06 C +ATOM 994 CG1 ILE A 200 -21.547 43.428 15.651 1.00 24.48 C +ATOM 995 CG2 ILE A 200 -23.633 42.151 16.326 1.00 26.16 C +ATOM 996 CD1 ILE A 200 -20.506 42.309 15.688 1.00 20.77 C +ATOM 997 N VAL A 201 -25.136 44.613 14.968 1.00 30.09 N +ATOM 998 CA VAL A 201 -25.667 45.028 13.679 1.00 32.67 C +ATOM 999 C VAL A 201 -25.995 46.535 13.674 1.00 32.89 C +ATOM 1000 O VAL A 201 -25.744 47.234 12.694 1.00 32.44 O +ATOM 1001 CB VAL A 201 -26.914 44.196 13.304 1.00 33.34 C +ATOM 1002 CG1 VAL A 201 -27.825 44.996 12.405 1.00 36.82 C +ATOM 1003 CG2 VAL A 201 -26.481 42.940 12.590 1.00 33.75 C +ATOM 1004 N ASP A 202 -26.540 47.039 14.772 1.00 35.46 N +ATOM 1005 CA ASP A 202 -26.860 48.460 14.850 1.00 37.85 C +ATOM 1006 C ASP A 202 -25.594 49.308 14.836 1.00 37.67 C +ATOM 1007 O ASP A 202 -25.498 50.298 14.103 1.00 37.99 O +ATOM 1008 CB ASP A 202 -27.640 48.768 16.125 1.00 40.20 C +ATOM 1009 CG ASP A 202 -28.286 50.145 16.086 1.00 43.04 C +ATOM 1010 OD1 ASP A 202 -29.092 50.392 15.162 1.00 46.68 O +ATOM 1011 OD2 ASP A 202 -27.988 50.970 16.971 1.00 43.15 O +ATOM 1012 N ILE A 203 -24.612 48.925 15.644 1.00 37.19 N +ATOM 1013 CA ILE A 203 -23.382 49.695 15.681 1.00 36.33 C +ATOM 1014 C ILE A 203 -22.712 49.729 14.313 1.00 37.01 C +ATOM 1015 O ILE A 203 -22.264 50.795 13.880 1.00 38.07 O +ATOM 1016 CB ILE A 203 -22.379 49.141 16.731 1.00 34.92 C +ATOM 1017 CG1 ILE A 203 -22.792 49.592 18.141 1.00 36.50 C +ATOM 1018 CG2 ILE A 203 -20.993 49.704 16.477 1.00 33.56 C +ATOM 1019 CD1 ILE A 203 -22.591 48.552 19.231 1.00 30.44 C +ATOM 1020 N ILE A 204 -22.639 48.577 13.633 1.00 35.64 N +ATOM 1021 CA ILE A 204 -21.990 48.519 12.317 1.00 35.39 C +ATOM 1022 C ILE A 204 -22.810 49.254 11.264 1.00 37.22 C +ATOM 1023 O ILE A 204 -22.243 49.967 10.417 1.00 35.01 O +ATOM 1024 CB ILE A 204 -21.764 47.060 11.803 1.00 34.95 C +ATOM 1025 CG1 ILE A 204 -20.920 46.234 12.796 1.00 33.40 C +ATOM 1026 CG2 ILE A 204 -21.070 47.113 10.458 1.00 34.57 C +ATOM 1027 CD1 ILE A 204 -19.581 46.871 13.133 1.00 34.85 C +ATOM 1028 N ALA A 205 -24.133 49.058 11.307 1.00 37.29 N +ATOM 1029 CA ALA A 205 -25.043 49.714 10.362 1.00 41.03 C +ATOM 1030 C ALA A 205 -24.897 51.221 10.478 1.00 43.40 C +ATOM 1031 O ALA A 205 -24.538 51.908 9.521 1.00 44.84 O +ATOM 1032 CB ALA A 205 -26.482 49.332 10.652 1.00 37.70 C +ATOM 1033 N THR A 206 -25.192 51.729 11.664 1.00 45.24 N +ATOM 1034 CA THR A 206 -25.093 53.150 11.927 1.00 47.30 C +ATOM 1035 C THR A 206 -23.766 53.731 11.454 1.00 47.93 C +ATOM 1036 O THR A 206 -23.722 54.846 10.941 1.00 48.21 O +ATOM 1037 CB THR A 206 -25.228 53.424 13.424 1.00 47.26 C +ATOM 1038 OG1 THR A 206 -26.441 52.837 13.901 1.00 48.83 O +ATOM 1039 CG2 THR A 206 -25.252 54.927 13.695 1.00 47.98 C +ATOM 1040 N ASP A 207 -22.694 52.962 11.629 1.00 49.21 N +ATOM 1041 CA ASP A 207 -21.347 53.384 11.262 1.00 49.92 C +ATOM 1042 C ASP A 207 -21.092 53.337 9.759 1.00 49.72 C +ATOM 1043 O ASP A 207 -20.078 53.921 9.331 1.00 49.65 O +ATOM 1044 CB ASP A 207 -20.327 52.503 11.994 1.00 52.28 C +ATOM 1045 CG ASP A 207 -18.906 53.030 11.887 1.00 53.92 C +ATOM 1046 OD1 ASP A 207 -18.645 54.152 12.363 1.00 56.22 O +ATOM 1047 OD2 ASP A 207 -18.039 52.323 11.336 1.00 54.50 O +ATOM 1048 OXT ASP A 207 -21.900 52.730 9.025 1.00 49.68 O +TER 1049 ASP A 207 +HETATM 1050 O HOH A 208 -2.072 32.109 17.096 1.00 25.03 O +HETATM 1051 O HOH A 209 -31.270 38.745 19.258 1.00 33.95 O +HETATM 1052 O HOH A 210 -19.801 31.060 16.462 1.00 24.70 O +HETATM 1053 O HOH A 211 -30.547 34.083 24.689 1.00 45.17 O +HETATM 1054 O HOH A 212 -24.189 29.794 17.292 1.00 21.20 O +HETATM 1055 O HOH A 213 -15.711 47.101 19.061 1.00 24.35 O +HETATM 1056 O HOH A 214 -16.189 45.450 13.158 1.00 35.06 O +HETATM 1057 O HOH A 215 -26.782 39.236 24.508 1.00 32.12 O +HETATM 1058 O HOH A 216 -5.399 35.400 26.253 1.00 40.39 O +HETATM 1059 O HOH A 217 -11.809 36.340 23.618 1.00 40.17 O +HETATM 1060 O HOH A 218 -18.997 30.976 13.774 1.00 36.31 O +HETATM 1061 O HOH A 219 -11.655 20.445 31.127 1.00 56.42 O +HETATM 1062 O HOH A 220 -8.766 21.047 28.657 1.00 51.18 O +HETATM 1063 O HOH A 221 -5.272 33.435 24.366 1.00 32.04 O +HETATM 1064 O HOH A 222 -21.915 34.124 16.136 1.00 38.06 O +HETATM 1065 O HOH A 223 -16.403 15.732 21.978 1.00 41.32 O +HETATM 1066 O HOH A 224 -31.471 31.902 23.768 1.00 40.41 O +HETATM 1067 O HOH A 225 -9.470 28.206 12.740 1.00 29.41 O +HETATM 1068 O HOH A 226 -0.525 30.155 18.620 1.00 42.81 O +HETATM 1069 O HOH A 227 -12.953 43.428 7.090 1.00 24.55 O +HETATM 1070 O HOH A 228 -22.454 31.494 16.098 1.00 21.40 O +HETATM 1071 O HOH A 229 1.813 31.445 22.823 1.00 38.95 O +HETATM 1072 O HOH A 230 -0.540 31.067 20.994 1.00 44.82 O +HETATM 1073 O HOH A 231 -12.068 28.443 12.196 1.00 39.45 O +HETATM 1074 O HOH A 232 0.148 46.086 14.083 1.00 43.63 O +HETATM 1075 O HOH A 233 1.779 40.086 19.429 1.00 30.89 O +HETATM 1076 O HOH A 234 -29.331 29.964 29.461 1.00 45.35 O +HETATM 1077 O HOH A 235 -32.633 30.916 14.109 1.00 26.52 O +HETATM 1078 O HOH A 236 1.676 31.551 27.021 1.00 38.46 O +HETATM 1079 O HOH A 237 -19.162 17.875 12.593 1.00 49.27 O +HETATM 1080 O HOH A 238 -5.338 28.901 16.985 1.00 43.30 O +HETATM 1081 O HOH A 239 -22.204 54.471 7.032 1.00 42.44 O +HETATM 1082 O HOH A 240 -15.042 37.620 31.776 1.00 51.09 O +HETATM 1083 O HOH A 241 -28.399 31.865 35.080 1.00 51.44 O +HETATM 1084 O HOH A 242 -39.320 39.224 21.971 1.00 43.07 O +HETATM 1085 O HOH A 243 -30.074 31.164 32.057 1.00 43.02 O +HETATM 1086 O HOH A 244 -12.080 49.478 23.358 1.00 41.10 O +HETATM 1087 O HOH A 245 -8.466 28.531 29.962 1.00 46.52 O +HETATM 1088 O HOH A 246 -1.621 39.740 31.456 1.00 38.37 O +HETATM 1089 O HOH A 247 -26.819 37.103 17.389 1.00 37.86 O +HETATM 1090 O HOH A 248 -9.169 46.143 23.663 1.00 54.49 O +HETATM 1091 O HOH A 249 -3.042 43.013 21.479 1.00 47.41 O +HETATM 1092 O HOH A 250 2.641 29.239 12.325 1.00 43.76 O +HETATM 1093 O HOH A 251 -18.350 24.256 31.163 1.00 45.20 O +HETATM 1094 O HOH A 252 1.382 30.524 24.977 1.00 51.26 O +HETATM 1095 O HOH A 253 -28.317 20.206 18.465 1.00 42.05 O +HETATM 1096 O HOH A 254 -17.706 49.828 10.964 1.00 32.57 O +HETATM 1097 O HOH A 255 -7.694 49.409 19.384 1.00 42.13 O +HETATM 1098 O HOH A 256 -3.277 40.411 29.592 1.00 36.06 O +HETATM 1099 O HOH A 257 -15.704 51.839 22.962 1.00 43.14 O +HETATM 1100 O HOH A 258 -29.543 38.693 18.009 1.00 41.05 O +HETATM 1101 O HOH A 259 -16.256 18.969 19.941 1.00 41.08 O +HETATM 1102 O HOH A 260 -27.973 39.921 14.487 1.00 44.65 O +CONECT 59 65 +CONECT 65 59 66 +CONECT 66 65 67 68 +CONECT 67 66 70 +CONECT 68 66 69 74 +CONECT 69 68 +CONECT 70 67 71 +CONECT 71 70 72 73 +CONECT 72 71 +CONECT 73 71 +CONECT 74 68 +CONECT 554 557 +CONECT 557 554 558 +CONECT 558 557 559 560 +CONECT 559 558 562 +CONECT 560 558 561 566 +CONECT 561 560 +CONECT 562 559 563 +CONECT 563 562 564 565 +CONECT 564 563 +CONECT 565 563 +CONECT 566 560 +MASTER 312 0 2 6 4 0 1 6 1101 1 22 12 +END diff --git a/pdbfixer/tests/test_add_hydrogens.py b/pdbfixer/tests/test_add_hydrogens.py new file mode 100644 index 0000000..4ba7ee3 --- /dev/null +++ b/pdbfixer/tests/test_add_hydrogens.py @@ -0,0 +1,26 @@ +import pdbfixer +from pathlib import Path +from io import StringIO + +def test_nonstandard(): + """Test adding hydrogens to nonstandard residues.""" + content = (Path(__file__).parent / "data" / "4JSV.pdb").read_text() + fixer = pdbfixer.PDBFixer(pdbfile=StringIO(content)) + fixer.removeChains(chainIndices=[0, 1, 2]) + fixer.addMissingHydrogens() + for residue in fixer.topology.residues(): + count = sum(1 for atom in residue.atoms() if atom.element.symbol == 'H') + if residue.name == 'ADP': + assert count == 15 + if residue.name in ('MG', 'MGF'): + assert count == 0 + +def test_leaving_atoms(): + """Test adding hydrogens to a nonstandard residue with leaving atoms.""" + content = (Path(__file__).parent / "data" / "1BHL.pdb").read_text() + fixer = pdbfixer.PDBFixer(pdbfile=StringIO(content)) + fixer.addMissingHydrogens() + for residue in fixer.topology.residues(): + count = sum(1 for atom in residue.atoms() if atom.element.symbol == 'H') + if residue.name == 'CAS': + assert count == 10 From 9f7a51e634dbd07a1f9c5f9573ea8edf8652c91d Mon Sep 17 00:00:00 2001 From: peastman Date: Wed, 10 Jul 2024 15:16:38 -0700 Subject: [PATCH 2/5] Build against OpenMM dev version --- devtools/environment-dev.yaml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/devtools/environment-dev.yaml b/devtools/environment-dev.yaml index 7f87225..2db0905 100644 --- a/devtools/environment-dev.yaml +++ b/devtools/environment-dev.yaml @@ -1,10 +1,11 @@ name: pdbfixer-dev channels: + - conda-forge/label/openmm-dev - conda-forge dependencies: - pytest - - openmm + - openmm=8.1.1dev0 - numpy - pip \ No newline at end of file From 43fc61dbbaa9548cb10242a76e0e4f7185a41276 Mon Sep 17 00:00:00 2001 From: peastman Date: Wed, 10 Jul 2024 15:26:13 -0700 Subject: [PATCH 3/5] Fixed typo --- devtools/environment-dev.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/devtools/environment-dev.yaml b/devtools/environment-dev.yaml index 2db0905..d09907b 100644 --- a/devtools/environment-dev.yaml +++ b/devtools/environment-dev.yaml @@ -1,7 +1,7 @@ name: pdbfixer-dev channels: - - conda-forge/label/openmm-dev + - conda-forge/label/openmm_dev - conda-forge dependencies: From 0de38209b87aeb86e84474eeb7aff6ec898d8cf3 Mon Sep 17 00:00:00 2001 From: peastman Date: Wed, 10 Jul 2024 15:53:47 -0700 Subject: [PATCH 4/5] Updated Python versions for CI --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 2c67d8b..e76562d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [3.7, 3.8, 3.9] + python-version: [3.10, 3.11, 3.12] steps: - uses: actions/checkout@v2 From 37b8732ceb2d06a504647cf098e9a6fd13374cf5 Mon Sep 17 00:00:00 2001 From: peastman Date: Wed, 10 Jul 2024 15:55:05 -0700 Subject: [PATCH 5/5] Added required quotes --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index e76562d..b0c5d61 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [3.10, 3.11, 3.12] + python-version: ["3.10", "3.11", "3.12"] steps: - uses: actions/checkout@v2