From b24a52be5d7c57be51231e5c83c2c0c61c092e0e Mon Sep 17 00:00:00 2001 From: Martin Larralde Date: Sat, 14 Sep 2024 15:57:27 +0200 Subject: [PATCH] Add `to_3di` helper function to obtain a `StructureSequence` from an `AtomArray` --- src/biotite/structure/alphabet/__init__.py | 32 +- tests/structure/data/1xso.pdb | 3114 -------------------- tests/structure/data/ids.txt | 3 +- tests/structure/test_3di.py | 123 +- 4 files changed, 47 insertions(+), 3225 deletions(-) delete mode 100644 tests/structure/data/1xso.pdb diff --git a/src/biotite/structure/alphabet/__init__.py b/src/biotite/structure/alphabet/__init__.py index 86278d186..8524b9e6b 100644 --- a/src/biotite/structure/alphabet/__init__.py +++ b/src/biotite/structure/alphabet/__init__.py @@ -6,8 +6,34 @@ NumPy port of the ``foldseek`` code for encoding structures to 3di. """ -__all__ = ["Encoder", "FeatureEncoder", "PartnerIndexEncoder", "VirtualCenterEncoder"] -__author__ = "Martin Larralde " __name__ = "biotite.structure.alphabet" +__author__ = "Martin Larralde" +__all__ = ["Encoder", "StructureSequence", "to_3di"] -from .encoder import Encoder, FeatureEncoder, PartnerIndexEncoder, VirtualCenterEncoder +from .encoder import Encoder +from .sequence import StructureSequence + +def to_3di(array): + r""" + Encode the atoms to the 3di structure alphabet. + + Parameters + ---------- + atoms : AtomArray + The atom array to encode to 3di. All atoms must be part of + a single chain. + + Returns + ------- + sequence : StructureSequence + The encoded structure sequence. + + Note + ---- + To encode atoms in different chains, use :func:`apply_chain_wise` to + return a list with one sequence per chain. + """ + encoder = Encoder() + sequence = StructureSequence() + sequence.code = encoder.encode_atoms(array).filled() + return sequence diff --git a/tests/structure/data/1xso.pdb b/tests/structure/data/1xso.pdb deleted file mode 100644 index 54dbb8522..000000000 --- a/tests/structure/data/1xso.pdb +++ /dev/null @@ -1,3114 +0,0 @@ -HEADER OXIDOREDUCTASE (SUPEROXIDE ACCEPTOR) 14-MAR-95 1XSO -TITLE THREE-DIMENSIONAL STRUCTURE OF XENOPUS LAEVIS CU,ZN SUPEROXIDE -TITLE 2 DISMUTASE B DETERMINED BY X-RAY CRYSTALLOGRAPHY AT 1.5 ANGSTROMS -TITLE 3 RESOLUTION -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: COPPER,ZINC SUPEROXIDE DISMUTASE; -COMPND 3 CHAIN: A, B; -COMPND 4 EC: 1.15.1.1; -COMPND 5 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: XENOPUS LAEVIS; -SOURCE 3 ORGANISM_COMMON: AFRICAN CLAWED FROG; -SOURCE 4 ORGANISM_TAXID: 8355; -SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; -SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; -SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PKK233-2 TRC PROMOTER -KEYWDS OXIDOREDUCTASE (SUPEROXIDE ACCEPTOR) -EXPDTA X-RAY DIFFRACTION -AUTHOR K.DJINOVIC CARUGO,A.CODA,A.BATTISTONI,M.T.CARRI,F.POLTICELLI, -AUTHOR 2 A.DESIDERI,G.ROTILIO,K.S.WILSON,M.BOLOGNESI -REVDAT 5 14-AUG-19 1XSO 1 REMARK -REVDAT 4 17-JUL-19 1XSO 1 REMARK -REVDAT 3 24-FEB-09 1XSO 1 VERSN -REVDAT 2 03-MAY-99 1XSO 1 JRNL -REVDAT 1 10-JUL-95 1XSO 0 -JRNL AUTH K.DJINOVIC CARUGO,A.BATTISTONI,M.T.CARRI,F.POLTICELLI, -JRNL AUTH 2 A.DESIDERI,G.ROTILIO,A.CODA,K.S.WILSON,M.BOLOGNESI -JRNL TITL THREE-DIMENSIONAL STRUCTURE OF XENOPUS LAEVIS CU,ZN -JRNL TITL 2 SUPEROXIDE DISMUTASE B DETERMINED BY X-RAY CRYSTALLOGRAPHY -JRNL TITL 3 AT 1.5 A RESOLUTION. -JRNL REF ACTA CRYSTALLOGR.,SECT.D V. 52 176 1996 -JRNL REFN ISSN 0907-4449 -JRNL PMID 15299740 -JRNL DOI 10.1107/S0907444995007608 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 AUTH D.BORDO,K.DJINOVIC,K.M.BOLOGNESI -REMARK 1 TITL CONSERVED PATTERNS IN THE CU,ZN SUPEROXIDE DISMUTASE FAMILY -REMARK 1 REF J.MOL.BIOL. V. 238 366 1994 -REMARK 1 REFN ISSN 0022-2836 -REMARK 1 REFERENCE 2 -REMARK 1 AUTH K.DJINOVIC CARUGO,K.F.POLTICELLI,A.DESIDERI,G.ROTILIO, -REMARK 1 AUTH 2 K.S.WILSON,M.BOLOGNESI -REMARK 1 TITL CRYSTALLOGRAPHIC STUDY OF AZIDE-INHIBITED BOVINE CU,ZN -REMARK 1 TITL 2 SUPEROXIDE DISMUTASE -REMARK 1 REF J.MOL.BIOL. V. 240 179 1994 -REMARK 1 REFN ISSN 0022-2836 -REMARK 1 REFERENCE 3 -REMARK 1 AUTH K.DJINOVIC CARUGO,K.A.BATTISTONI,M.T.CARRI,F.POLTICELLI, -REMARK 1 AUTH 2 A.DESIDERI,G.ROTILIO,A.CODA,M.BOLOGNESI -REMARK 1 TITL CRYSTAL STRUCTURE OF THE CYANIDE-INHIBITED XENOPUS LAEVIS -REMARK 1 TITL 2 CU,ZN SUPEROXIDE DISMUTASE AT 98 K -REMARK 1 REF FEBS LETT. V. 349 93 1994 -REMARK 1 REFN ISSN 0014-5793 -REMARK 1 REFERENCE 4 -REMARK 1 AUTH K.DJINOVIC CARUGO,K.C.COLLYER,A.CODA,M.T.CARRI,A.BATTISTONI, -REMARK 1 AUTH 2 G.BOTARO,F.POLTICELLI,A.DESIDERI,M.BOLOGNESI -REMARK 1 TITL CRYSTALLISATION AND PRELIMINARY CRYSTALLOGRAPHIC ANALYSIS OF -REMARK 1 TITL 2 RECOMBINANT XENOPUS LAEVIS CU,ZN SUPEROXIDE DISMUTASE B -REMARK 1 REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 194 1008 1993 -REMARK 1 REFN ISSN 0006-291X -REMARK 1 REFERENCE 5 -REMARK 1 AUTH K.DJINOVIC,G.GATTI,L.ANTOLINI,G.PELOSI,A.DESIDERI,M.FALCONI, -REMARK 1 AUTH 2 F.MARMOCCHI,G.ROTILIO,M.BOLOGNESI -REMARK 1 TITL CRYSTAL STRUCTURE OF YEAST CU,ZN SUPEROXIDE DISMUTASE -REMARK 1 REF J.MOL.BIOL. V. 225 791 1992 -REMARK 1 REFN ISSN 0022-2836 -REMARK 2 -REMARK 2 RESOLUTION. 1.49 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : SHELXL-93 -REMARK 3 AUTHORS : G.M.SHELDRICK -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.49 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 10.00 -REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 -REMARK 3 COMPLETENESS FOR RANGE (%) : NULL -REMARK 3 CROSS-VALIDATION METHOD : NULL -REMARK 3 FREE R VALUE TEST SET SELECTION : NULL -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). -REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL -REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.104 -REMARK 3 FREE R VALUE (NO CUTOFF) : 0.169 -REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL -REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL -REMARK 3 -REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). -REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL -REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : NULL -REMARK 3 FREE R VALUE (F>4SIG(F)) : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : NULL -REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : NULL -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 2148 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 4 -REMARK 3 SOLVENT ATOMS : 350 -REMARK 3 -REMARK 3 MODEL REFINEMENT. -REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL -REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL -REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL -REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL -REMARK 3 NUMBER OF RESTRAINTS : NULL -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. -REMARK 3 BOND LENGTHS (A) : 0.022 -REMARK 3 ANGLE DISTANCES (A) : NULL -REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL -REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : NULL -REMARK 3 ZERO CHIRAL VOLUMES (A**3) : NULL -REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL -REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL -REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL -REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL -REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL -REMARK 3 -REMARK 3 BULK SOLVENT MODELING. -REMARK 3 METHOD USED: NULL -REMARK 3 -REMARK 3 STEREOCHEMISTRY TARGET VALUES : NULL -REMARK 3 SPECIAL CASE: NULL -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: RESIDUE 24 IS IN POOR ELECTRON DENSITY. -REMARK 4 -REMARK 4 1XSO 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_1000177308. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : 18-AUG-93 -REMARK 200 TEMPERATURE (KELVIN) : NULL -REMARK 200 PH : NULL -REMARK 200 NUMBER OF CRYSTALS USED : NULL -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : Y -REMARK 200 RADIATION SOURCE : EMBL/DESY, HAMBURG -REMARK 200 BEAMLINE : X31 -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL -REMARK 200 WAVELENGTH OR RANGE (A) : 0.92 -REMARK 200 MONOCHROMATOR : NULL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : IMAGE PLATE -REMARK 200 DETECTOR MANUFACTURER : CUSTOM-MADE -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM -REMARK 200 DATA SCALING SOFTWARE : NULL -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 49209 -REMARK 200 RESOLUTION RANGE HIGH (A) : NULL -REMARK 200 RESOLUTION RANGE LOW (A) : NULL -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : 98.8 -REMARK 200 DATA REDUNDANCY : 4.980 -REMARK 200 R MERGE (I) : 0.07800 -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : NULL -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL -REMARK 200 COMPLETENESS FOR SHELL (%) : NULL -REMARK 200 DATA REDUNDANCY IN SHELL : NULL -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 FOR SHELL : NULL -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: NULL -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL -REMARK 200 SOFTWARE USED: X-PLOR -REMARK 200 STARTING MODEL: NULL -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 49.36 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.43 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: NULL -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -X+1/2,-Y,Z+1/2 -REMARK 290 3555 -X,Y+1/2,-Z+1/2 -REMARK 290 4555 X+1/2,-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 36.72500 -REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 29.38000 -REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 34.47000 -REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 29.38000 -REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 36.72500 -REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 34.47000 -REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 -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 300 REMARK: MTRIX -REMARK 300 THE TRANSFORMATIONS PRESENTED ON MTRIX RECORDS BELOW -REMARK 300 DESCRIBE NON-CRYSTALLOGRAPHIC RELATIONSHIPS AMONG THE -REMARK 300 VARIOUS DOMAINS IN THIS ENTRY. APPLYING THE APPROPRIATE -REMARK 300 MTRIX TRANSFORMATION TO THE RESIDUES LISTED FIRST WILL -REMARK 300 YIELD APPROXIMATE COORDINATES FOR THE RESIDUES LISTED -REMARK 300 SECOND. -REMARK 300 -REMARK 300 APPLIED TO TRANSFORMED TO -REMARK 300 MTRIX RESIDUES RESIDUES RMSD -REMARK 300 M1 A 2 .. A 151 B 2 .. B 151 0.279 -REMARK 300 -REMARK 300 CALCULATED FOR C-ALPHA ATOMS -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 -REMARK 350 TOTAL BURIED SURFACE AREA: 1590 ANGSTROM**2 -REMARK 350 SURFACE AREA OF THE COMPLEX: 13350 ANGSTROM**2 -REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -39.0 KCAL/MOL -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 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 3 NZ -REMARK 480 LYS A 15 CD NZ -REMARK 480 GLN A 23 OE1 NE2 -REMARK 480 ASP A 24 CB -REMARK 480 GLU A 25 CB CG CD OE1 OE2 -REMARK 480 GLU A 34 CD OE1 OE2 -REMARK 480 MET A 56 CG -REMARK 480 GLN A 94 CG -REMARK 480 LYS A 105 CD -REMARK 480 LYS A 120 CE -REMARK 480 LYS A 126 CD CE NZ -REMARK 480 LYS B 3 NZ -REMARK 480 ASP B 13 OD2 -REMARK 480 LYS B 15 CE NZ -REMARK 480 GLN B 23 CG CD OE1 NE2 -REMARK 480 ASP B 24 CG OD1 OD2 -REMARK 480 GLU B 30 OE2 -REMARK 480 LYS B 32 NZ -REMARK 480 ASN B 66 ND2 -REMARK 480 LYS B 96 CD CE NZ -REMARK 480 LYS B 105 CD CE NZ -REMARK 480 LYS B 120 NZ -REMARK 480 LYS B 126 CE NZ -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 167 O HOH A 263 2.09 -REMARK 500 O HOH B 222 O HOH B 298 2.10 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION -REMARK 500 CYS A 6 CB CYS A 6 SG -0.103 -REMARK 500 CYS A 6 CB CYS A 6 SG -0.098 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND ANGLES -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 -REMARK 500 CYS A 6 N - CA - CB ANGL. DEV. = -11.1 DEGREES -REMARK 500 CYS A 6 N - CA - CB ANGL. DEV. = 14.2 DEGREES -REMARK 500 ARG A 113 NE - CZ - NH2 ANGL. DEV. = -3.2 DEGREES -REMARK 500 CYS B 6 CB - CA - C ANGL. DEV. = -13.7 DEGREES -REMARK 500 CYS B 6 N - CA - CB ANGL. DEV. = -19.0 DEGREES -REMARK 500 LEU B 8 N - CA - CB ANGL. DEV. = 12.5 DEGREES -REMARK 500 ASN B 51 CB - CA - C ANGL. DEV. = -16.1 DEGREES -REMARK 500 VAL B 92 N - CA - CB ANGL. DEV. = 16.0 DEGREES -REMARK 500 SER B 100 N - CA - CB ANGL. DEV. = 17.9 DEGREES -REMARK 500 ARG B 141 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES -REMARK 500 SER B 150 N - CA - CB ANGL. DEV. = -13.2 DEGREES -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 ASP A 24 -138.67 56.46 -REMARK 500 ASN A 53 51.00 -115.30 -REMARK 500 ASP B 24 -136.64 50.71 -REMARK 500 ASN B 63 58.35 -145.86 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 620 -REMARK 620 METAL COORDINATION -REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 CU A 1 CU -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HIS A 118 NE2 -REMARK 620 2 HIS A 46 NE2 99.9 -REMARK 620 3 HIS A 44 ND1 90.6 139.7 -REMARK 620 4 HIS A 61 NE2 166.3 90.5 87.1 -REMARK 620 5 HOH A 167 O 87.3 100.6 118.8 82.0 -REMARK 620 N 1 2 3 4 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 ZN A 152 ZN -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 ASP A 81 OD1 -REMARK 620 2 HIS A 78 ND1 112.3 -REMARK 620 3 HIS A 69 ND1 96.7 121.8 -REMARK 620 4 HIS A 61 ND1 105.0 109.4 109.9 -REMARK 620 N 1 2 3 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 CU B 152 CU -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HIS B 44 ND1 -REMARK 620 2 HOH B 159 O 126.0 -REMARK 620 3 HOH B 154 O 89.0 38.4 -REMARK 620 4 HIS B 118 NE2 91.8 89.2 79.5 -REMARK 620 5 HIS B 61 NE2 86.4 80.7 86.7 166.1 -REMARK 620 6 HIS B 46 NE2 137.8 95.3 133.2 97.8 92.8 -REMARK 620 N 1 2 3 4 5 -REMARK 620 -REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL -REMARK 620 ZN B 153 ZN -REMARK 620 N RES CSSEQI ATOM -REMARK 620 1 HIS B 69 ND1 -REMARK 620 2 HIS B 78 ND1 122.4 -REMARK 620 3 ASP B 81 OD1 97.2 111.2 -REMARK 620 4 HIS B 61 ND1 109.4 110.5 104.0 -REMARK 620 N 1 2 3 -REMARK 800 -REMARK 800 SITE -REMARK 800 SITE_IDENTIFIER: A -REMARK 800 EVIDENCE_CODE: UNKNOWN -REMARK 800 SITE_DESCRIPTION: NULL -REMARK 800 -REMARK 800 SITE_IDENTIFIER: B -REMARK 800 EVIDENCE_CODE: UNKNOWN -REMARK 800 SITE_DESCRIPTION: NULL -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC1 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU A 1 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC2 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 152 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC3 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CU B 152 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC4 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 153 -DBREF 1XSO A 2 151 UNP P15107 SODC2_XENLA 1 150 -DBREF 1XSO B 2 151 UNP P15107 SODC2_XENLA 1 150 -SEQADV 1XSO SER A 60 UNP P15107 PRO 60 CONFLICT -SEQADV 1XSO SER B 60 UNP P15107 PRO 60 CONFLICT -SEQRES 1 A 150 VAL LYS ALA VAL CYS VAL LEU ALA GLY SER GLY ASP VAL -SEQRES 2 A 150 LYS GLY VAL VAL HIS PHE GLU GLN GLN ASP GLU GLY ALA -SEQRES 3 A 150 VAL SER VAL GLU GLY LYS ILE GLU GLY LEU THR ASP GLY -SEQRES 4 A 150 LEU HIS GLY PHE HIS ILE HIS VAL PHE GLY ASP ASN THR -SEQRES 5 A 150 ASN GLY CYS MET SER ALA GLY SER HIS PHE ASN PRO GLU -SEQRES 6 A 150 ASN LYS ASN HIS GLY ALA PRO GLY ASP THR ASP ARG HIS -SEQRES 7 A 150 VAL GLY ASP LEU GLY ASN VAL THR ALA GLU GLY GLY VAL -SEQRES 8 A 150 ALA GLN PHE LYS ILE THR ASP SER LEU ILE SER LEU LYS -SEQRES 9 A 150 GLY PRO ASN SER ILE ILE GLY ARG THR ALA VAL VAL HIS -SEQRES 10 A 150 GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY ASN ASP GLU -SEQRES 11 A 150 SER LEU LYS THR GLY ASN ALA GLY GLY ARG LEU ALA CYS -SEQRES 12 A 150 GLY VAL ILE GLY TYR SER PRO -SEQRES 1 B 150 VAL LYS ALA VAL CYS VAL LEU ALA GLY SER GLY ASP VAL -SEQRES 2 B 150 LYS GLY VAL VAL HIS PHE GLU GLN GLN ASP GLU GLY ALA -SEQRES 3 B 150 VAL SER VAL GLU GLY LYS ILE GLU GLY LEU THR ASP GLY -SEQRES 4 B 150 LEU HIS GLY PHE HIS ILE HIS VAL PHE GLY ASP ASN THR -SEQRES 5 B 150 ASN GLY CYS MET SER ALA GLY SER HIS PHE ASN PRO GLU -SEQRES 6 B 150 ASN LYS ASN HIS GLY ALA PRO GLY ASP THR ASP ARG HIS -SEQRES 7 B 150 VAL GLY ASP LEU GLY ASN VAL THR ALA GLU GLY GLY VAL -SEQRES 8 B 150 ALA GLN PHE LYS ILE THR ASP SER LEU ILE SER LEU LYS -SEQRES 9 B 150 GLY PRO ASN SER ILE ILE GLY ARG THR ALA VAL VAL HIS -SEQRES 10 B 150 GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY ASN ASP GLU -SEQRES 11 B 150 SER LEU LYS THR GLY ASN ALA GLY GLY ARG LEU ALA CYS -SEQRES 12 B 150 GLY VAL ILE GLY TYR SER PRO -HET CU A 1 1 -HET ZN A 152 1 -HET CU B 152 1 -HET ZN B 153 1 -HETNAM CU COPPER (II) ION -HETNAM ZN ZINC ION -FORMUL 3 CU 2(CU 2+) -FORMUL 4 ZN 2(ZN 2+) -FORMUL 7 HOH *350(H2 O) -HELIX 1 1 GLY A 54 ALA A 58 5 5 -HELIX 2 2 GLU A 131 THR A 135 5 5 -HELIX 3 3 GLY B 54 SER B 57 5 4 -HELIX 4 4 SER B 132 THR B 135 1 4 -SHEET 1 A 4 LYS A 3 LEU A 8 0 -SHEET 2 A 4 LYS A 15 GLN A 22 -1 N PHE A 20 O ALA A 4 -SHEET 3 A 4 VAL A 27 GLU A 34 -1 N GLU A 34 O LYS A 15 -SHEET 4 A 4 VAL A 92 ASP A 99 -1 N ASP A 99 O VAL A 27 -SHEET 1 B 2 GLY A 39 GLY A 42 0 -SHEET 2 B 2 ASN A 84 ALA A 87 -1 N ALA A 87 O GLY A 39 -SHEET 1 C 3 PHE A 43 HIS A 46 0 -SHEET 2 C 3 THR A 114 HIS A 118 -1 N VAL A 116 O HIS A 44 -SHEET 3 C 3 ARG A 141 VAL A 146 -1 N GLY A 145 O ALA A 115 -SHEET 1 D 4 LYS B 3 LEU B 8 0 -SHEET 2 D 4 LYS B 15 GLU B 21 -1 N PHE B 20 O ALA B 4 -SHEET 3 D 4 VAL B 27 GLU B 34 -1 N GLU B 34 O LYS B 15 -SHEET 4 D 4 VAL B 92 ASP B 99 -1 N ASP B 99 O VAL B 27 -SHEET 1 E 2 GLY B 39 GLY B 42 0 -SHEET 2 E 2 ASN B 84 ALA B 87 -1 N ALA B 87 O GLY B 39 -SHEET 1 F 3 PHE B 43 HIS B 46 0 -SHEET 2 F 3 THR B 114 HIS B 118 -1 N VAL B 116 O HIS B 44 -SHEET 3 F 3 ARG B 141 VAL B 146 -1 N GLY B 145 O ALA B 115 -SSBOND 1 CYS A 55 CYS A 144 1555 1555 2.02 -SSBOND 2 CYS B 55 CYS B 144 1555 1555 2.04 -LINK CU CU A 1 NE2 HIS A 118 1555 1555 2.11 -LINK CU CU A 1 NE2 HIS A 46 1555 1555 2.21 -LINK CU CU A 1 ND1 HIS A 44 1555 1555 2.00 -LINK CU CU A 1 NE2 HIS A 61 1555 1555 2.08 -LINK CU CU A 1 O HOH A 167 1555 1555 2.26 -LINK ZN ZN A 152 OD1 ASP A 81 1555 1555 2.00 -LINK ZN ZN A 152 ND1 HIS A 78 1555 1555 2.06 -LINK ZN ZN A 152 ND1 HIS A 69 1555 1555 2.07 -LINK ZN ZN A 152 ND1 HIS A 61 1555 1555 2.04 -LINK CU CU B 152 ND1 HIS B 44 1555 1555 2.02 -LINK CU CU B 152 O HOH B 159 1555 1555 2.40 -LINK CU CU B 152 O HOH B 154 1555 1555 2.49 -LINK CU CU B 152 NE2 HIS B 118 1555 1555 2.07 -LINK CU CU B 152 NE2 HIS B 61 1555 1555 2.08 -LINK CU CU B 152 NE2 HIS B 46 1555 1555 2.20 -LINK ZN ZN B 153 ND1 HIS B 69 1555 1555 2.04 -LINK ZN ZN B 153 ND1 HIS B 78 1555 1555 2.00 -LINK ZN ZN B 153 OD1 ASP B 81 1555 1555 1.97 -LINK ZN ZN B 153 ND1 HIS B 61 1555 1555 2.02 -SITE 1 A 9 HIS A 44 HIS A 46 HIS A 61 HIS A 118 -SITE 2 A 9 HIS A 69 HIS A 78 ASP A 81 CU A 1 -SITE 3 A 9 ZN A 152 -SITE 1 B 9 HIS B 44 HIS B 46 HIS B 61 HIS B 118 -SITE 2 B 9 HIS B 69 HIS B 78 ASP B 81 CU B 152 -SITE 3 B 9 ZN B 153 -SITE 1 AC1 5 HIS A 44 HIS A 46 HIS A 61 HIS A 118 -SITE 2 AC1 5 HOH A 167 -SITE 1 AC2 4 HIS A 61 HIS A 69 HIS A 78 ASP A 81 -SITE 1 AC3 6 HIS B 44 HIS B 46 HIS B 61 HIS B 118 -SITE 2 AC3 6 HOH B 154 HOH B 159 -SITE 1 AC4 4 HIS B 61 HIS B 69 HIS B 78 ASP B 81 -CRYST1 73.450 68.940 58.760 90.00 90.00 90.00 P 21 21 21 8 -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 0.013615 0.000000 0.000000 0.00000 -SCALE2 0.000000 0.014505 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.017018 0.00000 -MTRIX1 1 0.987830 -0.010290 -0.155220 1.43777 1 -MTRIX2 1 -0.008360 -0.999880 0.013070 33.15571 1 -MTRIX3 1 -0.155330 -0.011610 -0.987790 17.07902 1 -ATOM 1 N VAL A 2 34.073 13.737 -6.547 1.00 28.31 N -ATOM 2 CA VAL A 2 33.152 13.559 -5.393 1.00 23.48 C -ATOM 3 C VAL A 2 31.781 14.171 -5.689 1.00 16.45 C -ATOM 4 O VAL A 2 31.715 15.192 -6.369 1.00 16.89 O -ATOM 5 CB VAL A 2 33.724 14.108 -4.107 1.00 35.69 C -ATOM 6 CG1 VAL A 2 34.755 15.173 -4.267 1.00 50.19 C -ATOM 7 CG2 VAL A 2 32.642 14.513 -3.113 1.00 52.13 C -ATOM 8 N LYS A 3 30.706 13.614 -5.155 1.00 15.93 N -ATOM 9 CA LYS A 3 29.362 14.134 -5.338 1.00 13.50 C -ATOM 10 C LYS A 3 28.720 14.319 -3.952 1.00 12.18 C -ATOM 11 O LYS A 3 28.982 13.552 -3.017 1.00 13.42 O -ATOM 12 CB LYS A 3 28.527 13.141 -6.151 1.00 18.20 C -ATOM 13 CG LYS A 3 29.001 12.987 -7.623 1.00 24.30 C -ATOM 14 CD LYS A 3 28.217 11.853 -8.317 1.00 35.54 C -ATOM 15 CE LYS A 3 27.014 12.388 -9.057 1.00 46.02 C -ATOM 16 NZ LYS A 3 26.177 11.303 -9.644 0.00 45.92 N -ATOM 17 N ALA A 4 27.868 15.333 -3.851 1.00 12.48 N -ATOM 18 CA ALA A 4 27.168 15.609 -2.628 1.00 9.38 C -ATOM 19 C ALA A 4 25.731 16.038 -2.980 1.00 9.15 C -ATOM 20 O ALA A 4 25.441 16.334 -4.144 1.00 10.93 O -ATOM 21 CB ALA A 4 27.866 16.655 -1.813 1.00 13.10 C -ATOM 22 N VAL A 5 24.861 16.030 -1.995 1.00 10.24 N -ATOM 23 CA VAL A 5 23.437 16.346 -2.221 1.00 9.05 C -ATOM 24 C VAL A 5 22.881 16.966 -0.919 1.00 9.05 C -ATOM 25 O VAL A 5 23.397 16.751 0.149 1.00 9.56 O -ATOM 26 CB VAL A 5 22.638 15.103 -2.622 1.00 9.69 C -ATOM 27 CG1 VAL A 5 22.540 14.074 -1.490 1.00 13.37 C -ATOM 28 CG2 VAL A 5 21.263 15.376 -3.188 1.00 14.22 C -ATOM 29 N CYS A 6 21.789 17.734 -1.084 1.00 10.15 N -ATOM 30 CA CYS A 6 21.056 18.270 0.063 1.00 10.03 C -ATOM 31 C CYS A 6 19.554 18.254 -0.260 1.00 10.30 C -ATOM 32 O CYS A 6 19.224 18.572 -1.405 1.00 11.96 O -ATOM 33 CB ACYS A 6 21.438 19.816 -0.079 0.50 12.85 C -ATOM 34 CB BCYS A 6 21.428 19.604 0.838 0.50 8.66 C -ATOM 35 SG ACYS A 6 20.948 20.797 1.232 0.50 17.76 S -ATOM 36 SG BCYS A 6 21.325 20.953 -0.214 0.50 11.63 S -ATOM 37 N VAL A 7 18.749 17.919 0.704 1.00 11.12 N -ATOM 38 CA VAL A 7 17.293 18.033 0.592 1.00 9.89 C -ATOM 39 C VAL A 7 16.860 19.252 1.455 1.00 9.75 C -ATOM 40 O VAL A 7 17.198 19.288 2.636 1.00 12.42 O -ATOM 41 CB VAL A 7 16.620 16.787 1.095 1.00 12.30 C -ATOM 42 CG1 VAL A 7 15.120 16.901 1.105 1.00 18.01 C -ATOM 43 CG2 VAL A 7 17.101 15.587 0.215 1.00 18.15 C -ATOM 44 N LEU A 8 16.239 20.231 0.812 1.00 10.55 N -ATOM 45 CA LEU A 8 15.809 21.425 1.471 1.00 11.20 C -ATOM 46 C LEU A 8 14.346 21.278 1.936 1.00 10.03 C -ATOM 47 O LEU A 8 13.468 20.828 1.206 1.00 16.00 O -ATOM 48 CB ALEU A 8 15.930 22.698 0.630 0.50 14.60 C -ATOM 49 CB BLEU A 8 15.816 22.579 0.453 0.50 14.13 C -ATOM 50 CG ALEU A 8 17.352 23.247 0.421 0.50 14.79 C -ATOM 51 CG BLEU A 8 17.154 22.859 -0.252 0.50 11.84 C -ATOM 52 CD1ALEU A 8 18.066 22.421 -0.650 0.50 18.64 C -ATOM 53 CD1BLEU A 8 16.971 23.972 -1.288 0.50 10.45 C -ATOM 54 CD2ALEU A 8 17.328 24.688 -0.052 0.50 24.54 C -ATOM 55 CD2BLEU A 8 18.209 23.329 0.737 0.50 12.11 C -ATOM 56 N ALA A 9 14.122 21.661 3.169 1.00 11.64 N -ATOM 57 CA ALA A 9 12.844 21.656 3.818 1.00 12.96 C -ATOM 58 C ALA A 9 12.792 22.775 4.845 1.00 13.33 C -ATOM 59 O ALA A 9 13.835 23.229 5.310 1.00 13.60 O -ATOM 60 CB ALA A 9 12.533 20.319 4.455 1.00 19.38 C -ATOM 61 N GLY A 10 11.572 23.166 5.206 1.00 16.05 N -ATOM 62 CA GLY A 10 11.401 24.215 6.207 1.00 17.91 C -ATOM 63 C GLY A 10 10.076 24.122 6.899 1.00 20.95 C -ATOM 64 O GLY A 10 9.398 23.074 6.829 1.00 30.35 O -ATOM 65 N SER A 11 9.660 25.230 7.515 1.00 28.90 N -ATOM 66 CA SER A 11 8.473 25.378 8.288 1.00 33.67 C -ATOM 67 C SER A 11 7.214 25.473 7.423 1.00 32.38 C -ATOM 68 O SER A 11 6.097 25.320 7.934 1.00 44.38 O -ATOM 69 CB SER A 11 8.537 26.658 9.182 1.00 40.97 C -ATOM 70 OG SER A 11 9.631 27.484 8.718 1.00 70.77 O -ATOM 71 N GLY A 12 7.396 25.735 6.144 1.00 29.99 N -ATOM 72 CA GLY A 12 6.269 25.847 5.235 1.00 28.31 C -ATOM 73 C GLY A 12 6.374 24.777 4.126 1.00 29.84 C -ATOM 74 O GLY A 12 6.829 23.674 4.348 1.00 36.56 O -ATOM 75 N ASP A 13 5.937 25.177 2.947 1.00 29.43 N -ATOM 76 CA ASP A 13 5.815 24.354 1.792 1.00 27.65 C -ATOM 77 C ASP A 13 6.961 24.412 0.823 1.00 22.64 C -ATOM 78 O ASP A 13 6.916 23.836 -0.259 1.00 32.78 O -ATOM 79 CB ASP A 13 4.480 24.548 1.083 1.00 35.38 C -ATOM 80 CG ASP A 13 3.347 23.837 1.819 1.00 45.27 C -ATOM 81 OD1 ASP A 13 2.763 24.428 2.733 1.00 58.41 O -ATOM 82 OD2 ASP A 13 3.046 22.688 1.420 1.00 64.46 O -ATOM 83 N VAL A 14 7.971 25.197 1.176 1.00 18.76 N -ATOM 84 CA VAL A 14 9.131 25.297 0.270 1.00 13.82 C -ATOM 85 C VAL A 14 9.987 24.060 0.436 1.00 15.52 C -ATOM 86 O VAL A 14 10.393 23.643 1.515 1.00 17.81 O -ATOM 87 CB VAL A 14 9.948 26.548 0.611 1.00 15.19 C -ATOM 88 CG1 VAL A 14 11.191 26.592 -0.283 1.00 18.65 C -ATOM 89 CG2 VAL A 14 9.135 27.799 0.543 1.00 20.10 C -ATOM 90 N LYS A 15 10.319 23.403 -0.694 1.00 15.51 N -ATOM 91 CA LYS A 15 11.115 22.187 -0.632 1.00 16.83 C -ATOM 92 C LYS A 15 11.943 22.088 -1.912 1.00 14.44 C -ATOM 93 O LYS A 15 11.611 22.688 -2.932 1.00 21.04 O -ATOM 94 CB LYS A 15 10.150 20.975 -0.540 1.00 19.63 C -ATOM 95 CG LYS A 15 9.272 20.844 -1.774 1.00 30.40 C -ATOM 96 CD LYS A 15 8.392 19.604 -1.697 0.00 40.98 C -ATOM 97 CE LYS A 15 8.319 18.890 -3.040 1.00 50.85 C -ATOM 98 NZ LYS A 15 6.911 18.619 -3.443 0.00 51.06 N -ATOM 99 N GLY A 16 13.048 21.336 -1.855 1.00 14.81 N -ATOM 100 CA GLY A 16 13.847 21.198 -3.088 1.00 16.73 C -ATOM 101 C GLY A 16 14.993 20.218 -2.881 1.00 12.41 C -ATOM 102 O GLY A 16 15.118 19.629 -1.798 1.00 13.92 O -ATOM 103 N VAL A 17 15.777 20.067 -3.917 1.00 11.00 N -ATOM 104 CA VAL A 17 16.936 19.211 -3.933 1.00 12.41 C -ATOM 105 C VAL A 17 18.055 19.934 -4.702 1.00 9.37 C -ATOM 106 O VAL A 17 17.836 20.513 -5.742 1.00 13.60 O -ATOM 107 CB VAL A 17 16.635 17.858 -4.617 1.00 16.16 C -ATOM 108 CG1 VAL A 17 17.933 16.983 -4.557 1.00 21.33 C -ATOM 109 CG2 VAL A 17 15.541 17.118 -3.839 1.00 19.65 C -ATOM 110 N VAL A 18 19.260 19.869 -4.148 1.00 9.94 N -ATOM 111 CA VAL A 18 20.416 20.485 -4.798 1.00 9.53 C -ATOM 112 C VAL A 18 21.530 19.434 -4.890 1.00 11.28 C -ATOM 113 O VAL A 18 21.787 18.785 -3.871 1.00 12.29 O -ATOM 114 CB VAL A 18 20.914 21.712 -4.106 1.00 12.36 C -ATOM 115 CG1 VAL A 18 22.092 22.387 -4.836 1.00 14.34 C -ATOM 116 CG2 VAL A 18 19.804 22.705 -3.841 1.00 17.74 C -ATOM 117 N HIS A 19 22.094 19.284 -6.044 1.00 11.05 N -ATOM 118 CA HIS A 19 23.225 18.356 -6.269 1.00 10.79 C -ATOM 119 C HIS A 19 24.527 19.153 -6.473 1.00 11.77 C -ATOM 120 O HIS A 19 24.547 20.205 -7.093 1.00 13.93 O -ATOM 121 CB HIS A 19 22.906 17.530 -7.527 1.00 18.16 C -ATOM 122 CG HIS A 19 21.858 16.494 -7.322 1.00 26.17 C -ATOM 123 ND1 HIS A 19 22.149 15.200 -6.888 1.00 28.19 N -ATOM 124 CD2 HIS A 19 20.525 16.560 -7.452 1.00 32.51 C -ATOM 125 CE1 HIS A 19 21.056 14.541 -6.758 1.00 32.39 C -ATOM 126 NE2 HIS A 19 20.028 15.310 -7.102 1.00 34.60 N -ATOM 127 N PHE A 20 25.624 18.585 -6.022 1.00 9.83 N -ATOM 128 CA PHE A 20 26.968 19.172 -6.100 1.00 12.03 C -ATOM 129 C PHE A 20 27.942 18.147 -6.687 1.00 9.07 C -ATOM 130 O PHE A 20 27.894 16.986 -6.255 1.00 14.12 O -ATOM 131 CB PHE A 20 27.515 19.547 -4.693 1.00 12.18 C -ATOM 132 CG PHE A 20 26.653 20.512 -3.924 1.00 11.00 C -ATOM 133 CD1 PHE A 20 25.616 20.065 -3.140 1.00 12.47 C -ATOM 134 CD2 PHE A 20 26.878 21.873 -3.975 1.00 13.18 C -ATOM 135 CE1 PHE A 20 24.793 20.939 -2.448 1.00 16.60 C -ATOM 136 CE2 PHE A 20 26.087 22.766 -3.255 1.00 14.69 C -ATOM 137 CZ PHE A 20 25.058 22.309 -2.487 1.00 14.50 C -ATOM 138 N GLU A 21 28.823 18.552 -7.570 1.00 12.83 N -ATOM 139 CA GLU A 21 29.844 17.619 -8.065 1.00 14.69 C -ATOM 140 C GLU A 21 31.164 18.352 -8.312 1.00 13.97 C -ATOM 141 O GLU A 21 31.149 19.496 -8.796 1.00 15.94 O -ATOM 142 CB GLU A 21 29.326 16.999 -9.393 1.00 20.69 C -ATOM 143 CG GLU A 21 30.257 16.013 -10.048 1.00 29.92 C -ATOM 144 CD GLU A 21 29.536 15.164 -11.106 1.00 41.21 C -ATOM 145 OE1 GLU A 21 28.388 15.478 -11.456 1.00 52.62 O -ATOM 146 OE2 GLU A 21 30.164 14.178 -11.578 1.00 52.64 O -ATOM 147 N GLN A 22 32.268 17.697 -8.014 1.00 15.32 N -ATOM 148 CA GLN A 22 33.617 18.261 -8.189 1.00 14.46 C -ATOM 149 C GLN A 22 34.546 17.130 -8.669 1.00 18.34 C -ATOM 150 O GLN A 22 34.525 16.056 -8.055 1.00 20.98 O -ATOM 151 CB GLN A 22 34.120 18.672 -6.771 1.00 15.81 C -ATOM 152 CG GLN A 22 35.452 19.443 -6.847 1.00 17.90 C -ATOM 153 CD GLN A 22 35.878 19.981 -5.501 1.00 14.30 C -ATOM 154 OE1 GLN A 22 35.529 19.359 -4.472 1.00 18.17 O -ATOM 155 NE2 GLN A 22 36.611 21.049 -5.457 1.00 20.19 N -ATOM 156 N GLN A 23 35.390 17.434 -9.608 1.00 23.46 N -ATOM 157 CA GLN A 23 36.458 16.472 -10.044 1.00 35.24 C -ATOM 158 C GLN A 23 37.800 17.106 -9.624 1.00 40.86 C -ATOM 159 O GLN A 23 37.933 18.327 -9.780 1.00 42.23 O -ATOM 160 CB GLN A 23 36.449 16.399 -11.583 1.00 43.56 C -ATOM 161 CG GLN A 23 35.070 16.023 -12.141 1.00 58.92 C -ATOM 162 CD GLN A 23 34.638 14.646 -11.665 1.00 65.75 C -ATOM 163 OE1 GLN A 23 34.824 14.293 -10.504 0.00 63.64 O -ATOM 164 NE2 GLN A 23 34.062 13.867 -12.568 0.00 67.55 N -ATOM 165 N ASP A 24 38.709 16.324 -9.102 1.00 49.68 N -ATOM 166 CA ASP A 24 39.992 16.859 -8.599 1.00 54.75 C -ATOM 167 C ASP A 24 39.708 17.933 -7.547 1.00 51.49 C -ATOM 168 O ASP A 24 38.788 17.754 -6.731 1.00 44.08 O -ATOM 169 CB ASP A 24 40.923 17.294 -9.667 0.00 61.28 C -ATOM 170 CG ASP A 24 40.415 18.040 -10.847 1.00 67.23 C -ATOM 171 OD1 ASP A 24 39.675 17.468 -11.693 1.00 88.65 O -ATOM 172 OD2 ASP A 24 40.826 19.230 -11.048 1.00 82.64 O -ATOM 173 N GLU A 25 40.443 19.021 -7.568 1.00 47.81 N -ATOM 174 CA GLU A 25 40.160 20.153 -6.631 1.00 42.14 C -ATOM 175 C GLU A 25 39.675 21.334 -7.469 1.00 36.95 C -ATOM 176 O GLU A 25 39.955 22.496 -7.223 1.00 45.86 O -ATOM 177 CB GLU A 25 41.460 20.522 -5.912 0.00 41.53 C -ATOM 178 CG GLU A 25 42.518 19.432 -5.947 0.00 41.54 C -ATOM 179 CD GLU A 25 43.919 19.983 -6.125 0.00 41.41 C -ATOM 180 OE1 GLU A 25 44.311 20.257 -7.279 0.00 41.37 O -ATOM 181 OE2 GLU A 25 44.629 20.145 -5.110 0.00 41.34 O -ATOM 182 N GLY A 25A 38.940 21.006 -8.547 1.00 35.16 N -ATOM 183 CA GLY A 25A 38.466 22.062 -9.438 1.00 30.84 C -ATOM 184 C GLY A 25A 37.135 22.649 -9.008 1.00 26.52 C -ATOM 185 O GLY A 25A 36.678 22.555 -7.874 1.00 24.92 O -ATOM 186 N ALA A 26 36.494 23.327 -9.945 1.00 21.09 N -ATOM 187 CA ALA A 26 35.247 23.996 -9.627 1.00 18.86 C -ATOM 188 C ALA A 26 34.175 23.013 -9.279 1.00 17.00 C -ATOM 189 O ALA A 26 34.135 21.860 -9.696 1.00 23.20 O -ATOM 190 CB ALA A 26 34.834 24.884 -10.819 1.00 24.73 C -ATOM 191 N VAL A 27 33.241 23.494 -8.492 1.00 13.48 N -ATOM 192 CA VAL A 27 32.081 22.686 -8.152 1.00 14.56 C -ATOM 193 C VAL A 27 30.869 23.108 -9.008 1.00 14.24 C -ATOM 194 O VAL A 27 30.552 24.277 -9.114 1.00 15.24 O -ATOM 195 CB VAL A 27 31.716 22.923 -6.662 1.00 13.92 C -ATOM 196 CG1 VAL A 27 30.493 22.048 -6.301 1.00 19.33 C -ATOM 197 CG2 VAL A 27 32.934 22.549 -5.797 1.00 15.63 C -ATOM 198 N SER A 28 30.220 22.107 -9.575 1.00 13.48 N -ATOM 199 CA SER A 28 28.974 22.252 -10.310 1.00 14.67 C -ATOM 200 C SER A 28 27.792 22.043 -9.351 1.00 13.93 C -ATOM 201 O SER A 28 27.756 21.094 -8.573 1.00 17.34 O -ATOM 202 CB ASER A 28 28.919 21.102 -11.356 0.50 18.05 C -ATOM 203 CB BSER A 28 28.625 21.232 -11.423 0.50 19.06 C -ATOM 204 OG ASER A 28 27.816 21.279 -12.203 0.50 28.68 O -ATOM 205 OG BSER A 28 29.592 21.274 -12.431 0.50 24.87 O -ATOM 206 N VAL A 29 26.853 23.000 -9.328 1.00 13.74 N -ATOM 207 CA VAL A 29 25.682 23.053 -8.496 1.00 15.89 C -ATOM 208 C VAL A 29 24.422 23.104 -9.380 1.00 15.59 C -ATOM 209 O VAL A 29 24.280 23.971 -10.198 1.00 20.04 O -ATOM 210 CB VAL A 29 25.674 24.355 -7.628 1.00 16.00 C -ATOM 211 CG1 VAL A 29 24.518 24.277 -6.622 1.00 19.58 C -ATOM 212 CG2 VAL A 29 27.001 24.399 -6.810 1.00 15.89 C -ATOM 213 N GLU A 30 23.571 22.077 -9.172 1.00 13.64 N -ATOM 214 CA GLU A 30 22.334 22.000 -9.928 1.00 12.63 C -ATOM 215 C GLU A 30 21.185 21.737 -8.935 1.00 13.05 C -ATOM 216 O GLU A 30 21.220 20.787 -8.166 1.00 15.94 O -ATOM 217 CB GLU A 30 22.355 20.776 -10.883 1.00 21.60 C -ATOM 218 CG GLU A 30 23.527 20.738 -11.775 1.00 37.75 C -ATOM 219 CD GLU A 30 23.374 19.702 -12.892 1.00 53.71 C -ATOM 220 OE1 GLU A 30 22.209 19.456 -13.270 1.00 67.15 O -ATOM 221 OE2 GLU A 30 24.415 19.197 -13.327 1.00 79.49 O -ATOM 222 N GLY A 31 20.151 22.550 -9.031 1.00 12.66 N -ATOM 223 CA GLY A 31 19.066 22.396 -8.129 1.00 15.87 C -ATOM 224 C GLY A 31 17.707 22.763 -8.686 1.00 13.13 C -ATOM 225 O GLY A 31 17.637 23.455 -9.703 1.00 14.30 O -ATOM 226 N LYS A 32 16.679 22.375 -7.937 1.00 11.52 N -ATOM 227 CA LYS A 32 15.275 22.688 -8.200 1.00 11.89 C -ATOM 228 C LYS A 32 14.603 22.912 -6.843 1.00 10.60 C -ATOM 229 O LYS A 32 14.725 22.096 -5.939 1.00 14.62 O -ATOM 230 CB LYS A 32 14.527 21.623 -8.979 1.00 16.47 C -ATOM 231 CG LYS A 32 13.091 21.888 -9.238 1.00 23.20 C -ATOM 232 CD LYS A 32 12.425 20.818 -10.112 1.00 36.35 C -ATOM 233 CE LYS A 32 11.137 21.392 -10.713 1.00 46.45 C -ATOM 234 NZ LYS A 32 10.244 20.389 -11.350 1.00 52.66 N -ATOM 235 N ILE A 33 13.985 24.065 -6.724 1.00 13.16 N -ATOM 236 CA ILE A 33 13.292 24.464 -5.502 1.00 12.00 C -ATOM 237 C ILE A 33 11.876 24.938 -5.898 1.00 11.66 C -ATOM 238 O ILE A 33 11.722 25.687 -6.806 1.00 17.40 O -ATOM 239 CB ILE A 33 14.019 25.637 -4.806 1.00 14.47 C -ATOM 240 CG1 ILE A 33 15.499 25.286 -4.570 1.00 15.29 C -ATOM 241 CG2 ILE A 33 13.354 25.923 -3.451 1.00 16.22 C -ATOM 242 CD1 ILE A 33 16.325 26.397 -4.014 1.00 20.57 C -ATOM 243 N GLU A 34 10.915 24.351 -5.200 1.00 14.07 N -ATOM 244 CA GLU A 34 9.517 24.617 -5.408 1.00 13.72 C -ATOM 245 C GLU A 34 8.885 25.324 -4.213 1.00 14.55 C -ATOM 246 O GLU A 34 9.198 25.122 -3.064 1.00 17.60 O -ATOM 247 CB GLU A 34 8.752 23.337 -5.733 1.00 20.88 C -ATOM 248 CG GLU A 34 9.372 22.507 -6.852 1.00 26.88 C -ATOM 249 CD GLU A 34 8.591 21.241 -7.134 0.00 25.76 C -ATOM 250 OE1 GLU A 34 8.356 20.463 -6.185 0.00 24.87 O -ATOM 251 OE2 GLU A 34 8.210 21.023 -8.302 0.00 26.52 O -ATOM 252 N GLY A 35 7.880 26.181 -4.501 1.00 14.08 N -ATOM 253 CA GLY A 35 7.135 26.860 -3.516 1.00 14.78 C -ATOM 254 C GLY A 35 7.550 28.296 -3.223 1.00 14.10 C -ATOM 255 O GLY A 35 7.143 28.860 -2.249 1.00 21.11 O -ATOM 256 N LEU A 36 8.418 28.817 -4.084 1.00 14.63 N -ATOM 257 CA LEU A 36 8.955 30.170 -3.923 1.00 13.64 C -ATOM 258 C LEU A 36 8.065 31.187 -4.602 1.00 15.15 C -ATOM 259 O LEU A 36 7.545 30.960 -5.681 1.00 20.62 O -ATOM 260 CB LEU A 36 10.356 30.233 -4.559 1.00 14.53 C -ATOM 261 CG LEU A 36 11.472 29.488 -3.853 1.00 15.36 C -ATOM 262 CD1 LEU A 36 12.754 29.551 -4.767 1.00 19.87 C -ATOM 263 CD2 LEU A 36 11.763 29.981 -2.500 1.00 19.00 C -ATOM 264 N THR A 37 8.000 32.401 -4.001 1.00 16.35 N -ATOM 265 CA THR A 37 7.339 33.492 -4.704 1.00 16.22 C -ATOM 266 C THR A 37 8.194 34.012 -5.839 1.00 15.95 C -ATOM 267 O THR A 37 9.448 33.928 -5.838 1.00 16.15 O -ATOM 268 CB THR A 37 7.109 34.676 -3.710 1.00 19.97 C -ATOM 269 OG1 THR A 37 8.377 35.021 -3.155 1.00 23.88 O -ATOM 270 CG2 THR A 37 6.200 34.266 -2.594 1.00 24.92 C -ATOM 271 N ASP A 38 7.546 34.568 -6.867 1.00 19.16 N -ATOM 272 CA ASP A 38 8.308 35.014 -8.001 1.00 22.61 C -ATOM 273 C ASP A 38 9.339 36.041 -7.701 1.00 17.57 C -ATOM 274 O ASP A 38 9.159 36.923 -6.846 1.00 23.13 O -ATOM 275 CB ASP A 38 7.509 35.148 -9.256 1.00 36.18 C -ATOM 276 CG ASP A 38 6.883 33.831 -9.720 1.00 49.47 C -ATOM 277 OD1 ASP A 38 7.009 32.743 -9.035 1.00 39.78 O -ATOM 278 OD2 ASP A 38 6.220 33.846 -10.792 1.00 62.48 O -ATOM 279 N GLY A 39 10.490 35.929 -8.350 1.00 17.35 N -ATOM 280 CA GLY A 39 11.586 36.872 -8.187 1.00 15.43 C -ATOM 281 C GLY A 39 12.854 36.206 -7.676 1.00 12.34 C -ATOM 282 O GLY A 39 13.046 34.993 -7.688 1.00 14.36 O -ATOM 283 N LEU A 40 13.754 37.059 -7.186 1.00 13.11 N -ATOM 284 CA LEU A 40 15.022 36.658 -6.659 1.00 11.54 C -ATOM 285 C LEU A 40 14.976 36.238 -5.213 1.00 9.99 C -ATOM 286 O LEU A 40 14.348 36.872 -4.379 1.00 15.10 O -ATOM 287 CB LEU A 40 16.065 37.761 -6.840 1.00 15.19 C -ATOM 288 CG LEU A 40 16.432 38.261 -8.189 1.00 21.10 C -ATOM 289 CD1 LEU A 40 17.336 39.453 -8.188 1.00 27.72 C -ATOM 290 CD2 LEU A 40 16.846 37.250 -9.210 1.00 32.89 C -ATOM 291 N HIS A 41 15.717 35.160 -4.931 1.00 10.07 N -ATOM 292 CA HIS A 41 15.914 34.644 -3.612 1.00 10.05 C -ATOM 293 C HIS A 41 17.386 34.282 -3.367 1.00 8.36 C -ATOM 294 O HIS A 41 18.015 33.572 -4.158 1.00 10.78 O -ATOM 295 CB HIS A 41 15.089 33.373 -3.411 1.00 11.44 C -ATOM 296 CG HIS A 41 13.587 33.619 -3.505 1.00 11.15 C -ATOM 297 ND1 HIS A 41 12.813 33.864 -2.376 1.00 13.52 N -ATOM 298 CD2 HIS A 41 12.741 33.657 -4.566 1.00 13.29 C -ATOM 299 CE1 HIS A 41 11.563 34.039 -2.768 1.00 16.05 C -ATOM 300 NE2 HIS A 41 11.504 33.918 -4.071 1.00 14.57 N -ATOM 301 N GLY A 42 17.910 34.771 -2.254 1.00 10.04 N -ATOM 302 CA GLY A 42 19.305 34.506 -1.858 1.00 8.54 C -ATOM 303 C GLY A 42 19.494 33.006 -1.591 1.00 7.85 C -ATOM 304 O GLY A 42 18.612 32.343 -1.030 1.00 11.97 O -ATOM 305 N PHE A 43 20.651 32.517 -2.006 1.00 9.99 N -ATOM 306 CA PHE A 43 21.033 31.101 -1.845 1.00 9.08 C -ATOM 307 C PHE A 43 22.482 31.020 -1.343 1.00 7.92 C -ATOM 308 O PHE A 43 23.420 31.451 -2.006 1.00 10.45 O -ATOM 309 CB PHE A 43 20.897 30.380 -3.183 1.00 11.35 C -ATOM 310 CG PHE A 43 21.178 28.885 -3.080 1.00 11.73 C -ATOM 311 CD1 PHE A 43 20.268 28.045 -2.428 1.00 16.15 C -ATOM 312 CD2 PHE A 43 22.346 28.361 -3.635 1.00 15.32 C -ATOM 313 CE1 PHE A 43 20.528 26.673 -2.337 1.00 21.43 C -ATOM 314 CE2 PHE A 43 22.607 26.990 -3.545 1.00 20.52 C -ATOM 315 CZ PHE A 43 21.698 26.145 -2.897 1.00 19.52 C -ATOM 316 N HIS A 44 22.597 30.532 -0.101 1.00 7.72 N -ATOM 317 CA HIS A 44 23.861 30.583 0.585 1.00 8.00 C -ATOM 318 C HIS A 44 24.144 29.271 1.371 1.00 8.78 C -ATOM 319 O HIS A 44 23.273 28.545 1.743 1.00 9.64 O -ATOM 320 CB HIS A 44 23.787 31.661 1.693 1.00 11.03 C -ATOM 321 CG HIS A 44 23.347 33.000 1.252 1.00 9.11 C -ATOM 322 ND1 HIS A 44 22.568 33.796 2.061 1.00 9.47 N -ATOM 323 CD2 HIS A 44 23.545 33.698 0.129 1.00 10.66 C -ATOM 324 CE1 HIS A 44 22.346 34.947 1.443 1.00 11.24 C -ATOM 325 NE2 HIS A 44 22.935 34.918 0.257 1.00 9.90 N -ATOM 326 N ILE A 45 25.462 29.106 1.626 1.00 6.76 N -ATOM 327 CA ILE A 45 25.920 28.060 2.512 1.00 7.78 C -ATOM 328 C ILE A 45 26.203 28.660 3.898 1.00 5.66 C -ATOM 329 O ILE A 45 27.050 29.568 4.003 1.00 7.89 O -ATOM 330 CB ILE A 45 27.198 27.349 2.008 1.00 7.86 C -ATOM 331 CG1 ILE A 45 27.106 26.916 0.546 1.00 10.22 C -ATOM 332 CG2 ILE A 45 27.457 26.174 2.934 1.00 10.80 C -ATOM 333 CD1 ILE A 45 26.003 26.010 0.152 1.00 13.89 C -ATOM 334 N HIS A 46 25.473 28.222 4.892 1.00 7.37 N -ATOM 335 CA HIS A 46 25.677 28.668 6.268 1.00 8.81 C -ATOM 336 C HIS A 46 26.580 27.696 6.983 1.00 7.00 C -ATOM 337 O HIS A 46 26.674 26.533 6.577 1.00 9.29 O -ATOM 338 CB HIS A 46 24.304 28.876 6.970 1.00 8.76 C -ATOM 339 CG HIS A 46 23.575 30.111 6.514 1.00 9.08 C -ATOM 340 ND1 HIS A 46 23.154 31.083 7.353 1.00 10.97 N -ATOM 341 CD2 HIS A 46 23.183 30.504 5.300 1.00 9.22 C -ATOM 342 CE1 HIS A 46 22.554 32.042 6.698 1.00 11.61 C -ATOM 343 NE2 HIS A 46 22.571 31.727 5.424 1.00 7.27 N -ATOM 344 N VAL A 47 27.262 28.095 8.040 1.00 7.16 N -ATOM 345 CA VAL A 47 28.366 27.384 8.627 1.00 6.48 C -ATOM 346 C VAL A 47 28.103 26.059 9.256 1.00 8.62 C -ATOM 347 O VAL A 47 28.910 25.105 9.166 1.00 9.92 O -ATOM 348 CB VAL A 47 29.186 28.253 9.592 1.00 10.22 C -ATOM 349 CG1 VAL A 47 28.401 28.919 10.648 1.00 13.60 C -ATOM 350 CG2 VAL A 47 30.446 27.644 10.046 1.00 12.50 C -ATOM 351 N PHE A 48 27.029 25.952 10.048 1.00 8.76 N -ATOM 352 CA PHE A 48 26.737 24.755 10.797 1.00 8.59 C -ATOM 353 C PHE A 48 25.726 23.845 10.074 1.00 8.05 C -ATOM 354 O PHE A 48 24.760 24.374 9.494 1.00 13.24 O -ATOM 355 CB PHE A 48 26.270 25.036 12.241 1.00 10.09 C -ATOM 356 CG PHE A 48 27.308 25.810 13.050 1.00 11.14 C -ATOM 357 CD1 PHE A 48 28.519 25.208 13.344 1.00 15.21 C -ATOM 358 CD2 PHE A 48 27.056 27.086 13.511 1.00 17.08 C -ATOM 359 CE1 PHE A 48 29.488 25.880 14.043 1.00 19.27 C -ATOM 360 CE2 PHE A 48 27.993 27.730 14.323 1.00 21.94 C -ATOM 361 CZ PHE A 48 29.234 27.186 14.496 1.00 22.53 C -ATOM 362 N GLY A 49 25.890 22.564 10.189 1.00 8.31 N -ATOM 363 CA GLY A 49 24.971 21.507 9.742 1.00 8.32 C -ATOM 364 C GLY A 49 24.050 21.097 10.881 1.00 8.86 C -ATOM 365 O GLY A 49 23.870 19.897 11.076 1.00 11.26 O -ATOM 366 N ASP A 50 23.506 22.031 11.621 1.00 8.52 N -ATOM 367 CA ASP A 50 22.667 21.831 12.801 1.00 9.51 C -ATOM 368 C ASP A 50 21.251 22.304 12.547 1.00 9.33 C -ATOM 369 O ASP A 50 20.993 23.492 12.393 1.00 11.48 O -ATOM 370 CB ASP A 50 23.294 22.572 13.972 1.00 10.92 C -ATOM 371 CG ASP A 50 22.575 22.399 15.267 1.00 11.24 C -ATOM 372 OD1 ASP A 50 21.371 22.028 15.263 1.00 13.11 O -ATOM 373 OD2 ASP A 50 23.188 22.669 16.332 1.00 17.09 O -ATOM 374 N ASN A 51 20.329 21.366 12.408 1.00 11.79 N -ATOM 375 CA ASN A 51 18.950 21.597 12.116 1.00 13.08 C -ATOM 376 C ASN A 51 18.040 21.362 13.298 1.00 13.11 C -ATOM 377 O ASN A 51 16.816 21.168 13.197 1.00 15.71 O -ATOM 378 CB AASN A 51 18.494 21.281 10.747 0.50 17.63 C -ATOM 379 CB BASN A 51 18.517 20.540 11.132 0.50 14.26 C -ATOM 380 CG AASN A 51 19.159 21.857 9.551 0.50 20.52 C -ATOM 381 CG BASN A 51 17.281 20.777 10.326 0.50 17.85 C -ATOM 382 OD1AASN A 51 18.979 21.307 8.387 0.50 24.92 O -ATOM 383 OD1BASN A 51 16.451 19.798 10.109 0.50 33.95 O -ATOM 384 ND2AASN A 51 19.945 22.938 9.582 0.50 22.40 N -ATOM 385 ND2BASN A 51 16.811 22.006 10.067 0.50 19.83 N -ATOM 386 N THR A 52 18.639 21.409 14.512 1.00 11.81 N -ATOM 387 CA THR A 52 17.918 21.187 15.724 1.00 13.58 C -ATOM 388 C THR A 52 16.884 22.254 16.032 1.00 15.02 C -ATOM 389 O THR A 52 15.869 21.954 16.655 1.00 24.03 O -ATOM 390 CB THR A 52 18.790 20.938 16.953 1.00 14.10 C -ATOM 391 OG1 THR A 52 19.575 22.069 17.272 1.00 15.78 O -ATOM 392 CG2 THR A 52 19.640 19.709 16.869 1.00 17.95 C -ATOM 393 N ASN A 53 17.145 23.485 15.612 1.00 16.41 N -ATOM 394 CA ASN A 53 16.140 24.566 15.741 1.00 18.72 C -ATOM 395 C ASN A 53 15.754 24.990 14.339 1.00 18.22 C -ATOM 396 O ASN A 53 15.883 26.161 13.958 1.00 24.19 O -ATOM 397 CB ASN A 53 16.738 25.772 16.501 1.00 27.34 C -ATOM 398 CG ASN A 53 15.677 26.782 16.880 1.00 37.75 C -ATOM 399 OD1 ASN A 53 15.986 27.984 17.073 1.00 53.19 O -ATOM 400 ND2 ASN A 53 14.422 26.349 16.965 1.00 50.12 N -ATOM 401 N GLY A 54 15.390 24.048 13.467 1.00 18.41 N -ATOM 402 CA GLY A 54 15.115 24.479 12.116 1.00 17.47 C -ATOM 403 C GLY A 54 16.319 25.114 11.457 1.00 13.63 C -ATOM 404 O GLY A 54 17.463 24.762 11.739 1.00 19.20 O -ATOM 405 N CYS A 55 16.070 26.086 10.564 1.00 12.92 N -ATOM 406 CA CYS A 55 17.162 26.714 9.824 1.00 11.46 C -ATOM 407 C CYS A 55 17.925 27.737 10.629 1.00 13.18 C -ATOM 408 O CYS A 55 19.007 28.172 10.241 1.00 13.08 O -ATOM 409 CB CYS A 55 16.637 27.323 8.541 1.00 12.38 C -ATOM 410 SG CYS A 55 15.807 26.127 7.423 1.00 13.46 S -ATOM 411 N MET A 56 17.381 28.149 11.769 1.00 13.03 N -ATOM 412 CA MET A 56 18.023 29.106 12.617 1.00 15.86 C -ATOM 413 C MET A 56 19.320 28.641 13.243 1.00 14.70 C -ATOM 414 O MET A 56 20.289 29.424 13.355 1.00 18.13 O -ATOM 415 CB MET A 56 17.114 29.854 13.563 1.00 29.83 C -ATOM 416 CG MET A 56 16.809 31.296 13.072 0.00 37.26 C -ATOM 417 SD MET A 56 16.122 31.337 11.416 1.00 74.53 S -ATOM 418 CE MET A 56 16.282 33.043 10.938 1.00 72.42 C -ATOM 419 N SER A 57 19.442 27.376 13.533 1.00 11.42 N -ATOM 420 CA SER A 57 20.613 26.797 14.136 1.00 12.36 C -ATOM 421 C SER A 57 21.713 26.573 13.121 1.00 10.20 C -ATOM 422 O SER A 57 22.834 26.169 13.586 1.00 12.74 O -ATOM 423 CB SER A 57 20.302 25.562 14.939 1.00 15.37 C -ATOM 424 OG SER A 57 19.452 24.734 14.246 1.00 15.15 O -ATOM 425 N ALA A 58 21.569 26.925 11.884 1.00 10.27 N -ATOM 426 CA ALA A 58 22.649 26.831 10.912 1.00 11.04 C -ATOM 427 C ALA A 58 23.698 27.922 11.066 1.00 9.63 C -ATOM 428 O ALA A 58 24.761 27.879 10.438 1.00 10.46 O -ATOM 429 CB ALA A 58 22.080 26.827 9.479 1.00 12.72 C -ATOM 430 N GLY A 59 23.443 28.931 11.897 1.00 9.55 N -ATOM 431 CA GLY A 59 24.423 30.003 12.077 1.00 11.60 C -ATOM 432 C GLY A 59 24.469 30.974 10.908 1.00 9.73 C -ATOM 433 O GLY A 59 23.551 30.992 10.084 1.00 10.44 O -ATOM 434 N SER A 60 25.589 31.688 10.814 1.00 9.28 N -ATOM 435 CA SER A 60 25.865 32.698 9.787 1.00 8.34 C -ATOM 436 C SER A 60 26.533 32.077 8.584 1.00 9.31 C -ATOM 437 O SER A 60 26.624 30.874 8.412 1.00 9.78 O -ATOM 438 CB ASER A 60 26.630 33.886 10.358 0.50 11.89 C -ATOM 439 CB BSER A 60 26.550 33.896 10.449 0.50 12.25 C -ATOM 440 OG ASER A 60 25.947 34.452 11.489 0.33 10.99 O -ATOM 441 OG BSER A 60 27.809 33.510 11.044 0.66 17.46 O -ATOM 442 N HIS A 61 26.965 32.911 7.593 1.00 7.19 N -ATOM 443 CA HIS A 61 27.557 32.385 6.403 1.00 7.24 C -ATOM 444 C HIS A 61 28.929 31.763 6.641 1.00 7.38 C -ATOM 445 O HIS A 61 29.744 32.217 7.397 1.00 9.97 O -ATOM 446 CB HIS A 61 27.707 33.547 5.385 1.00 9.38 C -ATOM 447 CG HIS A 61 26.382 33.956 4.808 1.00 8.78 C -ATOM 448 ND1 HIS A 61 26.168 34.981 3.980 1.00 9.06 N -ATOM 449 CD2 HIS A 61 25.174 33.397 5.004 1.00 11.08 C -ATOM 450 CE1 HIS A 61 24.867 35.060 3.688 1.00 12.84 C -ATOM 451 NE2 HIS A 61 24.251 34.003 4.297 1.00 11.66 N -ATOM 452 N PHE A 62 29.170 30.723 5.844 1.00 7.37 N -ATOM 453 CA PHE A 62 30.443 30.032 5.888 1.00 7.69 C -ATOM 454 C PHE A 62 31.529 30.951 5.336 1.00 8.66 C -ATOM 455 O PHE A 62 31.437 31.411 4.201 1.00 8.67 O -ATOM 456 CB PHE A 62 30.338 28.743 5.100 1.00 9.12 C -ATOM 457 CG PHE A 62 31.606 27.898 5.103 1.00 8.46 C -ATOM 458 CD1 PHE A 62 32.322 27.665 6.268 1.00 10.92 C -ATOM 459 CD2 PHE A 62 32.056 27.335 3.916 1.00 12.32 C -ATOM 460 CE1 PHE A 62 33.472 26.872 6.242 1.00 13.49 C -ATOM 461 CE2 PHE A 62 33.167 26.573 3.887 1.00 14.14 C -ATOM 462 CZ PHE A 62 33.849 26.262 5.071 1.00 13.67 C -ATOM 463 N ASN A 63 32.488 31.336 6.176 1.00 9.42 N -ATOM 464 CA ASN A 63 33.430 32.405 5.833 1.00 8.55 C -ATOM 465 C ASN A 63 34.812 32.105 6.344 1.00 9.32 C -ATOM 466 O ASN A 63 35.415 32.905 7.122 1.00 10.05 O -ATOM 467 CB ASN A 63 32.905 33.719 6.524 1.00 8.40 C -ATOM 468 CG ASN A 63 33.699 34.942 6.148 1.00 9.41 C -ATOM 469 OD1 ASN A 63 34.304 35.042 5.092 1.00 10.17 O -ATOM 470 ND2 ASN A 63 33.675 35.974 7.057 1.00 12.03 N -ATOM 471 N PRO A 64 35.439 31.016 5.865 1.00 8.31 N -ATOM 472 CA PRO A 64 36.774 30.681 6.332 1.00 8.86 C -ATOM 473 C PRO A 64 37.864 31.592 5.825 1.00 11.00 C -ATOM 474 O PRO A 64 39.004 31.625 6.345 1.00 14.24 O -ATOM 475 CB PRO A 64 36.951 29.238 5.823 1.00 11.35 C -ATOM 476 CG PRO A 64 36.134 29.188 4.579 1.00 11.57 C -ATOM 477 CD PRO A 64 34.958 30.021 4.862 1.00 10.13 C -ATOM 478 N GLU A 65 37.589 32.395 4.809 1.00 10.66 N -ATOM 479 CA GLU A 65 38.592 33.320 4.328 1.00 11.47 C -ATOM 480 C GLU A 65 38.422 34.719 4.850 1.00 11.41 C -ATOM 481 O GLU A 65 39.131 35.652 4.458 1.00 13.92 O -ATOM 482 CB GLU A 65 38.748 33.291 2.769 1.00 16.40 C -ATOM 483 CG GLU A 65 39.113 31.872 2.302 1.00 20.74 C -ATOM 484 CD GLU A 65 39.418 31.715 0.849 1.00 26.62 C -ATOM 485 OE1 GLU A 65 39.527 32.703 0.118 1.00 39.97 O -ATOM 486 OE2 GLU A 65 39.653 30.535 0.420 1.00 30.65 O -ATOM 487 N ASN A 66 37.492 34.919 5.778 1.00 10.10 N -ATOM 488 CA ASN A 66 37.421 36.142 6.545 1.00 9.77 C -ATOM 489 C ASN A 66 37.231 37.398 5.716 1.00 11.40 C -ATOM 490 O ASN A 66 37.977 38.419 5.846 1.00 13.38 O -ATOM 491 CB ASN A 66 38.645 36.270 7.481 1.00 11.11 C -ATOM 492 CG ASN A 66 38.537 35.337 8.677 1.00 9.99 C -ATOM 493 OD1 ASN A 66 37.920 35.716 9.680 1.00 14.20 O -ATOM 494 ND2 ASN A 66 39.143 34.133 8.598 1.00 13.24 N -ATOM 495 N LYS A 67 36.188 37.398 4.919 1.00 10.79 N -ATOM 496 CA LYS A 67 35.815 38.504 4.097 1.00 11.14 C -ATOM 497 C LYS A 67 34.410 38.991 4.442 1.00 10.06 C -ATOM 498 O LYS A 67 33.718 38.418 5.268 1.00 10.63 O -ATOM 499 CB LYS A 67 35.811 38.064 2.578 1.00 12.61 C -ATOM 500 CG LYS A 67 37.115 37.385 2.212 1.00 22.72 C -ATOM 501 CD LYS A 67 38.047 38.212 1.461 1.00 32.56 C -ATOM 502 CE LYS A 67 39.351 37.646 1.013 1.00 37.12 C -ATOM 503 NZ LYS A 67 40.478 38.573 1.454 1.00 60.21 N -ATOM 504 N ASN A 68 34.017 40.089 3.804 1.00 12.16 N -ATOM 505 CA ASN A 68 32.638 40.571 3.931 1.00 10.36 C -ATOM 506 C ASN A 68 31.760 39.806 2.915 1.00 9.97 C -ATOM 507 O ASN A 68 32.204 39.131 2.026 1.00 12.24 O -ATOM 508 CB ASN A 68 32.601 42.041 3.588 1.00 11.17 C -ATOM 509 CG ASN A 68 33.418 42.935 4.504 1.00 11.71 C -ATOM 510 OD1 ASN A 68 34.095 43.866 4.026 1.00 28.68 O -ATOM 511 ND2 ASN A 68 33.283 42.806 5.801 1.00 13.05 N -ATOM 512 N HIS A 69 30.438 39.998 3.098 1.00 9.85 N -ATOM 513 CA HIS A 69 29.461 39.439 2.195 1.00 8.06 C -ATOM 514 C HIS A 69 29.530 40.119 0.822 1.00 10.28 C -ATOM 515 O HIS A 69 29.676 41.356 0.727 1.00 11.99 O -ATOM 516 CB HIS A 69 28.065 39.593 2.817 1.00 11.09 C -ATOM 517 CG HIS A 69 26.961 39.000 1.988 1.00 7.48 C -ATOM 518 ND1 HIS A 69 26.646 37.666 2.008 1.00 8.20 N -ATOM 519 CD2 HIS A 69 26.183 39.603 1.064 1.00 9.47 C -ATOM 520 CE1 HIS A 69 25.670 37.467 1.090 1.00 9.09 C -ATOM 521 NE2 HIS A 69 25.385 38.635 0.523 1.00 10.94 N -ATOM 522 N GLY A 70 29.401 39.337 -0.250 1.00 10.40 N -ATOM 523 CA GLY A 70 29.424 39.884 -1.605 1.00 13.12 C -ATOM 524 C GLY A 70 28.663 38.973 -2.568 1.00 9.27 C -ATOM 525 O GLY A 70 27.938 38.065 -2.164 1.00 12.76 O -ATOM 526 N ALA A 71 28.896 39.280 -3.828 1.00 14.37 N -ATOM 527 CA ALA A 71 28.374 38.553 -4.970 1.00 14.34 C -ATOM 528 C ALA A 71 29.344 37.401 -5.309 1.00 13.65 C -ATOM 529 O ALA A 71 30.546 37.527 -5.050 1.00 14.54 O -ATOM 530 CB ALA A 71 28.273 39.497 -6.160 1.00 17.17 C -ATOM 531 N PRO A 72 28.865 36.359 -5.982 1.00 13.07 N -ATOM 532 CA PRO A 72 29.741 35.266 -6.358 1.00 13.90 C -ATOM 533 C PRO A 72 30.943 35.643 -7.170 1.00 14.64 C -ATOM 534 O PRO A 72 32.020 34.985 -7.051 1.00 17.72 O -ATOM 535 CB PRO A 72 28.880 34.242 -7.015 1.00 20.37 C -ATOM 536 CG PRO A 72 27.507 34.731 -6.956 1.00 21.24 C -ATOM 537 CD PRO A 72 27.433 36.016 -6.269 1.00 15.31 C -ATOM 538 N GLY A 73 30.851 36.642 -8.045 1.00 17.96 N -ATOM 539 CA GLY A 73 31.930 37.131 -8.861 1.00 18.35 C -ATOM 540 C GLY A 73 32.909 38.071 -8.208 1.00 19.67 C -ATOM 541 O GLY A 73 33.900 38.497 -8.856 1.00 22.12 O -ATOM 542 N ASP A 74 32.645 38.469 -6.969 1.00 18.16 N -ATOM 543 CA ASP A 74 33.514 39.443 -6.280 1.00 18.04 C -ATOM 544 C ASP A 74 34.690 38.706 -5.625 1.00 18.24 C -ATOM 545 O ASP A 74 34.575 37.571 -5.232 1.00 20.95 O -ATOM 546 CB ASP A 74 32.720 40.156 -5.172 1.00 18.33 C -ATOM 547 CG ASP A 74 31.623 41.065 -5.666 1.00 20.18 C -ATOM 548 OD1 ASP A 74 31.705 41.503 -6.838 1.00 24.59 O -ATOM 549 OD2 ASP A 74 30.678 41.400 -4.896 1.00 20.51 O -ATOM 550 N THR A 75 35.766 39.437 -5.375 1.00 20.31 N -ATOM 551 CA THR A 75 36.893 38.943 -4.574 1.00 25.03 C -ATOM 552 C THR A 75 36.514 38.996 -3.089 1.00 19.78 C -ATOM 553 O THR A 75 36.726 38.056 -2.317 1.00 24.70 O -ATOM 554 CB THR A 75 38.088 39.937 -4.875 1.00 35.67 C -ATOM 555 OG1 THR A 75 38.718 39.391 -6.061 1.00 49.19 O -ATOM 556 CG2 THR A 75 39.102 39.922 -3.787 1.00 49.39 C -ATOM 557 N ASP A 76 35.810 40.061 -2.692 1.00 20.09 N -ATOM 558 CA ASP A 76 35.340 40.245 -1.322 1.00 18.55 C -ATOM 559 C ASP A 76 33.944 39.632 -1.172 1.00 13.36 C -ATOM 560 O ASP A 76 32.917 40.278 -1.443 1.00 18.31 O -ATOM 561 CB ASP A 76 35.294 41.732 -0.941 1.00 21.31 C -ATOM 562 CG ASP A 76 35.280 42.088 0.480 1.00 28.47 C -ATOM 563 OD1 ASP A 76 35.443 41.233 1.394 1.00 27.89 O -ATOM 564 OD2 ASP A 76 35.089 43.292 0.882 1.00 34.74 O -ATOM 565 N ARG A 77 33.945 38.361 -0.830 1.00 12.89 N -ATOM 566 CA ARG A 77 32.717 37.590 -0.599 1.00 9.61 C -ATOM 567 C ARG A 77 32.964 36.506 0.433 1.00 9.47 C -ATOM 568 O ARG A 77 34.157 36.081 0.606 1.00 11.65 O -ATOM 569 CB ARG A 77 32.255 36.910 -1.930 1.00 11.50 C -ATOM 570 CG ARG A 77 33.226 35.973 -2.555 1.00 14.74 C -ATOM 571 CD ARG A 77 32.679 35.113 -3.688 1.00 15.35 C -ATOM 572 NE ARG A 77 32.081 33.845 -3.164 1.00 12.51 N -ATOM 573 CZ ARG A 77 31.880 32.753 -3.901 1.00 13.16 C -ATOM 574 NH1 ARG A 77 32.073 32.800 -5.238 1.00 14.77 N -ATOM 575 NH2 ARG A 77 31.528 31.612 -3.327 1.00 11.25 N -ATOM 576 N HIS A 78 31.947 35.961 1.006 1.00 9.12 N -ATOM 577 CA HIS A 78 32.086 34.738 1.804 1.00 9.11 C -ATOM 578 C HIS A 78 32.133 33.529 0.873 1.00 9.12 C -ATOM 579 O HIS A 78 31.519 33.526 -0.207 1.00 9.17 O -ATOM 580 CB HIS A 78 30.847 34.560 2.703 1.00 9.94 C -ATOM 581 CG HIS A 78 30.595 35.713 3.626 1.00 9.26 C -ATOM 582 ND1 HIS A 78 29.298 36.158 3.946 1.00 8.42 N -ATOM 583 CD2 HIS A 78 31.448 36.397 4.400 1.00 9.75 C -ATOM 584 CE1 HIS A 78 29.411 37.098 4.864 1.00 9.59 C -ATOM 585 NE2 HIS A 78 30.675 37.251 5.170 1.00 11.36 N -ATOM 586 N VAL A 79 32.823 32.486 1.319 1.00 9.07 N -ATOM 587 CA VAL A 79 32.797 31.245 0.552 1.00 8.60 C -ATOM 588 C VAL A 79 31.374 30.824 0.269 1.00 8.03 C -ATOM 589 O VAL A 79 31.046 30.319 -0.790 1.00 10.54 O -ATOM 590 CB VAL A 79 33.603 30.138 1.251 1.00 9.28 C -ATOM 591 CG1 VAL A 79 33.336 28.769 0.633 1.00 12.55 C -ATOM 592 CG2 VAL A 79 35.086 30.486 1.176 1.00 12.76 C -ATOM 593 N GLY A 80 30.483 30.979 1.253 1.00 7.58 N -ATOM 594 CA GLY A 80 29.143 30.552 1.100 1.00 8.55 C -ATOM 595 C GLY A 80 28.227 31.424 0.289 1.00 8.74 C -ATOM 596 O GLY A 80 27.027 31.106 0.180 1.00 9.68 O -ATOM 597 N ASP A 81 28.717 32.477 -0.325 1.00 9.39 N -ATOM 598 CA ASP A 81 27.908 33.423 -1.095 1.00 8.73 C -ATOM 599 C ASP A 81 27.726 32.992 -2.529 1.00 9.12 C -ATOM 600 O ASP A 81 28.544 33.235 -3.398 1.00 13.60 O -ATOM 601 CB ASP A 81 28.555 34.812 -1.017 1.00 10.07 C -ATOM 602 CG ASP A 81 28.512 35.461 0.321 1.00 8.52 C -ATOM 603 OD1 ASP A 81 27.757 34.950 1.200 1.00 8.35 O -ATOM 604 OD2 ASP A 81 29.193 36.492 0.557 1.00 10.77 O -ATOM 605 N LEU A 82 26.576 32.333 -2.783 1.00 8.95 N -ATOM 606 CA LEU A 82 26.214 31.837 -4.087 1.00 8.02 C -ATOM 607 C LEU A 82 25.188 32.660 -4.827 1.00 11.27 C -ATOM 608 O LEU A 82 24.647 32.251 -5.865 1.00 14.55 O -ATOM 609 CB LEU A 82 25.850 30.368 -4.067 1.00 10.15 C -ATOM 610 CG LEU A 82 26.888 29.386 -3.605 1.00 14.00 C -ATOM 611 CD1 LEU A 82 26.362 27.982 -3.475 1.00 17.66 C -ATOM 612 CD2 LEU A 82 28.157 29.487 -4.387 1.00 16.06 C -ATOM 613 N GLY A 83 24.907 33.881 -4.352 1.00 10.85 N -ATOM 614 CA GLY A 83 24.067 34.813 -5.072 1.00 10.27 C -ATOM 615 C GLY A 83 22.603 34.528 -4.991 1.00 10.54 C -ATOM 616 O GLY A 83 22.109 34.105 -3.939 1.00 13.55 O -ATOM 617 N ASN A 84 21.867 34.832 -6.054 1.00 10.84 N -ATOM 618 CA ASN A 84 20.445 34.688 -6.121 1.00 11.11 C -ATOM 619 C ASN A 84 20.049 33.602 -7.122 1.00 11.47 C -ATOM 620 O ASN A 84 20.698 33.408 -8.120 1.00 13.74 O -ATOM 621 CB ASN A 84 19.778 35.978 -6.590 1.00 11.67 C -ATOM 622 CG ASN A 84 19.829 37.061 -5.548 1.00 12.92 C -ATOM 623 OD1 ASN A 84 19.271 36.853 -4.470 1.00 13.38 O -ATOM 624 ND2 ASN A 84 20.477 38.189 -5.839 1.00 14.41 N -ATOM 625 N VAL A 85 18.944 32.940 -6.749 1.00 11.44 N -ATOM 626 CA VAL A 85 18.256 32.079 -7.722 1.00 11.54 C -ATOM 627 C VAL A 85 16.938 32.770 -8.134 1.00 12.49 C -ATOM 628 O VAL A 85 16.396 33.542 -7.313 1.00 15.11 O -ATOM 629 CB VAL A 85 17.983 30.680 -7.163 1.00 15.02 C -ATOM 630 CG1 VAL A 85 19.313 29.998 -6.841 1.00 19.67 C -ATOM 631 CG2 VAL A 85 17.119 30.723 -5.920 1.00 19.01 C -ATOM 632 N THR A 86 16.434 32.517 -9.316 1.00 12.70 N -ATOM 633 CA THR A 86 15.227 33.160 -9.820 1.00 13.22 C -ATOM 634 C THR A 86 14.074 32.162 -9.909 1.00 11.45 C -ATOM 635 O THR A 86 14.159 31.128 -10.544 1.00 16.37 O -ATOM 636 CB THR A 86 15.475 33.754 -11.233 1.00 16.69 C -ATOM 637 OG1 THR A 86 16.504 34.743 -11.150 1.00 23.74 O -ATOM 638 CG2 THR A 86 14.264 34.488 -11.730 1.00 24.54 C -ATOM 639 N ALA A 87 12.974 32.530 -9.280 1.00 12.87 N -ATOM 640 CA ALA A 87 11.767 31.731 -9.286 1.00 12.42 C -ATOM 641 C ALA A 87 10.745 32.297 -10.258 1.00 13.37 C -ATOM 642 O ALA A 87 10.540 33.513 -10.313 1.00 16.47 O -ATOM 643 CB ALA A 87 11.170 31.601 -7.925 1.00 15.88 C -ATOM 644 N GLU A 88 10.115 31.408 -11.012 1.00 14.59 N -ATOM 645 CA GLU A 88 9.027 31.789 -11.912 1.00 15.61 C -ATOM 646 C GLU A 88 8.009 30.609 -11.886 1.00 15.39 C -ATOM 647 O GLU A 88 8.419 29.469 -11.893 1.00 17.15 O -ATOM 648 CB GLU A 88 9.533 31.953 -13.365 1.00 26.59 C -ATOM 649 CG GLU A 88 8.479 32.535 -14.294 1.00 39.86 C -ATOM 650 CD GLU A 88 8.989 33.276 -15.499 1.00 52.26 C -ATOM 651 OE1 GLU A 88 10.197 33.321 -15.809 1.00 60.13 O -ATOM 652 OE2 GLU A 88 8.142 33.911 -16.198 1.00 59.68 O -ATOM 653 N GLY A 90 6.730 30.920 -11.791 1.00 17.64 N -ATOM 654 CA GLY A 90 5.717 29.863 -11.716 1.00 17.09 C -ATOM 655 C GLY A 90 5.912 28.986 -10.469 1.00 14.62 C -ATOM 656 O GLY A 90 5.492 27.835 -10.484 1.00 20.18 O -ATOM 657 N GLY A 91 6.447 29.568 -9.412 1.00 15.56 N -ATOM 658 CA GLY A 91 6.646 28.926 -8.126 1.00 17.97 C -ATOM 659 C GLY A 91 7.871 28.042 -8.008 1.00 16.83 C -ATOM 660 O GLY A 91 8.095 27.419 -6.982 1.00 17.98 O -ATOM 661 N VAL A 92 8.705 28.002 -9.062 1.00 13.28 N -ATOM 662 CA VAL A 92 9.855 27.132 -9.136 1.00 15.58 C -ATOM 663 C VAL A 92 11.138 27.847 -9.563 1.00 14.74 C -ATOM 664 O VAL A 92 11.140 28.663 -10.513 1.00 16.27 O -ATOM 665 CB VAL A 92 9.590 26.020 -10.217 1.00 17.51 C -ATOM 666 CG1 VAL A 92 10.750 25.074 -10.279 1.00 24.35 C -ATOM 667 CG2 VAL A 92 8.269 25.310 -9.927 1.00 26.39 C -ATOM 668 N ALA A 93 12.223 27.548 -8.893 1.00 13.90 N -ATOM 669 CA ALA A 93 13.534 27.932 -9.287 1.00 11.52 C -ATOM 670 C ALA A 93 14.361 26.717 -9.725 1.00 12.06 C -ATOM 671 O ALA A 93 14.585 25.801 -8.907 1.00 18.21 O -ATOM 672 CB ALA A 93 14.224 28.636 -8.087 1.00 14.24 C -ATOM 673 N GLN A 94 14.801 26.678 -10.951 1.00 14.95 N -ATOM 674 CA GLN A 94 15.693 25.587 -11.477 1.00 17.49 C -ATOM 675 C GLN A 94 16.962 26.316 -11.952 1.00 16.14 C -ATOM 676 O GLN A 94 16.943 27.248 -12.731 1.00 23.94 O -ATOM 677 CB GLN A 94 15.023 24.908 -12.686 1.00 24.29 C -ATOM 678 CG GLN A 94 14.329 23.576 -12.379 0.00 38.09 C -ATOM 679 CD GLN A 94 13.673 22.956 -13.625 1.00 47.87 C -ATOM 680 OE1 GLN A 94 12.447 22.862 -13.699 1.00 67.91 O -ATOM 681 NE2 GLN A 94 14.423 22.527 -14.626 1.00 65.75 N -ATOM 682 N PHE A 95 18.111 25.898 -11.417 1.00 15.11 N -ATOM 683 CA PHE A 95 19.344 26.570 -11.595 1.00 14.70 C -ATOM 684 C PHE A 95 20.549 25.639 -11.709 1.00 16.12 C -ATOM 685 O PHE A 95 20.545 24.523 -11.216 1.00 15.20 O -ATOM 686 CB PHE A 95 19.574 27.596 -10.474 1.00 17.90 C -ATOM 687 CG PHE A 95 19.623 26.963 -9.081 1.00 15.37 C -ATOM 688 CD1 PHE A 95 18.467 26.770 -8.374 1.00 18.33 C -ATOM 689 CD2 PHE A 95 20.809 26.596 -8.495 1.00 20.35 C -ATOM 690 CE1 PHE A 95 18.491 26.202 -7.109 1.00 19.83 C -ATOM 691 CE2 PHE A 95 20.849 26.050 -7.219 1.00 23.18 C -ATOM 692 CZ PHE A 95 19.680 25.801 -6.540 1.00 24.88 C -ATOM 693 N LYS A 96 21.557 26.143 -12.412 1.00 17.12 N -ATOM 694 CA LYS A 96 22.863 25.528 -12.578 1.00 16.93 C -ATOM 695 C LYS A 96 23.936 26.622 -12.387 1.00 19.08 C -ATOM 696 O LYS A 96 23.896 27.600 -13.142 1.00 35.20 O -ATOM 697 CB LYS A 96 23.036 24.915 -13.968 1.00 26.93 C -ATOM 698 CG LYS A 96 24.164 23.937 -14.143 1.00 47.67 C -ATOM 699 CD LYS A 96 25.518 24.577 -14.390 1.00 61.87 C -ATOM 700 CE LYS A 96 26.635 23.560 -14.507 1.00 68.82 C -ATOM 701 NZ LYS A 96 26.600 22.798 -15.797 1.00 89.60 N -ATOM 702 N ILE A 97 24.823 26.421 -11.461 1.00 17.69 N -ATOM 703 CA ILE A 97 25.905 27.382 -11.196 1.00 20.34 C -ATOM 704 C ILE A 97 27.210 26.567 -11.133 1.00 17.60 C -ATOM 705 O ILE A 97 27.209 25.386 -10.810 1.00 21.56 O -ATOM 706 CB ILE A 97 25.620 27.931 -9.783 1.00 26.05 C -ATOM 707 CG1 ILE A 97 24.325 28.750 -9.723 1.00 32.92 C -ATOM 708 CG2 ILE A 97 26.716 28.598 -9.075 1.00 35.21 C -ATOM 709 CD1 ILE A 97 23.875 28.817 -8.239 1.00 39.23 C -ATOM 710 N THR A 98 28.302 27.258 -11.398 1.00 14.78 N -ATOM 711 CA THR A 98 29.661 26.759 -11.212 1.00 15.59 C -ATOM 712 C THR A 98 30.390 27.730 -10.291 1.00 13.96 C -ATOM 713 O THR A 98 30.251 28.924 -10.471 1.00 20.54 O -ATOM 714 CB THR A 98 30.395 26.654 -12.549 1.00 23.16 C -ATOM 715 OG1 THR A 98 29.822 25.619 -13.336 1.00 35.83 O -ATOM 716 CG2 THR A 98 31.881 26.325 -12.383 1.00 34.22 C -ATOM 717 N ASP A 99 31.052 27.196 -9.266 1.00 13.22 N -ATOM 718 CA ASP A 99 31.767 28.046 -8.336 1.00 12.14 C -ATOM 719 C ASP A 99 33.113 27.442 -7.955 1.00 14.58 C -ATOM 720 O ASP A 99 33.195 26.232 -7.784 1.00 16.45 O -ATOM 721 CB ASP A 99 30.914 28.310 -7.102 1.00 12.49 C -ATOM 722 CG ASP A 99 31.504 29.439 -6.263 1.00 12.83 C -ATOM 723 OD1 ASP A 99 31.284 30.597 -6.631 1.00 18.38 O -ATOM 724 OD2 ASP A 99 32.133 29.164 -5.205 1.00 12.93 O -ATOM 725 N SER A 100 34.127 28.305 -7.838 1.00 14.93 N -ATOM 726 CA SER A 100 35.472 27.896 -7.529 1.00 18.59 C -ATOM 727 C SER A 100 35.942 28.157 -6.127 1.00 17.20 C -ATOM 728 O SER A 100 37.075 27.819 -5.729 1.00 20.72 O -ATOM 729 CB ASER A 100 36.459 28.475 -8.570 0.50 24.10 C -ATOM 730 CB BSER A 100 36.351 28.405 -8.704 0.50 21.66 C -ATOM 731 OG ASER A 100 36.359 29.882 -8.642 0.50 31.58 O -ATOM 732 OG BSER A 100 35.970 27.815 -9.925 0.50 26.88 O -ATOM 733 N LEU A 101 35.080 28.744 -5.263 1.00 14.66 N -ATOM 734 CA LEU A 101 35.472 28.991 -3.882 1.00 13.58 C -ATOM 735 C LEU A 101 34.971 27.906 -2.942 1.00 10.88 C -ATOM 736 O LEU A 101 35.747 27.443 -2.111 1.00 15.95 O -ATOM 737 CB LEU A 101 35.033 30.353 -3.379 1.00 17.74 C -ATOM 738 CG LEU A 101 35.877 31.541 -3.598 1.00 25.06 C -ATOM 739 CD1 LEU A 101 35.377 32.724 -2.719 1.00 25.68 C -ATOM 740 CD2 LEU A 101 37.365 31.295 -3.370 1.00 35.54 C -ATOM 741 N ILE A 102 33.710 27.509 -3.125 1.00 11.37 N -ATOM 742 CA ILE A 102 33.244 26.309 -2.400 1.00 11.19 C -ATOM 743 C ILE A 102 34.031 25.087 -2.891 1.00 12.25 C -ATOM 744 O ILE A 102 34.540 25.054 -4.008 1.00 13.86 O -ATOM 745 CB ILE A 102 31.750 26.042 -2.572 1.00 10.80 C -ATOM 746 CG1 ILE A 102 31.313 25.897 -4.008 1.00 14.86 C -ATOM 747 CG2 ILE A 102 30.988 27.186 -1.857 1.00 12.77 C -ATOM 748 CD1 ILE A 102 29.924 25.393 -4.269 1.00 12.37 C -ATOM 749 N SER A 103 34.060 24.070 -2.055 1.00 11.00 N -ATOM 750 CA SER A 103 34.714 22.821 -2.367 1.00 11.78 C -ATOM 751 C SER A 103 33.932 21.688 -1.675 1.00 11.18 C -ATOM 752 O SER A 103 33.182 21.910 -0.755 1.00 10.91 O -ATOM 753 CB SER A 103 36.150 22.787 -1.786 1.00 14.12 C -ATOM 754 OG SER A 103 36.858 21.681 -2.392 1.00 15.49 O -ATOM 755 N LEU A 104 34.225 20.450 -2.085 1.00 12.60 N -ATOM 756 CA LEU A 104 33.727 19.278 -1.440 1.00 13.49 C -ATOM 757 C LEU A 104 34.844 18.562 -0.681 1.00 14.51 C -ATOM 758 O LEU A 104 34.606 17.475 -0.159 1.00 16.82 O -ATOM 759 CB LEU A 104 33.019 18.367 -2.402 1.00 13.27 C -ATOM 760 CG LEU A 104 31.817 18.935 -3.135 1.00 13.24 C -ATOM 761 CD1 LEU A 104 31.200 17.904 -4.040 1.00 16.51 C -ATOM 762 CD2 LEU A 104 30.821 19.574 -2.182 1.00 22.63 C -ATOM 763 N LYS A 105 36.033 19.165 -0.594 1.00 14.92 N -ATOM 764 CA LYS A 105 37.139 18.617 0.145 1.00 16.30 C -ATOM 765 C LYS A 105 38.020 19.765 0.678 1.00 17.78 C -ATOM 766 O LYS A 105 37.916 20.873 0.200 1.00 20.07 O -ATOM 767 CB LYS A 105 37.943 17.627 -0.649 1.00 26.20 C -ATOM 768 CG LYS A 105 38.587 18.132 -1.914 1.00 38.16 C -ATOM 769 CD LYS A 105 38.295 17.264 -3.120 0.00 45.15 C -ATOM 770 CE LYS A 105 38.612 15.811 -2.887 1.00 51.58 C -ATOM 771 NZ LYS A 105 39.344 15.183 -4.045 1.00 74.91 N -ATOM 772 N GLY A 106 38.847 19.487 1.675 1.00 19.33 N -ATOM 773 CA GLY A 106 39.756 20.514 2.201 1.00 21.58 C -ATOM 774 C GLY A 106 39.069 21.530 3.095 1.00 18.64 C -ATOM 775 O GLY A 106 37.951 21.383 3.502 1.00 19.53 O -ATOM 776 N PRO A 107 39.825 22.614 3.431 1.00 22.47 N -ATOM 777 CA PRO A 107 39.319 23.582 4.370 1.00 20.21 C -ATOM 778 C PRO A 107 38.074 24.306 3.947 1.00 18.04 C -ATOM 779 O PRO A 107 37.300 24.798 4.782 1.00 21.04 O -ATOM 780 CB PRO A 107 40.471 24.511 4.668 1.00 27.74 C -ATOM 781 CG PRO A 107 41.485 24.265 3.599 1.00 32.84 C -ATOM 782 CD PRO A 107 41.177 22.971 2.921 1.00 29.51 C -ATOM 783 N ASN A 108 37.840 24.411 2.634 1.00 16.95 N -ATOM 784 CA ASN A 108 36.612 25.126 2.208 1.00 16.20 C -ATOM 785 C ASN A 108 35.497 24.145 1.917 1.00 11.36 C -ATOM 786 O ASN A 108 34.457 24.512 1.302 1.00 13.30 O -ATOM 787 CB ASN A 108 36.912 25.991 0.956 1.00 16.68 C -ATOM 788 CG ASN A 108 37.721 27.249 1.285 1.00 17.43 C -ATOM 789 OD1 ASN A 108 38.099 27.496 2.410 1.00 25.79 O -ATOM 790 ND2 ASN A 108 38.009 28.052 0.257 1.00 23.69 N -ATOM 791 N SER A 109 35.633 22.908 2.412 1.00 13.60 N -ATOM 792 CA SER A 109 34.574 21.933 2.226 1.00 11.41 C -ATOM 793 C SER A 109 33.245 22.356 2.843 1.00 8.76 C -ATOM 794 O SER A 109 33.183 22.784 4.001 1.00 11.23 O -ATOM 795 CB SER A 109 34.969 20.550 2.764 1.00 13.21 C -ATOM 796 OG SER A 109 33.871 19.625 2.522 1.00 15.18 O -ATOM 797 N ILE A 110 32.185 22.147 2.061 1.00 9.64 N -ATOM 798 CA ILE A 110 30.831 22.455 2.487 1.00 9.08 C -ATOM 799 C ILE A 110 30.065 21.201 2.920 1.00 7.70 C -ATOM 800 O ILE A 110 28.908 21.288 3.338 1.00 8.22 O -ATOM 801 CB ILE A 110 30.002 23.213 1.413 1.00 8.72 C -ATOM 802 CG1 ILE A 110 29.770 22.393 0.148 1.00 11.65 C -ATOM 803 CG2 ILE A 110 30.710 24.554 1.095 1.00 14.02 C -ATOM 804 CD1 ILE A 110 28.874 22.986 -0.876 1.00 16.10 C -ATOM 805 N ILE A 111 30.724 20.050 2.887 1.00 8.67 N -ATOM 806 CA ILE A 111 30.119 18.824 3.402 1.00 8.53 C -ATOM 807 C ILE A 111 29.870 18.991 4.923 1.00 7.79 C -ATOM 808 O ILE A 111 30.738 19.425 5.658 1.00 10.56 O -ATOM 809 CB ILE A 111 31.078 17.625 3.151 1.00 9.12 C -ATOM 810 CG1 ILE A 111 31.305 17.349 1.695 1.00 15.77 C -ATOM 811 CG2 ILE A 111 30.496 16.377 3.818 1.00 12.59 C -ATOM 812 CD1 ILE A 111 30.190 16.906 0.875 1.00 21.97 C -ATOM 813 N GLY A 112 28.650 18.648 5.368 1.00 8.61 N -ATOM 814 CA GLY A 112 28.289 18.795 6.767 1.00 8.79 C -ATOM 815 C GLY A 112 27.879 20.213 7.159 1.00 7.90 C -ATOM 816 O GLY A 112 27.620 20.445 8.333 1.00 8.58 O -ATOM 817 N ARG A 113 27.675 21.068 6.188 1.00 7.37 N -ATOM 818 CA ARG A 113 27.185 22.403 6.322 1.00 7.08 C -ATOM 819 C ARG A 113 25.787 22.546 5.759 1.00 8.35 C -ATOM 820 O ARG A 113 25.203 21.568 5.322 1.00 11.44 O -ATOM 821 CB ARG A 113 28.170 23.471 5.886 1.00 8.02 C -ATOM 822 CG ARG A 113 29.557 23.164 6.463 1.00 8.67 C -ATOM 823 CD ARG A 113 30.544 24.252 6.312 1.00 11.20 C -ATOM 824 NE ARG A 113 31.894 23.897 6.706 1.00 8.84 N -ATOM 825 CZ ARG A 113 32.357 23.972 7.963 1.00 9.98 C -ATOM 826 NH1 ARG A 113 31.573 24.379 8.941 1.00 12.50 N -ATOM 827 NH2 ARG A 113 33.649 23.585 8.175 1.00 13.03 N -ATOM 828 N THR A 114 25.161 23.725 5.866 1.00 8.76 N -ATOM 829 CA THR A 114 23.769 23.859 5.487 1.00 7.28 C -ATOM 830 C THR A 114 23.581 24.762 4.312 1.00 7.26 C -ATOM 831 O THR A 114 24.030 25.921 4.332 1.00 12.10 O -ATOM 832 CB THR A 114 22.983 24.440 6.711 1.00 8.88 C -ATOM 833 OG1 THR A 114 23.057 23.509 7.787 1.00 10.05 O -ATOM 834 CG2 THR A 114 21.528 24.613 6.382 1.00 10.80 C -ATOM 835 N ALA A 115 22.847 24.332 3.310 1.00 7.23 N -ATOM 836 CA ALA A 115 22.405 25.212 2.224 1.00 6.29 C -ATOM 837 C ALA A 115 21.054 25.842 2.631 1.00 8.00 C -ATOM 838 O ALA A 115 20.177 25.119 3.152 1.00 9.43 O -ATOM 839 CB ALA A 115 22.219 24.422 0.973 1.00 8.85 C -ATOM 840 N VAL A 116 20.890 27.134 2.408 1.00 7.86 N -ATOM 841 CA VAL A 116 19.681 27.851 2.775 1.00 8.37 C -ATOM 842 C VAL A 116 19.160 28.672 1.588 1.00 7.99 C -ATOM 843 O VAL A 116 19.972 29.390 0.915 1.00 9.97 O -ATOM 844 CB VAL A 116 20.024 28.911 3.911 1.00 7.40 C -ATOM 845 CG1 VAL A 116 18.841 29.762 4.256 1.00 12.20 C -ATOM 846 CG2 VAL A 116 20.586 28.218 5.100 1.00 11.96 C -ATOM 847 N VAL A 117 17.875 28.625 1.354 1.00 8.18 N -ATOM 848 CA VAL A 117 17.197 29.521 0.430 1.00 8.38 C -ATOM 849 C VAL A 117 16.403 30.544 1.250 1.00 8.54 C -ATOM 850 O VAL A 117 15.674 30.164 2.199 1.00 10.09 O -ATOM 851 CB VAL A 117 16.341 28.868 -0.594 1.00 10.10 C -ATOM 852 CG1 VAL A 117 15.217 28.034 -0.049 1.00 15.22 C -ATOM 853 CG2 VAL A 117 15.858 29.776 -1.676 1.00 14.80 C -ATOM 854 N HIS A 118 16.582 31.801 0.930 1.00 8.68 N -ATOM 855 CA HIS A 118 16.080 32.933 1.637 1.00 8.12 C -ATOM 856 C HIS A 118 14.787 33.550 1.116 1.00 10.76 C -ATOM 857 O HIS A 118 14.433 33.406 -0.054 1.00 12.54 O -ATOM 858 CB HIS A 118 17.172 34.004 1.774 1.00 9.00 C -ATOM 859 CG HIS A 118 18.287 33.698 2.713 1.00 11.08 C -ATOM 860 ND1 HIS A 118 18.183 33.936 4.055 1.00 11.87 N -ATOM 861 CD2 HIS A 118 19.563 33.256 2.502 1.00 11.95 C -ATOM 862 CE1 HIS A 118 19.323 33.607 4.651 1.00 10.51 C -ATOM 863 NE2 HIS A 118 20.211 33.258 3.694 1.00 10.75 N -ATOM 864 N GLU A 119 14.067 34.246 1.985 1.00 11.78 N -ATOM 865 CA GLU A 119 12.840 34.925 1.753 1.00 11.83 C -ATOM 866 C GLU A 119 12.961 36.012 0.684 1.00 12.30 C -ATOM 867 O GLU A 119 12.067 36.151 -0.146 1.00 17.17 O -ATOM 868 CB GLU A 119 12.417 35.573 3.080 1.00 19.29 C -ATOM 869 CG GLU A 119 11.315 36.506 3.149 1.00 28.96 C -ATOM 870 CD GLU A 119 11.209 37.335 4.446 1.00 33.22 C -ATOM 871 OE1 GLU A 119 12.130 37.391 5.272 1.00 33.83 O -ATOM 872 OE2 GLU A 119 10.176 37.993 4.592 1.00 36.96 O -ATOM 873 N LYS A 120 14.029 36.814 0.752 1.00 14.90 N -ATOM 874 CA LYS A 120 14.190 37.970 -0.128 1.00 14.22 C -ATOM 875 C LYS A 120 15.450 37.838 -0.983 1.00 11.82 C -ATOM 876 O LYS A 120 16.240 36.910 -0.844 1.00 12.98 O -ATOM 877 CB LYS A 120 14.382 39.256 0.764 1.00 18.77 C -ATOM 878 CG LYS A 120 13.276 39.463 1.815 1.00 31.26 C -ATOM 879 CD LYS A 120 13.312 40.850 2.440 1.00 39.17 C -ATOM 880 CE LYS A 120 12.072 41.105 3.281 0.00 40.93 C -ATOM 881 NZ LYS A 120 12.289 40.802 4.723 1.00 54.76 N -ATOM 882 N ALA A 121 15.584 38.785 -1.943 1.00 14.62 N -ATOM 883 CA ALA A 121 16.784 38.832 -2.768 1.00 11.29 C -ATOM 884 C ALA A 121 18.002 39.221 -1.918 1.00 11.14 C -ATOM 885 O ALA A 121 17.926 40.046 -0.998 1.00 15.28 O -ATOM 886 CB ALA A 121 16.605 39.926 -3.857 1.00 16.83 C -ATOM 887 N ASP A 122 19.133 38.672 -2.269 1.00 11.24 N -ATOM 888 CA ASP A 122 20.422 39.102 -1.698 1.00 11.31 C -ATOM 889 C ASP A 122 20.865 40.360 -2.482 1.00 10.67 C -ATOM 890 O ASP A 122 20.881 40.326 -3.709 1.00 13.35 O -ATOM 891 CB ASP A 122 21.393 37.955 -1.993 1.00 11.45 C -ATOM 892 CG ASP A 122 22.775 38.082 -1.464 1.00 12.18 C -ATOM 893 OD1 ASP A 122 23.268 39.186 -1.165 1.00 11.57 O -ATOM 894 OD2 ASP A 122 23.457 37.031 -1.292 1.00 11.11 O -ATOM 895 N ASP A 123 21.157 41.418 -1.749 1.00 11.59 N -ATOM 896 CA ASP A 123 21.619 42.686 -2.271 1.00 11.63 C -ATOM 897 C ASP A 123 23.088 42.734 -2.627 1.00 11.54 C -ATOM 898 O ASP A 123 23.578 43.786 -3.093 1.00 16.11 O -ATOM 899 CB ASP A 123 21.192 43.852 -1.390 1.00 13.81 C -ATOM 900 CG ASP A 123 21.984 44.009 -0.104 1.00 14.61 C -ATOM 901 OD1 ASP A 123 23.045 43.395 0.055 1.00 13.93 O -ATOM 902 OD2 ASP A 123 21.513 44.729 0.815 1.00 18.49 O -ATOM 903 N LEU A 124 23.769 41.614 -2.464 1.00 11.99 N -ATOM 904 CA LEU A 124 25.133 41.371 -2.948 1.00 12.58 C -ATOM 905 C LEU A 124 26.166 42.259 -2.332 1.00 13.56 C -ATOM 906 O LEU A 124 27.292 42.510 -2.798 1.00 14.60 O -ATOM 907 CB LEU A 124 25.119 41.446 -4.489 1.00 13.98 C -ATOM 908 CG LEU A 124 24.161 40.504 -5.223 1.00 16.64 C -ATOM 909 CD1 LEU A 124 24.232 40.687 -6.724 1.00 20.04 C -ATOM 910 CD2 LEU A 124 24.360 39.057 -4.845 1.00 16.75 C -ATOM 911 N GLY A 125 25.847 42.785 -1.141 1.00 13.04 N -ATOM 912 CA GLY A 125 26.776 43.631 -0.430 1.00 13.97 C -ATOM 913 C GLY A 125 26.728 45.083 -0.817 1.00 15.55 C -ATOM 914 O GLY A 125 27.530 45.902 -0.350 1.00 19.20 O -ATOM 915 N LYS A 126 25.736 45.431 -1.640 1.00 15.89 N -ATOM 916 CA LYS A 126 25.636 46.814 -2.098 1.00 17.67 C -ATOM 917 C LYS A 126 24.455 47.560 -1.547 1.00 18.23 C -ATOM 918 O LYS A 126 24.006 48.542 -2.208 1.00 20.64 O -ATOM 919 CB LYS A 126 25.528 46.723 -3.667 1.00 25.03 C -ATOM 920 CG LYS A 126 26.936 46.245 -4.213 1.00 30.42 C -ATOM 921 CD LYS A 126 27.979 47.251 -3.763 0.00 29.49 C -ATOM 922 CE LYS A 126 29.205 47.214 -4.663 0.00 29.94 C -ATOM 923 NZ LYS A 126 30.339 46.490 -4.025 0.00 29.96 N -ATOM 924 N GLY A 127 23.876 47.136 -0.439 1.00 18.38 N -ATOM 925 CA GLY A 127 22.692 47.748 0.105 1.00 17.97 C -ATOM 926 C GLY A 127 22.873 49.006 0.862 1.00 18.02 C -ATOM 927 O GLY A 127 21.908 49.714 1.225 1.00 24.20 O -ATOM 928 N GLY A 128 24.100 49.375 1.144 1.00 17.32 N -ATOM 929 CA GLY A 128 24.355 50.671 1.835 1.00 20.02 C -ATOM 930 C GLY A 128 24.206 50.602 3.343 1.00 15.55 C -ATOM 931 O GLY A 128 23.964 51.646 3.980 1.00 17.47 O -ATOM 932 N ASN A 129 24.271 49.439 3.964 1.00 14.98 N -ATOM 933 CA ASN A 129 24.135 49.362 5.428 1.00 15.72 C -ATOM 934 C ASN A 129 24.971 48.198 5.914 1.00 13.04 C -ATOM 935 O ASN A 129 25.459 47.398 5.129 1.00 14.62 O -ATOM 936 CB ASN A 129 22.691 49.260 5.878 1.00 15.14 C -ATOM 937 CG ASN A 129 21.911 48.176 5.160 1.00 19.11 C -ATOM 938 OD1 ASN A 129 22.371 47.040 5.114 1.00 15.87 O -ATOM 939 ND2 ASN A 129 20.811 48.560 4.517 1.00 30.20 N -ATOM 940 N ASP A 130 25.184 48.155 7.223 1.00 14.24 N -ATOM 941 CA ASP A 130 26.085 47.155 7.792 1.00 14.92 C -ATOM 942 C ASP A 130 25.594 45.739 7.563 1.00 14.43 C -ATOM 943 O ASP A 130 26.373 44.791 7.303 1.00 15.54 O -ATOM 944 CB ASP A 130 26.279 47.497 9.242 1.00 15.12 C -ATOM 945 CG ASP A 130 27.068 48.734 9.557 1.00 18.41 C -ATOM 946 OD1 ASP A 130 27.457 49.522 8.650 1.00 21.93 O -ATOM 947 OD2 ASP A 130 27.247 49.002 10.783 1.00 22.08 O -ATOM 948 N GLU A 131 24.275 45.568 7.628 1.00 14.32 N -ATOM 949 CA GLU A 131 23.665 44.242 7.404 1.00 15.35 C -ATOM 950 C GLU A 131 23.963 43.701 6.022 1.00 13.39 C -ATOM 951 O GLU A 131 24.150 42.499 5.830 1.00 13.14 O -ATOM 952 CB GLU A 131 22.201 44.278 7.753 1.00 18.42 C -ATOM 953 CG GLU A 131 21.474 42.964 7.698 1.00 23.30 C -ATOM 954 CD GLU A 131 21.905 42.014 8.811 1.00 27.07 C -ATOM 955 OE1 GLU A 131 22.005 42.457 9.969 1.00 37.65 O -ATOM 956 OE2 GLU A 131 22.106 40.834 8.513 1.00 32.51 O -ATOM 957 N SER A 132 24.016 44.584 5.024 1.00 13.86 N -ATOM 958 CA SER A 132 24.353 44.193 3.664 1.00 12.64 C -ATOM 959 C SER A 132 25.696 43.468 3.641 1.00 12.67 C -ATOM 960 O SER A 132 25.800 42.483 2.891 1.00 13.76 O -ATOM 961 CB SER A 132 24.320 45.391 2.737 1.00 14.43 C -ATOM 962 OG SER A 132 24.685 45.044 1.405 1.00 13.58 O -ATOM 963 N LEU A 133 26.678 43.877 4.403 1.00 12.64 N -ATOM 964 CA LEU A 133 27.995 43.292 4.471 1.00 11.90 C -ATOM 965 C LEU A 133 28.071 42.007 5.286 1.00 9.79 C -ATOM 966 O LEU A 133 29.175 41.429 5.342 1.00 14.16 O -ATOM 967 CB LEU A 133 29.087 44.275 4.951 1.00 15.74 C -ATOM 968 CG LEU A 133 29.223 45.543 4.130 1.00 19.76 C -ATOM 969 CD1 LEU A 133 30.159 46.552 4.851 1.00 28.44 C -ATOM 970 CD2 LEU A 133 29.784 45.207 2.799 1.00 24.98 C -ATOM 971 N LYS A 134 26.978 41.599 5.876 1.00 11.21 N -ATOM 972 CA LYS A 134 26.905 40.364 6.620 1.00 11.21 C -ATOM 973 C LYS A 134 26.042 39.312 5.923 1.00 13.31 C -ATOM 974 O LYS A 134 26.440 38.161 5.781 1.00 11.75 O -ATOM 975 CB LYS A 134 26.315 40.630 8.024 1.00 14.03 C -ATOM 976 CG LYS A 134 27.168 41.443 8.918 1.00 21.95 C -ATOM 977 CD LYS A 134 28.512 40.862 9.188 1.00 39.66 C -ATOM 978 CE LYS A 134 29.222 41.603 10.379 1.00 44.99 C -ATOM 979 NZ LYS A 134 30.384 42.309 9.818 1.00 53.34 N -ATOM 980 N THR A 135 24.844 39.690 5.471 1.00 12.68 N -ATOM 981 CA THR A 135 23.871 38.721 4.978 1.00 12.91 C -ATOM 982 C THR A 135 23.286 39.068 3.634 1.00 11.83 C -ATOM 983 O THR A 135 22.433 38.306 3.085 1.00 14.76 O -ATOM 984 CB THR A 135 22.669 38.627 5.980 1.00 15.28 C -ATOM 985 OG1 THR A 135 21.976 39.862 5.991 1.00 15.06 O -ATOM 986 CG2 THR A 135 23.106 38.271 7.366 1.00 18.33 C -ATOM 987 N GLY A 136 23.574 40.249 3.109 1.00 11.21 N -ATOM 988 CA GLY A 136 22.924 40.735 1.888 1.00 12.08 C -ATOM 989 C GLY A 136 21.471 41.107 2.105 1.00 12.33 C -ATOM 990 O GLY A 136 20.730 41.297 1.112 1.00 13.71 O -ATOM 991 N ASN A 137 20.989 41.281 3.329 1.00 12.56 N -ATOM 992 CA ASN A 137 19.607 41.651 3.597 1.00 13.15 C -ATOM 993 C ASN A 137 18.639 40.676 2.991 1.00 10.75 C -ATOM 994 O ASN A 137 17.511 41.040 2.611 1.00 15.89 O -ATOM 995 CB ASN A 137 19.280 43.097 3.159 1.00 13.87 C -ATOM 996 CG ASN A 137 19.949 44.125 4.040 1.00 16.63 C -ATOM 997 OD1 ASN A 137 19.570 44.245 5.254 1.00 19.77 O -ATOM 998 ND2 ASN A 137 20.916 44.887 3.583 1.00 16.13 N -ATOM 999 N ALA A 138 19.018 39.385 2.955 1.00 12.62 N -ATOM 1000 CA ALA A 138 18.205 38.350 2.365 1.00 10.79 C -ATOM 1001 C ALA A 138 17.063 37.878 3.208 1.00 12.00 C -ATOM 1002 O ALA A 138 16.196 37.070 2.799 1.00 13.80 O -ATOM 1003 CB ALA A 138 19.057 37.192 1.880 1.00 13.99 C -ATOM 1004 N GLY A 139 16.992 38.336 4.488 1.00 15.70 N -ATOM 1005 CA GLY A 139 15.864 37.967 5.303 1.00 15.81 C -ATOM 1006 C GLY A 139 15.803 36.555 5.761 1.00 13.27 C -ATOM 1007 O GLY A 139 16.801 35.845 6.002 1.00 15.31 O -ATOM 1008 N GLY A 140 14.586 36.059 5.987 1.00 14.40 N -ATOM 1009 CA GLY A 140 14.287 34.806 6.557 1.00 15.28 C -ATOM 1010 C GLY A 140 14.795 33.592 5.766 1.00 11.10 C -ATOM 1011 O GLY A 140 15.196 33.690 4.617 1.00 13.28 O -ATOM 1012 N ARG A 141 14.796 32.480 6.427 1.00 11.75 N -ATOM 1013 CA ARG A 141 15.295 31.210 5.927 1.00 10.24 C -ATOM 1014 C ARG A 141 14.065 30.332 5.626 1.00 10.90 C -ATOM 1015 O ARG A 141 13.388 29.842 6.541 1.00 15.08 O -ATOM 1016 CB ARG A 141 16.216 30.592 6.967 1.00 11.97 C -ATOM 1017 CG ARG A 141 17.359 31.530 7.330 1.00 11.93 C -ATOM 1018 CD ARG A 141 18.219 30.945 8.461 1.00 14.04 C -ATOM 1019 NE ARG A 141 19.206 31.937 8.869 1.00 14.61 N -ATOM 1020 CZ ARG A 141 20.293 31.727 9.567 1.00 10.20 C -ATOM 1021 NH1 ARG A 141 20.681 30.514 9.956 1.00 14.06 N -ATOM 1022 NH2 ARG A 141 21.087 32.797 9.876 1.00 14.81 N -ATOM 1023 N LEU A 142 13.725 30.225 4.359 1.00 10.19 N -ATOM 1024 CA LEU A 142 12.552 29.497 3.981 1.00 9.73 C -ATOM 1025 C LEU A 142 12.682 28.001 4.039 1.00 9.63 C -ATOM 1026 O LEU A 142 11.728 27.286 4.352 1.00 13.55 O -ATOM 1027 CB LEU A 142 12.117 29.904 2.574 1.00 15.24 C -ATOM 1028 CG LEU A 142 11.763 31.368 2.353 1.00 16.40 C -ATOM 1029 CD1 LEU A 142 11.460 31.616 0.878 1.00 22.44 C -ATOM 1030 CD2 LEU A 142 10.674 31.848 3.250 1.00 27.87 C -ATOM 1031 N ALA A 143 13.850 27.506 3.659 1.00 10.45 N -ATOM 1032 CA ALA A 143 14.144 26.097 3.683 1.00 9.03 C -ATOM 1033 C ALA A 143 15.657 25.875 3.767 1.00 8.44 C -ATOM 1034 O ALA A 143 16.412 26.755 3.331 1.00 10.85 O -ATOM 1035 CB ALA A 143 13.563 25.337 2.510 1.00 10.82 C -ATOM 1036 N CYS A 144 16.042 24.721 4.239 1.00 9.68 N -ATOM 1037 CA CYS A 144 17.449 24.428 4.390 1.00 9.08 C -ATOM 1038 C CYS A 144 17.668 22.916 4.482 1.00 7.53 C -ATOM 1039 O CYS A 144 16.728 22.167 4.719 1.00 9.99 O -ATOM 1040 CB CYS A 144 18.018 25.132 5.613 1.00 10.90 C -ATOM 1041 SG CYS A 144 17.172 24.663 7.161 1.00 13.43 S -ATOM 1042 N GLY A 145 18.892 22.491 4.292 1.00 9.73 N -ATOM 1043 CA GLY A 145 19.259 21.060 4.467 1.00 9.97 C -ATOM 1044 C GLY A 145 20.747 20.917 4.696 1.00 7.59 C -ATOM 1045 O GLY A 145 21.528 21.726 4.164 1.00 9.52 O -ATOM 1046 N VAL A 146 21.144 19.840 5.328 1.00 8.82 N -ATOM 1047 CA VAL A 146 22.547 19.499 5.542 1.00 8.16 C -ATOM 1048 C VAL A 146 23.093 18.799 4.327 1.00 7.85 C -ATOM 1049 O VAL A 146 22.458 17.874 3.791 1.00 10.90 O -ATOM 1050 CB VAL A 146 22.712 18.658 6.833 1.00 8.07 C -ATOM 1051 CG1 VAL A 146 24.156 18.389 7.180 1.00 10.96 C -ATOM 1052 CG2 VAL A 146 22.018 19.396 7.977 1.00 12.71 C -ATOM 1053 N ILE A 147 24.262 19.185 3.878 1.00 8.39 N -ATOM 1054 CA ILE A 147 24.938 18.661 2.712 1.00 7.51 C -ATOM 1055 C ILE A 147 25.698 17.379 3.048 1.00 7.84 C -ATOM 1056 O ILE A 147 26.556 17.367 3.922 1.00 9.54 O -ATOM 1057 CB ILE A 147 25.876 19.744 2.094 1.00 8.05 C -ATOM 1058 CG1 ILE A 147 25.039 21.016 1.659 1.00 9.74 C -ATOM 1059 CG2 ILE A 147 26.649 19.228 0.921 1.00 11.06 C -ATOM 1060 CD1 ILE A 147 25.935 22.210 1.409 1.00 14.50 C -ATOM 1061 N GLY A 148 25.396 16.288 2.341 1.00 8.43 N -ATOM 1062 CA GLY A 148 26.002 14.981 2.536 1.00 8.50 C -ATOM 1063 C GLY A 148 26.526 14.326 1.256 1.00 9.06 C -ATOM 1064 O GLY A 148 26.250 14.737 0.126 1.00 10.98 O -ATOM 1065 N TYR A 149 27.313 13.262 1.438 1.00 7.40 N -ATOM 1066 CA TYR A 149 27.845 12.527 0.281 1.00 8.88 C -ATOM 1067 C TYR A 149 26.726 11.800 -0.435 1.00 8.54 C -ATOM 1068 O TYR A 149 25.778 11.319 0.141 1.00 10.77 O -ATOM 1069 CB TYR A 149 28.880 11.486 0.740 1.00 10.70 C -ATOM 1070 CG TYR A 149 30.142 12.097 1.330 1.00 10.33 C -ATOM 1071 CD1 TYR A 149 31.112 12.623 0.484 1.00 15.69 C -ATOM 1072 CD2 TYR A 149 30.394 12.125 2.670 1.00 12.52 C -ATOM 1073 CE1 TYR A 149 32.261 13.188 0.986 1.00 19.40 C -ATOM 1074 CE2 TYR A 149 31.566 12.676 3.211 1.00 12.68 C -ATOM 1075 CZ TYR A 149 32.492 13.201 2.357 1.00 13.83 C -ATOM 1076 OH TYR A 149 33.653 13.788 2.824 1.00 21.55 O -ATOM 1077 N SER A 150 26.871 11.746 -1.757 1.00 9.79 N -ATOM 1078 CA SER A 150 25.902 11.045 -2.603 1.00 11.41 C -ATOM 1079 C SER A 150 26.649 10.063 -3.515 1.00 12.35 C -ATOM 1080 O SER A 150 27.783 10.306 -3.894 1.00 15.16 O -ATOM 1081 CB ASER A 150 25.379 12.176 -3.609 0.50 9.94 C -ATOM 1082 CB BSER A 150 24.819 11.986 -3.314 0.50 11.56 C -ATOM 1083 OG ASER A 150 24.314 11.629 -4.329 0.50 16.66 O -ATOM 1084 OG BSER A 150 25.446 12.513 -4.439 0.50 19.80 O -ATOM 1085 N PRO A 151 25.912 9.057 -3.984 1.00 14.30 N -ATOM 1086 CA PRO A 151 26.453 8.174 -4.997 1.00 18.96 C -ATOM 1087 C PRO A 151 26.462 8.847 -6.390 1.00 20.59 C -ATOM 1088 O PRO A 151 25.838 9.888 -6.529 1.00 24.71 O -ATOM 1089 CB PRO A 151 25.456 7.005 -5.038 1.00 20.08 C -ATOM 1090 CG PRO A 151 24.205 7.552 -4.465 1.00 19.70 C -ATOM 1091 CD PRO A 151 24.608 8.654 -3.524 1.00 13.86 C -ATOM 1092 OXT PRO A 151 27.086 8.292 -7.280 1.00 33.20 O -TER 1093 PRO A 151 -ATOM 1094 N VAL B 2 35.805 19.041 18.426 1.00 22.90 N -ATOM 1095 CA VAL B 2 34.826 19.254 17.339 1.00 20.95 C -ATOM 1096 C VAL B 2 33.517 18.602 17.772 1.00 14.86 C -ATOM 1097 O VAL B 2 33.551 17.571 18.462 1.00 17.01 O -ATOM 1098 CB VAL B 2 35.285 18.694 15.994 1.00 26.54 C -ATOM 1099 CG1 VAL B 2 35.864 17.334 16.071 1.00 45.28 C -ATOM 1100 CG2 VAL B 2 34.295 18.836 14.853 1.00 29.09 C -ATOM 1101 N LYS B 3 32.421 19.179 17.344 1.00 13.91 N -ATOM 1102 CA LYS B 3 31.102 18.685 17.632 1.00 11.65 C -ATOM 1103 C LYS B 3 30.253 18.524 16.394 1.00 11.36 C -ATOM 1104 O LYS B 3 30.421 19.290 15.436 1.00 10.84 O -ATOM 1105 CB LYS B 3 30.393 19.599 18.641 1.00 15.94 C -ATOM 1106 CG LYS B 3 30.948 19.612 20.013 1.00 23.30 C -ATOM 1107 CD LYS B 3 30.079 20.402 21.000 1.00 29.42 C -ATOM 1108 CE LYS B 3 30.925 21.114 21.996 1.00 40.36 C -ATOM 1109 NZ LYS B 3 30.227 22.245 22.672 0.00 35.51 N -ATOM 1110 N ALA B 4 29.367 17.553 16.410 1.00 9.54 N -ATOM 1111 CA ALA B 4 28.451 17.288 15.298 1.00 7.94 C -ATOM 1112 C ALA B 4 27.090 16.876 15.860 1.00 8.83 C -ATOM 1113 O ALA B 4 26.965 16.564 17.051 1.00 9.48 O -ATOM 1114 CB ALA B 4 28.974 16.242 14.350 1.00 10.57 C -ATOM 1115 N VAL B 5 26.079 16.885 14.997 1.00 8.83 N -ATOM 1116 CA VAL B 5 24.686 16.588 15.374 1.00 8.78 C -ATOM 1117 C VAL B 5 23.969 16.005 14.172 1.00 9.25 C -ATOM 1118 O VAL B 5 24.335 16.257 13.044 1.00 10.86 O -ATOM 1119 CB VAL B 5 23.982 17.879 15.867 1.00 10.17 C -ATOM 1120 CG1 VAL B 5 23.763 18.899 14.740 1.00 14.21 C -ATOM 1121 CG2 VAL B 5 22.685 17.620 16.633 1.00 14.81 C -ATOM 1122 N CYS B 6 22.891 15.281 14.462 1.00 9.57 N -ATOM 1123 CA CYS B 6 21.949 14.877 13.415 1.00 10.64 C -ATOM 1124 C CYS B 6 20.561 14.793 14.026 1.00 8.60 C -ATOM 1125 O CYS B 6 20.407 14.484 15.194 1.00 11.24 O -ATOM 1126 CB ACYS B 6 22.337 13.655 12.647 0.50 11.39 C -ATOM 1127 CB BCYS B 6 22.307 13.433 13.593 0.50 15.42 C -ATOM 1128 SG ACYS B 6 22.249 12.163 13.673 0.50 10.91 S -ATOM 1129 SG BCYS B 6 21.757 12.322 12.290 0.50 15.87 S -ATOM 1130 N VAL B 7 19.623 15.179 13.201 1.00 8.46 N -ATOM 1131 CA VAL B 7 18.192 15.086 13.516 1.00 8.77 C -ATOM 1132 C VAL B 7 17.663 13.880 12.725 1.00 8.98 C -ATOM 1133 O VAL B 7 17.790 13.814 11.540 1.00 10.86 O -ATOM 1134 CB VAL B 7 17.463 16.368 13.121 1.00 11.93 C -ATOM 1135 CG1 VAL B 7 15.958 16.218 13.282 1.00 18.55 C -ATOM 1136 CG2 VAL B 7 17.978 17.534 13.984 1.00 23.06 C -ATOM 1137 N LEU B 8 17.087 12.955 13.487 1.00 10.14 N -ATOM 1138 CA LEU B 8 16.585 11.695 12.875 1.00 10.64 C -ATOM 1139 C LEU B 8 15.103 11.841 12.544 1.00 11.11 C -ATOM 1140 O LEU B 8 14.324 12.266 13.445 1.00 14.35 O -ATOM 1141 CB ALEU B 8 16.685 10.590 13.942 0.50 8.98 C -ATOM 1142 CB BLEU B 8 16.891 10.307 13.454 0.50 12.59 C -ATOM 1143 CG ALEU B 8 18.064 10.177 14.393 0.50 9.02 C -ATOM 1144 CG BLEU B 8 18.340 10.004 13.772 0.50 12.79 C -ATOM 1145 CD1ALEU B 8 18.018 9.151 15.500 0.50 11.66 C -ATOM 1146 CD1BLEU B 8 18.897 10.775 14.925 0.50 18.87 C -ATOM 1147 CD2ALEU B 8 19.004 9.812 13.282 0.50 11.29 C -ATOM 1148 CD2BLEU B 8 18.615 8.527 13.813 0.50 19.68 C -ATOM 1149 N ALA B 9 14.697 11.473 11.345 1.00 12.35 N -ATOM 1150 CA ALA B 9 13.303 11.489 10.910 1.00 11.95 C -ATOM 1151 C ALA B 9 13.104 10.327 9.897 1.00 11.34 C -ATOM 1152 O ALA B 9 14.039 9.843 9.325 1.00 14.01 O -ATOM 1153 CB ALA B 9 12.879 12.784 10.295 1.00 18.38 C -ATOM 1154 N GLY B 10 11.834 9.944 9.787 1.00 13.92 N -ATOM 1155 CA GLY B 10 11.485 8.860 8.908 1.00 17.40 C -ATOM 1156 C GLY B 10 10.134 8.939 8.342 1.00 19.17 C -ATOM 1157 O GLY B 10 9.490 10.002 8.356 1.00 33.73 O -ATOM 1158 N SER B 11 9.603 7.828 7.835 1.00 25.33 N -ATOM 1159 CA SER B 11 8.220 7.937 7.270 1.00 29.45 C -ATOM 1160 C SER B 11 7.159 7.632 8.311 1.00 31.83 C -ATOM 1161 O SER B 11 5.939 7.651 7.975 1.00 43.46 O -ATOM 1162 CB SER B 11 8.118 6.981 6.097 1.00 37.78 C -ATOM 1163 OG SER B 11 8.322 5.647 6.510 1.00 55.41 O -ATOM 1164 N GLY B 12 7.547 7.355 9.536 1.00 30.98 N -ATOM 1165 CA GLY B 12 6.552 7.080 10.628 1.00 29.62 C -ATOM 1166 C GLY B 12 6.711 8.058 11.759 1.00 29.64 C -ATOM 1167 O GLY B 12 7.152 9.214 11.537 1.00 32.07 O -ATOM 1168 N ASP B 13 6.459 7.659 12.990 1.00 29.14 N -ATOM 1169 CA ASP B 13 6.545 8.511 14.152 1.00 30.25 C -ATOM 1170 C ASP B 13 7.841 8.396 14.930 1.00 23.05 C -ATOM 1171 O ASP B 13 7.976 8.953 16.048 1.00 24.71 O -ATOM 1172 CB ASP B 13 5.336 8.235 15.043 1.00 36.77 C -ATOM 1173 CG ASP B 13 4.033 8.345 14.290 1.00 43.22 C -ATOM 1174 OD1 ASP B 13 3.728 9.448 13.791 1.00 62.61 O -ATOM 1175 OD2 ASP B 13 3.309 7.331 14.183 0.00 45.72 O -ATOM 1176 N VAL B 14 8.845 7.747 14.367 1.00 18.57 N -ATOM 1177 CA VAL B 14 10.146 7.676 15.061 1.00 15.38 C -ATOM 1178 C VAL B 14 10.932 8.928 14.757 1.00 14.33 C -ATOM 1179 O VAL B 14 11.104 9.266 13.561 1.00 15.78 O -ATOM 1180 CB VAL B 14 10.936 6.419 14.668 1.00 14.92 C -ATOM 1181 CG1 VAL B 14 12.290 6.370 15.339 1.00 15.22 C -ATOM 1182 CG2 VAL B 14 10.120 5.164 15.012 1.00 17.24 C -ATOM 1183 N LYS B 15 11.480 9.563 15.781 1.00 13.68 N -ATOM 1184 CA LYS B 15 12.261 10.785 15.624 1.00 16.17 C -ATOM 1185 C LYS B 15 13.231 10.906 16.792 1.00 11.27 C -ATOM 1186 O LYS B 15 13.020 10.334 17.821 1.00 15.59 O -ATOM 1187 CB LYS B 15 11.333 12.002 15.583 1.00 21.05 C -ATOM 1188 CG LYS B 15 10.469 12.238 16.760 1.00 30.21 C -ATOM 1189 CD LYS B 15 9.467 13.390 16.510 1.00 39.53 C -ATOM 1190 CE LYS B 15 9.446 14.322 17.710 0.00 38.56 C -ATOM 1191 NZ LYS B 15 8.715 15.587 17.417 0.00 39.49 N -ATOM 1192 N GLY B 16 14.259 11.729 16.596 1.00 11.82 N -ATOM 1193 CA GLY B 16 15.196 11.996 17.625 1.00 12.97 C -ATOM 1194 C GLY B 16 16.355 12.881 17.257 1.00 10.26 C -ATOM 1195 O GLY B 16 16.420 13.421 16.136 1.00 12.45 O -ATOM 1196 N VAL B 17 17.298 13.044 18.182 1.00 10.96 N -ATOM 1197 CA VAL B 17 18.457 13.879 18.007 1.00 9.04 C -ATOM 1198 C VAL B 17 19.658 13.118 18.600 1.00 11.44 C -ATOM 1199 O VAL B 17 19.557 12.560 19.692 1.00 14.98 O -ATOM 1200 CB VAL B 17 18.288 15.251 18.678 1.00 13.50 C -ATOM 1201 CG1 VAL B 17 19.502 16.123 18.558 1.00 17.18 C -ATOM 1202 CG2 VAL B 17 17.090 16.002 18.108 1.00 20.25 C -ATOM 1203 N VAL B 18 20.770 13.161 17.906 1.00 9.96 N -ATOM 1204 CA VAL B 18 22.012 12.543 18.334 1.00 7.88 C -ATOM 1205 C VAL B 18 23.140 13.584 18.243 1.00 8.71 C -ATOM 1206 O VAL B 18 23.284 14.210 17.211 1.00 12.05 O -ATOM 1207 CB VAL B 18 22.368 11.315 17.529 1.00 10.93 C -ATOM 1208 CG1 VAL B 18 23.638 10.625 18.033 1.00 13.44 C -ATOM 1209 CG2 VAL B 18 21.198 10.325 17.515 1.00 18.17 C -ATOM 1210 N HIS B 19 23.916 13.702 19.282 1.00 9.93 N -ATOM 1211 CA HIS B 19 25.062 14.561 19.425 1.00 9.29 C -ATOM 1212 C HIS B 19 26.366 13.749 19.441 1.00 8.50 C -ATOM 1213 O HIS B 19 26.409 12.668 20.031 1.00 12.76 O -ATOM 1214 CB HIS B 19 24.996 15.427 20.688 1.00 12.81 C -ATOM 1215 CG HIS B 19 23.810 16.312 20.701 1.00 19.55 C -ATOM 1216 ND1 HIS B 19 23.897 17.622 20.251 1.00 24.11 N -ATOM 1217 CD2 HIS B 19 22.556 16.137 21.208 1.00 25.44 C -ATOM 1218 CE1 HIS B 19 22.723 18.181 20.377 1.00 27.18 C -ATOM 1219 NE2 HIS B 19 21.897 17.308 20.959 1.00 29.89 N -ATOM 1220 N PHE B 20 27.373 14.314 18.761 1.00 9.44 N -ATOM 1221 CA PHE B 20 28.687 13.689 18.713 1.00 8.99 C -ATOM 1222 C PHE B 20 29.744 14.721 19.163 1.00 9.75 C -ATOM 1223 O PHE B 20 29.653 15.893 18.800 1.00 13.72 O -ATOM 1224 CB PHE B 20 29.080 13.275 17.252 1.00 10.74 C -ATOM 1225 CG PHE B 20 28.100 12.359 16.568 1.00 9.68 C -ATOM 1226 CD1 PHE B 20 26.926 12.878 15.987 1.00 11.95 C -ATOM 1227 CD2 PHE B 20 28.284 10.994 16.542 1.00 11.24 C -ATOM 1228 CE1 PHE B 20 26.017 12.018 15.408 1.00 13.21 C -ATOM 1229 CE2 PHE B 20 27.387 10.145 15.895 1.00 12.53 C -ATOM 1230 CZ PHE B 20 26.264 10.662 15.296 1.00 14.25 C -ATOM 1231 N GLU B 21 30.719 14.246 19.929 1.00 10.74 N -ATOM 1232 CA GLU B 21 31.844 15.149 20.306 1.00 10.03 C -ATOM 1233 C GLU B 21 33.155 14.386 20.294 1.00 9.03 C -ATOM 1234 O GLU B 21 33.234 13.215 20.676 1.00 12.07 O -ATOM 1235 CB GLU B 21 31.550 15.738 21.690 1.00 16.76 C -ATOM 1236 CG GLU B 21 32.559 16.741 22.152 1.00 25.27 C -ATOM 1237 CD GLU B 21 32.153 17.501 23.400 1.00 38.65 C -ATOM 1238 OE1 GLU B 21 31.083 17.177 24.001 1.00 50.07 O -ATOM 1239 OE2 GLU B 21 32.897 18.426 23.769 1.00 50.75 O -ATOM 1240 N GLN B 22 34.213 15.071 19.901 1.00 11.57 N -ATOM 1241 CA GLN B 22 35.532 14.432 19.876 1.00 12.98 C -ATOM 1242 C GLN B 22 36.577 15.467 20.281 1.00 15.74 C -ATOM 1243 O GLN B 22 36.620 16.554 19.733 1.00 18.79 O -ATOM 1244 CB GLN B 22 35.847 13.899 18.482 1.00 13.06 C -ATOM 1245 CG GLN B 22 37.158 13.106 18.411 1.00 14.33 C -ATOM 1246 CD GLN B 22 37.437 12.631 16.996 1.00 14.32 C -ATOM 1247 OE1 GLN B 22 36.961 13.289 16.048 1.00 16.55 O -ATOM 1248 NE2 GLN B 22 38.169 11.521 16.862 1.00 13.73 N -ATOM 1249 N GLN B 23 37.424 15.088 21.212 1.00 20.03 N -ATOM 1250 CA GLN B 23 38.526 15.910 21.640 1.00 25.37 C -ATOM 1251 C GLN B 23 39.824 15.253 21.126 1.00 28.31 C -ATOM 1252 O GLN B 23 39.928 14.006 21.218 1.00 26.57 O -ATOM 1253 CB GLN B 23 38.567 16.125 23.129 1.00 32.82 C -ATOM 1254 CG GLN B 23 37.443 15.480 23.918 0.00 32.44 C -ATOM 1255 CD GLN B 23 37.065 16.275 25.152 0.00 32.70 C -ATOM 1256 OE1 GLN B 23 35.904 16.638 25.339 0.00 32.56 O -ATOM 1257 NE2 GLN B 23 38.047 16.548 26.002 0.00 32.94 N -ATOM 1258 N ASP B 24 40.676 16.061 20.599 1.00 36.92 N -ATOM 1259 CA ASP B 24 41.949 15.578 20.028 1.00 43.41 C -ATOM 1260 C ASP B 24 41.622 14.441 19.077 1.00 42.29 C -ATOM 1261 O ASP B 24 40.658 14.533 18.264 1.00 49.89 O -ATOM 1262 CB ASP B 24 42.787 15.111 21.234 1.00 44.85 C -ATOM 1263 CG ASP B 24 42.379 15.810 22.514 0.00 44.42 C -ATOM 1264 OD1 ASP B 24 42.634 17.026 22.636 0.00 44.37 O -ATOM 1265 OD2 ASP B 24 41.803 15.145 23.400 0.00 44.45 O -ATOM 1266 N GLU B 25 42.365 13.335 19.081 1.00 35.22 N -ATOM 1267 CA GLU B 25 41.898 12.293 18.102 1.00 25.83 C -ATOM 1268 C GLU B 25 41.429 11.092 18.930 1.00 21.26 C -ATOM 1269 O GLU B 25 41.716 9.953 18.595 1.00 24.67 O -ATOM 1270 CB GLU B 25 43.134 11.795 17.287 1.00 34.79 C -ATOM 1271 CG GLU B 25 43.974 12.865 16.708 1.00 47.28 C -ATOM 1272 CD GLU B 25 43.817 13.202 15.262 1.00 59.22 C -ATOM 1273 OE1 GLU B 25 42.816 13.869 14.892 1.00 74.44 O -ATOM 1274 OE2 GLU B 25 44.748 12.909 14.456 1.00 73.45 O -ATOM 1275 N GLY B 25A 40.724 11.395 20.004 1.00 20.45 N -ATOM 1276 CA GLY B 25A 40.296 10.335 20.928 1.00 18.96 C -ATOM 1277 C GLY B 25A 38.970 9.728 20.493 1.00 13.74 C -ATOM 1278 O GLY B 25A 38.420 10.008 19.422 1.00 16.32 O -ATOM 1279 N ALA B 26 38.452 8.889 21.384 1.00 13.31 N -ATOM 1280 CA ALA B 26 37.155 8.261 21.133 1.00 13.48 C -ATOM 1281 C ALA B 26 36.067 9.336 21.011 1.00 12.22 C -ATOM 1282 O ALA B 26 36.102 10.371 21.653 1.00 17.59 O -ATOM 1283 CB ALA B 26 36.798 7.337 22.323 1.00 16.26 C -ATOM 1284 N VAL B 27 35.102 9.033 20.153 1.00 10.77 N -ATOM 1285 CA VAL B 27 33.970 9.944 19.949 1.00 10.07 C -ATOM 1286 C VAL B 27 32.856 9.541 20.945 1.00 9.71 C -ATOM 1287 O VAL B 27 32.538 8.362 21.102 1.00 11.46 O -ATOM 1288 CB VAL B 27 33.427 9.814 18.543 1.00 10.84 C -ATOM 1289 CG1 VAL B 27 32.195 10.661 18.274 1.00 11.17 C -ATOM 1290 CG2 VAL B 27 34.530 10.139 17.499 1.00 11.48 C -ATOM 1291 N SER B 28 32.359 10.571 21.626 1.00 9.80 N -ATOM 1292 CA SER B 28 31.202 10.375 22.538 1.00 11.83 C -ATOM 1293 C SER B 28 29.949 10.643 21.722 1.00 12.42 C -ATOM 1294 O SER B 28 29.833 11.635 20.993 1.00 14.08 O -ATOM 1295 CB ASER B 28 31.335 11.485 23.631 0.50 16.44 C -ATOM 1296 CB BSER B 28 31.355 11.279 23.807 0.50 17.09 C -ATOM 1297 OG ASER B 28 32.380 11.093 24.523 0.50 21.44 O -ATOM 1298 OG BSER B 28 30.137 11.176 24.557 0.50 24.72 O -ATOM 1299 N VAL B 29 28.993 9.737 21.832 1.00 10.57 N -ATOM 1300 CA VAL B 29 27.727 9.794 21.123 1.00 11.65 C -ATOM 1301 C VAL B 29 26.580 9.765 22.148 1.00 12.65 C -ATOM 1302 O VAL B 29 26.481 8.839 22.962 1.00 18.35 O -ATOM 1303 CB VAL B 29 27.571 8.542 20.228 1.00 12.88 C -ATOM 1304 CG1 VAL B 29 26.270 8.650 19.427 1.00 20.91 C -ATOM 1305 CG2 VAL B 29 28.822 8.348 19.359 1.00 17.23 C -ATOM 1306 N GLU B 30 25.778 10.776 22.136 1.00 10.06 N -ATOM 1307 CA GLU B 30 24.683 10.890 23.113 1.00 11.54 C -ATOM 1308 C GLU B 30 23.401 11.235 22.360 1.00 9.92 C -ATOM 1309 O GLU B 30 23.375 12.168 21.559 1.00 13.32 O -ATOM 1310 CB GLU B 30 24.982 11.977 24.136 1.00 19.75 C -ATOM 1311 CG GLU B 30 24.039 12.328 25.190 1.00 35.85 C -ATOM 1312 CD GLU B 30 24.662 12.899 26.466 1.00 45.37 C -ATOM 1313 OE1 GLU B 30 25.690 13.608 26.378 1.00 61.74 O -ATOM 1314 OE2 GLU B 30 24.113 12.632 27.550 0.00 45.75 O -ATOM 1315 N GLY B 31 22.350 10.427 22.555 1.00 12.33 N -ATOM 1316 CA GLY B 31 21.134 10.650 21.867 1.00 14.97 C -ATOM 1317 C GLY B 31 19.888 10.226 22.614 1.00 10.89 C -ATOM 1318 O GLY B 31 19.902 9.575 23.629 1.00 13.03 O -ATOM 1319 N LYS B 32 18.792 10.652 22.007 1.00 10.11 N -ATOM 1320 CA LYS B 32 17.451 10.304 22.478 1.00 11.62 C -ATOM 1321 C LYS B 32 16.587 10.077 21.233 1.00 10.96 C -ATOM 1322 O LYS B 32 16.452 10.968 20.372 1.00 13.71 O -ATOM 1323 CB LYS B 32 16.900 11.485 23.316 1.00 16.26 C -ATOM 1324 CG LYS B 32 15.553 11.268 23.941 1.00 22.22 C -ATOM 1325 CD LYS B 32 15.073 12.409 24.837 1.00 28.34 C -ATOM 1326 CE LYS B 32 13.557 12.590 24.788 1.00 37.68 C -ATOM 1327 NZ LYS B 32 13.189 13.957 24.324 0.00 37.58 N -ATOM 1328 N ILE B 33 15.980 8.932 21.149 1.00 11.84 N -ATOM 1329 CA ILE B 33 15.079 8.546 20.058 1.00 11.23 C -ATOM 1330 C ILE B 33 13.737 8.076 20.599 1.00 11.92 C -ATOM 1331 O ILE B 33 13.711 7.302 21.537 1.00 14.58 O -ATOM 1332 CB ILE B 33 15.720 7.432 19.205 1.00 12.10 C -ATOM 1333 CG1 ILE B 33 17.156 7.814 18.800 1.00 13.36 C -ATOM 1334 CG2 ILE B 33 14.820 7.134 18.008 1.00 15.84 C -ATOM 1335 CD1 ILE B 33 17.928 6.664 18.136 1.00 15.01 C -ATOM 1336 N GLU B 34 12.664 8.659 20.065 1.00 12.60 N -ATOM 1337 CA GLU B 34 11.321 8.388 20.455 1.00 15.36 C -ATOM 1338 C GLU B 34 10.518 7.661 19.394 1.00 12.82 C -ATOM 1339 O GLU B 34 10.859 7.703 18.212 1.00 16.29 O -ATOM 1340 CB GLU B 34 10.547 9.694 20.817 1.00 21.93 C -ATOM 1341 CG GLU B 34 11.304 10.636 21.719 1.00 33.97 C -ATOM 1342 CD GLU B 34 10.817 12.065 21.600 1.00 46.26 C -ATOM 1343 OE1 GLU B 34 9.654 12.265 21.156 1.00 59.91 O -ATOM 1344 OE2 GLU B 34 11.570 12.997 21.953 1.00 63.14 O -ATOM 1345 N GLY B 35 9.498 6.925 19.864 1.00 14.11 N -ATOM 1346 CA GLY B 35 8.628 6.169 19.012 1.00 16.02 C -ATOM 1347 C GLY B 35 9.026 4.760 18.686 1.00 14.75 C -ATOM 1348 O GLY B 35 8.483 4.111 17.756 1.00 19.77 O -ATOM 1349 N LEU B 36 9.889 4.156 19.521 1.00 16.02 N -ATOM 1350 CA LEU B 36 10.409 2.840 19.221 1.00 13.98 C -ATOM 1351 C LEU B 36 9.676 1.770 20.053 1.00 13.32 C -ATOM 1352 O LEU B 36 9.315 1.970 21.192 1.00 17.54 O -ATOM 1353 CB LEU B 36 11.909 2.790 19.683 1.00 15.12 C -ATOM 1354 CG LEU B 36 12.872 3.608 18.852 1.00 11.72 C -ATOM 1355 CD1 LEU B 36 14.269 3.683 19.519 1.00 17.04 C -ATOM 1356 CD2 LEU B 36 13.006 3.059 17.458 1.00 14.04 C -ATOM 1357 N THR B 37 9.608 0.587 19.475 1.00 14.22 N -ATOM 1358 CA THR B 37 9.164 -0.594 20.184 1.00 13.20 C -ATOM 1359 C THR B 37 10.205 -0.986 21.236 1.00 11.21 C -ATOM 1360 O THR B 37 11.370 -0.806 21.045 1.00 12.97 O -ATOM 1361 CB THR B 37 8.907 -1.789 19.235 1.00 15.58 C -ATOM 1362 OG1 THR B 37 10.105 -2.055 18.513 1.00 20.00 O -ATOM 1363 CG2 THR B 37 7.838 -1.389 18.217 1.00 22.06 C -ATOM 1364 N ASP B 38 9.755 -1.577 22.335 1.00 12.57 N -ATOM 1365 CA ASP B 38 10.669 -1.947 23.384 1.00 13.35 C -ATOM 1366 C ASP B 38 11.677 -2.995 22.893 1.00 11.38 C -ATOM 1367 O ASP B 38 11.331 -3.917 22.185 1.00 17.42 O -ATOM 1368 CB ASP B 38 9.893 -2.631 24.519 1.00 19.02 C -ATOM 1369 CG ASP B 38 8.960 -1.790 25.292 1.00 24.09 C -ATOM 1370 OD1 ASP B 38 9.041 -0.577 25.321 1.00 29.42 O -ATOM 1371 OD2 ASP B 38 8.066 -2.418 25.985 1.00 41.67 O -ATOM 1372 N GLY B 39 12.884 -2.874 23.396 1.00 10.70 N -ATOM 1373 CA GLY B 39 13.926 -3.790 23.105 1.00 11.44 C -ATOM 1374 C GLY B 39 15.044 -3.187 22.293 1.00 11.36 C -ATOM 1375 O GLY B 39 15.239 -1.968 22.286 1.00 11.55 O -ATOM 1376 N LEU B 40 15.826 -4.070 21.709 1.00 12.11 N -ATOM 1377 CA LEU B 40 17.059 -3.664 20.997 1.00 11.32 C -ATOM 1378 C LEU B 40 16.749 -3.206 19.577 1.00 10.72 C -ATOM 1379 O LEU B 40 15.938 -3.793 18.846 1.00 12.18 O -ATOM 1380 CB LEU B 40 17.992 -4.895 20.901 1.00 13.17 C -ATOM 1381 CG LEU B 40 18.584 -5.436 22.180 1.00 17.48 C -ATOM 1382 CD1 LEU B 40 19.310 -6.742 21.934 1.00 24.46 C -ATOM 1383 CD2 LEU B 40 19.516 -4.450 22.861 1.00 22.67 C -ATOM 1384 N HIS B 41 17.468 -2.163 19.155 1.00 8.42 N -ATOM 1385 CA HIS B 41 17.395 -1.640 17.783 1.00 9.65 C -ATOM 1386 C HIS B 41 18.816 -1.336 17.291 1.00 8.23 C -ATOM 1387 O HIS B 41 19.551 -0.592 17.956 1.00 9.96 O -ATOM 1388 CB HIS B 41 16.595 -0.301 17.732 1.00 11.65 C -ATOM 1389 CG HIS B 41 15.137 -0.542 18.023 1.00 8.96 C -ATOM 1390 ND1 HIS B 41 14.213 -0.817 17.028 1.00 10.76 N -ATOM 1391 CD2 HIS B 41 14.489 -0.619 19.242 1.00 11.60 C -ATOM 1392 CE1 HIS B 41 13.027 -1.019 17.640 1.00 12.58 C -ATOM 1393 NE2 HIS B 41 13.176 -0.919 18.948 1.00 12.08 N -ATOM 1394 N GLY B 42 19.162 -1.813 16.098 1.00 8.55 N -ATOM 1395 CA GLY B 42 20.451 -1.504 15.555 1.00 7.43 C -ATOM 1396 C GLY B 42 20.663 -0.022 15.332 1.00 8.11 C -ATOM 1397 O GLY B 42 19.738 0.664 14.903 1.00 9.46 O -ATOM 1398 N PHE B 43 21.869 0.455 15.542 1.00 8.39 N -ATOM 1399 CA PHE B 43 22.196 1.884 15.356 1.00 7.19 C -ATOM 1400 C PHE B 43 23.542 1.936 14.620 1.00 7.61 C -ATOM 1401 O PHE B 43 24.585 1.561 15.172 1.00 9.46 O -ATOM 1402 CB PHE B 43 22.298 2.566 16.719 1.00 12.03 C -ATOM 1403 CG PHE B 43 22.543 4.067 16.613 1.00 12.96 C -ATOM 1404 CD1 PHE B 43 21.539 4.901 16.114 1.00 16.45 C -ATOM 1405 CD2 PHE B 43 23.769 4.604 17.014 1.00 17.35 C -ATOM 1406 CE1 PHE B 43 21.759 6.278 16.019 1.00 18.01 C -ATOM 1407 CE2 PHE B 43 23.990 5.982 16.920 1.00 21.11 C -ATOM 1408 CZ PHE B 43 22.985 6.819 16.423 1.00 18.38 C -ATOM 1409 N HIS B 44 23.501 2.389 13.377 1.00 7.40 N -ATOM 1410 CA HIS B 44 24.700 2.399 12.518 1.00 7.19 C -ATOM 1411 C HIS B 44 24.851 3.684 11.716 1.00 6.10 C -ATOM 1412 O HIS B 44 23.901 4.465 11.570 1.00 8.81 O -ATOM 1413 CB HIS B 44 24.627 1.301 11.447 1.00 10.27 C -ATOM 1414 CG HIS B 44 24.122 -0.046 11.958 1.00 7.47 C -ATOM 1415 ND1 HIS B 44 23.116 -0.749 11.301 1.00 9.15 N -ATOM 1416 CD2 HIS B 44 24.479 -0.802 13.027 1.00 9.95 C -ATOM 1417 CE1 HIS B 44 22.899 -1.870 11.963 1.00 9.84 C -ATOM 1418 NE2 HIS B 44 23.705 -1.917 12.995 1.00 9.52 N -ATOM 1419 N ILE B 45 26.066 3.837 11.220 1.00 6.87 N -ATOM 1420 CA ILE B 45 26.430 4.934 10.322 1.00 6.59 C -ATOM 1421 C ILE B 45 26.535 4.365 8.909 1.00 8.17 C -ATOM 1422 O ILE B 45 27.416 3.540 8.616 1.00 8.64 O -ATOM 1423 CB ILE B 45 27.777 5.556 10.710 1.00 7.67 C -ATOM 1424 CG1 ILE B 45 27.837 6.020 12.166 1.00 10.16 C -ATOM 1425 CG2 ILE B 45 28.121 6.793 9.870 1.00 10.67 C -ATOM 1426 CD1 ILE B 45 26.716 6.995 12.532 1.00 12.08 C -ATOM 1427 N HIS B 46 25.615 4.810 8.079 1.00 6.99 N -ATOM 1428 CA HIS B 46 25.555 4.397 6.675 1.00 7.15 C -ATOM 1429 C HIS B 46 26.331 5.401 5.855 1.00 8.43 C -ATOM 1430 O HIS B 46 26.552 6.551 6.276 1.00 9.48 O -ATOM 1431 CB HIS B 46 24.095 4.266 6.242 1.00 8.14 C -ATOM 1432 CG HIS B 46 23.436 3.007 6.820 1.00 7.85 C -ATOM 1433 ND1 HIS B 46 22.874 2.027 6.006 1.00 9.06 N -ATOM 1434 CD2 HIS B 46 23.259 2.579 8.101 1.00 9.26 C -ATOM 1435 CE1 HIS B 46 22.393 1.070 6.782 1.00 11.14 C -ATOM 1436 NE2 HIS B 46 22.614 1.384 8.033 1.00 8.66 N -ATOM 1437 N VAL B 47 26.859 4.978 4.718 1.00 7.38 N -ATOM 1438 CA VAL B 47 27.869 5.674 3.959 1.00 7.86 C -ATOM 1439 C VAL B 47 27.487 6.987 3.386 1.00 9.04 C -ATOM 1440 O VAL B 47 28.283 7.968 3.402 1.00 10.24 O -ATOM 1441 CB VAL B 47 28.520 4.784 2.895 1.00 9.19 C -ATOM 1442 CG1 VAL B 47 27.593 4.227 1.871 1.00 12.95 C -ATOM 1443 CG2 VAL B 47 29.789 5.352 2.305 1.00 14.97 C -ATOM 1444 N PHE B 48 26.315 7.101 2.768 1.00 8.74 N -ATOM 1445 CA PHE B 48 25.975 8.342 2.094 1.00 7.62 C -ATOM 1446 C PHE B 48 25.077 9.226 2.956 1.00 8.06 C -ATOM 1447 O PHE B 48 24.263 8.761 3.735 1.00 16.11 O -ATOM 1448 CB PHE B 48 25.187 8.024 0.776 1.00 9.10 C -ATOM 1449 CG PHE B 48 25.984 7.216 -0.223 1.00 12.10 C -ATOM 1450 CD1 PHE B 48 27.199 7.664 -0.658 1.00 14.35 C -ATOM 1451 CD2 PHE B 48 25.511 5.983 -0.718 1.00 13.77 C -ATOM 1452 CE1 PHE B 48 27.946 6.983 -1.581 1.00 18.06 C -ATOM 1453 CE2 PHE B 48 26.260 5.287 -1.624 1.00 17.58 C -ATOM 1454 CZ PHE B 48 27.510 5.760 -2.055 1.00 18.50 C -ATOM 1455 N GLY B 49 25.204 10.495 2.762 1.00 9.25 N -ATOM 1456 CA GLY B 49 24.404 11.532 3.346 1.00 9.43 C -ATOM 1457 C GLY B 49 23.296 11.948 2.361 1.00 8.43 C -ATOM 1458 O GLY B 49 23.096 13.165 2.202 1.00 13.04 O -ATOM 1459 N ASP B 50 22.648 11.003 1.773 1.00 9.27 N -ATOM 1460 CA ASP B 50 21.645 11.206 0.681 1.00 9.94 C -ATOM 1461 C ASP B 50 20.271 10.766 1.183 1.00 10.82 C -ATOM 1462 O ASP B 50 20.001 9.580 1.402 1.00 11.90 O -ATOM 1463 CB ASP B 50 22.041 10.407 -0.529 1.00 11.88 C -ATOM 1464 CG ASP B 50 21.102 10.573 -1.726 1.00 11.92 C -ATOM 1465 OD1 ASP B 50 19.989 11.085 -1.504 1.00 13.45 O -ATOM 1466 OD2 ASP B 50 21.483 10.190 -2.839 1.00 16.98 O -ATOM 1467 N ASN B 51 19.439 11.790 1.435 1.00 11.93 N -ATOM 1468 CA ASN B 51 18.090 11.474 1.961 1.00 13.48 C -ATOM 1469 C ASN B 51 17.045 11.811 0.955 1.00 11.24 C -ATOM 1470 O ASN B 51 15.844 12.012 1.144 1.00 13.95 O -ATOM 1471 CB AASN B 51 17.967 11.896 3.389 0.50 20.42 C -ATOM 1472 CB BASN B 51 17.735 12.619 2.883 0.50 15.02 C -ATOM 1473 CG AASN B 51 18.821 11.278 4.438 0.50 28.77 C -ATOM 1474 CG BASN B 51 16.740 12.364 3.969 0.50 21.44 C -ATOM 1475 OD1AASN B 51 19.557 10.225 4.357 0.50 31.72 O -ATOM 1476 OD1BASN B 51 16.405 11.206 4.455 0.50 25.30 O -ATOM 1477 ND2AASN B 51 18.777 11.836 5.679 0.50 29.09 N -ATOM 1478 ND2BASN B 51 15.803 13.327 4.177 0.50 25.93 N -ATOM 1479 N THR B 52 17.478 11.779 -0.356 1.00 11.65 N -ATOM 1480 CA THR B 52 16.560 12.015 -1.428 1.00 13.25 C -ATOM 1481 C THR B 52 15.464 10.923 -1.574 1.00 15.47 C -ATOM 1482 O THR B 52 14.393 11.253 -2.129 1.00 20.79 O -ATOM 1483 CB THR B 52 17.201 12.196 -2.799 1.00 13.83 C -ATOM 1484 OG1 THR B 52 17.965 11.043 -3.158 1.00 16.98 O -ATOM 1485 CG2 THR B 52 18.088 13.433 -2.841 1.00 19.03 C -ATOM 1486 N ASN B 53 15.730 9.705 -1.242 1.00 15.41 N -ATOM 1487 CA ASN B 53 14.708 8.602 -1.242 1.00 15.79 C -ATOM 1488 C ASN B 53 14.539 8.155 0.218 1.00 16.88 C -ATOM 1489 O ASN B 53 14.546 7.008 0.536 1.00 20.75 O -ATOM 1490 CB ASN B 53 15.212 7.449 -2.094 1.00 19.72 C -ATOM 1491 CG ASN B 53 14.224 6.505 -2.609 1.00 31.95 C -ATOM 1492 OD1 ASN B 53 13.012 6.741 -2.501 1.00 39.79 O -ATOM 1493 ND2 ASN B 53 14.710 5.370 -3.201 1.00 38.88 N -ATOM 1494 N GLY B 54 14.405 9.185 1.098 1.00 16.47 N -ATOM 1495 CA GLY B 54 14.324 8.863 2.510 1.00 17.39 C -ATOM 1496 C GLY B 54 15.580 8.152 2.979 1.00 15.45 C -ATOM 1497 O GLY B 54 16.685 8.349 2.508 1.00 17.59 O -ATOM 1498 N CYS B 55 15.388 7.204 3.943 1.00 12.00 N -ATOM 1499 CA CYS B 55 16.543 6.468 4.433 1.00 11.65 C -ATOM 1500 C CYS B 55 17.090 5.444 3.453 1.00 11.60 C -ATOM 1501 O CYS B 55 18.168 4.886 3.688 1.00 12.39 O -ATOM 1502 CB CYS B 55 16.226 5.843 5.774 1.00 13.15 C -ATOM 1503 SG CYS B 55 15.599 6.994 7.047 1.00 13.45 S -ATOM 1504 N MET B 56 16.311 5.116 2.415 1.00 13.08 N -ATOM 1505 CA MET B 56 16.693 4.088 1.469 1.00 13.16 C -ATOM 1506 C MET B 56 17.813 4.498 0.544 1.00 12.70 C -ATOM 1507 O MET B 56 18.412 3.611 -0.093 1.00 20.23 O -ATOM 1508 CB MET B 56 15.500 3.509 0.740 1.00 24.62 C -ATOM 1509 CG MET B 56 14.461 2.853 1.732 1.00 36.19 C -ATOM 1510 SD MET B 56 15.196 1.702 2.925 1.00 66.92 S -ATOM 1511 CE MET B 56 16.019 0.565 1.772 1.00117.91 C -ATOM 1512 N SER B 57 18.160 5.782 0.490 1.00 10.10 N -ATOM 1513 CA SER B 57 19.255 6.265 -0.251 1.00 11.85 C -ATOM 1514 C SER B 57 20.556 6.392 0.531 1.00 10.32 C -ATOM 1515 O SER B 57 21.567 6.845 -0.088 1.00 12.49 O -ATOM 1516 CB SER B 57 18.951 7.544 -0.996 1.00 12.36 C -ATOM 1517 OG SER B 57 18.131 8.396 -0.300 1.00 13.98 O -ATOM 1518 N ALA B 58 20.600 6.019 1.782 1.00 8.53 N -ATOM 1519 CA ALA B 58 21.786 6.171 2.615 1.00 8.49 C -ATOM 1520 C ALA B 58 22.895 5.191 2.315 1.00 9.16 C -ATOM 1521 O ALA B 58 23.975 5.324 2.889 1.00 10.68 O -ATOM 1522 CB ALA B 58 21.384 6.143 4.061 1.00 11.60 C -ATOM 1523 N GLY B 59 22.667 4.176 1.491 1.00 9.13 N -ATOM 1524 CA GLY B 59 23.661 3.194 1.139 1.00 10.46 C -ATOM 1525 C GLY B 59 23.853 2.183 2.262 1.00 9.03 C -ATOM 1526 O GLY B 59 23.067 2.115 3.213 1.00 10.05 O -ATOM 1527 N SER B 60 24.903 1.392 2.148 1.00 9.35 N -ATOM 1528 CA SER B 60 25.254 0.396 3.133 1.00 10.25 C -ATOM 1529 C SER B 60 26.080 0.982 4.266 1.00 9.38 C -ATOM 1530 O SER B 60 26.241 2.206 4.364 1.00 10.41 O -ATOM 1531 CB SER B 60 25.915 -0.806 2.438 1.00 16.52 C -ATOM 1532 OG SER B 60 26.984 -0.426 1.635 1.00 28.98 O -ATOM 1533 N HIS B 61 26.600 0.168 5.179 1.00 7.37 N -ATOM 1534 CA HIS B 61 27.404 0.698 6.270 1.00 7.17 C -ATOM 1535 C HIS B 61 28.686 1.322 5.817 1.00 8.41 C -ATOM 1536 O HIS B 61 29.357 0.799 4.900 1.00 11.13 O -ATOM 1537 CB HIS B 61 27.675 -0.407 7.294 1.00 7.61 C -ATOM 1538 CG HIS B 61 26.440 -0.878 7.988 1.00 8.43 C -ATOM 1539 ND1 HIS B 61 26.366 -1.968 8.820 1.00 8.38 N -ATOM 1540 CD2 HIS B 61 25.223 -0.250 8.031 1.00 10.48 C -ATOM 1541 CE1 HIS B 61 25.127 -2.052 9.301 1.00 13.14 C -ATOM 1542 NE2 HIS B 61 24.435 -0.996 8.832 1.00 10.05 N -ATOM 1543 N PHE B 62 29.089 2.406 6.500 1.00 7.71 N -ATOM 1544 CA PHE B 62 30.393 3.029 6.227 1.00 8.28 C -ATOM 1545 C PHE B 62 31.489 1.999 6.516 1.00 7.77 C -ATOM 1546 O PHE B 62 31.624 1.514 7.647 1.00 9.00 O -ATOM 1547 CB PHE B 62 30.529 4.281 7.068 1.00 9.20 C -ATOM 1548 CG PHE B 62 31.809 5.074 6.848 1.00 9.22 C -ATOM 1549 CD1 PHE B 62 32.348 5.203 5.572 1.00 10.80 C -ATOM 1550 CD2 PHE B 62 32.471 5.664 7.906 1.00 11.72 C -ATOM 1551 CE1 PHE B 62 33.466 5.970 5.397 1.00 12.90 C -ATOM 1552 CE2 PHE B 62 33.608 6.444 7.733 1.00 14.52 C -ATOM 1553 CZ PHE B 62 34.121 6.556 6.461 1.00 13.35 C -ATOM 1554 N ASN B 63 32.282 1.615 5.546 1.00 9.51 N -ATOM 1555 CA ASN B 63 33.191 0.499 5.582 1.00 11.12 C -ATOM 1556 C ASN B 63 34.463 0.714 4.805 1.00 12.10 C -ATOM 1557 O ASN B 63 34.777 -0.055 3.872 1.00 14.34 O -ATOM 1558 CB ASN B 63 32.440 -0.756 5.077 1.00 12.18 C -ATOM 1559 CG ASN B 63 33.171 -2.050 5.246 1.00 11.73 C -ATOM 1560 OD1 ASN B 63 34.081 -2.181 6.058 1.00 12.68 O -ATOM 1561 ND2 ASN B 63 32.784 -3.074 4.458 1.00 13.71 N -ATOM 1562 N PRO B 64 35.252 1.735 5.114 1.00 11.17 N -ATOM 1563 CA PRO B 64 36.478 1.997 4.311 1.00 14.58 C -ATOM 1564 C PRO B 64 37.482 0.918 4.355 1.00 16.66 C -ATOM 1565 O PRO B 64 38.346 0.828 3.474 1.00 21.29 O -ATOM 1566 CB PRO B 64 36.988 3.308 4.840 1.00 17.28 C -ATOM 1567 CG PRO B 64 36.454 3.305 6.265 1.00 16.27 C -ATOM 1568 CD PRO B 64 35.085 2.696 6.176 1.00 15.08 C -ATOM 1569 N GLU B 65 37.466 0.041 5.345 1.00 16.34 N -ATOM 1570 CA GLU B 65 38.471 -1.006 5.447 1.00 19.60 C -ATOM 1571 C GLU B 65 38.044 -2.306 4.781 1.00 20.30 C -ATOM 1572 O GLU B 65 38.791 -3.283 4.797 1.00 26.96 O -ATOM 1573 CB GLU B 65 38.864 -1.264 6.909 1.00 22.51 C -ATOM 1574 CG GLU B 65 39.429 -0.106 7.668 1.00 20.95 C -ATOM 1575 CD GLU B 65 40.777 0.372 7.125 1.00 24.39 C -ATOM 1576 OE1 GLU B 65 41.546 -0.477 6.692 1.00 30.79 O -ATOM 1577 OE2 GLU B 65 41.005 1.612 7.203 1.00 37.00 O -ATOM 1578 N ASN B 66 36.819 -2.383 4.212 1.00 17.51 N -ATOM 1579 CA ASN B 66 36.364 -3.582 3.540 1.00 20.52 C -ATOM 1580 C ASN B 66 36.264 -4.815 4.432 1.00 17.18 C -ATOM 1581 O ASN B 66 36.616 -5.957 4.048 1.00 21.73 O -ATOM 1582 CB ASN B 66 37.188 -3.872 2.312 1.00 29.81 C -ATOM 1583 CG ASN B 66 37.419 -2.688 1.415 1.00 41.54 C -ATOM 1584 OD1 ASN B 66 36.509 -2.260 0.701 1.00 73.59 O -ATOM 1585 ND2 ASN B 66 38.629 -2.133 1.431 0.00 46.23 N -ATOM 1586 N LYS B 67 35.746 -4.582 5.624 1.00 16.40 N -ATOM 1587 CA LYS B 67 35.570 -5.683 6.567 1.00 16.91 C -ATOM 1588 C LYS B 67 34.158 -6.183 6.586 1.00 15.06 C -ATOM 1589 O LYS B 67 33.239 -5.639 5.943 1.00 15.64 O -ATOM 1590 CB LYS B 67 36.070 -5.253 7.973 1.00 18.31 C -ATOM 1591 CG LYS B 67 37.615 -5.054 7.920 1.00 26.39 C -ATOM 1592 CD LYS B 67 38.263 -5.043 9.243 1.00 30.26 C -ATOM 1593 CE LYS B 67 39.790 -4.991 9.196 1.00 37.10 C -ATOM 1594 NZ LYS B 67 40.373 -5.389 10.492 1.00 46.61 N -ATOM 1595 N ASN B 68 33.929 -7.236 7.379 1.00 15.86 N -ATOM 1596 CA ASN B 68 32.621 -7.746 7.620 1.00 13.55 C -ATOM 1597 C ASN B 68 31.949 -6.965 8.757 1.00 11.52 C -ATOM 1598 O ASN B 68 32.618 -6.291 9.539 1.00 14.29 O -ATOM 1599 CB ASN B 68 32.714 -9.235 8.009 1.00 13.50 C -ATOM 1600 CG ASN B 68 33.185 -10.105 6.902 1.00 17.32 C -ATOM 1601 OD1 ASN B 68 34.017 -11.006 7.139 1.00 37.30 O -ATOM 1602 ND2 ASN B 68 32.652 -9.947 5.728 1.00 21.80 N -ATOM 1603 N HIS B 69 30.610 -7.086 8.785 1.00 11.61 N -ATOM 1604 CA HIS B 69 29.818 -6.533 9.881 1.00 8.76 C -ATOM 1605 C HIS B 69 30.068 -7.344 11.171 1.00 10.40 C -ATOM 1606 O HIS B 69 30.187 -8.532 11.157 1.00 13.61 O -ATOM 1607 CB HIS B 69 28.312 -6.684 9.533 1.00 8.68 C -ATOM 1608 CG HIS B 69 27.404 -6.063 10.543 1.00 8.33 C -ATOM 1609 ND1 HIS B 69 27.133 -4.676 10.560 1.00 8.36 N -ATOM 1610 CD2 HIS B 69 26.735 -6.641 11.573 1.00 9.93 C -ATOM 1611 CE1 HIS B 69 26.336 -4.458 11.618 1.00 9.74 C -ATOM 1612 NE2 HIS B 69 26.086 -5.639 12.204 1.00 9.58 N -ATOM 1613 N GLY B 70 30.170 -6.559 12.270 1.00 9.35 N -ATOM 1614 CA GLY B 70 30.366 -7.142 13.566 1.00 11.06 C -ATOM 1615 C GLY B 70 29.892 -6.261 14.704 1.00 11.96 C -ATOM 1616 O GLY B 70 29.196 -5.257 14.499 1.00 12.80 O -ATOM 1617 N ALA B 71 30.276 -6.646 15.920 1.00 12.10 N -ATOM 1618 CA ALA B 71 29.959 -5.870 17.106 1.00 9.96 C -ATOM 1619 C ALA B 71 30.938 -4.693 17.241 1.00 9.74 C -ATOM 1620 O ALA B 71 32.055 -4.778 16.723 1.00 11.63 O -ATOM 1621 CB ALA B 71 30.071 -6.730 18.325 1.00 13.76 C -ATOM 1622 N PRO B 72 30.581 -3.666 18.002 1.00 10.08 N -ATOM 1623 CA PRO B 72 31.532 -2.565 18.244 1.00 11.20 C -ATOM 1624 C PRO B 72 32.814 -3.013 18.882 1.00 12.23 C -ATOM 1625 O PRO B 72 33.877 -2.438 18.620 1.00 12.30 O -ATOM 1626 CB PRO B 72 30.759 -1.608 19.129 1.00 16.90 C -ATOM 1627 CG PRO B 72 29.376 -1.997 19.107 1.00 16.66 C -ATOM 1628 CD PRO B 72 29.238 -3.342 18.492 1.00 13.62 C -ATOM 1629 N GLY B 73 32.808 -4.092 19.657 1.00 13.52 N -ATOM 1630 CA GLY B 73 33.990 -4.632 20.268 1.00 13.75 C -ATOM 1631 C GLY B 73 34.797 -5.578 19.457 1.00 13.51 C -ATOM 1632 O GLY B 73 35.823 -6.048 19.941 1.00 17.76 O -ATOM 1633 N ASP B 74 34.389 -5.956 18.238 1.00 13.36 N -ATOM 1634 CA ASP B 74 35.129 -6.873 17.388 1.00 13.02 C -ATOM 1635 C ASP B 74 36.178 -6.099 16.569 1.00 14.74 C -ATOM 1636 O ASP B 74 35.983 -4.964 16.219 1.00 15.87 O -ATOM 1637 CB ASP B 74 34.153 -7.496 16.347 1.00 13.70 C -ATOM 1638 CG ASP B 74 33.180 -8.469 16.982 1.00 13.40 C -ATOM 1639 OD1 ASP B 74 33.501 -9.002 18.092 1.00 22.26 O -ATOM 1640 OD2 ASP B 74 32.175 -8.834 16.384 1.00 16.42 O -ATOM 1641 N THR B 75 37.302 -6.782 16.238 1.00 15.77 N -ATOM 1642 CA THR B 75 38.229 -6.151 15.297 1.00 19.59 C -ATOM 1643 C THR B 75 37.709 -6.277 13.876 1.00 18.26 C -ATOM 1644 O THR B 75 38.020 -5.428 13.049 1.00 21.47 O -ATOM 1645 CB THR B 75 39.654 -6.687 15.415 1.00 27.72 C -ATOM 1646 OG1 THR B 75 39.653 -8.114 15.313 1.00 34.98 O -ATOM 1647 CG2 THR B 75 40.147 -6.415 16.857 1.00 35.05 C -ATOM 1648 N ASP B 76 36.926 -7.302 13.559 1.00 15.81 N -ATOM 1649 CA ASP B 76 36.318 -7.429 12.222 1.00 12.97 C -ATOM 1650 C ASP B 76 34.906 -6.804 12.321 1.00 11.83 C -ATOM 1651 O ASP B 76 33.969 -7.466 12.686 1.00 14.33 O -ATOM 1652 CB ASP B 76 36.215 -8.845 11.745 1.00 17.64 C -ATOM 1653 CG ASP B 76 35.896 -9.082 10.302 1.00 27.44 C -ATOM 1654 OD1 ASP B 76 35.964 -8.166 9.459 1.00 26.93 O -ATOM 1655 OD2 ASP B 76 35.570 -10.278 9.922 1.00 30.63 O -ATOM 1656 N ARG B 77 34.859 -5.527 12.062 1.00 11.48 N -ATOM 1657 CA ARG B 77 33.610 -4.757 12.075 1.00 8.79 C -ATOM 1658 C ARG B 77 33.697 -3.660 11.034 1.00 9.54 C -ATOM 1659 O ARG B 77 34.829 -3.267 10.652 1.00 11.02 O -ATOM 1660 CB ARG B 77 33.360 -4.100 13.478 1.00 11.64 C -ATOM 1661 CG ARG B 77 34.486 -3.181 13.873 1.00 10.39 C -ATOM 1662 CD ARG B 77 34.147 -2.310 15.050 1.00 12.01 C -ATOM 1663 NE ARG B 77 33.402 -1.107 14.746 1.00 10.45 N -ATOM 1664 CZ ARG B 77 33.349 -0.050 15.543 1.00 8.70 C -ATOM 1665 NH1 ARG B 77 33.683 -0.114 16.820 1.00 9.89 N -ATOM 1666 NH2 ARG B 77 32.854 1.110 15.047 1.00 10.63 N -ATOM 1667 N HIS B 78 32.569 -3.119 10.618 1.00 9.40 N -ATOM 1668 CA HIS B 78 32.600 -1.905 9.800 1.00 9.01 C -ATOM 1669 C HIS B 78 32.854 -0.675 10.708 1.00 9.34 C -ATOM 1670 O HIS B 78 32.463 -0.675 11.884 1.00 9.60 O -ATOM 1671 CB HIS B 78 31.168 -1.684 9.208 1.00 9.71 C -ATOM 1672 CG HIS B 78 30.688 -2.795 8.343 1.00 10.12 C -ATOM 1673 ND1 HIS B 78 29.379 -3.205 8.253 1.00 9.66 N -ATOM 1674 CD2 HIS B 78 31.450 -3.548 7.439 1.00 11.54 C -ATOM 1675 CE1 HIS B 78 29.325 -4.157 7.297 1.00 9.48 C -ATOM 1676 NE2 HIS B 78 30.544 -4.372 6.805 1.00 12.08 N -ATOM 1677 N VAL B 79 33.459 0.364 10.174 1.00 8.32 N -ATOM 1678 CA VAL B 79 33.613 1.607 10.951 1.00 8.10 C -ATOM 1679 C VAL B 79 32.255 2.085 11.452 1.00 8.09 C -ATOM 1680 O VAL B 79 32.095 2.527 12.592 1.00 9.80 O -ATOM 1681 CB VAL B 79 34.288 2.704 10.071 1.00 9.99 C -ATOM 1682 CG1 VAL B 79 34.258 4.054 10.831 1.00 11.68 C -ATOM 1683 CG2 VAL B 79 35.795 2.381 9.835 1.00 13.01 C -ATOM 1684 N GLY B 80 31.176 1.901 10.644 1.00 8.25 N -ATOM 1685 CA GLY B 80 29.868 2.311 11.109 1.00 8.60 C -ATOM 1686 C GLY B 80 29.062 1.444 12.021 1.00 7.68 C -ATOM 1687 O GLY B 80 27.898 1.817 12.350 1.00 8.60 O -ATOM 1688 N ASP B 81 29.645 0.368 12.581 1.00 7.80 N -ATOM 1689 CA ASP B 81 28.976 -0.582 13.436 1.00 7.28 C -ATOM 1690 C ASP B 81 28.987 -0.191 14.907 1.00 6.70 C -ATOM 1691 O ASP B 81 29.866 -0.540 15.660 1.00 11.69 O -ATOM 1692 CB ASP B 81 29.608 -1.952 13.278 1.00 8.62 C -ATOM 1693 CG ASP B 81 29.348 -2.559 11.900 1.00 7.13 C -ATOM 1694 OD1 ASP B 81 28.449 -2.043 11.178 1.00 7.84 O -ATOM 1695 OD2 ASP B 81 29.976 -3.586 11.593 1.00 8.57 O -ATOM 1696 N LEU B 82 27.915 0.548 15.327 1.00 7.86 N -ATOM 1697 CA LEU B 82 27.716 1.030 16.640 1.00 7.82 C -ATOM 1698 C LEU B 82 26.851 0.181 17.515 1.00 10.13 C -ATOM 1699 O LEU B 82 26.478 0.574 18.632 1.00 13.06 O -ATOM 1700 CB LEU B 82 27.355 2.509 16.642 1.00 7.82 C -ATOM 1701 CG LEU B 82 28.262 3.478 15.969 1.00 11.37 C -ATOM 1702 CD1 LEU B 82 27.711 4.905 16.040 1.00 15.49 C -ATOM 1703 CD2 LEU B 82 29.701 3.466 16.488 1.00 20.47 C -ATOM 1704 N GLY B 83 26.496 -1.025 17.036 1.00 8.74 N -ATOM 1705 CA GLY B 83 25.709 -1.975 17.835 1.00 9.34 C -ATOM 1706 C GLY B 83 24.259 -1.644 18.002 1.00 8.89 C -ATOM 1707 O GLY B 83 23.619 -1.273 17.022 1.00 13.02 O -ATOM 1708 N ASN B 84 23.702 -1.855 19.192 1.00 9.82 N -ATOM 1709 CA ASN B 84 22.343 -1.661 19.512 1.00 9.06 C -ATOM 1710 C ASN B 84 22.121 -0.580 20.580 1.00 9.60 C -ATOM 1711 O ASN B 84 22.923 -0.390 21.468 1.00 14.17 O -ATOM 1712 CB ASN B 84 21.711 -2.972 20.051 1.00 10.69 C -ATOM 1713 CG ASN B 84 21.580 -4.049 19.022 1.00 9.89 C -ATOM 1714 OD1 ASN B 84 20.815 -3.892 18.058 1.00 12.41 O -ATOM 1715 ND2 ASN B 84 22.268 -5.181 19.240 1.00 13.27 N -ATOM 1716 N VAL B 85 20.962 0.081 20.447 1.00 10.18 N -ATOM 1717 CA VAL B 85 20.408 0.897 21.487 1.00 9.80 C -ATOM 1718 C VAL B 85 19.164 0.208 22.052 1.00 8.66 C -ATOM 1719 O VAL B 85 18.523 -0.579 21.362 1.00 11.99 O -ATOM 1720 CB VAL B 85 20.124 2.337 21.087 1.00 12.13 C -ATOM 1721 CG1 VAL B 85 21.425 3.022 20.562 1.00 15.50 C -ATOM 1722 CG2 VAL B 85 19.022 2.422 20.010 1.00 14.82 C -ATOM 1723 N THR B 86 18.850 0.478 23.307 1.00 10.35 N -ATOM 1724 CA THR B 86 17.733 -0.200 23.989 1.00 10.74 C -ATOM 1725 C THR B 86 16.600 0.793 24.227 1.00 11.15 C -ATOM 1726 O THR B 86 16.844 1.839 24.866 1.00 14.25 O -ATOM 1727 CB THR B 86 18.186 -0.790 25.343 1.00 12.44 C -ATOM 1728 OG1 THR B 86 19.231 -1.729 25.124 1.00 17.40 O -ATOM 1729 CG2 THR B 86 17.036 -1.454 26.048 1.00 19.01 C -ATOM 1730 N ALA B 87 15.418 0.461 23.774 1.00 10.10 N -ATOM 1731 CA ALA B 87 14.237 1.287 24.011 1.00 11.56 C -ATOM 1732 C ALA B 87 13.419 0.751 25.178 1.00 12.15 C -ATOM 1733 O ALA B 87 13.231 -0.472 25.262 1.00 13.44 O -ATOM 1734 CB ALA B 87 13.362 1.405 22.778 1.00 13.13 C -ATOM 1735 N GLU B 88 12.963 1.682 26.014 1.00 11.24 N -ATOM 1736 CA GLU B 88 12.077 1.400 27.142 1.00 12.36 C -ATOM 1737 C GLU B 88 10.997 2.506 27.206 1.00 13.32 C -ATOM 1738 O GLU B 88 11.314 3.658 27.135 1.00 15.53 O -ATOM 1739 CB GLU B 88 12.864 1.448 28.465 1.00 17.68 C -ATOM 1740 CG GLU B 88 13.864 0.430 28.671 1.00 17.01 C -ATOM 1741 CD GLU B 88 14.649 0.476 29.978 1.00 20.19 C -ATOM 1742 OE1 GLU B 88 14.553 1.515 30.678 1.00 27.39 O -ATOM 1743 OE2 GLU B 88 15.437 -0.458 30.210 1.00 24.82 O -ATOM 1744 N GLY B 90 9.713 2.092 27.328 1.00 17.82 N -ATOM 1745 CA GLY B 90 8.634 3.054 27.357 1.00 21.21 C -ATOM 1746 C GLY B 90 8.628 3.941 26.125 1.00 22.66 C -ATOM 1747 O GLY B 90 8.224 5.107 26.192 1.00 25.34 O -ATOM 1748 N GLY B 91 9.083 3.400 25.000 1.00 18.93 N -ATOM 1749 CA GLY B 91 9.083 4.101 23.745 1.00 18.08 C -ATOM 1750 C GLY B 91 10.315 4.885 23.420 1.00 14.59 C -ATOM 1751 O GLY B 91 10.405 5.465 22.285 1.00 21.62 O -ATOM 1752 N VAL B 92 11.226 5.015 24.353 1.00 13.80 N -ATOM 1753 CA VAL B 92 12.367 5.898 24.211 1.00 12.52 C -ATOM 1754 C VAL B 92 13.667 5.149 24.409 1.00 12.37 C -ATOM 1755 O VAL B 92 13.797 4.385 25.362 1.00 13.13 O -ATOM 1756 CB AVAL B 92 12.287 7.003 25.296 0.50 10.80 C -ATOM 1757 CB BVAL B 92 12.514 7.322 24.749 0.50 15.72 C -ATOM 1758 CG1AVAL B 92 13.356 8.075 25.034 0.50 10.71 C -ATOM 1759 CG1BVAL B 92 11.200 8.084 24.765 0.50 18.30 C -ATOM 1760 CG2AVAL B 92 10.939 7.588 25.438 0.50 19.00 C -ATOM 1761 CG2BVAL B 92 13.309 7.469 25.962 0.50 20.59 C -ATOM 1762 N ALA B 93 14.644 5.485 23.537 1.00 12.02 N -ATOM 1763 CA ALA B 93 16.013 5.057 23.716 1.00 10.62 C -ATOM 1764 C ALA B 93 16.878 6.289 24.049 1.00 12.00 C -ATOM 1765 O ALA B 93 16.936 7.182 23.237 1.00 15.04 O -ATOM 1766 CB ALA B 93 16.617 4.382 22.470 1.00 14.24 C -ATOM 1767 N GLN B 94 17.444 6.293 25.237 1.00 13.98 N -ATOM 1768 CA GLN B 94 18.323 7.439 25.627 1.00 14.08 C -ATOM 1769 C GLN B 94 19.638 6.765 26.017 1.00 12.31 C -ATOM 1770 O GLN B 94 19.680 5.846 26.811 1.00 20.67 O -ATOM 1771 CB GLN B 94 17.704 8.133 26.871 1.00 20.34 C -ATOM 1772 CG GLN B 94 18.379 9.412 27.258 1.00 36.83 C -ATOM 1773 CD GLN B 94 17.566 10.307 28.164 1.00 51.52 C -ATOM 1774 OE1 GLN B 94 16.392 10.036 28.489 1.00 54.63 O -ATOM 1775 NE2 GLN B 94 18.199 11.387 28.645 1.00 64.33 N -ATOM 1776 N PHE B 95 20.684 7.199 25.280 1.00 13.23 N -ATOM 1777 CA PHE B 95 21.935 6.487 25.358 1.00 13.93 C -ATOM 1778 C PHE B 95 23.144 7.374 25.289 1.00 11.56 C -ATOM 1779 O PHE B 95 23.055 8.507 24.804 1.00 12.51 O -ATOM 1780 CB PHE B 95 21.974 5.404 24.260 1.00 16.31 C -ATOM 1781 CG PHE B 95 21.862 6.003 22.878 1.00 14.04 C -ATOM 1782 CD1 PHE B 95 20.636 6.242 22.304 1.00 15.39 C -ATOM 1783 CD2 PHE B 95 23.010 6.308 22.136 1.00 18.31 C -ATOM 1784 CE1 PHE B 95 20.523 6.779 21.046 1.00 18.85 C -ATOM 1785 CE2 PHE B 95 22.931 6.802 20.894 1.00 20.96 C -ATOM 1786 CZ PHE B 95 21.687 7.051 20.311 1.00 22.18 C -ATOM 1787 N LYS B 96 24.264 6.857 25.801 1.00 13.91 N -ATOM 1788 CA LYS B 96 25.544 7.519 25.803 1.00 16.51 C -ATOM 1789 C LYS B 96 26.583 6.423 25.552 1.00 16.81 C -ATOM 1790 O LYS B 96 26.752 5.516 26.339 1.00 30.51 O -ATOM 1791 CB LYS B 96 25.803 8.210 27.141 1.00 24.41 C -ATOM 1792 CG LYS B 96 27.150 8.940 27.177 1.00 37.98 C -ATOM 1793 CD LYS B 96 27.239 9.974 28.298 0.00 37.59 C -ATOM 1794 CE LYS B 96 28.677 10.355 28.650 0.00 37.52 C -ATOM 1795 NZ LYS B 96 28.774 11.648 29.341 0.00 37.60 N -ATOM 1796 N ILE B 97 27.210 6.484 24.367 1.00 13.87 N -ATOM 1797 CA ILE B 97 28.227 5.537 24.045 1.00 16.06 C -ATOM 1798 C ILE B 97 29.492 6.230 23.560 1.00 11.37 C -ATOM 1799 O ILE B 97 29.538 7.402 23.240 1.00 16.42 O -ATOM 1800 CB ILE B 97 27.754 4.466 23.095 1.00 19.72 C -ATOM 1801 CG1 ILE B 97 27.432 5.061 21.712 1.00 18.56 C -ATOM 1802 CG2 ILE B 97 26.421 3.807 23.578 1.00 30.84 C -ATOM 1803 CD1 ILE B 97 27.507 4.071 20.625 1.00 38.25 C -ATOM 1804 N THR B 98 30.585 5.436 23.537 1.00 12.22 N -ATOM 1805 CA THR B 98 31.806 5.885 22.953 1.00 11.07 C -ATOM 1806 C THR B 98 32.243 4.923 21.852 1.00 9.83 C -ATOM 1807 O THR B 98 31.943 3.728 21.932 1.00 13.07 O -ATOM 1808 CB THR B 98 32.967 6.007 23.983 1.00 13.12 C -ATOM 1809 OG1 THR B 98 33.109 4.747 24.604 1.00 17.35 O -ATOM 1810 CG2 THR B 98 32.586 7.001 25.051 1.00 20.07 C -ATOM 1811 N ASP B 99 32.949 5.430 20.874 1.00 8.81 N -ATOM 1812 CA ASP B 99 33.497 4.568 19.832 1.00 9.10 C -ATOM 1813 C ASP B 99 34.866 5.060 19.415 1.00 8.84 C -ATOM 1814 O ASP B 99 35.046 6.289 19.284 1.00 11.60 O -ATOM 1815 CB ASP B 99 32.579 4.527 18.600 1.00 9.73 C -ATOM 1816 CG ASP B 99 32.986 3.423 17.635 1.00 11.74 C -ATOM 1817 OD1 ASP B 99 32.685 2.252 17.964 1.00 14.10 O -ATOM 1818 OD2 ASP B 99 33.625 3.712 16.611 1.00 11.70 O -ATOM 1819 N SER B 100 35.770 4.114 19.172 1.00 11.02 N -ATOM 1820 CA SER B 100 37.134 4.425 18.835 1.00 9.98 C -ATOM 1821 C SER B 100 37.487 4.322 17.366 1.00 10.91 C -ATOM 1822 O SER B 100 38.623 4.647 17.005 1.00 15.75 O -ATOM 1823 CB ASER B 100 38.032 3.445 19.650 0.50 8.10 C -ATOM 1824 CB BSER B 100 38.434 3.950 19.539 0.50 14.68 C -ATOM 1825 OG ASER B 100 37.888 3.804 21.024 0.50 9.37 O -ATOM 1826 OG BSER B 100 38.128 2.707 20.152 0.50 33.45 O -ATOM 1827 N LEU B 101 36.587 3.922 16.503 1.00 10.04 N -ATOM 1828 CA LEU B 101 36.803 3.809 15.074 1.00 9.00 C -ATOM 1829 C LEU B 101 36.226 4.973 14.298 1.00 11.17 C -ATOM 1830 O LEU B 101 36.886 5.483 13.357 1.00 12.85 O -ATOM 1831 CB LEU B 101 36.375 2.495 14.469 1.00 12.88 C -ATOM 1832 CG LEU B 101 37.235 1.270 14.582 1.00 21.06 C -ATOM 1833 CD1 LEU B 101 36.612 0.177 13.649 1.00 24.46 C -ATOM 1834 CD2 LEU B 101 38.611 1.632 13.866 1.00 40.29 C -ATOM 1835 N ILE B 102 35.000 5.381 14.645 1.00 10.87 N -ATOM 1836 CA ILE B 102 34.484 6.579 13.938 1.00 8.99 C -ATOM 1837 C ILE B 102 35.346 7.772 14.375 1.00 9.98 C -ATOM 1838 O ILE B 102 35.944 7.775 15.423 1.00 10.88 O -ATOM 1839 CB ILE B 102 33.022 6.829 14.243 1.00 9.92 C -ATOM 1840 CG1 ILE B 102 32.746 7.009 15.741 1.00 11.18 C -ATOM 1841 CG2 ILE B 102 32.124 5.746 13.670 1.00 11.52 C -ATOM 1842 CD1 ILE B 102 31.335 7.493 16.044 1.00 13.06 C -ATOM 1843 N SER B 103 35.250 8.843 13.569 1.00 9.31 N -ATOM 1844 CA SER B 103 35.918 10.077 13.864 1.00 8.95 C -ATOM 1845 C SER B 103 35.103 11.257 13.329 1.00 9.85 C -ATOM 1846 O SER B 103 34.203 11.012 12.526 1.00 10.21 O -ATOM 1847 CB ASER B 103 37.335 10.093 13.270 0.50 9.04 C -ATOM 1848 CB BSER B 103 37.320 10.183 13.235 0.50 10.96 C -ATOM 1849 OG ASER B 103 38.052 11.231 13.720 0.75 10.51 O -ATOM 1850 OG BSER B 103 37.209 10.348 11.828 0.25 19.94 O -ATOM 1851 N LEU B 104 35.399 12.468 13.768 1.00 10.02 N -ATOM 1852 CA LEU B 104 34.793 13.657 13.242 1.00 8.84 C -ATOM 1853 C LEU B 104 35.730 14.437 12.323 1.00 9.81 C -ATOM 1854 O LEU B 104 35.410 15.564 11.938 1.00 12.90 O -ATOM 1855 CB LEU B 104 34.188 14.558 14.324 1.00 10.64 C -ATOM 1856 CG LEU B 104 33.152 13.894 15.230 1.00 11.08 C -ATOM 1857 CD1 LEU B 104 32.660 14.877 16.273 1.00 14.45 C -ATOM 1858 CD2 LEU B 104 32.012 13.254 14.459 1.00 14.35 C -ATOM 1859 N LYS B 105 36.874 13.897 11.992 1.00 11.37 N -ATOM 1860 CA LYS B 105 37.869 14.471 11.126 1.00 13.65 C -ATOM 1861 C LYS B 105 38.669 13.385 10.435 1.00 14.73 C -ATOM 1862 O LYS B 105 38.672 12.241 10.924 1.00 17.31 O -ATOM 1863 CB LYS B 105 38.814 15.392 11.903 1.00 19.68 C -ATOM 1864 CG LYS B 105 39.451 14.725 13.116 1.00 29.49 C -ATOM 1865 CD LYS B 105 39.714 15.705 14.257 0.00 27.86 C -ATOM 1866 CE LYS B 105 40.213 17.067 13.773 0.00 27.99 C -ATOM 1867 NZ LYS B 105 40.055 18.125 14.782 0.00 27.91 N -ATOM 1868 N GLY B 106 39.337 13.642 9.352 1.00 15.73 N -ATOM 1869 CA GLY B 106 40.222 12.664 8.714 1.00 17.11 C -ATOM 1870 C GLY B 106 39.445 11.604 7.918 1.00 14.48 C -ATOM 1871 O GLY B 106 38.249 11.740 7.658 1.00 16.99 O -ATOM 1872 N PRO B 107 40.182 10.550 7.491 1.00 16.34 N -ATOM 1873 CA PRO B 107 39.619 9.538 6.644 1.00 15.36 C -ATOM 1874 C PRO B 107 38.393 8.849 7.168 1.00 14.30 C -ATOM 1875 O PRO B 107 37.508 8.449 6.376 1.00 18.10 O -ATOM 1876 CB PRO B 107 40.734 8.539 6.417 1.00 22.93 C -ATOM 1877 CG PRO B 107 41.981 9.261 6.810 1.00 23.78 C -ATOM 1878 CD PRO B 107 41.616 10.327 7.765 1.00 17.93 C -ATOM 1879 N ASN B 108 38.311 8.581 8.458 1.00 13.65 N -ATOM 1880 CA ASN B 108 37.135 7.906 9.012 1.00 12.15 C -ATOM 1881 C ASN B 108 36.050 8.850 9.462 1.00 10.95 C -ATOM 1882 O ASN B 108 35.159 8.466 10.234 1.00 12.00 O -ATOM 1883 CB ASN B 108 37.576 6.968 10.148 1.00 12.71 C -ATOM 1884 CG ASN B 108 38.282 5.719 9.697 1.00 14.81 C -ATOM 1885 OD1 ASN B 108 38.377 5.446 8.503 1.00 20.80 O -ATOM 1886 ND2 ASN B 108 38.656 4.863 10.641 1.00 20.80 N -ATOM 1887 N SER B 109 36.081 10.138 9.027 1.00 10.26 N -ATOM 1888 CA SER B 109 35.078 11.086 9.403 1.00 8.78 C -ATOM 1889 C SER B 109 33.667 10.689 8.993 1.00 10.08 C -ATOM 1890 O SER B 109 33.447 10.240 7.863 1.00 11.09 O -ATOM 1891 CB SER B 109 35.360 12.464 8.750 1.00 11.53 C -ATOM 1892 OG SER B 109 34.340 13.326 9.239 1.00 12.14 O -ATOM 1893 N ILE B 110 32.681 10.817 9.885 1.00 7.41 N -ATOM 1894 CA ILE B 110 31.310 10.538 9.619 1.00 7.01 C -ATOM 1895 C ILE B 110 30.499 11.786 9.332 1.00 8.59 C -ATOM 1896 O ILE B 110 29.314 11.716 9.096 1.00 8.63 O -ATOM 1897 CB ILE B 110 30.642 9.748 10.733 1.00 8.90 C -ATOM 1898 CG1 ILE B 110 30.669 10.517 12.072 1.00 10.81 C -ATOM 1899 CG2 ILE B 110 31.362 8.394 10.890 1.00 12.17 C -ATOM 1900 CD1 ILE B 110 29.894 9.876 13.194 1.00 14.48 C -ATOM 1901 N ILE B 111 31.189 12.953 9.264 1.00 8.64 N -ATOM 1902 CA ILE B 111 30.448 14.161 8.847 1.00 7.46 C -ATOM 1903 C ILE B 111 30.022 13.990 7.389 1.00 6.73 C -ATOM 1904 O ILE B 111 30.782 13.503 6.565 1.00 10.45 O -ATOM 1905 CB ILE B 111 31.382 15.373 8.930 1.00 9.01 C -ATOM 1906 CG1 ILE B 111 31.913 15.632 10.343 1.00 15.74 C -ATOM 1907 CG2 ILE B 111 30.720 16.671 8.469 1.00 11.21 C -ATOM 1908 CD1 ILE B 111 30.842 16.130 11.311 1.00 27.54 C -ATOM 1909 N GLY B 112 28.752 14.335 7.108 1.00 7.15 N -ATOM 1910 CA GLY B 112 28.171 14.177 5.808 1.00 7.84 C -ATOM 1911 C GLY B 112 27.635 12.804 5.519 1.00 7.18 C -ATOM 1912 O GLY B 112 27.258 12.559 4.352 1.00 8.13 O -ATOM 1913 N ARG B 113 27.650 11.913 6.487 1.00 6.58 N -ATOM 1914 CA ARG B 113 27.130 10.572 6.339 1.00 6.99 C -ATOM 1915 C ARG B 113 25.834 10.448 7.094 1.00 6.67 C -ATOM 1916 O ARG B 113 25.373 11.461 7.629 1.00 10.44 O -ATOM 1917 CB ARG B 113 28.179 9.527 6.721 1.00 8.65 C -ATOM 1918 CG ARG B 113 29.497 9.818 5.986 1.00 8.54 C -ATOM 1919 CD ARG B 113 30.462 8.700 6.064 1.00 9.33 C -ATOM 1920 NE ARG B 113 31.733 9.039 5.460 1.00 9.93 N -ATOM 1921 CZ ARG B 113 32.027 8.955 4.153 1.00 10.87 C -ATOM 1922 NH1 ARG B 113 31.089 8.556 3.276 1.00 12.08 N -ATOM 1923 NH2 ARG B 113 33.257 9.263 3.743 1.00 13.85 N -ATOM 1924 N THR B 114 25.208 9.271 7.171 1.00 8.32 N -ATOM 1925 CA THR B 114 23.874 9.183 7.756 1.00 7.64 C -ATOM 1926 C THR B 114 23.819 8.270 8.964 1.00 6.99 C -ATOM 1927 O THR B 114 24.260 7.107 8.900 1.00 10.62 O -ATOM 1928 CB THR B 114 22.891 8.619 6.687 1.00 8.27 C -ATOM 1929 OG1 THR B 114 22.759 9.612 5.648 1.00 11.26 O -ATOM 1930 CG2 THR B 114 21.490 8.443 7.245 1.00 11.44 C -ATOM 1931 N ALA B 115 23.267 8.711 10.085 1.00 7.99 N -ATOM 1932 CA ALA B 115 23.003 7.808 11.204 1.00 7.60 C -ATOM 1933 C ALA B 115 21.592 7.213 11.012 1.00 6.97 C -ATOM 1934 O ALA B 115 20.651 7.953 10.662 1.00 9.29 O -ATOM 1935 CB ALA B 115 23.059 8.565 12.525 1.00 10.35 C -ATOM 1936 N VAL B 116 21.469 5.926 11.202 1.00 7.66 N -ATOM 1937 CA VAL B 116 20.246 5.169 11.005 1.00 7.25 C -ATOM 1938 C VAL B 116 19.907 4.373 12.284 1.00 6.96 C -ATOM 1939 O VAL B 116 20.773 3.661 12.820 1.00 8.73 O -ATOM 1940 CB VAL B 116 20.418 4.153 9.840 1.00 9.05 C -ATOM 1941 CG1 VAL B 116 19.175 3.304 9.651 1.00 13.37 C -ATOM 1942 CG2 VAL B 116 20.755 4.910 8.559 1.00 10.19 C -ATOM 1943 N VAL B 117 18.659 4.396 12.656 1.00 7.96 N -ATOM 1944 CA VAL B 117 18.101 3.559 13.716 1.00 7.99 C -ATOM 1945 C VAL B 117 17.196 2.498 13.013 1.00 9.25 C -ATOM 1946 O VAL B 117 16.360 2.885 12.174 1.00 9.82 O -ATOM 1947 CB VAL B 117 17.429 4.257 14.851 1.00 9.20 C -ATOM 1948 CG1 VAL B 117 16.221 5.061 14.446 1.00 13.24 C -ATOM 1949 CG2 VAL B 117 17.090 3.274 15.996 1.00 13.73 C -ATOM 1950 N HIS B 118 17.402 1.248 13.297 1.00 8.11 N -ATOM 1951 CA HIS B 118 16.786 0.116 12.661 1.00 7.68 C -ATOM 1952 C HIS B 118 15.593 -0.494 13.366 1.00 9.30 C -ATOM 1953 O HIS B 118 15.376 -0.352 14.572 1.00 11.32 O -ATOM 1954 CB HIS B 118 17.830 -0.945 12.325 1.00 8.55 C -ATOM 1955 CG HIS B 118 18.809 -0.633 11.226 1.00 7.33 C -ATOM 1956 ND1 HIS B 118 18.516 -0.835 9.924 1.00 9.41 N -ATOM 1957 CD2 HIS B 118 20.108 -0.221 11.239 1.00 9.37 C -ATOM 1958 CE1 HIS B 118 19.578 -0.529 9.174 1.00 9.34 C -ATOM 1959 NE2 HIS B 118 20.563 -0.155 9.974 1.00 8.65 N -ATOM 1960 N GLU B 119 14.769 -1.167 12.564 1.00 10.52 N -ATOM 1961 CA GLU B 119 13.565 -1.844 13.001 1.00 12.23 C -ATOM 1962 C GLU B 119 13.844 -2.916 14.057 1.00 10.45 C -ATOM 1963 O GLU B 119 13.063 -3.038 15.034 1.00 14.34 O -ATOM 1964 CB GLU B 119 12.951 -2.521 11.743 1.00 17.22 C -ATOM 1965 CG GLU B 119 11.760 -3.360 11.899 1.00 24.76 C -ATOM 1966 CD GLU B 119 11.401 -4.160 10.622 1.00 27.22 C -ATOM 1967 OE1 GLU B 119 12.186 -4.206 9.664 1.00 25.09 O -ATOM 1968 OE2 GLU B 119 10.372 -4.850 10.675 1.00 37.96 O -ATOM 1969 N LYS B 120 14.827 -3.738 13.830 1.00 12.17 N -ATOM 1970 CA LYS B 120 15.154 -4.878 14.606 1.00 14.34 C -ATOM 1971 C LYS B 120 16.483 -4.793 15.326 1.00 10.51 C -ATOM 1972 O LYS B 120 17.296 -3.908 15.031 1.00 11.26 O -ATOM 1973 CB LYS B 120 15.143 -6.208 13.736 1.00 18.00 C -ATOM 1974 CG LYS B 120 13.983 -6.414 12.854 1.00 29.04 C -ATOM 1975 CD LYS B 120 13.985 -7.720 12.114 1.00 34.60 C -ATOM 1976 CE LYS B 120 12.814 -7.795 11.111 1.00 43.53 C -ATOM 1977 NZ LYS B 120 12.104 -9.102 11.238 0.00 42.91 N -ATOM 1978 N ALA B 121 16.798 -5.750 16.173 1.00 11.59 N -ATOM 1979 CA ALA B 121 18.105 -5.883 16.781 1.00 12.27 C -ATOM 1980 C ALA B 121 19.169 -6.244 15.734 1.00 9.84 C -ATOM 1981 O ALA B 121 18.937 -6.975 14.786 1.00 13.67 O -ATOM 1982 CB ALA B 121 18.090 -6.990 17.834 1.00 14.62 C -ATOM 1983 N ASP B 122 20.355 -5.655 15.970 1.00 10.19 N -ATOM 1984 CA ASP B 122 21.547 -6.064 15.227 1.00 9.64 C -ATOM 1985 C ASP B 122 22.116 -7.336 15.913 1.00 10.23 C -ATOM 1986 O ASP B 122 22.331 -7.344 17.131 1.00 11.86 O -ATOM 1987 CB ASP B 122 22.559 -4.944 15.293 1.00 11.44 C -ATOM 1988 CG ASP B 122 23.858 -5.095 14.597 1.00 11.39 C -ATOM 1989 OD1 ASP B 122 24.254 -6.221 14.245 1.00 11.08 O -ATOM 1990 OD2 ASP B 122 24.545 -4.037 14.383 1.00 11.19 O -ATOM 1991 N ASP B 123 22.256 -8.409 15.098 1.00 10.89 N -ATOM 1992 CA ASP B 123 22.749 -9.675 15.576 1.00 12.25 C -ATOM 1993 C ASP B 123 24.254 -9.761 15.727 1.00 12.41 C -ATOM 1994 O ASP B 123 24.804 -10.810 16.076 1.00 14.56 O -ATOM 1995 CB ASP B 123 22.186 -10.871 14.843 1.00 13.66 C -ATOM 1996 CG ASP B 123 22.722 -11.006 13.431 1.00 12.46 C -ATOM 1997 OD1 ASP B 123 23.774 -10.451 13.101 1.00 12.43 O -ATOM 1998 OD2 ASP B 123 22.063 -11.751 12.654 1.00 15.23 O -ATOM 1999 N LEU B 124 24.925 -8.645 15.448 1.00 11.59 N -ATOM 2000 CA LEU B 124 26.346 -8.463 15.679 1.00 11.36 C -ATOM 2001 C LEU B 124 27.225 -9.380 14.877 1.00 11.01 C -ATOM 2002 O LEU B 124 28.381 -9.645 15.209 1.00 13.55 O -ATOM 2003 CB LEU B 124 26.646 -8.519 17.162 1.00 13.86 C -ATOM 2004 CG LEU B 124 25.794 -7.671 18.111 1.00 14.31 C -ATOM 2005 CD1 LEU B 124 26.202 -7.954 19.552 1.00 20.18 C -ATOM 2006 CD2 LEU B 124 25.867 -6.173 17.813 1.00 16.26 C -ATOM 2007 N GLY B 125 26.685 -9.828 13.723 1.00 11.58 N -ATOM 2008 CA GLY B 125 27.446 -10.711 12.891 1.00 10.45 C -ATOM 2009 C GLY B 125 27.387 -12.174 13.284 1.00 13.43 C -ATOM 2010 O GLY B 125 28.133 -12.990 12.691 1.00 18.60 O -ATOM 2011 N LYS B 126 26.603 -12.544 14.262 1.00 13.32 N -ATOM 2012 CA LYS B 126 26.540 -13.873 14.836 1.00 14.62 C -ATOM 2013 C LYS B 126 25.293 -14.672 14.433 1.00 14.19 C -ATOM 2014 O LYS B 126 24.975 -15.671 15.056 1.00 19.91 O -ATOM 2015 CB LYS B 126 26.606 -13.830 16.351 1.00 19.32 C -ATOM 2016 CG LYS B 126 27.793 -13.141 16.988 1.00 26.17 C -ATOM 2017 CD LYS B 126 29.002 -13.202 16.072 1.00 38.65 C -ATOM 2018 CE LYS B 126 30.209 -13.790 16.790 0.00 37.68 C -ATOM 2019 NZ LYS B 126 31.252 -12.761 17.048 0.00 37.77 N -ATOM 2020 N GLY B 127 24.591 -14.215 13.390 1.00 14.60 N -ATOM 2021 CA GLY B 127 23.387 -14.809 12.931 1.00 15.74 C -ATOM 2022 C GLY B 127 23.466 -16.054 12.123 1.00 16.56 C -ATOM 2023 O GLY B 127 22.436 -16.759 11.979 1.00 22.53 O -ATOM 2024 N GLY B 128 24.626 -16.422 11.605 1.00 15.53 N -ATOM 2025 CA GLY B 128 24.733 -17.694 10.886 1.00 17.09 C -ATOM 2026 C GLY B 128 24.364 -17.583 9.414 1.00 15.44 C -ATOM 2027 O GLY B 128 24.111 -18.614 8.784 1.00 16.65 O -ATOM 2028 N ASN B 129 24.390 -16.394 8.822 1.00 15.83 N -ATOM 2029 CA ASN B 129 24.124 -16.283 7.372 1.00 16.02 C -ATOM 2030 C ASN B 129 24.818 -15.059 6.791 1.00 15.56 C -ATOM 2031 O ASN B 129 25.327 -14.199 7.537 1.00 18.21 O -ATOM 2032 CB ASN B 129 22.641 -16.254 7.112 1.00 17.22 C -ATOM 2033 CG ASN B 129 21.894 -15.205 7.913 1.00 20.71 C -ATOM 2034 OD1 ASN B 129 22.340 -14.061 8.040 1.00 18.04 O -ATOM 2035 ND2 ASN B 129 20.756 -15.554 8.487 1.00 35.41 N -ATOM 2036 N ASP B 130 24.845 -14.954 5.483 1.00 16.29 N -ATOM 2037 CA ASP B 130 25.551 -13.862 4.804 1.00 19.06 C -ATOM 2038 C ASP B 130 24.991 -12.499 5.166 1.00 17.75 C -ATOM 2039 O ASP B 130 25.735 -11.521 5.297 1.00 19.01 O -ATOM 2040 CB ASP B 130 25.465 -14.084 3.296 1.00 26.87 C -ATOM 2041 CG ASP B 130 26.374 -15.122 2.735 1.00 37.92 C -ATOM 2042 OD1 ASP B 130 27.113 -15.779 3.516 1.00 43.23 O -ATOM 2043 OD2 ASP B 130 26.401 -15.318 1.489 1.00 44.58 O -ATOM 2044 N GLU B 131 23.654 -12.417 5.342 1.00 15.99 N -ATOM 2045 CA GLU B 131 23.085 -11.102 5.686 1.00 16.96 C -ATOM 2046 C GLU B 131 23.578 -10.623 7.036 1.00 15.15 C -ATOM 2047 O GLU B 131 23.730 -9.431 7.246 1.00 15.13 O -ATOM 2048 CB GLU B 131 21.549 -11.187 5.734 1.00 20.24 C -ATOM 2049 CG GLU B 131 20.897 -9.830 5.891 1.00 22.36 C -ATOM 2050 CD GLU B 131 21.152 -8.914 4.678 1.00 22.88 C -ATOM 2051 OE1 GLU B 131 21.003 -9.372 3.535 1.00 30.25 O -ATOM 2052 OE2 GLU B 131 21.338 -7.736 4.896 1.00 35.42 O -ATOM 2053 N SER B 132 23.868 -11.534 7.939 1.00 13.69 N -ATOM 2054 CA SER B 132 24.361 -11.167 9.267 1.00 13.13 C -ATOM 2055 C SER B 132 25.700 -10.431 9.103 1.00 13.68 C -ATOM 2056 O SER B 132 25.964 -9.436 9.831 1.00 12.89 O -ATOM 2057 CB SER B 132 24.571 -12.413 10.129 1.00 13.12 C -ATOM 2058 OG SER B 132 25.060 -12.055 11.427 1.00 13.13 O -ATOM 2059 N LEU B 133 26.492 -10.937 8.165 1.00 14.18 N -ATOM 2060 CA LEU B 133 27.790 -10.360 7.869 1.00 13.59 C -ATOM 2061 C LEU B 133 27.783 -9.081 7.097 1.00 11.58 C -ATOM 2062 O LEU B 133 28.874 -8.507 6.883 1.00 12.24 O -ATOM 2063 CB LEU B 133 28.739 -11.377 7.304 1.00 17.23 C -ATOM 2064 CG LEU B 133 29.022 -12.613 8.147 1.00 24.64 C -ATOM 2065 CD1 LEU B 133 29.894 -13.562 7.317 1.00 32.28 C -ATOM 2066 CD2 LEU B 133 29.717 -12.264 9.434 1.00 27.85 C -ATOM 2067 N LYS B 134 26.641 -8.604 6.664 1.00 14.75 N -ATOM 2068 CA LYS B 134 26.477 -7.363 5.957 1.00 15.51 C -ATOM 2069 C LYS B 134 25.770 -6.292 6.807 1.00 13.65 C -ATOM 2070 O LYS B 134 26.266 -5.148 6.878 1.00 13.25 O -ATOM 2071 CB LYS B 134 25.696 -7.539 4.670 1.00 17.40 C -ATOM 2072 CG LYS B 134 26.361 -8.350 3.576 1.00 23.88 C -ATOM 2073 CD LYS B 134 25.393 -8.384 2.359 1.00 41.07 C -ATOM 2074 CE LYS B 134 25.772 -9.458 1.363 1.00 51.68 C -ATOM 2075 NZ LYS B 134 25.399 -9.097 -0.052 1.00 73.24 N -ATOM 2076 N THR B 135 24.618 -6.641 7.365 1.00 13.57 N -ATOM 2077 CA THR B 135 23.775 -5.683 8.086 1.00 13.53 C -ATOM 2078 C THR B 135 23.416 -6.108 9.504 1.00 12.18 C -ATOM 2079 O THR B 135 22.712 -5.383 10.201 1.00 14.70 O -ATOM 2080 CB THR B 135 22.425 -5.555 7.310 1.00 14.86 C -ATOM 2081 OG1 THR B 135 21.750 -6.823 7.355 1.00 15.85 O -ATOM 2082 CG2 THR B 135 22.650 -5.129 5.879 1.00 20.71 C -ATOM 2083 N GLY B 136 23.800 -7.292 9.944 1.00 11.39 N -ATOM 2084 CA GLY B 136 23.377 -7.761 11.262 1.00 10.99 C -ATOM 2085 C GLY B 136 21.937 -8.155 11.313 1.00 9.97 C -ATOM 2086 O GLY B 136 21.336 -8.297 12.405 1.00 12.56 O -ATOM 2087 N ASN B 137 21.280 -8.283 10.176 1.00 11.62 N -ATOM 2088 CA ASN B 137 19.856 -8.642 10.147 1.00 9.77 C -ATOM 2089 C ASN B 137 18.970 -7.644 10.872 1.00 9.86 C -ATOM 2090 O ASN B 137 17.905 -7.944 11.422 1.00 13.38 O -ATOM 2091 CB ASN B 137 19.621 -10.046 10.565 1.00 12.77 C -ATOM 2092 CG ASN B 137 20.076 -11.098 9.607 1.00 13.54 C -ATOM 2093 OD1 ASN B 137 21.008 -11.889 9.883 1.00 17.31 O -ATOM 2094 ND2 ASN B 137 19.449 -11.148 8.446 1.00 17.83 N -ATOM 2095 N ALA B 138 19.393 -6.388 10.838 1.00 10.43 N -ATOM 2096 CA ALA B 138 18.688 -5.347 11.556 1.00 10.58 C -ATOM 2097 C ALA B 138 17.446 -4.822 10.928 1.00 11.98 C -ATOM 2098 O ALA B 138 16.701 -4.018 11.491 1.00 13.18 O -ATOM 2099 CB ALA B 138 19.671 -4.179 11.874 1.00 13.66 C -ATOM 2100 N GLY B 139 17.116 -5.223 9.714 1.00 13.42 N -ATOM 2101 CA GLY B 139 15.890 -4.841 9.098 1.00 14.87 C -ATOM 2102 C GLY B 139 15.777 -3.469 8.575 1.00 12.76 C -ATOM 2103 O GLY B 139 16.789 -2.785 8.263 1.00 13.58 O -ATOM 2104 N GLY B 140 14.554 -2.965 8.498 1.00 12.30 N -ATOM 2105 CA GLY B 140 14.276 -1.670 7.964 1.00 12.65 C -ATOM 2106 C GLY B 140 14.954 -0.526 8.720 1.00 9.86 C -ATOM 2107 O GLY B 140 15.415 -0.601 9.824 1.00 12.93 O -ATOM 2108 N ARG B 141 14.828 0.638 8.011 1.00 10.15 N -ATOM 2109 CA ARG B 141 15.418 1.874 8.521 1.00 8.83 C -ATOM 2110 C ARG B 141 14.251 2.764 8.966 1.00 10.49 C -ATOM 2111 O ARG B 141 13.523 3.340 8.159 1.00 17.14 O -ATOM 2112 CB ARG B 141 16.203 2.515 7.361 1.00 10.77 C -ATOM 2113 CG ARG B 141 17.224 1.605 6.779 1.00 11.94 C -ATOM 2114 CD ARG B 141 17.959 2.101 5.596 1.00 11.13 C -ATOM 2115 NE ARG B 141 18.851 1.092 5.023 1.00 12.12 N -ATOM 2116 CZ ARG B 141 19.678 1.240 4.013 1.00 9.26 C -ATOM 2117 NH1 ARG B 141 19.927 2.401 3.447 1.00 14.97 N -ATOM 2118 NH2 ARG B 141 20.447 0.204 3.620 1.00 14.20 N -ATOM 2119 N LEU B 142 14.059 2.870 10.264 1.00 10.74 N -ATOM 2120 CA LEU B 142 12.937 3.589 10.831 1.00 9.72 C -ATOM 2121 C LEU B 142 13.094 5.110 10.808 1.00 8.93 C -ATOM 2122 O LEU B 142 12.088 5.805 10.569 1.00 13.02 O -ATOM 2123 CB LEU B 142 12.728 3.179 12.304 1.00 11.46 C -ATOM 2124 CG LEU B 142 12.428 1.721 12.551 1.00 15.06 C -ATOM 2125 CD1 LEU B 142 12.277 1.495 14.041 1.00 21.34 C -ATOM 2126 CD2 LEU B 142 11.180 1.303 11.766 1.00 23.00 C -ATOM 2127 N ALA B 143 14.309 5.581 10.998 1.00 8.76 N -ATOM 2128 CA ALA B 143 14.619 6.979 11.005 1.00 9.23 C -ATOM 2129 C ALA B 143 16.095 7.167 10.706 1.00 9.30 C -ATOM 2130 O ALA B 143 16.911 6.326 11.023 1.00 10.45 O -ATOM 2131 CB ALA B 143 14.209 7.685 12.306 1.00 11.91 C -ATOM 2132 N CYS B 144 16.417 8.328 10.141 1.00 9.18 N -ATOM 2133 CA CYS B 144 17.811 8.590 9.759 1.00 9.57 C -ATOM 2134 C CYS B 144 17.993 10.118 9.656 1.00 8.03 C -ATOM 2135 O CYS B 144 17.030 10.867 9.521 1.00 10.85 O -ATOM 2136 CB CYS B 144 18.107 7.905 8.470 1.00 11.22 C -ATOM 2137 SG CYS B 144 17.047 8.434 7.073 1.00 13.34 S -ATOM 2138 N GLY B 145 19.267 10.543 9.621 1.00 8.84 N -ATOM 2139 CA GLY B 145 19.579 11.944 9.423 1.00 11.56 C -ATOM 2140 C GLY B 145 21.012 12.139 9.037 1.00 7.93 C -ATOM 2141 O GLY B 145 21.840 11.301 9.374 1.00 9.52 O -ATOM 2142 N VAL B 146 21.277 13.227 8.320 1.00 8.46 N -ATOM 2143 CA VAL B 146 22.602 13.572 7.875 1.00 7.42 C -ATOM 2144 C VAL B 146 23.365 14.262 8.997 1.00 7.61 C -ATOM 2145 O VAL B 146 22.833 15.152 9.661 1.00 11.09 O -ATOM 2146 CB VAL B 146 22.591 14.404 6.591 1.00 9.11 C -ATOM 2147 CG1 VAL B 146 23.983 14.690 6.104 1.00 12.75 C -ATOM 2148 CG2 VAL B 146 21.734 13.797 5.513 1.00 12.37 C -ATOM 2149 N ILE B 147 24.615 13.852 9.220 1.00 7.43 N -ATOM 2150 CA ILE B 147 25.444 14.358 10.286 1.00 7.01 C -ATOM 2151 C ILE B 147 26.173 15.645 9.879 1.00 7.47 C -ATOM 2152 O ILE B 147 26.900 15.671 8.856 1.00 9.98 O -ATOM 2153 CB ILE B 147 26.443 13.289 10.767 1.00 8.25 C -ATOM 2154 CG1 ILE B 147 25.685 12.010 11.217 1.00 8.37 C -ATOM 2155 CG2 ILE B 147 27.333 13.821 11.897 1.00 11.65 C -ATOM 2156 CD1 ILE B 147 26.609 10.824 11.316 1.00 11.47 C -ATOM 2157 N GLY B 148 25.981 16.712 10.614 1.00 7.80 N -ATOM 2158 CA GLY B 148 26.642 17.983 10.325 1.00 7.47 C -ATOM 2159 C GLY B 148 27.308 18.618 11.520 1.00 8.48 C -ATOM 2160 O GLY B 148 27.121 18.225 12.687 1.00 10.29 O -ATOM 2161 N TYR B 149 28.132 19.635 11.208 1.00 8.37 N -ATOM 2162 CA TYR B 149 28.841 20.352 12.244 1.00 8.36 C -ATOM 2163 C TYR B 149 27.870 21.076 13.167 1.00 9.36 C -ATOM 2164 O TYR B 149 26.874 21.665 12.741 1.00 10.67 O -ATOM 2165 CB TYR B 149 29.821 21.392 11.668 1.00 10.54 C -ATOM 2166 CG TYR B 149 30.990 20.781 10.921 1.00 10.24 C -ATOM 2167 CD1 TYR B 149 32.040 20.138 11.572 1.00 14.06 C -ATOM 2168 CD2 TYR B 149 31.044 20.802 9.513 1.00 10.85 C -ATOM 2169 CE1 TYR B 149 33.092 19.567 10.881 1.00 15.67 C -ATOM 2170 CE2 TYR B 149 32.107 20.248 8.831 1.00 13.83 C -ATOM 2171 CZ TYR B 149 33.114 19.607 9.509 1.00 15.51 C -ATOM 2172 OH TYR B 149 34.137 19.063 8.788 1.00 19.98 O -ATOM 2173 N SER B 150 28.254 21.134 14.480 1.00 10.04 N -ATOM 2174 CA SER B 150 27.420 21.901 15.383 1.00 10.82 C -ATOM 2175 C SER B 150 28.309 22.780 16.258 1.00 14.53 C -ATOM 2176 O SER B 150 29.494 22.444 16.400 1.00 16.45 O -ATOM 2177 CB ASER B 150 26.536 20.998 16.218 0.50 12.42 C -ATOM 2178 CB BSER B 150 27.136 20.790 16.375 0.50 11.12 C -ATOM 2179 OG ASER B 150 27.354 20.130 16.992 0.50 16.40 O -ATOM 2180 OG BSER B 150 26.253 21.297 17.383 0.50 19.82 O -ATOM 2181 N PRO B 151 27.773 23.884 16.773 1.00 15.00 N -ATOM 2182 CA PRO B 151 28.556 24.770 17.644 1.00 21.26 C -ATOM 2183 C PRO B 151 28.878 24.015 18.938 1.00 28.74 C -ATOM 2184 O PRO B 151 28.183 23.004 19.281 1.00 34.70 O -ATOM 2185 CB PRO B 151 27.643 25.952 17.835 1.00 24.26 C -ATOM 2186 CG PRO B 151 26.255 25.472 17.474 1.00 26.88 C -ATOM 2187 CD PRO B 151 26.410 24.331 16.518 1.00 18.92 C -ATOM 2188 OXT PRO B 151 29.927 24.311 19.607 1.00 47.16 O -TER 2189 PRO B 151 -HETATM 2190 CU CU A 1 22.291 33.388 3.996 1.00 13.22 CU -HETATM 2191 ZN ZN A 152 27.539 36.010 2.881 1.00 9.34 ZN -HETATM 2192 CU CU B 152 22.547 -0.328 9.409 1.00 12.12 CU -HETATM 2193 ZN ZN B 153 27.886 -3.058 9.581 1.00 8.92 ZN -HETATM 2194 O HOH A 153 20.020 16.842 3.158 1.00 10.99 O -HETATM 2195 O HOH A 154 35.169 33.232 3.279 1.00 11.35 O -HETATM 2196 O HOH A 155 21.453 18.623 12.015 1.00 13.87 O -HETATM 2197 O HOH A 156 25.785 36.236 -2.605 1.00 14.02 O -HETATM 2198 O HOH A 157 35.968 33.996 0.810 1.00 16.26 O -HETATM 2199 O HOH A 158 26.463 35.933 7.549 1.00 16.32 O -HETATM 2200 O HOH A 159 32.640 30.452 8.877 1.00 17.25 O -HETATM 2201 O HOH A 160 23.680 34.882 7.984 1.00 19.24 O -HETATM 2202 O HOH A 161 35.255 22.878 5.771 1.00 20.55 O -HETATM 2203 O HOH A 162 27.244 31.430 13.306 1.00 21.93 O -HETATM 2204 O HOH A 163 8.817 32.469 -1.204 1.00 22.55 O -HETATM 2205 O HOH A 164 19.543 36.648 6.233 1.00 22.63 O -HETATM 2206 O HOH A 165 9.155 22.516 3.685 1.00 22.66 O -HETATM 2207 O HOH A 166 39.128 23.539 0.194 1.00 23.11 O -HETATM 2208 O HOH A 167 21.870 35.095 5.421 1.00 24.06 O -HETATM 2209 O HOH A 168 28.614 43.053 -5.112 1.00 25.42 O -HETATM 2210 O HOH A 169 32.023 35.896 9.547 1.00 26.18 O -HETATM 2211 O HOH A 170 30.997 39.159 7.189 1.00 26.26 O -HETATM 2212 O HOH A 171 19.004 17.991 6.249 1.00 26.62 O -HETATM 2213 O HOH A 172 22.650 47.664 9.177 1.00 26.84 O -HETATM 2214 O HOH A 173 2.672 35.705 -11.133 1.00 27.47 O -HETATM 2215 O HOH A 174 41.575 34.045 6.941 1.00 27.71 O -HETATM 2216 O HOH A 175 31.636 42.707 -0.373 1.00 27.94 O -HETATM 2217 O HOH A 176 16.407 18.559 5.045 1.00 28.02 O -HETATM 2218 O HOH A 177 33.405 19.140 5.844 1.00 28.10 O -HETATM 2219 O HOH A 178 28.968 44.612 8.625 1.00 28.36 O -HETATM 2220 O HOH A 179 26.855 48.192 1.067 1.00 28.57 O -HETATM 2221 O HOH A 180 29.790 31.199 -8.756 1.00 28.69 O -HETATM 2222 O HOH A 181 22.490 44.788 -5.394 0.50 28.83 O -HETATM 2223 O HOH A 182 25.997 18.974 -9.876 1.00 29.07 O -HETATM 2224 O HOH A 183 30.972 41.884 7.275 1.00 30.12 O -HETATM 2225 O HOH A 184 36.558 24.503 -5.810 1.00 30.60 O -HETATM 2226 O HOH A 185 4.528 26.642 -12.350 1.00 30.70 O -HETATM 2227 O HOH A 186 21.356 38.667 -8.725 1.00 31.09 O -HETATM 2228 O HOH A 187 35.366 15.207 1.243 1.00 31.09 O -HETATM 2229 O HOH A 188 12.958 39.917 -6.907 1.00 31.21 O -HETATM 2230 O HOH A 189 28.606 37.998 -9.291 1.00 31.68 O -HETATM 2231 O HOH A 190 34.903 17.292 3.506 1.00 32.07 O -HETATM 2232 O HOH A 191 9.369 35.057 -0.223 1.00 32.66 O -HETATM 2233 O HOH A 192 19.910 42.000 -5.743 1.00 33.19 O -HETATM 2234 O HOH A 193 19.155 46.088 0.451 1.00 33.95 O -HETATM 2235 O HOH A 194 38.403 34.593 -0.535 1.00 33.96 O -HETATM 2236 O HOH A 195 23.198 21.280 18.684 1.00 34.50 O -HETATM 2237 O HOH A 196 22.753 33.475 12.297 1.00 34.50 O -HETATM 2238 O HOH A 197 38.422 26.458 -2.993 1.00 34.53 O -HETATM 2239 O HOH A 198 35.716 33.552 9.818 1.00 34.55 O -HETATM 2240 O HOH A 199 33.114 44.874 0.894 1.00 34.57 O -HETATM 2241 O HOH A 200 35.462 19.928 -11.072 1.00 34.62 O -HETATM 2242 O HOH A 201 13.949 32.601 9.230 1.00 34.72 O -HETATM 2243 O HOH A 202 9.521 37.169 -4.211 1.00 34.72 O -HETATM 2244 O HOH A 203 13.531 40.871 -2.549 1.00 34.97 O -HETATM 2245 O HOH A 204 29.947 34.225 9.135 1.00 35.24 O -HETATM 2246 O HOH A 205 10.280 35.705 -12.060 1.00 35.46 O -HETATM 2247 O HOH A 206 33.807 31.106 -8.455 1.00 35.49 O -HETATM 2248 O HOH A 207 41.694 31.053 6.113 1.00 35.75 O -HETATM 2249 O HOH A 208 16.902 42.314 0.108 1.00 35.78 O -HETATM 2250 O HOH A 209 23.904 32.516 -8.342 1.00 35.79 O -HETATM 2251 O HOH A 210 11.746 27.492 7.688 1.00 35.85 O -HETATM 2252 O HOH A 211 27.611 29.974 -12.572 1.00 36.04 O -HETATM 2253 O HOH A 212 18.963 39.748 6.409 1.00 36.23 O -HETATM 2254 O HOH A 213 17.787 30.605 -10.939 1.00 36.30 O -HETATM 2255 O HOH A 214 27.716 49.195 3.390 1.00 36.32 O -HETATM 2256 O HOH A 215 19.242 34.207 -10.585 1.00 36.33 O -HETATM 2257 O HOH A 216 37.189 41.887 3.127 1.00 36.50 O -HETATM 2258 O HOH A 217 32.812 24.605 11.566 1.00 36.61 O -HETATM 2259 O HOH A 218 24.783 14.662 -6.581 1.00 37.07 O -HETATM 2260 O HOH A 219 18.530 17.375 8.952 1.00 37.10 O -HETATM 2261 O HOH A 220 32.124 42.713 -2.798 1.00 37.20 O -HETATM 2262 O HOH A 221 17.316 42.885 6.259 1.00 37.38 O -HETATM 2263 O HOH A 222 25.672 48.188 12.743 1.00 37.84 O -HETATM 2264 O HOH A 223 34.314 46.754 5.157 1.00 37.95 O -HETATM 2265 O HOH A 224 13.081 26.094 9.866 1.00 38.00 O -HETATM 2266 O HOH A 225 22.786 35.941 10.329 1.00 38.07 O -HETATM 2267 O HOH A 226 9.100 26.618 3.939 1.00 38.08 O -HETATM 2268 O HOH A 227 12.014 18.399 1.284 1.00 39.02 O -HETATM 2269 O HOH A 228 7.212 31.149 0.313 1.00 39.19 O -HETATM 2270 O HOH A 229 41.710 35.410 3.871 1.00 39.46 O -HETATM 2271 O HOH A 230 39.669 22.064 -2.634 1.00 39.53 O -HETATM 2272 O HOH A 231 40.201 28.400 3.388 1.00 39.92 O -HETATM 2273 O HOH A 232 20.980 29.013 -13.787 1.00 39.94 O -HETATM 2274 O HOH A 233 37.876 25.342 7.459 1.00 40.21 O -HETATM 2275 O HOH A 234 23.870 27.551 15.841 1.00 40.79 O -HETATM 2276 O HOH A 235 30.097 46.082 -0.853 1.00 41.80 O -HETATM 2277 O HOH A 236 18.119 34.760 8.642 1.00 41.99 O -HETATM 2278 O HOH A 237 12.202 19.993 -6.175 1.00 42.25 O -HETATM 2279 O HOH A 238 27.187 32.444 -10.126 1.00 42.61 O -HETATM 2280 O HOH A 239 22.658 24.343 18.103 1.00 42.76 O -HETATM 2281 O HOH A 240 5.146 28.034 2.403 1.00 42.81 O -HETATM 2282 O HOH A 241 30.675 10.869 -3.941 1.00 43.11 O -HETATM 2283 O HOH A 242 34.748 42.809 -4.090 1.00 43.18 O -HETATM 2284 O HOH A 243 12.345 38.261 -4.287 1.00 43.30 O -HETATM 2285 O HOH A 244 23.323 35.849 -8.482 1.00 43.39 O -HETATM 2286 O HOH A 245 16.349 27.627 20.878 1.00 43.48 O -HETATM 2287 O HOH A 246 25.826 29.546 15.672 1.00 43.58 O -HETATM 2288 O HOH A 247 19.414 28.539 17.074 1.00 43.76 O -HETATM 2289 O HOH A 248 37.451 19.516 5.365 1.00 44.14 O -HETATM 2290 O HOH A 249 13.938 28.833 -12.670 1.00 44.23 O -HETATM 2291 O HOH A 250 30.381 40.295 -9.348 1.00 45.88 O -HETATM 2292 O HOH A 251 18.564 46.257 6.823 1.00 45.98 O -HETATM 2293 O HOH A 252 21.130 32.030 13.440 1.00 47.04 O -HETATM 2294 O HOH A 253 44.034 24.155 9.768 1.00 47.20 O -HETATM 2295 O HOH A 254 37.724 23.588 -12.703 1.00 47.48 O -HETATM 2296 O HOH A 255 27.672 49.840 6.061 1.00 47.70 O -HETATM 2297 O HOH A 256 12.246 17.796 -1.348 1.00 47.71 O -HETATM 2298 O HOH A 257 7.751 34.429 2.430 1.00 48.00 O -HETATM 2299 O HOH A 258 17.739 18.719 -8.249 1.00 48.03 O -HETATM 2300 O HOH A 259 15.688 21.167 7.287 1.00 48.15 O -HETATM 2301 O HOH A 260 38.301 35.550 -3.110 1.00 48.16 O -HETATM 2302 O HOH A 261 20.012 51.089 4.244 1.00 48.56 O -HETATM 2303 O HOH A 262 27.472 37.346 9.823 1.00 48.87 O -HETATM 2304 O HOH A 263 21.148 35.124 7.381 1.00 49.20 O -HETATM 2305 O HOH A 264 30.298 31.029 13.319 1.00 49.91 O -HETATM 2306 O HOH A 265 25.803 15.817 -9.316 1.00 49.93 O -HETATM 2307 O HOH A 266 35.847 41.738 -7.601 1.00 50.47 O -HETATM 2308 O HOH A 267 12.609 16.083 3.419 1.00 50.71 O -HETATM 2309 O HOH A 268 20.706 21.023 20.287 1.00 51.37 O -HETATM 2310 O HOH A 269 11.984 34.575 -14.884 1.00 51.54 O -HETATM 2311 O HOH A 270 23.433 47.169 12.027 1.00 51.61 O -HETATM 2312 O HOH A 271 34.602 33.512 -8.740 1.00 52.46 O -HETATM 2313 O HOH A 272 15.375 42.259 4.422 1.00 52.53 O -HETATM 2314 O HOH A 273 20.577 37.022 -10.402 1.00 52.69 O -HETATM 2315 O HOH A 274 23.664 39.006 10.758 1.00 53.06 O -HETATM 2316 O HOH A 275 4.762 38.500 -13.728 1.00 53.21 O -HETATM 2317 O HOH A 276 24.954 44.486 -8.362 0.50 53.33 O -HETATM 2318 O HOH A 277 32.494 12.652 -9.021 1.00 53.36 O -HETATM 2319 O HOH A 278 19.175 23.946 19.117 1.00 53.44 O -HETATM 2320 O HOH A 279 25.608 37.683 -9.034 1.00 53.75 O -HETATM 2321 O HOH A 280 22.741 12.904 -9.141 1.00 53.82 O -HETATM 2322 O HOH A 281 38.032 13.748 0.217 1.00 54.41 O -HETATM 2323 O HOH A 282 42.046 34.419 0.748 1.00 54.65 O -HETATM 2324 O HOH A 283 23.595 43.949 11.285 1.00 54.66 O -HETATM 2325 O HOH A 284 20.096 13.344 -10.168 1.00 54.96 O -HETATM 2326 O HOH A 285 17.587 43.828 -3.227 1.00 55.44 O -HETATM 2327 O HOH A 286 -0.406 28.401 -2.246 1.00 55.93 O -HETATM 2328 O HOH A 287 21.366 23.074 21.412 1.00 56.28 O -HETATM 2329 O HOH A 288 13.446 27.899 13.605 1.00 56.33 O -HETATM 2330 O HOH A 289 10.831 17.514 -3.627 1.00 56.38 O -HETATM 2331 O HOH A 290 15.955 19.156 18.873 1.00 56.50 O -HETATM 2332 O HOH A 291 13.864 29.171 10.042 1.00 56.53 O -HETATM 2333 O HOH A 292 28.426 51.337 12.565 1.00 56.73 O -HETATM 2334 O HOH A 293 4.968 37.499 -9.863 1.00 56.92 O -HETATM 2335 O HOH A 294 7.956 29.377 4.264 1.00 56.94 O -HETATM 2336 O HOH A 295 32.981 36.878 11.677 1.00 57.62 O -HETATM 2337 O HOH A 296 22.080 31.662 -10.411 1.00 57.74 O -HETATM 2338 O HOH A 297 35.235 35.276 -6.444 1.00 58.47 O -HETATM 2339 O HOH A 298 14.614 22.673 8.903 1.00 58.75 O -HETATM 2340 O HOH A 299 27.392 42.732 -8.162 1.00 59.69 O -HETATM 2341 O HOH A 300 18.536 26.391 19.488 1.00 59.83 O -HETATM 2342 O HOH A 301 18.509 19.458 20.469 1.00 59.98 O -HETATM 2343 O HOH A 302 26.677 44.497 12.129 1.00 60.48 O -HETATM 2344 O HOH A 303 18.457 22.740 -12.590 1.00 60.49 O -HETATM 2345 O HOH A 304 15.084 13.434 -5.681 0.50 60.55 O -HETATM 2346 O HOH A 305 31.501 31.822 10.912 1.00 60.75 O -HETATM 2347 O HOH A 306 39.947 24.390 -3.695 1.00 60.77 O -HETATM 2348 O HOH A 307 19.245 12.389 -6.039 1.00 61.13 O -HETATM 2349 O HOH A 308 14.617 19.751 11.805 1.00 61.47 O -HETATM 2350 O HOH A 309 11.040 32.429 7.098 1.00 61.47 O -HETATM 2351 O HOH A 310 30.871 38.537 10.030 1.00 61.47 O -HETATM 2352 O HOH A 311 9.038 19.276 3.360 1.00 61.63 O -HETATM 2353 O HOH A 312 14.192 20.035 14.272 1.00 61.66 O -HETATM 2354 O HOH A 313 19.088 48.760 0.840 1.00 63.25 O -HETATM 2355 O HOH A 314 45.197 23.152 2.809 1.00 63.42 O -HETATM 2356 O HOH A 315 32.694 48.105 3.210 1.00 63.47 O -HETATM 2357 O HOH A 316 14.453 42.021 -6.064 1.00 63.85 O -HETATM 2358 O HOH A 317 23.766 11.983 -6.706 1.00 67.05 O -HETATM 2359 O HOH A 318 23.599 39.335 -10.699 1.00 67.41 O -HETATM 2360 O HOH A 319 23.675 36.882 14.374 1.00 67.83 O -HETATM 2361 O HOH A 320 16.842 15.053 -7.728 1.00 67.90 O -HETATM 2362 O HOH A 321 34.206 37.578 -11.338 1.00 68.76 O -HETATM 2363 O HOH A 322 30.646 33.589 -10.455 1.00 69.19 O -HETATM 2364 O HOH A 323 26.427 50.395 14.289 1.00 71.67 O -HETATM 2365 O HOH A 324 11.688 23.379 10.087 1.00 72.96 O -HETATM 2366 O HOH A 325 5.382 23.837 -2.570 1.00 73.52 O -HETATM 2367 O HOH A 326 12.954 16.999 11.283 1.00 73.55 O -HETATM 2368 O HOH A 327 36.805 12.229 -6.999 1.00 74.67 O -HETATM 2369 O HOH A 328 6.662 21.200 -10.641 1.00 76.31 O -HETATM 2370 O HOH A 329 18.219 47.305 3.023 1.00 81.65 O -HETATM 2371 O HOH A 330 42.350 20.145 -1.280 1.00 82.29 O -HETATM 2372 O HOH B 154 21.796 -2.683 9.157 0.25 5.61 O -HETATM 2373 O HOH B 155 20.578 16.278 10.612 1.00 11.56 O -HETATM 2374 O HOH B 156 20.568 14.499 1.641 1.00 12.62 O -HETATM 2375 O HOH B 157 35.440 -0.438 7.732 1.00 12.90 O -HETATM 2376 O HOH B 158 27.105 -3.324 15.184 1.00 13.03 O -HETATM 2377 O HOH B 159 21.898 -1.927 7.740 0.75 14.42 O -HETATM 2378 O HOH B 160 26.099 -2.853 5.280 1.00 16.20 O -HETATM 2379 O HOH B 161 36.722 -1.253 10.014 1.00 16.44 O -HETATM 2380 O HOH B 162 26.222 1.768 -0.503 1.00 17.22 O -HETATM 2381 O HOH B 163 35.277 10.098 5.756 1.00 17.23 O -HETATM 2382 O HOH B 164 15.803 12.202 7.393 0.25 17.62 O -HETATM 2383 O HOH B 165 31.166 1.661 20.283 1.00 18.65 O -HETATM 2384 O HOH B 166 12.473 -2.474 27.055 1.00 19.19 O -HETATM 2385 O HOH B 167 39.828 9.667 10.634 1.00 19.26 O -HETATM 2386 O HOH B 168 32.171 2.516 2.837 1.00 20.26 O -HETATM 2387 O HOH B 169 23.374 -1.856 5.450 1.00 20.68 O -HETATM 2388 O HOH B 170 14.536 11.248 6.978 0.25 20.73 O -HETATM 2389 O HOH B 171 20.270 8.225 -4.582 1.00 22.29 O -HETATM 2390 O HOH B 172 39.908 5.914 21.366 1.00 22.29 O -HETATM 2391 O HOH B 173 19.477 -3.547 7.548 1.00 22.49 O -HETATM 2392 O HOH B 174 10.131 0.630 16.546 1.00 23.10 O -HETATM 2393 O HOH B 175 9.722 10.697 11.758 1.00 23.77 O -HETATM 2394 O HOH B 176 30.307 -6.356 4.760 1.00 23.99 O -HETATM 2395 O HOH B 177 19.883 -13.141 13.241 1.00 24.19 O -HETATM 2396 O HOH B 178 30.721 -5.076 21.371 1.00 24.85 O -HETATM 2397 O HOH B 179 17.657 4.363 -2.954 1.00 25.17 O -HETATM 2398 O HOH B 180 15.129 -6.859 22.055 1.00 25.61 O -HETATM 2399 O HOH B 181 22.165 4.525 -2.382 1.00 26.05 O -HETATM 2400 O HOH B 182 33.385 13.817 5.940 1.00 26.09 O -HETATM 2401 O HOH B 183 27.131 -15.207 11.157 1.00 26.58 O -HETATM 2402 O HOH B 184 28.235 13.815 22.628 1.00 26.67 O -HETATM 2403 O HOH B 185 20.841 2.742 -0.194 1.00 27.15 O -HETATM 2404 O HOH B 186 20.130 5.461 -3.811 1.00 28.74 O -HETATM 2405 O HOH B 187 21.777 -1.389 24.078 1.00 29.17 O -HETATM 2406 O HOH B 188 11.698 5.696 7.314 1.00 29.52 O -HETATM 2407 O HOH B 189 38.120 8.155 16.979 1.00 29.94 O -HETATM 2408 O HOH B 190 18.932 15.032 7.671 1.00 29.97 O -HETATM 2409 O HOH B 191 32.342 -9.862 11.982 1.00 30.39 O -HETATM 2410 O HOH B 192 40.171 6.927 18.709 1.00 30.46 O -HETATM 2411 O HOH B 193 18.740 -6.593 7.433 1.00 30.62 O -HETATM 2412 O HOH B 194 21.032 1.497 24.878 1.00 30.65 O -HETATM 2413 O HOH B 195 10.371 -1.926 15.288 1.00 30.69 O -HETATM 2414 O HOH B 196 30.103 -10.414 17.164 1.00 30.90 O -HETATM 2415 O HOH B 197 23.682 -5.532 21.808 1.00 30.96 O -HETATM 2416 O HOH B 198 17.942 -9.304 14.304 1.00 31.00 O -HETATM 2417 O HOH B 199 35.281 15.714 8.174 1.00 31.07 O -HETATM 2418 O HOH B 200 13.662 10.173 5.825 0.50 31.13 O -HETATM 2419 O HOH B 201 13.507 0.625 5.380 1.00 31.35 O -HETATM 2420 O HOH B 202 36.109 17.733 10.410 1.00 31.57 O -HETATM 2421 O HOH B 203 21.682 -14.441 4.047 1.00 32.48 O -HETATM 2422 O HOH B 204 25.874 0.316 21.310 1.00 33.14 O -HETATM 2423 O HOH B 205 10.020 1.071 24.186 1.00 33.14 O -HETATM 2424 O HOH B 206 12.636 6.749 4.867 1.00 33.24 O -HETATM 2425 O HOH B 207 37.033 12.666 22.578 1.00 33.41 O -HETATM 2426 O HOH B 208 36.686 -9.929 15.247 1.00 33.60 O -HETATM 2427 O HOH B 209 6.884 -1.827 22.405 1.00 33.82 O -HETATM 2428 O HOH B 210 39.421 -3.033 13.266 1.00 33.91 O -HETATM 2429 O HOH B 211 17.898 15.876 4.903 1.00 34.03 O -HETATM 2430 O HOH B 212 9.702 6.729 11.337 1.00 34.30 O -HETATM 2431 O HOH B 213 12.683 14.621 13.498 1.00 34.34 O -HETATM 2432 O HOH B 214 31.114 -2.527 2.088 1.00 34.57 O -HETATM 2433 O HOH B 215 21.490 11.727 -5.002 1.00 34.66 O -HETATM 2434 O HOH B 216 39.714 6.587 14.040 1.00 34.71 O -HETATM 2435 O HOH B 217 11.267 -4.495 19.532 1.00 34.95 O -HETATM 2436 O HOH B 218 16.653 14.508 9.188 1.00 35.04 O -HETATM 2437 O HOH B 219 22.025 -8.991 19.435 1.00 35.33 O -HETATM 2438 O HOH B 220 28.633 0.806 21.177 1.00 35.66 O -HETATM 2439 O HOH B 221 17.546 9.114 -4.776 1.00 35.70 O -HETATM 2440 O HOH B 222 25.713 -2.412 21.549 1.00 35.94 O -HETATM 2441 O HOH B 223 23.631 -4.322 1.795 1.00 36.15 O -HETATM 2442 O HOH B 224 17.042 3.850 26.978 1.00 36.20 O -HETATM 2443 O HOH B 225 32.357 21.827 15.862 1.00 36.27 O -HETATM 2444 O HOH B 226 14.747 -7.626 17.026 1.00 36.36 O -HETATM 2445 O HOH B 227 45.405 17.855 20.388 1.00 36.36 O -HETATM 2446 O HOH B 228 33.897 -11.945 10.592 1.00 36.56 O -HETATM 2447 O HOH B 229 13.755 -5.191 18.684 1.00 36.63 O -HETATM 2448 O HOH B 230 29.858 2.565 24.642 1.00 36.67 O -HETATM 2449 O HOH B 231 37.263 -2.878 17.738 1.00 37.06 O -HETATM 2450 O HOH B 232 8.069 1.999 15.688 1.00 37.62 O -HETATM 2451 O HOH B 233 38.303 -4.709 19.908 1.00 37.87 O -HETATM 2452 O HOH B 234 31.330 8.483 0.385 1.00 38.07 O -HETATM 2453 O HOH B 235 40.194 2.422 10.036 1.00 38.20 O -HETATM 2454 O HOH B 236 18.499 -13.292 7.020 1.00 38.63 O -HETATM 2455 O HOH B 237 30.883 -8.865 4.207 1.00 39.33 O -HETATM 2456 O HOH B 238 8.973 -5.422 21.761 1.00 39.34 O -HETATM 2457 O HOH B 239 26.999 18.062 19.675 1.00 39.35 O -HETATM 2458 O HOH B 240 17.053 -9.931 7.461 1.00 39.38 O -HETATM 2459 O HOH B 241 37.385 13.949 6.299 1.00 39.60 O -HETATM 2460 O HOH B 242 18.089 -1.759 5.531 1.00 39.92 O -HETATM 2461 O HOH B 243 37.349 7.609 3.754 1.00 40.22 O -HETATM 2462 O HOH B 244 13.309 3.537 -5.483 1.00 40.83 O -HETATM 2463 O HOH B 245 7.382 7.173 22.167 1.00 41.07 O -HETATM 2464 O HOH B 246 29.359 -0.364 2.467 1.00 41.34 O -HETATM 2465 O HOH B 247 28.017 -4.886 21.631 1.00 42.67 O -HETATM 2466 O HOH B 248 27.968 -11.588 3.556 1.00 42.87 O -HETATM 2467 O HOH B 249 32.900 -6.066 2.946 1.00 42.94 O -HETATM 2468 O HOH B 250 23.503 4.209 27.321 1.00 43.48 O -HETATM 2469 O HOH B 251 41.249 4.788 15.050 1.00 43.58 O -HETATM 2470 O HOH B 252 19.221 14.510 22.240 1.00 43.65 O -HETATM 2471 O HOH B 253 23.725 -11.865 18.300 1.00 43.84 O -HETATM 2472 O HOH B 254 32.734 -8.935 20.898 1.00 43.98 O -HETATM 2473 O HOH B 255 14.250 13.527 20.955 1.00 44.12 O -HETATM 2474 O HOH B 256 28.367 -4.385 3.766 1.00 44.29 O -HETATM 2475 O HOH B 257 13.431 13.471 1.701 1.00 44.40 O -HETATM 2476 O HOH B 258 37.000 -9.126 7.267 1.00 44.59 O -HETATM 2477 O HOH B 259 27.938 16.959 21.954 1.00 44.61 O -HETATM 2478 O HOH B 260 41.978 -6.653 11.806 1.00 44.74 O -HETATM 2479 O HOH B 261 40.667 10.976 13.924 1.00 44.81 O -HETATM 2480 O HOH B 262 30.753 -13.482 12.941 1.00 45.29 O -HETATM 2481 O HOH B 263 41.533 -3.078 5.430 1.00 45.89 O -HETATM 2482 O HOH B 264 37.498 -8.310 20.433 1.00 46.59 O -HETATM 2483 O HOH B 265 33.589 -0.384 1.269 1.00 46.68 O -HETATM 2484 O HOH B 266 34.548 20.069 20.713 1.00 46.95 O -HETATM 2485 O HOH B 267 38.504 19.707 18.267 1.00 46.95 O -HETATM 2486 O HOH B 268 10.982 5.736 29.100 1.00 46.97 O -HETATM 2487 O HOH B 269 29.285 -2.128 4.048 1.00 47.41 O -HETATM 2488 O HOH B 270 39.440 -11.901 15.621 1.00 47.54 O -HETATM 2489 O HOH B 271 22.888 -8.091 21.716 1.00 47.79 O -HETATM 2490 O HOH B 272 7.106 7.770 25.065 1.00 47.89 O -HETATM 2491 O HOH B 273 38.914 16.144 7.915 1.00 47.96 O -HETATM 2492 O HOH B 274 32.428 -10.586 14.444 1.00 48.14 O -HETATM 2493 O HOH B 275 40.397 9.251 15.769 1.00 49.09 O -HETATM 2494 O HOH B 276 37.263 -9.804 17.837 1.00 49.18 O -HETATM 2495 O HOH B 277 33.910 16.386 5.927 1.00 49.33 O -HETATM 2496 O HOH B 278 31.528 5.559 -0.837 1.00 49.49 O -HETATM 2497 O HOH B 279 13.798 5.111 28.262 1.00 49.60 O -HETATM 2498 O HOH B 280 8.420 -1.071 13.530 1.00 50.43 O -HETATM 2499 O HOH B 281 18.300 -14.032 10.272 1.00 50.45 O -HETATM 2500 O HOH B 282 7.869 -2.306 28.245 1.00 50.55 O -HETATM 2501 O HOH B 283 13.860 15.327 16.355 1.00 50.73 O -HETATM 2502 O HOH B 284 34.887 13.441 24.172 1.00 51.25 O -HETATM 2503 O HOH B 285 30.785 1.169 0.904 1.00 51.59 O -HETATM 2504 O HOH B 286 19.310 3.158 25.180 1.00 51.89 O -HETATM 2505 O HOH B 287 39.933 5.210 6.080 1.00 51.92 O -HETATM 2506 O HOH B 288 20.725 3.236 27.514 1.00 52.12 O -HETATM 2507 O HOH B 289 23.262 1.648 24.007 1.00 52.16 O -HETATM 2508 O HOH B 290 16.121 -9.128 19.794 1.00 52.43 O -HETATM 2509 O HOH B 291 33.912 -11.609 18.330 1.00 54.48 O -HETATM 2510 O HOH B 292 36.381 -12.646 12.002 1.00 54.71 O -HETATM 2511 O HOH B 293 39.359 -2.482 15.819 1.00 54.95 O -HETATM 2512 O HOH B 294 22.200 -12.246 1.990 1.00 54.98 O -HETATM 2513 O HOH B 295 3.595 5.764 9.033 1.00 55.28 O -HETATM 2514 O HOH B 296 40.081 -5.862 4.748 1.00 55.62 O -HETATM 2515 O HOH B 297 40.471 3.626 2.602 1.00 56.67 O -HETATM 2516 O HOH B 298 25.441 -4.402 20.941 1.00 56.85 O -HETATM 2517 O HOH B 299 33.624 4.467 1.688 1.00 56.92 O -HETATM 2518 O HOH B 300 34.592 9.880 1.359 1.00 57.27 O -HETATM 2519 O HOH B 301 5.649 4.657 16.707 1.00 57.44 O -HETATM 2520 O HOH B 302 6.588 -6.142 25.069 1.00 57.70 O -HETATM 2521 O HOH B 303 38.409 -12.079 18.133 1.00 58.26 O -HETATM 2522 O HOH B 304 12.904 -6.936 20.872 1.00 58.63 O -HETATM 2523 O HOH B 305 34.978 -12.200 14.592 1.00 58.87 O -HETATM 2524 O HOH B 306 36.068 20.628 6.950 1.00 58.99 O -HETATM 2525 O HOH B 307 37.167 -8.451 4.794 1.00 59.87 O -HETATM 2526 O HOH B 308 19.959 -16.375 12.735 1.00 59.95 O -HETATM 2527 O HOH B 309 39.976 7.754 2.491 1.00 61.37 O -HETATM 2528 O HOH B 310 19.641 17.849 22.382 1.00 61.47 O -HETATM 2529 O HOH B 311 21.910 8.094 28.845 1.00 61.47 O -HETATM 2530 O HOH B 312 21.682 -2.620 3.578 1.00 61.47 O -HETATM 2531 O HOH B 313 15.145 1.067 -1.508 1.00 61.82 O -HETATM 2532 O HOH B 314 19.274 -3.364 3.466 1.00 61.99 O -HETATM 2533 O HOH B 315 18.797 -11.024 16.238 1.00 62.71 O -HETATM 2534 O HOH B 316 20.789 -18.721 10.701 1.00 63.14 O -HETATM 2535 O HOH B 317 40.218 -7.746 7.128 1.00 64.11 O -HETATM 2536 O HOH B 318 6.375 4.497 13.665 1.00 64.64 O -HETATM 2537 O HOH B 319 18.677 -17.930 7.721 1.00 66.70 O -HETATM 2538 O HOH B 320 14.429 18.062 16.293 1.00 67.01 O -HETATM 2539 O HOH B 321 39.122 20.314 21.368 1.00 69.51 O -HETATM 2540 O HOH B 322 10.686 -0.981 8.535 1.00 69.55 O -HETATM 2541 O HOH B 323 36.567 11.191 25.880 1.00 71.39 O -HETATM 2542 O HOH B 324 15.466 -10.865 17.409 1.00 71.97 O -HETATM 2543 O HOH B 325 25.060 -4.455 3.909 1.00 79.25 O -CONECT 322 2190 -CONECT 343 2190 -CONECT 410 1041 -CONECT 448 2191 -CONECT 451 2190 -CONECT 518 2191 -CONECT 582 2191 -CONECT 603 2191 -CONECT 863 2190 -CONECT 1041 410 -CONECT 1415 2192 -CONECT 1436 2192 -CONECT 1503 2137 -CONECT 1539 2193 -CONECT 1542 2192 -CONECT 1609 2193 -CONECT 1673 2193 -CONECT 1694 2193 -CONECT 1959 2192 -CONECT 2137 1503 -CONECT 2190 322 343 451 863 -CONECT 2190 2208 -CONECT 2191 448 518 582 603 -CONECT 2192 1415 1436 1542 1959 -CONECT 2192 2372 2377 -CONECT 2193 1539 1609 1673 1694 -CONECT 2208 2190 -CONECT 2372 2192 -CONECT 2377 2192 -MASTER 404 0 4 4 18 0 12 9 2502 2 29 24 -END diff --git a/tests/structure/data/ids.txt b/tests/structure/data/ids.txt index 35cd1d4e4..3ca623952 100644 --- a/tests/structure/data/ids.txt +++ b/tests/structure/data/ids.txt @@ -18,5 +18,4 @@ 1crr 7gsa 8crb -3bww -1xso \ No newline at end of file +3bww \ No newline at end of file diff --git a/tests/structure/test_3di.py b/tests/structure/test_3di.py index 736ab1f3e..d3e20f079 100644 --- a/tests/structure/test_3di.py +++ b/tests/structure/test_3di.py @@ -5,7 +5,9 @@ from biotite.structure.io.pdb import PDBFile from biotite.structure.atoms import AtomArray +from biotite.structure.alphabet import to_3di from biotite.structure.alphabet.encoder import Encoder, PartnerIndexEncoder, VirtualCenterEncoder +from biotite.structure.chains import apply_chain_wise from tests.util import data_dir @@ -16,125 +18,34 @@ def _get_structure(name): return structure if isinstance(structure, AtomArray) else structure[0] -class TestVirtualCenterEncoder(unittest.TestCase): - @classmethod - def setUpClass(cls): - cls.encoder = VirtualCenterEncoder() - - def test_calc_virtual_center(self): - ca = numpy.array([[34.826, 19.254, 17.339]]) - cb = numpy.array([[35.285, 18.694, 15.994]]) - n_ = numpy.array([[35.805, 19.041, 18.426]]) - - vc = self.encoder._compute_virtual_center(ca, cb, n_) - self.assertAlmostEqual(vc[0, 0], 32.2276, places=4) - self.assertAlmostEqual(vc[0, 1], 20.2157, places=4) - self.assertAlmostEqual(vc[0, 2], 16.0518, places=4) - - ca = numpy.array([[21.056, 18.27, 0.063]]) - cb = numpy.array([[21.428, 19.604, 0.838]]) - n_ = numpy.array([[21.789, 17.734, -1.084]]) - - vc = self.encoder._compute_virtual_center(ca, cb, n_) - self.assertAlmostEqual(vc[0, 0], 18.5941, places=4) - self.assertAlmostEqual(vc[0, 1], 17.8221, places=4) - self.assertAlmostEqual(vc[0, 2], 2.01565, places=4) - - def test_encode_1xso_chainA(self): - structure = _get_structure("1xso") - chain = structure[structure.chain_id == 'A'] - centers = self.encoder.encode_atoms(chain, disordered_atom="best") - - self.assertAlmostEqual(centers[0, 0], 30.653, places=4) - self.assertAlmostEqual(centers[0, 1], 12.7129, places=4) - self.assertAlmostEqual(centers[0, 2], -3.9203, places=4) - - # self.assertAlmostEqual(centers[4, 0], 18.5941, places=4) - # self.assertAlmostEqual(centers[4, 1], 17.8221, places=4) - # self.assertAlmostEqual(centers[4, 2], 2.01565, places=4) - - -class TestPartnerIndexEncoder(unittest.TestCase): - @classmethod - def setUpClass(cls): - cls.encoder = PartnerIndexEncoder() - - @classmethod - def get_structure(cls, name): - path = pathlib.Path(data_dir("structure")).joinpath(f"{name}.pdb") - return cls.parser.get_structure(name, path) - - # def test_encode_1xso_chainA(self): - # structure = _get_structure("1xso") - # chain = structure[structure.chain_id == 'A'] - # partners = self.encoder.encode_atoms(chain, disordered_atom="last") - # self.assertListEqual( - # partners[1:-1].tolist(), - # # fmt: off - # [ - # 17, 145, 15, 143, 13, 141, 6, 53, 8, 11, 12, 32, 5, 30, 3, 28, - # 1, 26, 20, 19, 20, 21, 98, 98, 96, 18, 94, 16, 92, 14, 90, 12, - # 89, 89, 117, 35, 85, 37, 83, 115, 80, 113, 79, 111, 57, 57, - # 110, 143, 50, 53, 50, 50, 50, 55, 56, 55, 45, 45, 132, 43, 77, - # 77, 62, 62, 66, 75, 131, 76, 122, 80, 97, 73, 74, 73, 66, 68, - # 62, 99, 43, 41, 70, 119, 39, 91, 37, 87, 86, 87, 33, 31, 84, - # 29, 94, 27, 94, 25, 71, 23, 78, 106, 23, 107, 104, 103, 104, - # 100, 102, 144, 144, 47, 44, 142, 42, 139, 40, 136, 35, 136, 82, - # 134, 134, 69, 130, 125, 124, 127, 128, 127, 132, 120, 67, 59, - # 120, 120, 136, 116, 138, 137, 114, 7, 6, 112, 4, 109, 2, 109, - # 148, 147 - # ] - # # fmt: on - # ) - - class TestEncoder(unittest.TestCase): @classmethod def setUpClass(cls): cls.encoder = Encoder() - # def test_encode_1xso_disordered_last(self): - # structure = _get_structure("1xso") - # states = self.encoder.encode_chain(structure[0]["A"], disordered_atom="last") - # sequence = self.encoder.build_sequence(states) - # self.assertEqual( - # sequence, - # "DKKKWWKDFPDPKTKIKIWDDDDLFKIKIWMKIFQADFDKKWKWWACAQDCPVHVVVSHFGAAPPD" - # "FWDFAQPDPRHGLTGDFIFGDDPRMTTDMDIHNSAGCDDPNRQQRIKMFIANAGQCGLPPPDPVSR" - # "GTSPRDDTRIMTGMHDDD", - # ) - def test_encode_3bww(self): structure = _get_structure("3bww") chain = structure[structure.chain_id == 'A'] - states = self.encoder.encode_atoms(chain) - sequence = self.encoder.build_sequence(states) + sequence = to_3di(chain) self.assertEqual( - sequence, + str(sequence), "DKDFFEAAEDDLVCLVVLLPPPACPQRQAYEDALVVQVPDDPVSVVSVVNSLVHHAYAYEYEAQQL" "LDDPQGDVVSLVSVLVCCVVSVPQEYEYENDPPDADALDVVSLVSSLVSQLVSCVSSVGAYAYEDA" "ADQDHDPRHPDDVLVSRQSNCVSNVHAHAYELVRLVRCCVRPVPDDSLVSLVRHPLQRHQHYEYQV" "VSVVSVLVNLVDHQAHHYYYHDYPDDVVVNSVVRVVSRVSNVVSCVVVVHYIDMD", ) - # def test_encode_3bww_masked(self): - # structure = self.get_structure("3bww.masked") - # states = self.encoder.encode_chain(structure[0]["A"]) - # sequence = self.encoder.build_sequence(states) - # self.assertEqual( - # sequence, - # "DKDFFEAAEDDLVCLVVLLPPPACPQRQAYEDALVVQVPDDPVSVVSVVNSLVHHAYAYEYEAQQL" - # "DDDPQGDVVSLVSVLVCCVVSVPQEYEYENDPPDADALDPVDDDSSLVSQLVSCVSSVGAYAYEDA" - # "ADQDHDPRHPDDVLVSRQVSCVSNVHAHAYELVRLVRCCVRPVPDDSLVSLVRHPLQRHQHYEYQV" - # "VSVVSVLVNLVDHQAHHYYYHDYPDDVVVNSVVRVVSRVSNVVSCVVVVHYIDMD", - # ) + def test_encode_8crb(self): + structure = _get_structure("8crb") + sequences = apply_chain_wise(structure, structure, to_3di, axis=None) + self.assertEqual(len(sequences), 3) def test_encode_8crb_A(self): structure = _get_structure("8crb") - states = self.encoder.encode_atoms(structure[structure.chain_id == 'A']) - sequence = self.encoder.build_sequence(states) + chain = structure[structure.chain_id == 'A'] + sequence = to_3di(chain) self.assertEqual( - sequence, + str(sequence), "DWAKDKDWADEDAAQAKTKIKMATPPDLLQDFFKFKWFDAPPDDIDGQAPGACPSPPLADDVHHHH" "GKGWHDDSVRRMIMIMGGNDDQVVFGKMKMFTADDADPQVVVPDGDDTDDMHDIDTYGHPPDDFFA" "WDKDKDQDDPVPCPVQKPKIKMKTDDGDDDDKDKAWLVNPGDPQKDDFDWDADPVRGIIDMIIGMD" @@ -143,10 +54,10 @@ def test_encode_8crb_A(self): def test_encode_8crb_B(self): structure = _get_structure("8crb") - states = self.encoder.encode_atoms(structure[structure.chain_id == 'B']) - sequence = self.encoder.build_sequence(states) + chain = structure[structure.chain_id == 'B'] + sequence = to_3di(chain) self.assertEqual( - sequence, + str(sequence), "DAAKDFDQQEEEAAQAKDKGWIFAADVPPVPDAFWKWWDAPPDDIDTAADPNQAGDPVDHSQKGWD" "ADHGITIIMGGRDDNSRQGFIWRAQPDDPDHNGHTDDTHGYYHCPDDQDDKDKDWDDAAVVVLVVL" "FGKTKIKIDDGDDPPKDKFKDLQNHTDDAQWDWDDWDLDPVRTIMTMIIRRDGVVSCVVSQKMKMW" @@ -155,10 +66,10 @@ def test_encode_8crb_B(self): def test_encode_8crb_C(self): structure = _get_structure("8crb") - states = self.encoder.encode_atoms(structure[structure.chain_id == 'C']) - sequence = self.encoder.build_sequence(states) + chain = structure[structure.chain_id == 'C'] + sequence = to_3di(chain) self.assertEqual( - sequence, + str(sequence), "DPCVLVVLVLQLVLVVLLLVVVVVVLVVCVVVLFKDWQDPVHDWQLACVSPDHDCPDCCSVPGSNN" "VQQCPKPLDDVTATNQSVQQIDDGDLDHDDDDDTIQGCPPPVRCSVVVVVVSVVSVVVSVVSCVVS" "VVVVVVD",