USER MOD reduce.3.24.130724 H: found=0, std=0, add=816, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER OXIDOREDUCTASE 11-MAY-09 3HFF TITLE MONOMERIC HUMAN CU,ZN SUPEROXIDE DISMUTASE WITHOUT ZN LIGANDS COMPND MOL_ID: 1; COMPND 2 MOLECULE: SUPEROXIDE DISMUTASE [CU-ZN]; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: CU/ZN SUPEROXIDE DISMUTASE; COMPND 5 EC: 1.15.1.1; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 GENE: SOD1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21/DE3 KEYWDS OXIDOREDUCTASE, SOD1, MONOMERIC MUTANT, AMYOTROPHIC LATERAL KEYWDS 2 SCLEROSIS, ANTIOXIDANT, DISEASE MUTATION, DISULFIDE BOND, METAL- KEYWDS 3 BINDING, NEURODEGENERATION, PHOSPHOPROTEIN EXPDTA X-RAY DIFFRACTION AUTHOR K.SARABOJI,A.NORDLUND,L.LEINARTAIT,M.OLIVEBERG,D.T.LOGAN REVDAT 3 13-JUL-11 3HFF 1 VERSN REVDAT 2 23-JUN-09 3HFF 1 JRNL REVDAT 1 16-JUN-09 3HFF 0 JRNL AUTH A.NORDLUND,L.LEINARTAITE,K.SARABOJI,C.AISENBREY,G.GROBNER, JRNL AUTH 2 P.ZETTERSTROM,J.DANIELSSON,D.T.LOGAN,M.OLIVEBERG JRNL TITL FUNCTIONAL FEATURES CAUSE MISFOLDING OF THE ALS-PROVOKING JRNL TITL 2 ENZYME SOD1. JRNL REF PROC.NATL.ACAD.SCI.USA V. 106 9667 2009 JRNL REFN ISSN 0027-8424 JRNL PMID 19497878 JRNL DOI 10.1073/PNAS.0812046106 REMARK 2 REMARK 2 RESOLUTION. 2.20 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0044 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 17.13 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 93.5 REMARK 3 NUMBER OF REFLECTIONS : 5250 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.229 REMARK 3 R VALUE (WORKING SET) : 0.224 REMARK 3 FREE R VALUE : 0.281 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.600 REMARK 3 FREE R VALUE TEST SET COUNT : 559 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.20 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.26 REMARK 3 REFLECTION IN BIN (WORKING SET) : 329 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 82.05 REMARK 3 BIN R VALUE (WORKING SET) : 0.3060 REMARK 3 BIN FREE R VALUE SET COUNT : 32 REMARK 3 BIN FREE R VALUE : 0.4000 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 818 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 5 REMARK 3 SOLVENT ATOMS : 28 REMARK 3 REMARK 3 B VALUES. REMARK 3 B VALUE TYPE : LIKELY RESIDUAL REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 23.17 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.02000 REMARK 3 B22 (A**2) : -0.02000 REMARK 3 B33 (A**2) : 0.03000 REMARK 3 B12 (A**2) : -0.01000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.355 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.263 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.217 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 16.876 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.937 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.902 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 828 ; 0.015 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): 529 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1116 ; 1.397 ; 1.950 REMARK 3 BOND ANGLES OTHERS (DEGREES): 1310 ; 1.743 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 112 ; 6.839 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 32 ;47.527 ;26.250 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 136 ;18.798 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 2 ;21.184 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 131 ; 0.089 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 942 ; 0.004 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 143 ; 0.001 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 556 ; 0.624 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 246 ; 0.126 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 880 ; 1.126 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 272 ; 1.698 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 236 ; 2.874 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 1 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 1 A 152 REMARK 3 ORIGIN FOR THE GROUP (A): 15.1292 -15.9840 10.2232 REMARK 3 T TENSOR REMARK 3 T11: 0.0363 T22: 0.0721 REMARK 3 T33: 0.0888 T12: -0.0429 REMARK 3 T13: 0.0156 T23: -0.0026 REMARK 3 L TENSOR REMARK 3 L11: 2.2575 L22: 3.2447 REMARK 3 L33: 5.6545 L12: -0.1098 REMARK 3 L13: 0.5447 L23: -1.4004 REMARK 3 S TENSOR REMARK 3 S11: -0.0025 S12: -0.1628 S13: 0.0625 REMARK 3 S21: -0.0368 S22: -0.0899 S23: -0.1844 REMARK 3 S31: -0.1830 S32: 0.2118 S33: 0.0925 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING REMARK 3 POSITIONS REMARK 4 REMARK 4 3HFF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 22-MAY-09. REMARK 100 THE RCSB ID CODE IS RCSB053068. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 22-OCT-08 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : MAX II REMARK 200 BEAMLINE : I911-5 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9083 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MAR CCD 165 MM REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XDS REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5811 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 93.2 REMARK 200 DATA REDUNDANCY : 4.700 REMARK 200 R MERGE (I) : 0.05900 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 14.3500 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.30 REMARK 200 COMPLETENESS FOR SHELL (%) : 82.7 REMARK 200 DATA REDUNDANCY IN SHELL : 3.00 REMARK 200 R MERGE FOR SHELL (I) : 0.49000 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.170 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 31.50 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.79 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 16% PEG 6000, 10% JEFFAMINE M-600 (PH REMARK 280 7.0), 0.1M TRIS-HCL (PH 8.0), 0.1M ZNCL2, VAPOR DIFFUSION, REMARK 280 HANGING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+1/3 REMARK 290 3555 -X+Y,-X,Z+2/3 REMARK 290 4555 Y,X,-Z REMARK 290 5555 X-Y,-Y,-Z+2/3 REMARK 290 6555 -X,-X+Y,-Z+1/3 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 48.13000 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 96.26000 REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 96.26000 REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 48.13000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 300 REMARK: THE OLIGOMERIC STATE PREDICTED BY PISA IS A PUTATIVE DIMER. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 1130 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 11820 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -6.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 2 -0.500000 -0.866025 0.000000 0.00000 REMARK 350 BIOMT2 2 -0.866025 0.500000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 48.13000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 GLU A 51 REMARK 465 ASP A 52 REMARK 465 ASN A 53 REMARK 465 THR A 54 REMARK 465 ALA A 55 REMARK 465 GLY A 56 REMARK 465 CYS A 57 REMARK 465 THR A 58 REMARK 465 SER A 59 REMARK 465 ALA A 60 REMARK 465 GLY A 61 REMARK 465 PRO A 62 REMARK 465 SER A 63 REMARK 465 PHE A 64 REMARK 465 ASN A 65 REMARK 465 PRO A 66 REMARK 465 LEU A 67 REMARK 465 SER A 68 REMARK 465 ARG A 69 REMARK 465 LYS A 70 REMARK 465 SER A 71 REMARK 465 GLY A 72 REMARK 465 GLY A 73 REMARK 465 PRO A 74 REMARK 465 LYS A 75 REMARK 465 ASP A 76 REMARK 465 GLU A 77 REMARK 465 GLU A 78 REMARK 465 ARG A 79 REMARK 465 SER A 80 REMARK 465 GLU A 132 REMARK 465 GLU A 133 REMARK 465 SER A 134 REMARK 465 THR A 135 REMARK 465 LYS A 136 REMARK 465 THR A 137 REMARK 465 GLY A 138 REMARK 465 GLN A 153 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 LYS A 122 CD 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 HIS A 110 O HOH A 224 2.13 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 HIS A 110 50.16 -118.07 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 ZN A 156 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ALA A 1 N REMARK 620 2 ALA A 1 O 77.7 REMARK 620 3 HOH A 206 O 87.1 163.7 REMARK 620 4 HOH A 209 O 108.8 94.6 95.9 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 154 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 46 ND1 REMARK 620 2 HIS A 120 NE2 98.8 REMARK 620 3 HOH A 211 O 95.7 104.8 REMARK 620 N 1 2 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 155 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASP A 90 OD2 REMARK 620 2 HOH A 208 O 111.9 REMARK 620 N 1 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 159 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASP A 125 OD2 REMARK 620 2 HOH A 219 O 114.5 REMARK 620 N 1 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 154 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 155 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 156 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 158 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 159 DBREF 3HFF A 1 153 UNP P00441 SODC_HUMAN 2 154 SEQADV 3HFF ALA A 6 UNP P00441 CYS 7 ENGINEERED SEQADV 3HFF GLU A 50 UNP P00441 PHE 51 ENGINEERED SEQADV 3HFF GLU A 51 UNP P00441 GLY 52 ENGINEERED SEQADV 3HFF SER A 63 UNP P00441 HIS 64 ENGINEERED SEQADV 3HFF SER A 71 UNP P00441 HIS 72 ENGINEERED SEQADV 3HFF SER A 80 UNP P00441 HIS 81 ENGINEERED SEQADV 3HFF SER A 83 UNP P00441 ASP 84 ENGINEERED SEQADV 3HFF ALA A 111 UNP P00441 CYS 112 ENGINEERED SEQRES 1 A 153 ALA THR LYS ALA VAL ALA VAL LEU LYS GLY ASP GLY PRO SEQRES 2 A 153 VAL GLN GLY ILE ILE ASN PHE GLU GLN LYS GLU SER ASN SEQRES 3 A 153 GLY PRO VAL LYS VAL TRP GLY SER ILE LYS GLY LEU THR SEQRES 4 A 153 GLU GLY LEU HIS GLY PHE HIS VAL HIS GLU GLU GLU ASP SEQRES 5 A 153 ASN THR ALA GLY CYS THR SER ALA GLY PRO SER PHE ASN SEQRES 6 A 153 PRO LEU SER ARG LYS SER GLY GLY PRO LYS ASP GLU GLU SEQRES 7 A 153 ARG SER VAL GLY SER LEU GLY ASN VAL THR ALA ASP LYS SEQRES 8 A 153 ASP GLY VAL ALA ASP VAL SER ILE GLU ASP SER VAL ILE SEQRES 9 A 153 SER LEU SER GLY ASP HIS ALA ILE ILE GLY ARG THR LEU SEQRES 10 A 153 VAL VAL HIS GLU LYS ALA ASP ASP LEU GLY LYS GLY GLY SEQRES 11 A 153 ASN GLU GLU SER THR LYS THR GLY ASN ALA GLY SER ARG SEQRES 12 A 153 LEU ALA CYS GLY VAL ILE GLY ILE ALA GLN HET ZN A 154 1 HET ZN A 155 1 HET ZN A 156 1 HET ZN A 158 1 HET ZN A 159 1 HETNAM ZN ZINC ION FORMUL 2 ZN 5(ZN 2+) FORMUL 7 HOH *28(H2 O) SHEET 1 A 8 GLY A 82 ALA A 89 0 SHEET 2 A 8 GLY A 41 VAL A 47 -1 N GLY A 41 O ALA A 89 SHEET 3 A 8 THR A 116 HIS A 120 -1 O HIS A 120 N GLY A 44 SHEET 4 A 8 ARG A 143 VAL A 148 -1 O GLY A 147 N LEU A 117 SHEET 5 A 8 THR A 2 GLY A 10 -1 N LYS A 9 O CYS A 146 SHEET 6 A 8 GLN A 15 GLN A 22 -1 O GLY A 16 N LEU A 8 SHEET 7 A 8 VAL A 29 LYS A 36 -1 O TRP A 32 N ASN A 19 SHEET 8 A 8 ALA A 95 ASP A 101 -1 O VAL A 97 N GLY A 33 SHEET 1 B 6 GLY A 82 ALA A 89 0 SHEET 2 B 6 GLY A 41 VAL A 47 -1 N GLY A 41 O ALA A 89 SHEET 3 B 6 THR A 116 HIS A 120 -1 O HIS A 120 N GLY A 44 SHEET 4 B 6 ARG A 143 VAL A 148 -1 O GLY A 147 N LEU A 117 SHEET 5 B 6 THR A 2 GLY A 10 -1 N LYS A 9 O CYS A 146 SHEET 6 B 6 GLY A 150 ILE A 151 -1 O GLY A 150 N VAL A 5 LINK N ALA A 1 ZN ZN A 156 1555 1555 2.23 LINK O ALA A 1 ZN ZN A 156 1555 1555 2.23 LINK ND1 HIS A 46 ZN ZN A 154 1555 1555 1.98 LINK OD2 ASP A 90 ZN ZN A 155 1555 1555 1.81 LINK NE2 HIS A 110 ZN ZN A 158 1555 1555 2.06 LINK NE2 HIS A 120 ZN ZN A 154 1555 1555 1.95 LINK OD2 ASP A 125 ZN ZN A 159 1555 1555 1.99 LINK ZN ZN A 154 O HOH A 211 1555 1555 2.13 LINK ZN ZN A 155 O HOH A 208 1555 1555 2.35 LINK ZN ZN A 156 O HOH A 206 1555 1555 2.15 LINK ZN ZN A 156 O HOH A 209 1555 1555 2.32 LINK ZN ZN A 159 O HOH A 219 1555 1555 1.90 SITE *** AC1 4 HIS A 46 HIS A 120 HOH A 211 HOH A 212 SITE *** AC2 5 ASP A 90 ASP A 92 HOH A 204 HOH A 207 SITE *** AC2 5 HOH A 208 SITE *** AC3 4 ALA A 1 ASP A 96 HOH A 206 HOH A 209 SITE *** AC4 4 ASP A 11 HIS A 110 HOH A 220 HOH A 222 SITE *** AC5 3 ASP A 125 HOH A 216 HOH A 219 CRYST1 36.670 36.670 144.390 90.00 90.00 120.00 P 31 2 1 6 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.027270 0.015744 0.000000 0.00000 SCALE2 0.000000 0.031489 0.000000 0.00000 SCALE3 0.000000 0.000000 0.006926 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 46 HIS HD1 : A 46 HIS ND1 : A 154 ZNZN :(H bumps) USER MOD NoAdj-H: A 110 HIS HE2 : A 110 HIS NE2 : A 158 ZNZN :(H bumps) USER MOD NoAdj-H: A 120 HIS HE2 : A 120 HIS NE2 : A 154 ZNZN :(H bumps) USER MOD Set 1.1: A 39 THR OG1 : rot 1:sc= 0.188 USER MOD Set 1.2: A 43 HIS : no HE2:sc= 0.699 K(o=0.89,f=-4!) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= 0.469 USER MOD Set 2.2: A 107 SER OG : rot 147:sc= 0.506 USER MOD Set 3.1: A 22 GLN : amide:sc= 0.886 K(o=1.1,f=-4!) USER MOD Set 3.2: A 105 SER OG : rot -114:sc= 0.215 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -157:sc= 2.63 (180deg=1.79) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.012) USER MOD Single : A 19 ASN : amide:sc= 0.467 X(o=0.47,f=0.63) USER MOD Single : A 23 LYS NZ :NH3+ -136:sc= 0.237 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HD1:sc= -4.81! K(o=-4.8!,f=-2.8) USER MOD Single : A 83 SER OG : rot 120:sc= 0.367 USER MOD Single : A 86 ASN : amide:sc= 1.6 K(o=1.6,f=-6.4!) USER MOD Single : A 88 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 LYS NZ :NH3+ 172:sc= 1.26 (180deg=1.18) USER MOD Single : A 98 SER OG : rot 38:sc= 0.0064 USER MOD Single : A 102 SER OG : rot 180:sc= 0 USER MOD Single : A 116 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 131 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 139 ASN : amide:sc= -0.0048 X(o=-0.0048,f=-0.13) USER MOD Single : A 142 SER OG : rot 77:sc= 1.62 USER MOD Single : A 146 CYS SG A: rot 180:sc= 0 USER MOD Single : A 146 CYS SG B: rot 180:sc= -6.76! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.014 -7.067 -5.686 1.00 24.19 N ATOM 2 CA ALA A 1 5.496 -7.581 -4.338 1.00 24.49 C ATOM 3 C ALA A 1 7.014 -7.599 -4.309 1.00 24.54 C ATOM 4 O ALA A 1 7.627 -7.988 -5.300 1.00 25.20 O ATOM 5 CB ALA A 1 4.969 -8.997 -4.057 1.00 23.64 C ATOM 0 H1 ALA A 1 4.124 -7.058 -5.700 1.00 24.19 H new ATOM 0 H2 ALA A 1 5.321 -6.242 -5.816 1.00 24.19 H new ATOM 0 H3 ALA A 1 5.315 -7.600 -6.332 1.00 24.19 H new ATOM 0 HA ALA A 1 5.156 -6.985 -3.653 1.00 24.49 H new ATOM 0 HB1 ALA A 1 5.292 -9.297 -3.193 1.00 23.64 H new ATOM 0 HB2 ALA A 1 3.999 -8.987 -4.053 1.00 23.64 H new ATOM 0 HB3 ALA A 1 5.283 -9.602 -4.747 1.00 23.64 H new ATOM 6 N THR A 2 7.617 -7.195 -3.183 1.00 24.38 N ATOM 7 CA THR A 2 9.081 -7.285 -3.002 1.00 23.99 C ATOM 8 C THR A 2 9.416 -8.600 -2.358 1.00 22.99 C ATOM 9 O THR A 2 8.757 -8.972 -1.421 1.00 23.30 O ATOM 10 CB THR A 2 9.669 -6.146 -2.101 1.00 24.38 C ATOM 11 OG1 THR A 2 9.113 -4.882 -2.478 1.00 25.04 O ATOM 12 CG2 THR A 2 11.205 -6.106 -2.218 1.00 22.34 C ATOM 0 H THR A 2 7.198 -6.865 -2.509 1.00 24.38 H new ATOM 0 HA THR A 2 9.474 -7.197 -3.885 1.00 23.99 H new ATOM 0 HB THR A 2 9.434 -6.330 -1.178 1.00 24.38 H new ATOM 0 HG1 THR A 2 9.432 -4.278 -1.989 1.00 25.04 H new ATOM 0 HG21 THR A 2 11.554 -5.397 -1.656 1.00 22.34 H new ATOM 0 HG22 THR A 2 11.574 -6.956 -1.932 1.00 22.34 H new ATOM 0 HG23 THR A 2 11.455 -5.939 -3.140 1.00 22.34 H new ATOM 13 N LYS A 3 10.460 -9.268 -2.849 1.00 23.00 N ATOM 14 CA LYS A 3 10.824 -10.625 -2.447 1.00 23.15 C ATOM 15 C LYS A 3 12.329 -10.743 -2.173 1.00 22.74 C ATOM 16 O LYS A 3 13.123 -10.072 -2.807 1.00 21.54 O ATOM 17 CB LYS A 3 10.463 -11.627 -3.556 1.00 23.72 C ATOM 18 CG LYS A 3 8.949 -11.765 -3.874 1.00 25.47 C ATOM 19 CD LYS A 3 8.710 -12.147 -5.320 1.00 27.16 C ATOM 20 CE LYS A 3 9.252 -11.056 -6.293 1.00 29.35 C ATOM 21 NZ LYS A 3 8.561 -11.015 -7.609 1.00 29.78 N ATOM 0 H LYS A 3 10.989 -8.935 -3.440 1.00 23.00 H new ATOM 0 HA LYS A 3 10.331 -10.823 -1.636 1.00 23.15 H new ATOM 0 HB2 LYS A 3 10.924 -11.365 -4.368 1.00 23.72 H new ATOM 0 HB3 LYS A 3 10.804 -12.499 -3.304 1.00 23.72 H new ATOM 0 HG2 LYS A 3 8.556 -12.435 -3.293 1.00 25.47 H new ATOM 0 HG3 LYS A 3 8.501 -10.926 -3.683 1.00 25.47 H new ATOM 0 HD2 LYS A 3 9.143 -12.995 -5.508 1.00 27.16 H new ATOM 0 HD3 LYS A 3 7.760 -12.274 -5.470 1.00 27.16 H new ATOM 0 HE2 LYS A 3 9.169 -10.188 -5.868 1.00 29.35 H new ATOM 0 HE3 LYS A 3 10.198 -11.210 -6.441 1.00 29.35 H new ATOM 0 HZ1 LYS A 3 9.095 -10.639 -8.213 1.00 29.78 H new ATOM 0 HZ2 LYS A 3 8.361 -11.843 -7.865 1.00 29.78 H new ATOM 0 HZ3 LYS A 3 7.813 -10.538 -7.537 1.00 29.78 H new ATOM 22 N ALA A 4 12.702 -11.620 -1.237 1.00 22.62 N ATOM 23 CA ALA A 4 14.095 -11.912 -0.957 1.00 22.93 C ATOM 24 C ALA A 4 14.262 -13.350 -0.515 1.00 23.49 C ATOM 25 O ALA A 4 13.316 -14.002 -0.097 1.00 23.80 O ATOM 26 CB ALA A 4 14.646 -10.976 0.099 1.00 22.65 C ATOM 0 H ALA A 4 12.147 -12.060 -0.749 1.00 22.62 H new ATOM 0 HA ALA A 4 14.596 -11.777 -1.777 1.00 22.93 H new ATOM 0 HB1 ALA A 4 15.577 -11.191 0.268 1.00 22.65 H new ATOM 0 HB2 ALA A 4 14.578 -10.060 -0.213 1.00 22.65 H new ATOM 0 HB3 ALA A 4 14.137 -11.077 0.919 1.00 22.65 H new ATOM 27 N VAL A 5 15.491 -13.828 -0.585 1.00 24.44 N ATOM 28 CA VAL A 5 15.837 -15.159 -0.131 1.00 24.99 C ATOM 29 C VAL A 5 17.125 -15.081 0.726 1.00 24.80 C ATOM 30 O VAL A 5 17.990 -14.217 0.506 1.00 23.74 O ATOM 31 CB VAL A 5 15.968 -16.120 -1.362 1.00 26.02 C ATOM 32 CG1 VAL A 5 16.910 -17.301 -1.079 1.00 26.90 C ATOM 33 CG2 VAL A 5 14.563 -16.652 -1.813 1.00 25.33 C ATOM 0 H VAL A 5 16.156 -13.383 -0.901 1.00 24.44 H new ATOM 0 HA VAL A 5 15.139 -15.527 0.433 1.00 24.99 H new ATOM 0 HB VAL A 5 16.355 -15.598 -2.082 1.00 26.02 H new ATOM 0 HG11 VAL A 5 16.962 -17.869 -1.864 1.00 26.90 H new ATOM 0 HG12 VAL A 5 17.794 -16.965 -0.864 1.00 26.90 H new ATOM 0 HG13 VAL A 5 16.569 -17.815 -0.331 1.00 26.90 H new ATOM 0 HG21 VAL A 5 14.670 -17.243 -2.575 1.00 25.33 H new ATOM 0 HG22 VAL A 5 14.151 -17.138 -1.082 1.00 25.33 H new ATOM 0 HG23 VAL A 5 13.998 -15.904 -2.062 1.00 25.33 H new ATOM 34 N ALA A 6 17.199 -15.955 1.733 1.00 24.81 N ATOM 35 CA ALA A 6 18.427 -16.211 2.476 1.00 25.26 C ATOM 36 C ALA A 6 18.745 -17.691 2.318 1.00 25.60 C ATOM 37 O ALA A 6 17.888 -18.535 2.532 1.00 26.34 O ATOM 38 CB ALA A 6 18.258 -15.849 3.971 1.00 23.85 C ATOM 0 H ALA A 6 16.528 -16.419 2.004 1.00 24.81 H new ATOM 0 HA ALA A 6 19.150 -15.663 2.133 1.00 25.26 H new ATOM 0 HB1 ALA A 6 19.086 -16.028 4.443 1.00 23.85 H new ATOM 0 HB2 ALA A 6 18.036 -14.908 4.053 1.00 23.85 H new ATOM 0 HB3 ALA A 6 17.546 -16.384 4.355 1.00 23.85 H new ATOM 39 N VAL A 7 19.971 -18.002 1.943 1.00 26.50 N ATOM 40 CA VAL A 7 20.452 -19.358 1.946 1.00 27.48 C ATOM 41 C VAL A 7 21.349 -19.550 3.151 1.00 28.50 C ATOM 42 O VAL A 7 22.472 -19.026 3.183 1.00 29.34 O ATOM 43 CB VAL A 7 21.284 -19.657 0.725 1.00 27.70 C ATOM 44 CG1 VAL A 7 21.856 -21.083 0.839 1.00 28.51 C ATOM 45 CG2 VAL A 7 20.465 -19.457 -0.541 1.00 27.61 C ATOM 0 H VAL A 7 20.550 -17.424 1.678 1.00 26.50 H new ATOM 0 HA VAL A 7 19.681 -19.946 1.962 1.00 27.48 H new ATOM 0 HB VAL A 7 22.030 -19.039 0.671 1.00 27.70 H new ATOM 0 HG11 VAL A 7 22.392 -21.280 0.055 1.00 28.51 H new ATOM 0 HG12 VAL A 7 22.409 -21.148 1.633 1.00 28.51 H new ATOM 0 HG13 VAL A 7 21.127 -21.720 0.900 1.00 28.51 H new ATOM 0 HG21 VAL A 7 21.014 -19.653 -1.316 1.00 27.61 H new ATOM 0 HG22 VAL A 7 19.699 -20.052 -0.529 1.00 27.61 H new ATOM 0 HG23 VAL A 7 20.159 -18.538 -0.587 1.00 27.61 H new ATOM 46 N LEU A 8 20.870 -20.302 4.134 1.00 29.22 N ATOM 47 CA LEU A 8 21.606 -20.495 5.362 1.00 30.37 C ATOM 48 C LEU A 8 22.601 -21.605 5.164 1.00 31.42 C ATOM 49 O LEU A 8 22.237 -22.737 4.832 1.00 31.76 O ATOM 50 CB LEU A 8 20.689 -20.877 6.522 1.00 30.69 C ATOM 51 CG LEU A 8 19.566 -19.919 6.907 1.00 29.95 C ATOM 52 CD1 LEU A 8 18.689 -20.613 7.929 1.00 30.14 C ATOM 53 CD2 LEU A 8 20.081 -18.597 7.440 1.00 30.95 C ATOM 0 H LEU A 8 20.114 -20.710 4.103 1.00 29.22 H new ATOM 0 HA LEU A 8 22.045 -19.658 5.580 1.00 30.37 H new ATOM 0 HB2 LEU A 8 20.286 -21.734 6.310 1.00 30.69 H new ATOM 0 HB3 LEU A 8 21.245 -21.011 7.306 1.00 30.69 H new ATOM 0 HG LEU A 8 19.055 -19.699 6.112 1.00 29.95 H new ATOM 0 HD11 LEU A 8 17.966 -20.022 8.190 1.00 30.14 H new ATOM 0 HD12 LEU A 8 18.321 -21.423 7.543 1.00 30.14 H new ATOM 0 HD13 LEU A 8 19.218 -20.839 8.710 1.00 30.14 H new ATOM 0 HD21 LEU A 8 19.331 -18.026 7.669 1.00 30.95 H new ATOM 0 HD22 LEU A 8 20.620 -18.755 8.231 1.00 30.95 H new ATOM 0 HD23 LEU A 8 20.622 -18.163 6.762 1.00 30.95 H new ATOM 54 N LYS A 9 23.864 -21.281 5.361 1.00 32.38 N ATOM 55 CA LYS A 9 24.881 -22.309 5.425 1.00 33.78 C ATOM 56 C LYS A 9 25.648 -22.156 6.739 1.00 34.36 C ATOM 57 O LYS A 9 25.829 -21.044 7.259 1.00 34.34 O ATOM 58 CB LYS A 9 25.813 -22.309 4.194 1.00 33.98 C ATOM 59 CG LYS A 9 26.175 -20.947 3.588 1.00 35.40 C ATOM 60 CD LYS A 9 26.659 -21.117 2.140 1.00 36.94 C ATOM 61 CE LYS A 9 26.519 -19.839 1.333 1.00 38.15 C ATOM 62 NZ LYS A 9 27.438 -18.786 1.811 1.00 39.30 N ATOM 0 H LYS A 9 24.153 -20.477 5.460 1.00 32.38 H new ATOM 0 HA LYS A 9 24.449 -23.178 5.406 1.00 33.78 H new ATOM 0 HB2 LYS A 9 26.637 -22.757 4.441 1.00 33.98 H new ATOM 0 HB3 LYS A 9 25.396 -22.845 3.501 1.00 33.98 H new ATOM 0 HG2 LYS A 9 25.402 -20.361 3.610 1.00 35.40 H new ATOM 0 HG3 LYS A 9 26.868 -20.524 4.119 1.00 35.40 H new ATOM 0 HD2 LYS A 9 27.588 -21.396 2.142 1.00 36.94 H new ATOM 0 HD3 LYS A 9 26.152 -21.825 1.712 1.00 36.94 H new ATOM 0 HE2 LYS A 9 26.699 -20.025 0.398 1.00 38.15 H new ATOM 0 HE3 LYS A 9 25.605 -19.520 1.388 1.00 38.15 H new ATOM 0 HZ1 LYS A 9 27.331 -18.052 1.318 1.00 39.30 H new ATOM 0 HZ2 LYS A 9 27.259 -18.600 2.663 1.00 39.30 H new ATOM 0 HZ3 LYS A 9 28.278 -19.071 1.740 1.00 39.30 H new ATOM 63 N GLY A 10 26.071 -23.294 7.278 1.00 34.96 N ATOM 64 CA GLY A 10 26.767 -23.335 8.543 1.00 35.31 C ATOM 65 C GLY A 10 28.092 -24.028 8.395 1.00 35.62 C ATOM 66 O GLY A 10 28.550 -24.313 7.288 1.00 35.19 O ATOM 0 H GLY A 10 25.959 -24.065 6.913 1.00 34.96 H new ATOM 0 HA2 GLY A 10 26.903 -22.433 8.872 1.00 35.31 H new ATOM 0 HA3 GLY A 10 26.226 -23.799 9.201 1.00 35.31 H new ATOM 67 N ASP A 11 28.702 -24.292 9.544 1.00 36.21 N ATOM 68 CA ASP A 11 29.961 -25.005 9.621 1.00 36.02 C ATOM 69 C ASP A 11 29.670 -26.500 9.605 1.00 36.70 C ATOM 70 O ASP A 11 30.389 -27.275 8.961 1.00 36.94 O ATOM 71 CB ASP A 11 30.685 -24.627 10.913 1.00 35.89 C ATOM 72 CG ASP A 11 31.864 -25.506 11.186 1.00 34.26 C ATOM 73 OD1 ASP A 11 32.954 -25.200 10.674 1.00 33.02 O ATOM 74 OD2 ASP A 11 31.699 -26.506 11.907 1.00 32.59 O ATOM 0 H ASP A 11 28.389 -24.057 10.310 1.00 36.21 H new ATOM 0 HA ASP A 11 30.526 -24.772 8.868 1.00 36.02 H new ATOM 0 HB2 ASP A 11 30.979 -23.704 10.858 1.00 35.89 H new ATOM 0 HB3 ASP A 11 30.064 -24.683 11.656 1.00 35.89 H new ATOM 75 N GLY A 12 28.629 -26.889 10.346 1.00 37.03 N ATOM 76 CA GLY A 12 28.189 -28.275 10.442 1.00 37.18 C ATOM 77 C GLY A 12 26.999 -28.498 9.529 1.00 37.48 C ATOM 78 O GLY A 12 26.903 -27.862 8.485 1.00 37.71 O ATOM 0 H GLY A 12 28.155 -26.344 10.812 1.00 37.03 H new ATOM 0 HA2 GLY A 12 28.913 -28.871 10.195 1.00 37.18 H new ATOM 0 HA3 GLY A 12 27.949 -28.485 11.358 1.00 37.18 H new ATOM 79 N PRO A 13 26.069 -29.378 9.929 1.00 37.65 N ATOM 80 CA PRO A 13 25.000 -29.827 9.033 1.00 37.56 C ATOM 81 C PRO A 13 23.840 -28.842 8.838 1.00 37.32 C ATOM 82 O PRO A 13 22.965 -29.092 7.991 1.00 37.22 O ATOM 83 CB PRO A 13 24.492 -31.090 9.723 1.00 37.92 C ATOM 84 CG PRO A 13 24.720 -30.827 11.203 1.00 38.06 C ATOM 85 CD PRO A 13 25.924 -29.922 11.297 1.00 37.74 C ATOM 0 HA PRO A 13 25.345 -29.943 8.134 1.00 37.56 H new ATOM 0 HB2 PRO A 13 23.554 -31.245 9.531 1.00 37.92 H new ATOM 0 HB3 PRO A 13 24.976 -31.876 9.424 1.00 37.92 H new ATOM 0 HG2 PRO A 13 23.942 -30.409 11.603 1.00 38.06 H new ATOM 0 HG3 PRO A 13 24.874 -31.657 11.681 1.00 38.06 H new ATOM 0 HD2 PRO A 13 25.788 -29.216 11.948 1.00 37.74 H new ATOM 0 HD3 PRO A 13 26.716 -30.411 11.571 1.00 37.74 H new ATOM 86 N VAL A 14 23.823 -27.750 9.603 1.00 36.90 N ATOM 87 CA VAL A 14 22.732 -26.785 9.512 1.00 36.72 C ATOM 88 C VAL A 14 22.725 -26.042 8.168 1.00 36.46 C ATOM 89 O VAL A 14 23.697 -25.370 7.820 1.00 36.51 O ATOM 90 CB VAL A 14 22.754 -25.746 10.670 1.00 36.92 C ATOM 91 CG1 VAL A 14 21.631 -24.718 10.479 1.00 35.82 C ATOM 92 CG2 VAL A 14 22.622 -26.446 12.027 1.00 36.63 C ATOM 0 H VAL A 14 24.431 -27.552 10.178 1.00 36.90 H new ATOM 0 HA VAL A 14 21.920 -27.311 9.586 1.00 36.72 H new ATOM 0 HB VAL A 14 23.605 -25.281 10.653 1.00 36.92 H new ATOM 0 HG11 VAL A 14 21.653 -24.075 11.205 1.00 35.82 H new ATOM 0 HG12 VAL A 14 21.755 -24.256 9.635 1.00 35.82 H new ATOM 0 HG13 VAL A 14 20.774 -25.172 10.476 1.00 35.82 H new ATOM 0 HG21 VAL A 14 22.638 -25.784 12.736 1.00 36.63 H new ATOM 0 HG22 VAL A 14 21.784 -26.934 12.059 1.00 36.63 H new ATOM 0 HG23 VAL A 14 23.360 -27.064 12.146 1.00 36.63 H new ATOM 93 N GLN A 15 21.630 -26.188 7.421 1.00 35.99 N ATOM 94 CA GLN A 15 21.425 -25.449 6.179 1.00 35.87 C ATOM 95 C GLN A 15 19.935 -25.340 5.879 1.00 34.95 C ATOM 96 O GLN A 15 19.141 -26.085 6.439 1.00 34.90 O ATOM 97 CB GLN A 15 22.169 -26.105 5.002 1.00 35.93 C ATOM 98 CG GLN A 15 21.401 -27.213 4.269 1.00 37.40 C ATOM 99 CD GLN A 15 20.727 -26.763 2.944 1.00 39.08 C ATOM 100 OE1 GLN A 15 21.411 -26.495 1.949 1.00 41.35 O ATOM 101 NE2 GLN A 15 19.386 -26.731 2.921 1.00 38.25 N ATOM 0 H GLN A 15 20.985 -26.720 7.622 1.00 35.99 H new ATOM 0 HA GLN A 15 21.791 -24.558 6.294 1.00 35.87 H new ATOM 0 HB2 GLN A 15 22.400 -25.415 4.361 1.00 35.93 H new ATOM 0 HB3 GLN A 15 23.002 -26.475 5.333 1.00 35.93 H new ATOM 0 HG2 GLN A 15 22.012 -27.941 4.076 1.00 37.40 H new ATOM 0 HG3 GLN A 15 20.719 -27.565 4.862 1.00 37.40 H new ATOM 0 HE21 GLN A 15 18.939 -26.923 3.630 1.00 38.25 H new ATOM 0 HE22 GLN A 15 18.973 -26.519 2.197 1.00 38.25 H new ATOM 102 N GLY A 16 19.575 -24.399 5.005 1.00 33.97 N ATOM 103 CA GLY A 16 18.187 -24.191 4.615 1.00 33.16 C ATOM 104 C GLY A 16 17.989 -22.917 3.817 1.00 32.61 C ATOM 105 O GLY A 16 18.877 -22.062 3.761 1.00 32.27 O ATOM 0 H GLY A 16 20.131 -23.865 4.624 1.00 33.97 H new ATOM 0 HA2 GLY A 16 17.886 -24.948 4.089 1.00 33.16 H new ATOM 0 HA3 GLY A 16 17.633 -24.160 5.410 1.00 33.16 H new ATOM 106 N ILE A 17 16.802 -22.800 3.215 1.00 31.55 N ATOM 107 CA ILE A 17 16.429 -21.684 2.337 1.00 30.46 C ATOM 108 C ILE A 17 15.281 -20.937 2.981 1.00 29.07 C ATOM 109 O ILE A 17 14.320 -21.546 3.415 1.00 28.33 O ATOM 110 CB ILE A 17 15.936 -22.179 0.953 1.00 30.96 C ATOM 111 CG1 ILE A 17 16.935 -23.182 0.327 1.00 33.29 C ATOM 112 CG2 ILE A 17 15.628 -20.991 0.016 1.00 28.65 C ATOM 113 CD1 ILE A 17 18.403 -22.621 0.075 1.00 36.45 C ATOM 0 H ILE A 17 16.176 -23.382 3.308 1.00 31.55 H new ATOM 0 HA ILE A 17 17.212 -21.126 2.212 1.00 30.46 H new ATOM 0 HB ILE A 17 15.103 -22.659 1.082 1.00 30.96 H new ATOM 0 HG12 ILE A 17 16.997 -23.957 0.907 1.00 33.29 H new ATOM 0 HG13 ILE A 17 16.573 -23.489 -0.519 1.00 33.29 H new ATOM 0 HG21 ILE A 17 15.322 -21.326 -0.841 1.00 28.65 H new ATOM 0 HG22 ILE A 17 14.937 -20.437 0.412 1.00 28.65 H new ATOM 0 HG23 ILE A 17 16.431 -20.463 -0.112 1.00 28.65 H new ATOM 0 HD11 ILE A 17 18.953 -23.317 -0.317 1.00 36.45 H new ATOM 0 HD12 ILE A 17 18.361 -21.864 -0.530 1.00 36.45 H new ATOM 0 HD13 ILE A 17 18.791 -22.339 0.918 1.00 36.45 H new ATOM 114 N ILE A 18 15.379 -19.619 3.051 1.00 27.72 N ATOM 115 CA ILE A 18 14.303 -18.832 3.639 1.00 27.10 C ATOM 116 C ILE A 18 13.811 -17.799 2.650 1.00 26.48 C ATOM 117 O ILE A 18 14.608 -17.021 2.112 1.00 26.82 O ATOM 118 CB ILE A 18 14.743 -18.147 4.960 1.00 27.14 C ATOM 119 CG1 ILE A 18 15.221 -19.221 5.970 1.00 27.36 C ATOM 120 CG2 ILE A 18 13.575 -17.285 5.544 1.00 25.12 C ATOM 121 CD1 ILE A 18 14.135 -20.221 6.377 1.00 29.23 C ATOM 0 H ILE A 18 16.051 -19.163 2.768 1.00 27.72 H new ATOM 0 HA ILE A 18 13.578 -19.440 3.854 1.00 27.10 H new ATOM 0 HB ILE A 18 15.484 -17.547 4.782 1.00 27.14 H new ATOM 0 HG12 ILE A 18 15.966 -19.707 5.583 1.00 27.36 H new ATOM 0 HG13 ILE A 18 15.554 -18.778 6.766 1.00 27.36 H new ATOM 0 HG21 ILE A 18 13.864 -16.864 6.368 1.00 25.12 H new ATOM 0 HG22 ILE A 18 13.325 -16.602 4.903 1.00 25.12 H new ATOM 0 HG23 ILE A 18 12.811 -17.855 5.724 1.00 25.12 H new ATOM 0 HD11 ILE A 18 14.503 -20.860 7.007 1.00 29.23 H new ATOM 0 HD12 ILE A 18 13.397 -19.747 6.792 1.00 29.23 H new ATOM 0 HD13 ILE A 18 13.816 -20.690 5.590 1.00 29.23 H new ATOM 122 N ASN A 19 12.500 -17.778 2.428 1.00 25.63 N ATOM 123 CA ASN A 19 11.873 -16.798 1.552 1.00 25.34 C ATOM 124 C ASN A 19 11.237 -15.648 2.323 1.00 25.64 C ATOM 125 O ASN A 19 10.813 -15.819 3.468 1.00 25.60 O ATOM 126 CB ASN A 19 10.805 -17.452 0.707 1.00 25.30 C ATOM 127 CG ASN A 19 11.364 -18.089 -0.509 1.00 25.49 C ATOM 128 OD1 ASN A 19 11.944 -19.163 -0.417 1.00 26.69 O ATOM 129 ND2 ASN A 19 11.185 -17.442 -1.680 1.00 20.89 N ATOM 0 H ASN A 19 11.949 -18.334 2.783 1.00 25.63 H new ATOM 0 HA ASN A 19 12.580 -16.440 0.993 1.00 25.34 H new ATOM 0 HB2 ASN A 19 10.341 -18.120 1.236 1.00 25.30 H new ATOM 0 HB3 ASN A 19 10.147 -16.787 0.449 1.00 25.30 H new ATOM 0 HD21 ASN A 19 11.485 -17.783 -2.410 1.00 20.89 H new ATOM 0 HD22 ASN A 19 10.771 -16.689 -1.696 1.00 20.89 H new ATOM 130 N PHE A 20 11.174 -14.476 1.690 1.00 25.04 N ATOM 131 CA PHE A 20 10.521 -13.293 2.299 1.00 24.92 C ATOM 132 C PHE A 20 9.737 -12.630 1.213 1.00 24.62 C ATOM 133 O PHE A 20 10.245 -12.433 0.128 1.00 24.64 O ATOM 134 CB PHE A 20 11.499 -12.227 2.810 1.00 25.20 C ATOM 135 CG PHE A 20 12.545 -12.729 3.774 1.00 24.45 C ATOM 136 CD1 PHE A 20 13.617 -13.480 3.321 1.00 25.30 C ATOM 137 CD2 PHE A 20 12.500 -12.358 5.111 1.00 24.76 C ATOM 138 CE1 PHE A 20 14.581 -13.938 4.208 1.00 27.74 C ATOM 139 CE2 PHE A 20 13.455 -12.790 6.002 1.00 25.58 C ATOM 140 CZ PHE A 20 14.500 -13.593 5.557 1.00 26.92 C ATOM 0 H PHE A 20 11.501 -14.336 0.907 1.00 25.04 H new ATOM 0 HA PHE A 20 10.002 -13.612 3.054 1.00 24.92 H new ATOM 0 HB2 PHE A 20 11.947 -11.827 2.048 1.00 25.20 H new ATOM 0 HB3 PHE A 20 10.991 -11.523 3.243 1.00 25.20 H new ATOM 0 HD1 PHE A 20 13.691 -13.679 2.416 1.00 25.30 H new ATOM 0 HD2 PHE A 20 11.812 -11.808 5.410 1.00 24.76 H new ATOM 0 HE1 PHE A 20 15.278 -14.473 3.904 1.00 27.74 H new ATOM 0 HE2 PHE A 20 13.402 -12.546 6.898 1.00 25.58 H new ATOM 0 HZ PHE A 20 15.142 -13.899 6.156 1.00 26.92 H new ATOM 141 N GLU A 21 8.508 -12.281 1.514 1.00 25.45 N ATOM 142 CA GLU A 21 7.652 -11.558 0.594 1.00 25.97 C ATOM 143 C GLU A 21 6.906 -10.500 1.376 1.00 25.85 C ATOM 144 O GLU A 21 6.509 -10.735 2.501 1.00 25.88 O ATOM 145 CB GLU A 21 6.647 -12.511 -0.051 1.00 26.48 C ATOM 146 CG GLU A 21 6.001 -11.998 -1.344 1.00 28.72 C ATOM 147 CD GLU A 21 4.747 -12.770 -1.749 1.00 32.24 C ATOM 148 OE1 GLU A 21 4.185 -13.574 -0.937 1.00 36.17 O ATOM 149 OE2 GLU A 21 4.298 -12.538 -2.884 1.00 34.23 O ATOM 0 H GLU A 21 8.137 -12.458 2.269 1.00 25.45 H new ATOM 0 HA GLU A 21 8.189 -11.153 -0.105 1.00 25.97 H new ATOM 0 HB2 GLU A 21 7.094 -13.351 -0.240 1.00 26.48 H new ATOM 0 HB3 GLU A 21 5.945 -12.702 0.591 1.00 26.48 H new ATOM 0 HG2 GLU A 21 5.774 -11.062 -1.234 1.00 28.72 H new ATOM 0 HG3 GLU A 21 6.650 -12.049 -2.063 1.00 28.72 H new ATOM 150 N GLN A 22 6.701 -9.348 0.755 1.00 26.45 N ATOM 151 CA GLN A 22 5.998 -8.247 1.356 1.00 26.89 C ATOM 152 C GLN A 22 5.177 -7.596 0.231 1.00 27.59 C ATOM 153 O GLN A 22 5.748 -7.111 -0.735 1.00 26.88 O ATOM 154 CB GLN A 22 7.047 -7.301 1.966 1.00 27.00 C ATOM 155 CG GLN A 22 6.544 -5.945 2.437 1.00 26.39 C ATOM 156 CD GLN A 22 7.647 -5.087 3.072 1.00 27.78 C ATOM 157 OE1 GLN A 22 8.816 -5.145 2.666 1.00 27.57 O ATOM 158 NE2 GLN A 22 7.265 -4.260 4.057 1.00 27.54 N ATOM 0 H GLN A 22 6.975 -9.188 -0.044 1.00 26.45 H new ATOM 0 HA GLN A 22 5.394 -8.505 2.070 1.00 26.89 H new ATOM 0 HB2 GLN A 22 7.460 -7.751 2.720 1.00 27.00 H new ATOM 0 HB3 GLN A 22 7.744 -7.155 1.307 1.00 27.00 H new ATOM 0 HG2 GLN A 22 6.162 -5.467 1.684 1.00 26.39 H new ATOM 0 HG3 GLN A 22 5.831 -6.076 3.081 1.00 26.39 H new ATOM 0 HE21 GLN A 22 6.444 -4.247 4.313 1.00 27.54 H new ATOM 0 HE22 GLN A 22 7.841 -3.743 4.432 1.00 27.54 H new ATOM 159 N LYS A 23 3.847 -7.602 0.351 1.00 28.77 N ATOM 160 CA LYS A 23 2.975 -7.131 -0.729 1.00 30.21 C ATOM 161 C LYS A 23 2.921 -5.578 -0.775 1.00 31.00 C ATOM 162 O LYS A 23 3.020 -4.982 -1.846 1.00 31.35 O ATOM 163 CB LYS A 23 1.547 -7.691 -0.569 1.00 30.85 C ATOM 164 CG LYS A 23 1.415 -9.217 -0.298 1.00 33.11 C ATOM 165 CD LYS A 23 0.967 -10.011 -1.550 1.00 35.05 C ATOM 166 CE LYS A 23 1.247 -11.531 -1.400 1.00 36.17 C ATOM 167 NZ LYS A 23 1.270 -12.254 -2.738 1.00 36.52 N ATOM 0 H LYS A 23 3.429 -7.875 1.051 1.00 28.77 H new ATOM 0 HA LYS A 23 3.351 -7.454 -1.563 1.00 30.21 H new ATOM 0 HB2 LYS A 23 1.117 -7.217 0.160 1.00 30.85 H new ATOM 0 HB3 LYS A 23 1.049 -7.484 -1.375 1.00 30.85 H new ATOM 0 HG2 LYS A 23 2.268 -9.562 0.011 1.00 33.11 H new ATOM 0 HG3 LYS A 23 0.775 -9.360 0.417 1.00 33.11 H new ATOM 0 HD2 LYS A 23 0.019 -9.870 -1.700 1.00 35.05 H new ATOM 0 HD3 LYS A 23 1.432 -9.672 -2.331 1.00 35.05 H new ATOM 0 HE2 LYS A 23 2.098 -11.657 -0.953 1.00 36.17 H new ATOM 0 HE3 LYS A 23 0.567 -11.928 -0.833 1.00 36.17 H new ATOM 0 HZ1 LYS A 23 0.816 -13.017 -2.671 1.00 36.52 H new ATOM 0 HZ2 LYS A 23 0.895 -11.740 -3.360 1.00 36.52 H new ATOM 0 HZ3 LYS A 23 2.112 -12.429 -2.967 1.00 36.52 H new ATOM 168 N GLU A 24 2.722 -4.951 0.388 1.00 31.47 N ATOM 169 CA GLU A 24 2.730 -3.501 0.553 1.00 32.10 C ATOM 170 C GLU A 24 4.036 -3.109 1.237 1.00 32.44 C ATOM 171 O GLU A 24 4.533 -3.818 2.097 1.00 31.75 O ATOM 172 CB GLU A 24 1.603 -3.027 1.505 1.00 32.47 C ATOM 173 CG GLU A 24 0.120 -3.306 1.173 1.00 33.14 C ATOM 174 CD GLU A 24 -0.816 -2.866 2.352 1.00 35.35 C ATOM 175 OE1 GLU A 24 -1.741 -2.018 2.139 1.00 34.53 O ATOM 176 OE2 GLU A 24 -0.606 -3.358 3.502 1.00 33.72 O ATOM 0 H GLU A 24 2.575 -5.374 1.122 1.00 31.47 H new ATOM 0 HA GLU A 24 2.616 -3.103 -0.324 1.00 32.10 H new ATOM 0 HB2 GLU A 24 1.780 -3.420 2.374 1.00 32.47 H new ATOM 0 HB3 GLU A 24 1.698 -2.067 1.603 1.00 32.47 H new ATOM 0 HG2 GLU A 24 -0.128 -2.831 0.365 1.00 33.14 H new ATOM 0 HG3 GLU A 24 -0.002 -4.252 0.995 1.00 33.14 H new ATOM 177 N SER A 25 4.533 -1.923 0.939 1.00 33.30 N ATOM 178 CA SER A 25 5.759 -1.429 1.568 1.00 34.08 C ATOM 179 C SER A 25 5.629 -1.182 3.098 1.00 34.19 C ATOM 180 O SER A 25 6.626 -0.942 3.782 1.00 34.37 O ATOM 181 CB SER A 25 6.207 -0.140 0.856 1.00 34.62 C ATOM 182 OG SER A 25 7.563 -0.233 0.454 1.00 36.35 O ATOM 0 H SER A 25 4.179 -1.381 0.373 1.00 33.30 H new ATOM 0 HA SER A 25 6.426 -2.126 1.471 1.00 34.08 H new ATOM 0 HB2 SER A 25 5.646 0.018 0.081 1.00 34.62 H new ATOM 0 HB3 SER A 25 6.092 0.619 1.449 1.00 34.62 H new ATOM 0 HG SER A 25 7.790 0.477 0.067 1.00 36.35 H new ATOM 183 N ASN A 26 4.411 -1.205 3.633 1.00 34.47 N ATOM 184 CA ASN A 26 4.203 -1.099 5.096 1.00 34.54 C ATOM 185 C ASN A 26 3.482 -2.312 5.692 1.00 34.00 C ATOM 186 O ASN A 26 3.336 -2.422 6.921 1.00 34.16 O ATOM 187 CB ASN A 26 3.478 0.215 5.498 1.00 34.75 C ATOM 188 CG ASN A 26 2.380 0.631 4.515 1.00 35.89 C ATOM 189 OD1 ASN A 26 1.361 -0.054 4.355 1.00 37.63 O ATOM 190 ND2 ASN A 26 2.578 1.778 3.870 1.00 35.62 N ATOM 0 H ASN A 26 3.687 -1.281 3.176 1.00 34.47 H new ATOM 0 HA ASN A 26 5.095 -1.079 5.476 1.00 34.54 H new ATOM 0 HB2 ASN A 26 3.088 0.105 6.379 1.00 34.75 H new ATOM 0 HB3 ASN A 26 4.131 0.929 5.564 1.00 34.75 H new ATOM 0 HD21 ASN A 26 1.986 2.069 3.318 1.00 35.62 H new ATOM 0 HD22 ASN A 26 3.298 2.229 4.005 1.00 35.62 H new ATOM 191 N GLY A 27 3.054 -3.232 4.833 1.00 32.83 N ATOM 192 CA GLY A 27 2.381 -4.423 5.296 1.00 31.96 C ATOM 193 C GLY A 27 3.375 -5.405 5.884 1.00 31.07 C ATOM 194 O GLY A 27 4.587 -5.155 5.874 1.00 30.35 O ATOM 0 H GLY A 27 3.147 -3.179 3.980 1.00 32.83 H new ATOM 0 HA2 GLY A 27 1.719 -4.187 5.964 1.00 31.96 H new ATOM 0 HA3 GLY A 27 1.906 -4.839 4.560 1.00 31.96 H new ATOM 195 N PRO A 28 2.862 -6.536 6.402 1.00 30.39 N ATOM 196 CA PRO A 28 3.722 -7.601 6.947 1.00 29.51 C ATOM 197 C PRO A 28 4.632 -8.193 5.895 1.00 28.38 C ATOM 198 O PRO A 28 4.323 -8.121 4.720 1.00 28.58 O ATOM 199 CB PRO A 28 2.729 -8.665 7.420 1.00 29.56 C ATOM 200 CG PRO A 28 1.463 -8.386 6.644 1.00 30.53 C ATOM 201 CD PRO A 28 1.429 -6.898 6.436 1.00 30.00 C ATOM 0 HA PRO A 28 4.304 -7.265 7.646 1.00 29.51 H new ATOM 0 HB2 PRO A 28 3.060 -9.559 7.243 1.00 29.56 H new ATOM 0 HB3 PRO A 28 2.576 -8.604 8.376 1.00 29.56 H new ATOM 0 HG2 PRO A 28 1.464 -8.856 5.795 1.00 30.53 H new ATOM 0 HG3 PRO A 28 0.681 -8.687 7.134 1.00 30.53 H new ATOM 0 HD2 PRO A 28 0.979 -6.661 5.610 1.00 30.00 H new ATOM 0 HD3 PRO A 28 0.961 -6.445 7.155 1.00 30.00 H new ATOM 202 N VAL A 29 5.746 -8.742 6.341 1.00 27.56 N ATOM 203 CA VAL A 29 6.646 -9.519 5.520 1.00 27.65 C ATOM 204 C VAL A 29 6.372 -10.958 5.872 1.00 27.48 C ATOM 205 O VAL A 29 6.533 -11.332 7.031 1.00 28.45 O ATOM 206 CB VAL A 29 8.115 -9.224 5.853 1.00 27.07 C ATOM 207 CG1 VAL A 29 9.008 -10.247 5.240 1.00 27.83 C ATOM 208 CG2 VAL A 29 8.520 -7.813 5.378 1.00 27.49 C ATOM 0 H VAL A 29 6.007 -8.669 7.157 1.00 27.56 H new ATOM 0 HA VAL A 29 6.506 -9.312 4.583 1.00 27.65 H new ATOM 0 HB VAL A 29 8.213 -9.261 6.817 1.00 27.07 H new ATOM 0 HG11 VAL A 29 9.931 -10.045 5.460 1.00 27.83 H new ATOM 0 HG12 VAL A 29 8.779 -11.125 5.583 1.00 27.83 H new ATOM 0 HG13 VAL A 29 8.897 -10.238 4.276 1.00 27.83 H new ATOM 0 HG21 VAL A 29 9.450 -7.651 5.600 1.00 27.49 H new ATOM 0 HG22 VAL A 29 8.401 -7.748 4.418 1.00 27.49 H new ATOM 0 HG23 VAL A 29 7.964 -7.151 5.818 1.00 27.49 H new ATOM 209 N LYS A 30 5.938 -11.754 4.902 1.00 26.80 N ATOM 210 CA LYS A 30 5.791 -13.194 5.110 1.00 26.63 C ATOM 211 C LYS A 30 7.161 -13.843 5.017 1.00 25.75 C ATOM 212 O LYS A 30 7.997 -13.421 4.203 1.00 25.29 O ATOM 213 CB LYS A 30 4.838 -13.822 4.092 1.00 27.13 C ATOM 214 CG LYS A 30 3.340 -13.529 4.327 1.00 29.40 C ATOM 215 CD LYS A 30 2.449 -14.466 3.441 1.00 32.05 C ATOM 216 CE LYS A 30 0.935 -14.073 3.480 1.00 32.60 C ATOM 217 NZ LYS A 30 0.231 -14.583 4.697 1.00 32.05 N ATOM 0 H LYS A 30 5.723 -11.482 4.115 1.00 26.80 H new ATOM 0 HA LYS A 30 5.407 -13.342 5.989 1.00 26.63 H new ATOM 0 HB2 LYS A 30 5.080 -13.507 3.207 1.00 27.13 H new ATOM 0 HB3 LYS A 30 4.970 -14.783 4.097 1.00 27.13 H new ATOM 0 HG2 LYS A 30 3.123 -13.659 5.263 1.00 29.40 H new ATOM 0 HG3 LYS A 30 3.150 -12.601 4.118 1.00 29.40 H new ATOM 0 HD2 LYS A 30 2.764 -14.434 2.524 1.00 32.05 H new ATOM 0 HD3 LYS A 30 2.549 -15.382 3.743 1.00 32.05 H new ATOM 0 HE2 LYS A 30 0.856 -13.107 3.448 1.00 32.60 H new ATOM 0 HE3 LYS A 30 0.495 -14.420 2.688 1.00 32.60 H new ATOM 0 HZ1 LYS A 30 -0.623 -14.334 4.672 1.00 32.05 H new ATOM 0 HZ2 LYS A 30 0.280 -15.471 4.718 1.00 32.05 H new ATOM 0 HZ3 LYS A 30 0.616 -14.247 5.426 1.00 32.05 H new ATOM 218 N VAL A 31 7.394 -14.838 5.871 1.00 24.47 N ATOM 219 CA VAL A 31 8.680 -15.525 5.956 1.00 23.82 C ATOM 220 C VAL A 31 8.460 -17.036 5.981 1.00 23.97 C ATOM 221 O VAL A 31 7.724 -17.532 6.816 1.00 24.02 O ATOM 222 CB VAL A 31 9.463 -15.102 7.225 1.00 24.33 C ATOM 223 CG1 VAL A 31 10.811 -15.826 7.285 1.00 22.39 C ATOM 224 CG2 VAL A 31 9.658 -13.570 7.252 1.00 22.78 C ATOM 0 H VAL A 31 6.804 -15.135 6.422 1.00 24.47 H new ATOM 0 HA VAL A 31 9.201 -15.278 5.176 1.00 23.82 H new ATOM 0 HB VAL A 31 8.948 -15.355 8.007 1.00 24.33 H new ATOM 0 HG11 VAL A 31 11.290 -15.553 8.083 1.00 22.39 H new ATOM 0 HG12 VAL A 31 10.663 -16.784 7.310 1.00 22.39 H new ATOM 0 HG13 VAL A 31 11.335 -15.600 6.500 1.00 22.39 H new ATOM 0 HG21 VAL A 31 10.149 -13.320 8.050 1.00 22.78 H new ATOM 0 HG22 VAL A 31 10.156 -13.293 6.467 1.00 22.78 H new ATOM 0 HG23 VAL A 31 8.792 -13.133 7.255 1.00 22.78 H new ATOM 225 N TRP A 32 9.083 -17.782 5.080 1.00 23.43 N ATOM 226 CA TRP A 32 8.929 -19.231 5.133 1.00 22.80 C ATOM 227 C TRP A 32 10.168 -19.963 4.637 1.00 23.29 C ATOM 228 O TRP A 32 11.067 -19.362 4.031 1.00 23.54 O ATOM 229 CB TRP A 32 7.685 -19.677 4.361 1.00 22.48 C ATOM 230 CG TRP A 32 7.771 -19.559 2.845 1.00 20.54 C ATOM 231 CD1 TRP A 32 7.986 -20.572 1.967 1.00 20.69 C ATOM 232 CD2 TRP A 32 7.624 -18.376 2.050 1.00 19.72 C ATOM 233 NE1 TRP A 32 8.000 -20.104 0.684 1.00 18.79 N ATOM 234 CE2 TRP A 32 7.757 -18.757 0.702 1.00 19.07 C ATOM 235 CE3 TRP A 32 7.390 -17.024 2.345 1.00 21.02 C ATOM 236 CZ2 TRP A 32 7.668 -17.837 -0.363 1.00 15.96 C ATOM 237 CZ3 TRP A 32 7.301 -16.114 1.284 1.00 19.72 C ATOM 238 CH2 TRP A 32 7.423 -16.532 -0.055 1.00 15.53 C ATOM 0 H TRP A 32 9.584 -17.483 4.448 1.00 23.43 H new ATOM 0 HA TRP A 32 8.814 -19.469 6.066 1.00 22.80 H new ATOM 0 HB2 TRP A 32 7.499 -20.602 4.587 1.00 22.48 H new ATOM 0 HB3 TRP A 32 6.929 -19.152 4.667 1.00 22.48 H new ATOM 0 HD1 TRP A 32 8.107 -21.462 2.206 1.00 20.69 H new ATOM 0 HE1 TRP A 32 8.139 -20.578 -0.020 1.00 18.79 H new ATOM 0 HE3 TRP A 32 7.296 -16.739 3.225 1.00 21.02 H new ATOM 0 HZ2 TRP A 32 7.773 -18.111 -1.245 1.00 15.96 H new ATOM 0 HZ3 TRP A 32 7.158 -15.214 1.468 1.00 19.72 H new ATOM 0 HH2 TRP A 32 7.335 -15.908 -0.739 1.00 15.53 H new ATOM 239 N GLY A 33 10.215 -21.254 4.933 1.00 22.62 N ATOM 240 CA GLY A 33 11.288 -22.113 4.485 1.00 23.44 C ATOM 241 C GLY A 33 11.399 -23.301 5.410 1.00 24.45 C ATOM 242 O GLY A 33 10.555 -23.517 6.278 1.00 24.26 O ATOM 0 H GLY A 33 9.618 -21.656 5.404 1.00 22.62 H new ATOM 0 HA2 GLY A 33 11.119 -22.412 3.578 1.00 23.44 H new ATOM 0 HA3 GLY A 33 12.124 -21.622 4.471 1.00 23.44 H new ATOM 243 N SER A 34 12.440 -24.084 5.222 1.00 25.66 N ATOM 244 CA SER A 34 12.805 -25.088 6.193 1.00 26.90 C ATOM 245 C SER A 34 14.309 -25.040 6.436 1.00 27.24 C ATOM 246 O SER A 34 15.080 -24.613 5.573 1.00 27.16 O ATOM 247 CB SER A 34 12.357 -26.479 5.744 1.00 27.33 C ATOM 248 OG SER A 34 12.634 -26.689 4.372 1.00 29.79 O ATOM 0 H SER A 34 12.952 -24.049 4.532 1.00 25.66 H new ATOM 0 HA SER A 34 12.349 -24.899 7.028 1.00 26.90 H new ATOM 0 HB2 SER A 34 12.809 -27.154 6.275 1.00 27.33 H new ATOM 0 HB3 SER A 34 11.406 -26.582 5.904 1.00 27.33 H new ATOM 0 HG SER A 34 12.381 -27.458 4.149 1.00 29.79 H new ATOM 249 N ILE A 35 14.696 -25.457 7.636 1.00 27.32 N ATOM 250 CA ILE A 35 16.075 -25.509 8.052 1.00 27.59 C ATOM 251 C ILE A 35 16.289 -26.919 8.575 1.00 27.91 C ATOM 252 O ILE A 35 15.453 -27.407 9.313 1.00 28.23 O ATOM 253 CB ILE A 35 16.375 -24.497 9.178 1.00 27.06 C ATOM 254 CG1 ILE A 35 15.818 -23.127 8.806 1.00 26.80 C ATOM 255 CG2 ILE A 35 17.878 -24.422 9.436 1.00 26.81 C ATOM 256 CD1 ILE A 35 16.435 -21.972 9.585 1.00 26.40 C ATOM 0 H ILE A 35 14.145 -25.722 8.240 1.00 27.32 H new ATOM 0 HA ILE A 35 16.661 -25.286 7.312 1.00 27.59 H new ATOM 0 HB ILE A 35 15.944 -24.793 9.995 1.00 27.06 H new ATOM 0 HG12 ILE A 35 15.960 -22.977 7.858 1.00 26.80 H new ATOM 0 HG13 ILE A 35 14.859 -23.128 8.953 1.00 26.80 H new ATOM 0 HG21 ILE A 35 18.053 -23.783 10.145 1.00 26.81 H new ATOM 0 HG22 ILE A 35 18.205 -25.296 9.701 1.00 26.81 H new ATOM 0 HG23 ILE A 35 18.332 -24.139 8.627 1.00 26.81 H new ATOM 0 HD11 ILE A 35 16.035 -21.137 9.297 1.00 26.40 H new ATOM 0 HD12 ILE A 35 16.273 -22.098 10.533 1.00 26.40 H new ATOM 0 HD13 ILE A 35 17.391 -21.945 9.422 1.00 26.40 H new ATOM 257 N LYS A 36 17.413 -27.531 8.214 1.00 27.73 N ATOM 258 CA LYS A 36 17.673 -28.935 8.476 1.00 28.48 C ATOM 259 C LYS A 36 18.966 -29.065 9.273 1.00 28.91 C ATOM 260 O LYS A 36 19.759 -28.118 9.329 1.00 28.92 O ATOM 261 CB LYS A 36 17.810 -29.678 7.140 1.00 28.68 C ATOM 262 CG LYS A 36 16.598 -29.458 6.167 1.00 29.90 C ATOM 263 CD LYS A 36 17.023 -29.297 4.684 1.00 32.35 C ATOM 264 CE LYS A 36 16.088 -28.396 3.862 1.00 32.57 C ATOM 265 NZ LYS A 36 16.310 -28.556 2.378 1.00 32.47 N ATOM 0 H LYS A 36 18.055 -27.132 7.803 1.00 27.73 H new ATOM 0 HA LYS A 36 16.942 -29.319 8.985 1.00 28.48 H new ATOM 0 HB2 LYS A 36 18.624 -29.388 6.700 1.00 28.68 H new ATOM 0 HB3 LYS A 36 17.905 -30.627 7.315 1.00 28.68 H new ATOM 0 HG2 LYS A 36 15.990 -30.210 6.243 1.00 29.90 H new ATOM 0 HG3 LYS A 36 16.108 -28.668 6.444 1.00 29.90 H new ATOM 0 HD2 LYS A 36 17.921 -28.931 4.652 1.00 32.35 H new ATOM 0 HD3 LYS A 36 17.059 -30.174 4.270 1.00 32.35 H new ATOM 0 HE2 LYS A 36 15.166 -28.608 4.075 1.00 32.57 H new ATOM 0 HE3 LYS A 36 16.231 -27.470 4.112 1.00 32.57 H new ATOM 0 HZ1 LYS A 36 15.753 -28.021 1.935 1.00 32.47 H new ATOM 0 HZ2 LYS A 36 17.150 -28.340 2.178 1.00 32.47 H new ATOM 0 HZ3 LYS A 36 16.158 -29.401 2.144 1.00 32.47 H new ATOM 266 N GLY A 37 19.187 -30.241 9.868 1.00 29.33 N ATOM 267 CA GLY A 37 20.412 -30.526 10.624 1.00 29.05 C ATOM 268 C GLY A 37 20.497 -29.793 11.965 1.00 29.12 C ATOM 269 O GLY A 37 21.594 -29.567 12.481 1.00 28.77 O ATOM 0 H GLY A 37 18.631 -30.896 9.845 1.00 29.33 H new ATOM 0 HA2 GLY A 37 20.469 -31.481 10.783 1.00 29.05 H new ATOM 0 HA3 GLY A 37 21.180 -30.283 10.083 1.00 29.05 H new ATOM 270 N LEU A 38 19.338 -29.420 12.522 1.00 28.78 N ATOM 271 CA LEU A 38 19.254 -28.788 13.852 1.00 28.31 C ATOM 272 C LEU A 38 19.031 -29.833 14.968 1.00 27.98 C ATOM 273 O LEU A 38 18.685 -30.996 14.699 1.00 28.55 O ATOM 274 CB LEU A 38 18.124 -27.754 13.850 1.00 28.02 C ATOM 275 CG LEU A 38 18.316 -26.528 12.941 1.00 27.12 C ATOM 276 CD1 LEU A 38 16.961 -25.837 12.661 1.00 27.10 C ATOM 277 CD2 LEU A 38 19.309 -25.511 13.523 1.00 25.56 C ATOM 0 H LEU A 38 18.575 -29.526 12.139 1.00 28.78 H new ATOM 0 HA LEU A 38 20.099 -28.348 14.037 1.00 28.31 H new ATOM 0 HB2 LEU A 38 17.304 -28.201 13.587 1.00 28.02 H new ATOM 0 HB3 LEU A 38 17.998 -27.441 14.759 1.00 28.02 H new ATOM 0 HG LEU A 38 18.690 -26.857 12.109 1.00 27.12 H new ATOM 0 HD11 LEU A 38 17.102 -25.068 12.087 1.00 27.10 H new ATOM 0 HD12 LEU A 38 16.363 -26.462 12.222 1.00 27.10 H new ATOM 0 HD13 LEU A 38 16.566 -25.547 13.498 1.00 27.10 H new ATOM 0 HD21 LEU A 38 19.396 -24.759 12.916 1.00 25.56 H new ATOM 0 HD22 LEU A 38 18.985 -25.197 14.382 1.00 25.56 H new ATOM 0 HD23 LEU A 38 20.174 -25.934 13.639 1.00 25.56 H new ATOM 278 N THR A 39 19.263 -29.426 16.215 1.00 27.24 N ATOM 279 CA THR A 39 18.906 -30.229 17.374 1.00 26.51 C ATOM 280 C THR A 39 17.417 -29.963 17.696 1.00 26.37 C ATOM 281 O THR A 39 16.907 -28.881 17.430 1.00 25.78 O ATOM 282 CB THR A 39 19.787 -29.878 18.595 1.00 26.70 C ATOM 283 OG1 THR A 39 19.540 -28.525 19.002 1.00 26.58 O ATOM 284 CG2 THR A 39 21.273 -30.031 18.265 1.00 26.47 C ATOM 0 H THR A 39 19.633 -28.674 16.409 1.00 27.24 H new ATOM 0 HA THR A 39 19.052 -31.167 17.176 1.00 26.51 H new ATOM 0 HB THR A 39 19.559 -30.490 19.312 1.00 26.70 H new ATOM 0 HG1 THR A 39 18.956 -28.184 18.503 1.00 26.58 H new ATOM 0 HG21 THR A 39 21.803 -29.805 19.046 1.00 26.47 H new ATOM 0 HG22 THR A 39 21.454 -30.948 18.006 1.00 26.47 H new ATOM 0 HG23 THR A 39 21.505 -29.437 17.534 1.00 26.47 H new ATOM 285 N GLU A 40 16.725 -30.949 18.252 1.00 26.00 N ATOM 286 CA GLU A 40 15.291 -30.819 18.519 1.00 26.53 C ATOM 287 C GLU A 40 15.062 -29.675 19.476 1.00 26.00 C ATOM 288 O GLU A 40 15.782 -29.576 20.479 1.00 26.51 O ATOM 289 CB GLU A 40 14.674 -32.105 19.137 1.00 26.67 C ATOM 290 CG GLU A 40 13.124 -32.041 19.231 1.00 27.54 C ATOM 291 CD GLU A 40 12.492 -33.253 19.928 1.00 30.94 C ATOM 292 OE1 GLU A 40 13.175 -33.946 20.723 1.00 33.80 O ATOM 293 OE2 GLU A 40 11.286 -33.507 19.701 1.00 32.48 O ATOM 0 H GLU A 40 17.064 -31.704 18.484 1.00 26.00 H new ATOM 0 HA GLU A 40 14.858 -30.660 17.665 1.00 26.53 H new ATOM 0 HB2 GLU A 40 14.930 -32.872 18.601 1.00 26.67 H new ATOM 0 HB3 GLU A 40 15.043 -32.242 20.024 1.00 26.67 H new ATOM 0 HG2 GLU A 40 12.871 -31.236 19.709 1.00 27.54 H new ATOM 0 HG3 GLU A 40 12.757 -31.966 18.336 1.00 27.54 H new ATOM 294 N GLY A 41 14.066 -28.839 19.179 1.00 24.81 N ATOM 295 CA GLY A 41 13.673 -27.759 20.081 1.00 24.74 C ATOM 296 C GLY A 41 13.753 -26.386 19.444 1.00 24.29 C ATOM 297 O GLY A 41 13.848 -26.270 18.223 1.00 24.73 O ATOM 0 H GLY A 41 13.604 -28.882 18.455 1.00 24.81 H new ATOM 0 HA2 GLY A 41 12.765 -27.915 20.386 1.00 24.74 H new ATOM 0 HA3 GLY A 41 14.243 -27.778 20.866 1.00 24.74 H new ATOM 298 N LEU A 42 13.698 -25.349 20.271 1.00 23.45 N ATOM 299 CA LEU A 42 13.666 -23.982 19.796 1.00 23.79 C ATOM 300 C LEU A 42 15.067 -23.478 19.480 1.00 23.81 C ATOM 301 O LEU A 42 15.987 -23.791 20.210 1.00 23.82 O ATOM 302 CB LEU A 42 13.044 -23.069 20.841 1.00 24.05 C ATOM 303 CG LEU A 42 11.559 -23.198 21.157 1.00 24.27 C ATOM 304 CD1 LEU A 42 11.227 -22.183 22.262 1.00 23.22 C ATOM 305 CD2 LEU A 42 10.682 -22.995 19.939 1.00 22.38 C ATOM 0 H LEU A 42 13.678 -25.424 21.128 1.00 23.45 H new ATOM 0 HA LEU A 42 13.131 -23.969 18.987 1.00 23.79 H new ATOM 0 HB2 LEU A 42 13.531 -23.201 21.670 1.00 24.05 H new ATOM 0 HB3 LEU A 42 13.204 -22.154 20.561 1.00 24.05 H new ATOM 0 HG LEU A 42 11.375 -24.102 21.458 1.00 24.27 H new ATOM 0 HD11 LEU A 42 10.285 -22.243 22.484 1.00 23.22 H new ATOM 0 HD12 LEU A 42 11.758 -22.377 23.050 1.00 23.22 H new ATOM 0 HD13 LEU A 42 11.429 -21.287 21.950 1.00 23.22 H new ATOM 0 HD21 LEU A 42 9.750 -23.087 20.192 1.00 22.38 H new ATOM 0 HD22 LEU A 42 10.832 -22.108 19.576 1.00 22.38 H new ATOM 0 HD23 LEU A 42 10.901 -23.660 19.268 1.00 22.38 H new ATOM 306 N HIS A 43 15.203 -22.680 18.416 1.00 24.05 N ATOM 307 CA HIS A 43 16.503 -22.075 18.016 1.00 24.27 C ATOM 308 C HIS A 43 16.337 -20.614 17.638 1.00 23.89 C ATOM 309 O HIS A 43 15.506 -20.288 16.785 1.00 24.79 O ATOM 310 CB HIS A 43 17.118 -22.845 16.846 1.00 24.55 C ATOM 311 CG HIS A 43 17.651 -24.184 17.234 1.00 24.37 C ATOM 312 ND1 HIS A 43 18.970 -24.387 17.561 1.00 28.22 N ATOM 313 CD2 HIS A 43 17.043 -25.388 17.361 1.00 26.25 C ATOM 314 CE1 HIS A 43 19.156 -25.662 17.876 1.00 27.47 C ATOM 315 NE2 HIS A 43 18.002 -26.291 17.764 1.00 25.47 N ATOM 0 H HIS A 43 14.549 -22.468 17.899 1.00 24.05 H new ATOM 0 HA HIS A 43 17.098 -22.129 18.780 1.00 24.27 H new ATOM 0 HB2 HIS A 43 16.448 -22.959 16.154 1.00 24.55 H new ATOM 0 HB3 HIS A 43 17.835 -22.317 16.462 1.00 24.55 H new ATOM 0 HD1 HIS A 43 19.580 -23.781 17.561 1.00 28.22 H new ATOM 0 HD2 HIS A 43 16.145 -25.571 17.205 1.00 26.25 H new ATOM 0 HE1 HIS A 43 19.963 -26.047 18.132 1.00 27.47 H new ATOM 316 N GLY A 44 17.111 -19.738 18.286 1.00 23.32 N ATOM 317 CA GLY A 44 17.073 -18.305 18.017 1.00 22.43 C ATOM 318 C GLY A 44 17.170 -17.970 16.533 1.00 23.09 C ATOM 319 O GLY A 44 18.056 -18.475 15.823 1.00 20.89 O ATOM 0 H GLY A 44 17.674 -19.964 18.896 1.00 23.32 H new ATOM 0 HA2 GLY A 44 16.249 -17.937 18.373 1.00 22.43 H new ATOM 0 HA3 GLY A 44 17.803 -17.874 18.488 1.00 22.43 H new ATOM 320 N PHE A 45 16.259 -17.095 16.070 1.00 23.11 N ATOM 321 CA PHE A 45 16.131 -16.757 14.644 1.00 23.72 C ATOM 322 C PHE A 45 16.216 -15.246 14.510 1.00 25.05 C ATOM 323 O PHE A 45 15.233 -14.543 14.760 1.00 25.05 O ATOM 324 CB PHE A 45 14.778 -17.250 14.120 1.00 23.54 C ATOM 325 CG PHE A 45 14.676 -17.383 12.622 1.00 22.33 C ATOM 326 CD1 PHE A 45 15.751 -17.799 11.855 1.00 22.49 C ATOM 327 CD2 PHE A 45 13.455 -17.186 11.996 1.00 21.45 C ATOM 328 CE1 PHE A 45 15.628 -17.969 10.505 1.00 23.21 C ATOM 329 CE2 PHE A 45 13.326 -17.333 10.641 1.00 23.62 C ATOM 330 CZ PHE A 45 14.423 -17.748 9.891 1.00 24.46 C ATOM 0 H PHE A 45 15.700 -16.683 16.577 1.00 23.11 H new ATOM 0 HA PHE A 45 16.837 -17.180 14.130 1.00 23.72 H new ATOM 0 HB2 PHE A 45 14.588 -18.113 14.520 1.00 23.54 H new ATOM 0 HB3 PHE A 45 14.088 -16.639 14.423 1.00 23.54 H new ATOM 0 HD1 PHE A 45 16.569 -17.965 12.265 1.00 22.49 H new ATOM 0 HD2 PHE A 45 12.712 -16.950 12.504 1.00 21.45 H new ATOM 0 HE1 PHE A 45 16.363 -18.235 10.002 1.00 23.21 H new ATOM 0 HE2 PHE A 45 12.513 -17.157 10.225 1.00 23.62 H new ATOM 0 HZ PHE A 45 14.338 -17.875 8.974 1.00 24.46 H new ATOM 331 N HIS A 46 17.404 -14.753 14.142 1.00 26.24 N ATOM 332 CA HIS A 46 17.677 -13.346 14.171 1.00 26.88 C ATOM 333 C HIS A 46 18.009 -12.791 12.798 1.00 28.75 C ATOM 334 O HIS A 46 18.328 -13.524 11.880 1.00 27.97 O ATOM 335 CB HIS A 46 18.864 -13.064 15.088 1.00 27.20 C ATOM 336 CG HIS A 46 18.592 -13.329 16.533 1.00 25.28 C ATOM 337 ND1 HIS A 46 19.593 -13.347 17.473 1.00 21.05 N ATOM 338 CD2 HIS A 46 17.433 -13.556 17.201 1.00 23.68 C ATOM 339 CE1 HIS A 46 19.068 -13.611 18.658 1.00 23.23 C ATOM 340 NE2 HIS A 46 17.758 -13.726 18.523 1.00 24.61 N ATOM 0 H HIS A 46 18.062 -15.237 13.872 1.00 26.24 H new ATOM 0 HA HIS A 46 16.871 -12.915 14.495 1.00 26.88 H new ATOM 0 HB2 HIS A 46 19.616 -13.608 14.805 1.00 27.20 H new ATOM 0 HB3 HIS A 46 19.129 -12.137 14.983 1.00 27.20 H new ATOM 0 HD2 HIS A 46 16.580 -13.590 16.832 1.00 23.68 H new ATOM 0 HE1 HIS A 46 19.541 -13.701 19.453 1.00 23.23 H new ATOM 0 HE2 HIS A 46 17.201 -13.882 19.159 1.00 24.61 H new ATOM 341 N VAL A 47 17.918 -11.469 12.705 1.00 30.80 N ATOM 342 CA VAL A 47 18.459 -10.698 11.601 1.00 32.24 C ATOM 343 C VAL A 47 19.545 -9.783 12.198 1.00 32.96 C ATOM 344 O VAL A 47 19.229 -8.851 12.927 1.00 31.99 O ATOM 345 CB VAL A 47 17.352 -9.840 10.916 1.00 32.44 C ATOM 346 CG1 VAL A 47 17.953 -8.903 9.877 1.00 32.17 C ATOM 347 CG2 VAL A 47 16.301 -10.724 10.267 1.00 31.72 C ATOM 0 H VAL A 47 17.529 -10.986 13.300 1.00 30.80 H new ATOM 0 HA VAL A 47 18.822 -11.286 10.920 1.00 32.24 H new ATOM 0 HB VAL A 47 16.927 -9.308 11.606 1.00 32.44 H new ATOM 0 HG11 VAL A 47 17.247 -8.381 9.465 1.00 32.17 H new ATOM 0 HG12 VAL A 47 18.587 -8.307 10.306 1.00 32.17 H new ATOM 0 HG13 VAL A 47 18.409 -9.423 9.197 1.00 32.17 H new ATOM 0 HG21 VAL A 47 15.625 -10.169 9.848 1.00 31.72 H new ATOM 0 HG22 VAL A 47 16.720 -11.285 9.595 1.00 31.72 H new ATOM 0 HG23 VAL A 47 15.887 -11.284 10.942 1.00 31.72 H new ATOM 348 N HIS A 48 20.813 -10.078 11.892 1.00 34.77 N ATOM 349 CA HIS A 48 21.950 -9.288 12.398 1.00 36.54 C ATOM 350 C HIS A 48 22.147 -8.058 11.496 1.00 37.51 C ATOM 351 O HIS A 48 21.289 -7.762 10.659 1.00 37.14 O ATOM 352 CB HIS A 48 23.222 -10.156 12.471 1.00 36.55 C ATOM 353 CG HIS A 48 24.309 -9.580 13.338 1.00 38.98 C ATOM 354 ND1 HIS A 48 24.174 -9.415 14.702 1.00 39.56 N ATOM 355 CD2 HIS A 48 25.556 -9.141 13.031 1.00 39.20 C ATOM 356 CE1 HIS A 48 25.282 -8.891 15.193 1.00 39.22 C ATOM 357 NE2 HIS A 48 26.136 -8.717 14.199 1.00 39.57 N ATOM 0 H HIS A 48 21.040 -10.737 11.388 1.00 34.77 H new ATOM 0 HA HIS A 48 21.764 -8.982 13.300 1.00 36.54 H new ATOM 0 HB2 HIS A 48 22.984 -11.034 12.808 1.00 36.55 H new ATOM 0 HB3 HIS A 48 23.569 -10.281 11.574 1.00 36.55 H new ATOM 0 HD2 HIS A 48 25.945 -9.130 12.186 1.00 39.20 H new ATOM 0 HE1 HIS A 48 25.435 -8.680 16.086 1.00 39.22 H new ATOM 0 HE2 HIS A 48 26.928 -8.390 14.273 1.00 39.57 H new ATOM 358 N GLU A 49 23.255 -7.335 11.689 1.00 39.10 N ATOM 359 CA GLU A 49 23.603 -6.162 10.871 1.00 39.80 C ATOM 360 C GLU A 49 24.829 -6.376 9.960 1.00 40.21 C ATOM 361 O GLU A 49 24.731 -6.129 8.751 1.00 40.10 O ATOM 362 CB GLU A 49 23.797 -4.960 11.767 1.00 39.65 C ATOM 363 CG GLU A 49 24.143 -3.681 11.030 1.00 41.80 C ATOM 364 CD GLU A 49 22.934 -2.902 10.542 1.00 43.48 C ATOM 365 OE1 GLU A 49 21.920 -3.537 10.172 1.00 44.31 O ATOM 366 OE2 GLU A 49 23.014 -1.640 10.538 1.00 44.49 O ATOM 0 H GLU A 49 23.831 -7.512 12.303 1.00 39.10 H new ATOM 0 HA GLU A 49 22.859 -6.010 10.267 1.00 39.80 H new ATOM 0 HB2 GLU A 49 22.985 -4.817 12.278 1.00 39.65 H new ATOM 0 HB3 GLU A 49 24.502 -5.155 12.404 1.00 39.65 H new ATOM 0 HG2 GLU A 49 24.667 -3.113 11.616 1.00 41.80 H new ATOM 0 HG3 GLU A 49 24.704 -3.899 10.269 1.00 41.80 H new ATOM 367 N GLU A 50 25.964 -6.812 10.522 1.00 40.72 N ATOM 368 CA GLU A 50 27.152 -7.213 9.716 1.00 41.23 C ATOM 369 C GLU A 50 27.200 -6.540 8.335 1.00 41.32 C ATOM 370 O GLU A 50 27.445 -5.329 8.213 1.00 42.21 O ATOM 371 CB GLU A 50 27.269 -8.772 9.609 1.00 41.44 C ATOM 372 CG GLU A 50 27.494 -9.415 8.174 1.00 42.07 C ATOM 373 CD GLU A 50 28.834 -9.063 7.462 1.00 43.44 C ATOM 374 OE1 GLU A 50 29.887 -8.928 8.130 1.00 43.30 O ATOM 375 OE2 GLU A 50 28.840 -8.935 6.207 1.00 43.32 O ATOM 0 H GLU A 50 26.076 -6.886 11.371 1.00 40.72 H new ATOM 0 HA GLU A 50 27.930 -6.889 10.196 1.00 41.23 H new ATOM 0 HB2 GLU A 50 28.003 -9.053 10.177 1.00 41.44 H new ATOM 0 HB3 GLU A 50 26.459 -9.155 9.981 1.00 41.44 H new ATOM 0 HG2 GLU A 50 27.440 -10.380 8.261 1.00 42.07 H new ATOM 0 HG3 GLU A 50 26.763 -9.140 7.599 1.00 42.07 H new ATOM 376 N VAL A 81 20.907 -6.751 16.334 1.00 38.62 N ATOM 377 CA VAL A 81 19.970 -7.866 16.137 1.00 38.38 C ATOM 378 C VAL A 81 18.537 -7.395 15.963 1.00 38.50 C ATOM 379 O VAL A 81 18.133 -6.381 16.550 1.00 38.61 O ATOM 380 CB VAL A 81 19.956 -8.818 17.341 1.00 38.35 C ATOM 381 CG1 VAL A 81 19.946 -8.022 18.640 1.00 39.03 C ATOM 382 CG2 VAL A 81 18.743 -9.783 17.282 1.00 37.66 C ATOM 0 HA VAL A 81 20.284 -8.313 15.336 1.00 38.38 H new ATOM 0 HB VAL A 81 20.762 -9.356 17.310 1.00 38.35 H new ATOM 0 HG11 VAL A 81 19.937 -8.632 19.394 1.00 39.03 H new ATOM 0 HG12 VAL A 81 20.739 -7.465 18.685 1.00 39.03 H new ATOM 0 HG13 VAL A 81 19.155 -7.461 18.670 1.00 39.03 H new ATOM 0 HG21 VAL A 81 18.760 -10.371 18.053 1.00 37.66 H new ATOM 0 HG22 VAL A 81 17.920 -9.269 17.285 1.00 37.66 H new ATOM 0 HG23 VAL A 81 18.790 -10.313 16.471 1.00 37.66 H new ATOM 383 N GLY A 82 17.790 -8.156 15.154 1.00 38.17 N ATOM 384 CA GLY A 82 16.326 -8.120 15.092 1.00 37.70 C ATOM 385 C GLY A 82 15.844 -9.553 15.303 1.00 37.61 C ATOM 386 O GLY A 82 16.434 -10.519 14.780 1.00 37.92 O ATOM 0 H GLY A 82 18.135 -8.725 14.609 1.00 38.17 H new ATOM 0 HA2 GLY A 82 15.967 -7.532 15.774 1.00 37.70 H new ATOM 0 HA3 GLY A 82 16.026 -7.778 14.235 1.00 37.70 H new ATOM 387 N SER A 83 14.787 -9.703 16.096 1.00 37.11 N ATOM 388 CA SER A 83 14.278 -11.011 16.471 1.00 36.18 C ATOM 389 C SER A 83 13.087 -11.375 15.600 1.00 35.11 C ATOM 390 O SER A 83 12.130 -10.614 15.499 1.00 35.06 O ATOM 391 CB SER A 83 13.870 -11.037 17.943 1.00 36.36 C ATOM 392 OG SER A 83 14.047 -12.340 18.496 1.00 37.16 O ATOM 0 H SER A 83 14.346 -9.045 16.431 1.00 37.11 H new ATOM 0 HA SER A 83 14.985 -11.661 16.337 1.00 36.18 H new ATOM 0 HB2 SER A 83 14.400 -10.395 18.441 1.00 36.36 H new ATOM 0 HB3 SER A 83 12.942 -10.767 18.030 1.00 36.36 H new ATOM 0 HG SER A 83 14.594 -12.303 19.132 1.00 37.16 H new ATOM 393 N LEU A 84 13.170 -12.531 14.948 1.00 33.69 N ATOM 394 CA LEU A 84 11.981 -13.162 14.361 1.00 32.92 C ATOM 395 C LEU A 84 11.514 -14.306 15.292 1.00 31.89 C ATOM 396 O LEU A 84 11.004 -15.334 14.837 1.00 33.32 O ATOM 397 CB LEU A 84 12.294 -13.678 12.948 1.00 32.55 C ATOM 398 CG LEU A 84 12.744 -12.649 11.914 1.00 31.69 C ATOM 399 CD1 LEU A 84 13.280 -13.378 10.680 1.00 31.77 C ATOM 400 CD2 LEU A 84 11.631 -11.710 11.561 1.00 28.43 C ATOM 0 H LEU A 84 13.901 -12.968 14.832 1.00 33.69 H new ATOM 0 HA LEU A 84 11.265 -12.513 14.279 1.00 32.92 H new ATOM 0 HB2 LEU A 84 12.986 -14.354 13.021 1.00 32.55 H new ATOM 0 HB3 LEU A 84 11.501 -14.120 12.607 1.00 32.55 H new ATOM 0 HG LEU A 84 13.455 -12.107 12.291 1.00 31.69 H new ATOM 0 HD11 LEU A 84 13.567 -12.728 10.020 1.00 31.77 H new ATOM 0 HD12 LEU A 84 14.033 -13.935 10.934 1.00 31.77 H new ATOM 0 HD13 LEU A 84 12.580 -13.934 10.303 1.00 31.77 H new ATOM 0 HD21 LEU A 84 11.944 -11.069 10.904 1.00 28.43 H new ATOM 0 HD22 LEU A 84 10.888 -12.213 11.193 1.00 28.43 H new ATOM 0 HD23 LEU A 84 11.339 -11.240 12.358 1.00 28.43 H new ATOM 401 N GLY A 85 11.721 -14.132 16.592 1.00 30.32 N ATOM 402 CA GLY A 85 11.436 -15.167 17.569 1.00 29.31 C ATOM 403 C GLY A 85 12.374 -16.366 17.534 1.00 28.70 C ATOM 404 O GLY A 85 13.606 -16.233 17.643 1.00 27.46 O ATOM 0 H GLY A 85 12.032 -13.406 16.931 1.00 30.32 H new ATOM 0 HA2 GLY A 85 11.470 -14.774 18.455 1.00 29.31 H new ATOM 0 HA3 GLY A 85 10.528 -15.480 17.432 1.00 29.31 H new ATOM 405 N ASN A 86 11.777 -17.548 17.418 1.00 27.52 N ATOM 406 CA ASN A 86 12.519 -18.781 17.350 1.00 26.94 C ATOM 407 C ASN A 86 11.946 -19.581 16.219 1.00 27.55 C ATOM 408 O ASN A 86 10.763 -19.388 15.850 1.00 27.66 O ATOM 409 CB ASN A 86 12.317 -19.581 18.629 1.00 26.80 C ATOM 410 CG ASN A 86 13.165 -19.097 19.777 1.00 24.58 C ATOM 411 OD1 ASN A 86 14.299 -19.549 19.943 1.00 26.84 O ATOM 412 ND2 ASN A 86 12.610 -18.234 20.605 1.00 18.91 N ATOM 0 H ASN A 86 10.924 -17.649 17.377 1.00 27.52 H new ATOM 0 HA ASN A 86 13.463 -18.595 17.228 1.00 26.94 H new ATOM 0 HB2 ASN A 86 11.382 -19.538 18.885 1.00 26.80 H new ATOM 0 HB3 ASN A 86 12.521 -20.513 18.455 1.00 26.80 H new ATOM 0 HD21 ASN A 86 13.043 -17.963 21.297 1.00 18.91 H new ATOM 0 HD22 ASN A 86 11.815 -17.942 20.453 1.00 18.91 H new ATOM 413 N VAL A 87 12.751 -20.500 15.699 1.00 26.75 N ATOM 414 CA VAL A 87 12.207 -21.606 14.923 1.00 26.58 C ATOM 415 C VAL A 87 12.314 -22.885 15.735 1.00 27.08 C ATOM 416 O VAL A 87 13.161 -22.991 16.623 1.00 27.30 O ATOM 417 CB VAL A 87 12.878 -21.748 13.586 1.00 25.98 C ATOM 418 CG1 VAL A 87 12.533 -20.546 12.744 1.00 26.54 C ATOM 419 CG2 VAL A 87 14.408 -21.875 13.757 1.00 27.99 C ATOM 0 H VAL A 87 13.607 -20.502 15.783 1.00 26.75 H new ATOM 0 HA VAL A 87 11.273 -21.420 14.737 1.00 26.58 H new ATOM 0 HB VAL A 87 12.564 -22.554 13.146 1.00 25.98 H new ATOM 0 HG11 VAL A 87 12.960 -20.625 11.877 1.00 26.54 H new ATOM 0 HG12 VAL A 87 11.571 -20.498 12.627 1.00 26.54 H new ATOM 0 HG13 VAL A 87 12.845 -19.741 13.186 1.00 26.54 H new ATOM 0 HG21 VAL A 87 14.825 -21.966 12.886 1.00 27.99 H new ATOM 0 HG22 VAL A 87 14.751 -21.082 14.198 1.00 27.99 H new ATOM 0 HG23 VAL A 87 14.610 -22.657 14.294 1.00 27.99 H new ATOM 420 N THR A 88 11.437 -23.841 15.429 1.00 27.56 N ATOM 421 CA THR A 88 11.303 -25.070 16.173 1.00 28.24 C ATOM 422 C THR A 88 11.695 -26.276 15.326 1.00 28.52 C ATOM 423 O THR A 88 11.047 -26.572 14.332 1.00 27.94 O ATOM 424 CB THR A 88 9.844 -25.276 16.623 1.00 28.73 C ATOM 425 OG1 THR A 88 9.326 -24.049 17.177 1.00 28.77 O ATOM 426 CG2 THR A 88 9.754 -26.465 17.645 1.00 27.67 C ATOM 0 H THR A 88 10.894 -23.782 14.765 1.00 27.56 H new ATOM 0 HA THR A 88 11.891 -24.998 16.941 1.00 28.24 H new ATOM 0 HB THR A 88 9.297 -25.510 15.857 1.00 28.73 H new ATOM 0 HG1 THR A 88 8.530 -24.165 17.420 1.00 28.77 H new ATOM 0 HG21 THR A 88 8.832 -26.585 17.921 1.00 27.67 H new ATOM 0 HG22 THR A 88 10.074 -27.278 17.224 1.00 27.67 H new ATOM 0 HG23 THR A 88 10.300 -26.267 18.422 1.00 27.67 H new ATOM 427 N ALA A 89 12.760 -26.960 15.733 1.00 28.79 N ATOM 428 CA ALA A 89 13.206 -28.166 15.055 1.00 28.92 C ATOM 429 C ALA A 89 12.469 -29.380 15.634 1.00 29.67 C ATOM 430 O ALA A 89 12.164 -29.431 16.843 1.00 29.31 O ATOM 431 CB ALA A 89 14.700 -28.328 15.189 1.00 28.38 C ATOM 0 H ALA A 89 13.242 -26.736 16.409 1.00 28.79 H new ATOM 0 HA ALA A 89 13.000 -28.096 14.110 1.00 28.92 H new ATOM 0 HB1 ALA A 89 14.980 -29.136 14.732 1.00 28.38 H new ATOM 0 HB2 ALA A 89 15.145 -27.562 14.794 1.00 28.38 H new ATOM 0 HB3 ALA A 89 14.936 -28.390 16.128 1.00 28.38 H new ATOM 432 N ASP A 90 12.182 -30.336 14.749 1.00 30.12 N ATOM 433 CA ASP A 90 11.494 -31.566 15.089 1.00 30.63 C ATOM 434 C ASP A 90 12.506 -32.635 15.483 1.00 30.84 C ATOM 435 O ASP A 90 13.697 -32.346 15.587 1.00 30.66 O ATOM 436 CB ASP A 90 10.655 -32.042 13.888 1.00 30.86 C ATOM 437 CG ASP A 90 11.493 -32.698 12.781 1.00 31.41 C ATOM 438 OD1 ASP A 90 12.742 -32.609 12.799 1.00 32.93 O ATOM 439 OD2 ASP A 90 10.884 -33.323 11.882 1.00 31.92 O ATOM 0 H ASP A 90 12.390 -30.279 13.916 1.00 30.12 H new ATOM 0 HA ASP A 90 10.903 -31.405 15.841 1.00 30.63 H new ATOM 0 HB2 ASP A 90 9.989 -32.675 14.198 1.00 30.86 H new ATOM 0 HB3 ASP A 90 10.176 -31.285 13.516 1.00 30.86 H new ATOM 440 N LYS A 91 12.031 -33.873 15.649 1.00 30.98 N ATOM 441 CA LYS A 91 12.876 -34.976 16.075 1.00 31.19 C ATOM 442 C LYS A 91 14.078 -35.276 15.180 1.00 31.12 C ATOM 443 O LYS A 91 15.131 -35.635 15.703 1.00 31.27 O ATOM 444 CB LYS A 91 12.059 -36.265 16.277 1.00 31.62 C ATOM 445 CG LYS A 91 11.439 -36.406 17.677 1.00 32.53 C ATOM 446 CD LYS A 91 12.489 -36.650 18.772 1.00 33.94 C ATOM 447 CE LYS A 91 11.850 -36.845 20.161 1.00 34.26 C ATOM 448 NZ LYS A 91 12.798 -36.523 21.278 1.00 33.76 N ATOM 0 H LYS A 91 11.210 -34.090 15.516 1.00 30.98 H new ATOM 0 HA LYS A 91 13.243 -34.666 16.918 1.00 31.19 H new ATOM 0 HB2 LYS A 91 11.350 -36.293 15.616 1.00 31.62 H new ATOM 0 HB3 LYS A 91 12.633 -37.029 16.110 1.00 31.62 H new ATOM 0 HG2 LYS A 91 10.939 -35.602 17.887 1.00 32.53 H new ATOM 0 HG3 LYS A 91 10.805 -37.140 17.673 1.00 32.53 H new ATOM 0 HD2 LYS A 91 13.013 -37.435 18.546 1.00 33.94 H new ATOM 0 HD3 LYS A 91 13.102 -35.899 18.803 1.00 33.94 H new ATOM 0 HE2 LYS A 91 11.064 -36.281 20.235 1.00 34.26 H new ATOM 0 HE3 LYS A 91 11.550 -37.763 20.250 1.00 34.26 H new ATOM 0 HZ1 LYS A 91 12.360 -36.536 22.053 1.00 33.76 H new ATOM 0 HZ2 LYS A 91 13.451 -37.127 21.297 1.00 33.76 H new ATOM 0 HZ3 LYS A 91 13.147 -35.714 21.148 1.00 33.76 H new ATOM 449 N ASP A 92 13.949 -35.151 13.860 1.00 30.76 N ATOM 450 CA ASP A 92 15.094 -35.445 12.985 1.00 30.87 C ATOM 451 C ASP A 92 15.743 -34.174 12.396 1.00 30.61 C ATOM 452 O ASP A 92 16.418 -34.220 11.365 1.00 30.52 O ATOM 453 CB ASP A 92 14.732 -36.484 11.914 1.00 31.23 C ATOM 454 CG ASP A 92 13.430 -36.165 11.209 1.00 32.24 C ATOM 455 OD1 ASP A 92 13.351 -35.069 10.605 1.00 33.38 O ATOM 456 OD2 ASP A 92 12.489 -36.995 11.290 1.00 31.59 O ATOM 0 H ASP A 92 13.231 -34.905 13.456 1.00 30.76 H new ATOM 0 HA ASP A 92 15.779 -35.845 13.543 1.00 30.87 H new ATOM 0 HB2 ASP A 92 15.447 -36.532 11.260 1.00 31.23 H new ATOM 0 HB3 ASP A 92 14.666 -37.359 12.327 1.00 31.23 H new ATOM 457 N GLY A 93 15.555 -33.055 13.087 1.00 30.12 N ATOM 458 CA GLY A 93 16.353 -31.852 12.849 1.00 30.11 C ATOM 459 C GLY A 93 15.777 -30.833 11.885 1.00 29.91 C ATOM 460 O GLY A 93 16.470 -29.881 11.490 1.00 29.84 O ATOM 0 H GLY A 93 14.964 -32.969 13.706 1.00 30.12 H new ATOM 0 HA2 GLY A 93 16.501 -31.413 13.701 1.00 30.11 H new ATOM 0 HA3 GLY A 93 17.222 -32.126 12.517 1.00 30.11 H new ATOM 461 N VAL A 94 14.504 -30.988 11.532 1.00 29.78 N ATOM 462 CA VAL A 94 13.890 -30.117 10.521 1.00 29.24 C ATOM 463 C VAL A 94 12.904 -29.148 11.131 1.00 28.79 C ATOM 464 O VAL A 94 12.006 -29.539 11.879 1.00 27.82 O ATOM 465 CB VAL A 94 13.189 -30.926 9.406 1.00 29.59 C ATOM 466 CG1 VAL A 94 12.559 -29.963 8.350 1.00 28.01 C ATOM 467 CG2 VAL A 94 14.200 -31.895 8.783 1.00 28.94 C ATOM 0 H VAL A 94 13.979 -31.585 11.860 1.00 29.78 H new ATOM 0 HA VAL A 94 14.620 -29.613 10.128 1.00 29.24 H new ATOM 0 HB VAL A 94 12.460 -31.447 9.777 1.00 29.59 H new ATOM 0 HG11 VAL A 94 12.123 -30.483 7.657 1.00 28.01 H new ATOM 0 HG12 VAL A 94 11.907 -29.390 8.783 1.00 28.01 H new ATOM 0 HG13 VAL A 94 13.256 -29.417 7.954 1.00 28.01 H new ATOM 0 HG21 VAL A 94 13.768 -32.407 8.082 1.00 28.94 H new ATOM 0 HG22 VAL A 94 14.940 -31.393 8.407 1.00 28.94 H new ATOM 0 HG23 VAL A 94 14.533 -32.499 9.465 1.00 28.94 H new ATOM 468 N ALA A 95 13.086 -27.872 10.786 1.00 28.60 N ATOM 469 CA ALA A 95 12.257 -26.801 11.303 1.00 28.17 C ATOM 470 C ALA A 95 11.567 -26.149 10.133 1.00 27.96 C ATOM 471 O ALA A 95 12.229 -25.563 9.267 1.00 28.85 O ATOM 472 CB ALA A 95 13.115 -25.789 12.042 1.00 27.47 C ATOM 0 H ALA A 95 13.699 -27.609 10.242 1.00 28.60 H new ATOM 0 HA ALA A 95 11.601 -27.149 11.927 1.00 28.17 H new ATOM 0 HB1 ALA A 95 12.553 -25.076 12.384 1.00 27.47 H new ATOM 0 HB2 ALA A 95 13.568 -26.226 12.780 1.00 27.47 H new ATOM 0 HB3 ALA A 95 13.773 -25.417 11.434 1.00 27.47 H new ATOM 473 N ASP A 96 10.246 -26.248 10.087 1.00 28.03 N ATOM 474 CA ASP A 96 9.460 -25.547 9.060 1.00 27.87 C ATOM 475 C ASP A 96 9.114 -24.200 9.607 1.00 27.55 C ATOM 476 O ASP A 96 8.613 -24.085 10.727 1.00 28.15 O ATOM 477 CB ASP A 96 8.189 -26.293 8.694 1.00 27.32 C ATOM 478 CG ASP A 96 8.474 -27.633 8.088 1.00 29.39 C ATOM 479 OD1 ASP A 96 9.666 -27.909 7.788 1.00 27.91 O ATOM 480 OD2 ASP A 96 7.506 -28.425 7.902 1.00 32.67 O ATOM 0 H ASP A 96 9.778 -26.714 10.638 1.00 28.03 H new ATOM 0 HA ASP A 96 9.987 -25.481 8.248 1.00 27.87 H new ATOM 0 HB2 ASP A 96 7.644 -26.408 9.488 1.00 27.32 H new ATOM 0 HB3 ASP A 96 7.672 -25.761 8.069 1.00 27.32 H new ATOM 481 N VAL A 97 9.394 -23.191 8.810 1.00 27.92 N ATOM 482 CA VAL A 97 9.244 -21.804 9.193 1.00 28.73 C ATOM 483 C VAL A 97 8.090 -21.176 8.399 1.00 28.98 C ATOM 484 O VAL A 97 8.088 -21.162 7.163 1.00 28.58 O ATOM 485 CB VAL A 97 10.544 -21.037 8.899 1.00 28.57 C ATOM 486 CG1 VAL A 97 10.477 -19.659 9.538 1.00 30.53 C ATOM 487 CG2 VAL A 97 11.750 -21.842 9.432 1.00 29.36 C ATOM 0 H VAL A 97 9.685 -23.296 8.008 1.00 27.92 H new ATOM 0 HA VAL A 97 9.051 -21.754 10.142 1.00 28.73 H new ATOM 0 HB VAL A 97 10.653 -20.923 7.942 1.00 28.57 H new ATOM 0 HG11 VAL A 97 11.297 -19.176 9.352 1.00 30.53 H new ATOM 0 HG12 VAL A 97 9.724 -19.169 9.173 1.00 30.53 H new ATOM 0 HG13 VAL A 97 10.367 -19.752 10.497 1.00 30.53 H new ATOM 0 HG21 VAL A 97 12.570 -21.358 9.246 1.00 29.36 H new ATOM 0 HG22 VAL A 97 11.658 -21.967 10.390 1.00 29.36 H new ATOM 0 HG23 VAL A 97 11.780 -22.708 8.995 1.00 29.36 H new ATOM 488 N SER A 98 7.068 -20.724 9.106 1.00 29.53 N ATOM 489 CA SER A 98 6.044 -19.933 8.492 1.00 30.32 C ATOM 490 C SER A 98 5.715 -18.835 9.487 1.00 31.48 C ATOM 491 O SER A 98 5.265 -19.105 10.589 1.00 31.93 O ATOM 492 CB SER A 98 4.841 -20.785 8.178 1.00 30.81 C ATOM 493 OG SER A 98 3.754 -19.941 7.832 1.00 32.27 O ATOM 0 H SER A 98 6.956 -20.870 9.946 1.00 29.53 H new ATOM 0 HA SER A 98 6.333 -19.553 7.648 1.00 30.32 H new ATOM 0 HB2 SER A 98 5.041 -21.390 7.447 1.00 30.81 H new ATOM 0 HB3 SER A 98 4.609 -21.333 8.944 1.00 30.81 H new ATOM 0 HG SER A 98 4.036 -19.293 7.378 1.00 32.27 H new ATOM 494 N ILE A 99 5.972 -17.602 9.103 1.00 32.35 N ATOM 495 CA ILE A 99 5.961 -16.476 10.020 1.00 33.94 C ATOM 496 C ILE A 99 5.355 -15.290 9.277 1.00 34.56 C ATOM 497 O ILE A 99 5.445 -15.196 8.046 1.00 33.86 O ATOM 498 CB ILE A 99 7.406 -16.131 10.449 1.00 34.16 C ATOM 499 CG1 ILE A 99 7.969 -17.165 11.424 1.00 34.50 C ATOM 500 CG2 ILE A 99 7.510 -14.738 11.065 1.00 36.26 C ATOM 501 CD1 ILE A 99 9.517 -16.987 11.661 1.00 34.74 C ATOM 0 H ILE A 99 6.161 -17.389 8.292 1.00 32.35 H new ATOM 0 HA ILE A 99 5.447 -16.689 10.814 1.00 33.94 H new ATOM 0 HB ILE A 99 7.936 -16.145 9.637 1.00 34.16 H new ATOM 0 HG12 ILE A 99 7.504 -17.093 12.272 1.00 34.50 H new ATOM 0 HG13 ILE A 99 7.797 -18.056 11.081 1.00 34.50 H new ATOM 0 HG21 ILE A 99 8.430 -14.564 11.319 1.00 36.26 H new ATOM 0 HG22 ILE A 99 7.223 -14.075 10.418 1.00 36.26 H new ATOM 0 HG23 ILE A 99 6.944 -14.688 11.851 1.00 36.26 H new ATOM 0 HD11 ILE A 99 9.829 -17.662 12.284 1.00 34.74 H new ATOM 0 HD12 ILE A 99 9.987 -17.084 10.818 1.00 34.74 H new ATOM 0 HD13 ILE A 99 9.689 -16.105 12.027 1.00 34.74 H new ATOM 502 N GLU A 100 4.706 -14.406 10.018 1.00 35.86 N ATOM 503 CA GLU A 100 4.239 -13.129 9.470 1.00 36.66 C ATOM 504 C GLU A 100 4.631 -12.033 10.459 1.00 36.43 C ATOM 505 O GLU A 100 4.166 -12.049 11.597 1.00 37.09 O ATOM 506 CB GLU A 100 2.722 -13.174 9.231 1.00 37.42 C ATOM 507 CG GLU A 100 2.092 -11.831 8.865 1.00 39.61 C ATOM 508 CD GLU A 100 1.287 -11.885 7.576 1.00 44.40 C ATOM 509 OE1 GLU A 100 0.039 -12.042 7.654 1.00 47.09 O ATOM 510 OE2 GLU A 100 1.903 -11.765 6.481 1.00 47.32 O ATOM 0 H GLU A 100 4.521 -14.522 10.850 1.00 35.86 H new ATOM 0 HA GLU A 100 4.649 -12.947 8.610 1.00 36.66 H new ATOM 0 HB2 GLU A 100 2.538 -13.808 8.520 1.00 37.42 H new ATOM 0 HB3 GLU A 100 2.291 -13.512 10.031 1.00 37.42 H new ATOM 0 HG2 GLU A 100 1.515 -11.542 9.589 1.00 39.61 H new ATOM 0 HG3 GLU A 100 2.791 -11.165 8.776 1.00 39.61 H new ATOM 511 N ASP A 101 5.481 -11.103 10.024 1.00 35.91 N ATOM 512 CA ASP A 101 6.148 -10.145 10.901 1.00 35.82 C ATOM 513 C ASP A 101 5.933 -8.717 10.354 1.00 35.42 C ATOM 514 O ASP A 101 6.387 -8.392 9.240 1.00 34.68 O ATOM 515 CB ASP A 101 7.647 -10.478 10.942 1.00 36.68 C ATOM 516 CG ASP A 101 8.389 -9.860 12.163 1.00 39.45 C ATOM 517 OD1 ASP A 101 8.038 -10.185 13.325 1.00 44.03 O ATOM 518 OD2 ASP A 101 9.359 -9.084 11.965 1.00 40.78 O ATOM 0 H ASP A 101 5.689 -11.011 9.195 1.00 35.91 H new ATOM 0 HA ASP A 101 5.781 -10.195 11.798 1.00 35.82 H new ATOM 0 HB2 ASP A 101 7.756 -11.442 10.960 1.00 36.68 H new ATOM 0 HB3 ASP A 101 8.064 -10.161 10.125 1.00 36.68 H new ATOM 519 N SER A 102 5.237 -7.881 11.125 1.00 34.01 N ATOM 520 CA SER A 102 4.949 -6.505 10.728 1.00 33.59 C ATOM 521 C SER A 102 5.999 -5.504 11.256 1.00 32.83 C ATOM 522 O SER A 102 5.841 -4.286 11.100 1.00 32.39 O ATOM 523 CB SER A 102 3.566 -6.103 11.238 1.00 33.84 C ATOM 524 OG SER A 102 2.669 -7.195 11.193 1.00 35.35 O ATOM 0 H SER A 102 4.919 -8.098 11.894 1.00 34.01 H new ATOM 0 HA SER A 102 4.978 -6.474 9.759 1.00 33.59 H new ATOM 0 HB2 SER A 102 3.636 -5.776 12.148 1.00 33.84 H new ATOM 0 HB3 SER A 102 3.219 -5.374 10.701 1.00 33.84 H new ATOM 0 HG SER A 102 1.917 -6.952 11.479 1.00 35.35 H new ATOM 525 N VAL A 103 7.055 -6.019 11.891 1.00 31.88 N ATOM 526 CA VAL A 103 8.146 -5.171 12.382 1.00 31.30 C ATOM 527 C VAL A 103 9.191 -5.026 11.276 1.00 30.05 C ATOM 528 O VAL A 103 9.498 -3.919 10.891 1.00 30.17 O ATOM 529 CB VAL A 103 8.801 -5.714 13.680 1.00 31.23 C ATOM 530 CG1 VAL A 103 9.827 -4.704 14.208 1.00 31.87 C ATOM 531 CG2 VAL A 103 7.728 -5.997 14.752 1.00 31.25 C ATOM 0 H VAL A 103 7.159 -6.858 12.048 1.00 31.88 H new ATOM 0 HA VAL A 103 7.771 -4.307 12.612 1.00 31.30 H new ATOM 0 HB VAL A 103 9.254 -6.547 13.475 1.00 31.23 H new ATOM 0 HG11 VAL A 103 10.233 -5.049 15.019 1.00 31.87 H new ATOM 0 HG12 VAL A 103 10.514 -4.561 13.539 1.00 31.87 H new ATOM 0 HG13 VAL A 103 9.384 -3.863 14.401 1.00 31.87 H new ATOM 0 HG21 VAL A 103 8.154 -6.335 15.555 1.00 31.25 H new ATOM 0 HG22 VAL A 103 7.253 -5.177 14.959 1.00 31.25 H new ATOM 0 HG23 VAL A 103 7.101 -6.657 14.417 1.00 31.25 H new ATOM 532 N ILE A 104 9.711 -6.145 10.765 1.00 28.64 N ATOM 533 CA ILE A 104 10.655 -6.124 9.645 1.00 27.40 C ATOM 534 C ILE A 104 10.016 -5.652 8.341 1.00 26.47 C ATOM 535 O ILE A 104 8.797 -5.792 8.136 1.00 26.28 O ATOM 536 CB ILE A 104 11.296 -7.488 9.379 1.00 27.42 C ATOM 537 CG1 ILE A 104 10.220 -8.539 9.026 1.00 27.32 C ATOM 538 CG2 ILE A 104 12.085 -7.912 10.581 1.00 27.44 C ATOM 539 CD1 ILE A 104 10.753 -9.773 8.415 1.00 24.24 C ATOM 0 H ILE A 104 9.527 -6.933 11.056 1.00 28.64 H new ATOM 0 HA ILE A 104 11.337 -5.493 9.924 1.00 27.40 H new ATOM 0 HB ILE A 104 11.895 -7.415 8.619 1.00 27.42 H new ATOM 0 HG12 ILE A 104 9.735 -8.773 9.833 1.00 27.32 H new ATOM 0 HG13 ILE A 104 9.580 -8.139 8.416 1.00 27.32 H new ATOM 0 HG21 ILE A 104 12.492 -8.777 10.413 1.00 27.44 H new ATOM 0 HG22 ILE A 104 12.779 -7.258 10.760 1.00 27.44 H new ATOM 0 HG23 ILE A 104 11.496 -7.976 11.349 1.00 27.44 H new ATOM 0 HD11 ILE A 104 10.022 -10.381 8.223 1.00 24.24 H new ATOM 0 HD12 ILE A 104 11.215 -9.553 7.591 1.00 24.24 H new ATOM 0 HD13 ILE A 104 11.372 -10.197 9.029 1.00 24.24 H new ATOM 540 N SER A 105 10.865 -5.090 7.477 1.00 24.26 N ATOM 541 CA SER A 105 10.461 -4.589 6.188 1.00 22.93 C ATOM 542 C SER A 105 11.615 -4.854 5.249 1.00 22.35 C ATOM 543 O SER A 105 12.738 -4.965 5.695 1.00 21.78 O ATOM 544 CB SER A 105 10.177 -3.061 6.259 1.00 23.24 C ATOM 545 OG SER A 105 9.612 -2.587 5.050 1.00 20.64 O ATOM 0 H SER A 105 11.704 -4.993 7.638 1.00 24.26 H new ATOM 0 HA SER A 105 9.647 -5.023 5.887 1.00 22.93 H new ATOM 0 HB2 SER A 105 9.573 -2.876 6.995 1.00 23.24 H new ATOM 0 HB3 SER A 105 11.002 -2.585 6.442 1.00 23.24 H new ATOM 0 HG SER A 105 10.147 -2.056 4.680 1.00 20.64 H new ATOM 546 N LEU A 106 11.326 -4.945 3.953 1.00 22.03 N ATOM 547 CA LEU A 106 12.350 -5.144 2.932 1.00 22.03 C ATOM 548 C LEU A 106 12.743 -3.812 2.281 1.00 22.40 C ATOM 549 O LEU A 106 13.757 -3.760 1.588 1.00 21.97 O ATOM 550 CB LEU A 106 11.873 -6.114 1.853 1.00 21.74 C ATOM 551 CG LEU A 106 11.419 -7.484 2.352 1.00 21.59 C ATOM 552 CD1 LEU A 106 10.852 -8.328 1.183 1.00 22.00 C ATOM 553 CD2 LEU A 106 12.560 -8.208 3.063 1.00 20.43 C ATOM 0 H LEU A 106 10.526 -4.893 3.640 1.00 22.03 H new ATOM 0 HA LEU A 106 13.126 -5.523 3.374 1.00 22.03 H new ATOM 0 HB2 LEU A 106 11.138 -5.702 1.373 1.00 21.74 H new ATOM 0 HB3 LEU A 106 12.592 -6.242 1.215 1.00 21.74 H new ATOM 0 HG LEU A 106 10.707 -7.356 2.998 1.00 21.59 H new ATOM 0 HD11 LEU A 106 10.569 -9.194 1.516 1.00 22.00 H new ATOM 0 HD12 LEU A 106 10.093 -7.869 0.791 1.00 22.00 H new ATOM 0 HD13 LEU A 106 11.539 -8.451 0.509 1.00 22.00 H new ATOM 0 HD21 LEU A 106 12.251 -9.074 3.372 1.00 20.43 H new ATOM 0 HD22 LEU A 106 13.300 -8.329 2.448 1.00 20.43 H new ATOM 0 HD23 LEU A 106 12.855 -7.681 3.822 1.00 20.43 H new ATOM 554 N SER A 107 11.951 -2.758 2.522 1.00 22.63 N ATOM 555 CA SER A 107 12.251 -1.404 2.043 1.00 23.26 C ATOM 556 C SER A 107 12.295 -0.404 3.193 1.00 23.13 C ATOM 557 O SER A 107 12.129 -0.771 4.353 1.00 22.87 O ATOM 558 CB SER A 107 11.228 -0.973 0.982 1.00 23.93 C ATOM 559 OG SER A 107 9.984 -1.653 1.159 1.00 25.40 O ATOM 0 H SER A 107 11.220 -2.812 2.972 1.00 22.63 H new ATOM 0 HA SER A 107 13.131 -1.418 1.635 1.00 23.26 H new ATOM 0 HB2 SER A 107 11.086 -0.015 1.036 1.00 23.93 H new ATOM 0 HB3 SER A 107 11.578 -1.159 0.097 1.00 23.93 H new ATOM 0 HG SER A 107 9.353 -1.149 0.926 1.00 25.40 H new ATOM 560 N GLY A 108 12.541 0.862 2.872 1.00 23.05 N ATOM 561 CA GLY A 108 12.575 1.912 3.887 1.00 22.93 C ATOM 562 C GLY A 108 13.901 1.967 4.632 1.00 22.89 C ATOM 563 O GLY A 108 14.806 1.192 4.341 1.00 22.55 O ATOM 0 H GLY A 108 12.691 1.135 2.071 1.00 23.05 H new ATOM 0 HA2 GLY A 108 12.410 2.770 3.465 1.00 22.93 H new ATOM 0 HA3 GLY A 108 11.857 1.765 4.523 1.00 22.93 H new ATOM 564 N ASP A 109 14.009 2.878 5.607 1.00 23.32 N ATOM 565 CA ASP A 109 15.306 3.175 6.254 1.00 23.24 C ATOM 566 C ASP A 109 15.850 1.957 7.018 1.00 22.93 C ATOM 567 O ASP A 109 17.054 1.791 7.143 1.00 22.46 O ATOM 568 CB ASP A 109 15.225 4.432 7.152 1.00 23.56 C ATOM 569 CG ASP A 109 14.809 5.684 6.376 1.00 24.21 C ATOM 570 OD1 ASP A 109 15.106 6.842 6.796 1.00 27.24 O ATOM 571 OD2 ASP A 109 14.171 5.502 5.322 1.00 25.76 O ATOM 0 H ASP A 109 13.348 3.336 5.911 1.00 23.32 H new ATOM 0 HA ASP A 109 15.940 3.374 5.548 1.00 23.24 H new ATOM 0 HB2 ASP A 109 14.590 4.273 7.868 1.00 23.56 H new ATOM 0 HB3 ASP A 109 16.088 4.585 7.567 1.00 23.56 H new ATOM 572 N HIS A 110 14.969 1.074 7.465 1.00 22.75 N ATOM 573 CA HIS A 110 15.405 -0.089 8.198 1.00 23.10 C ATOM 574 C HIS A 110 15.028 -1.335 7.458 1.00 23.21 C ATOM 575 O HIS A 110 14.465 -2.261 8.034 1.00 23.94 O ATOM 576 CB HIS A 110 14.822 -0.068 9.610 1.00 23.17 C ATOM 577 CG HIS A 110 15.163 1.176 10.364 1.00 23.45 C ATOM 578 ND1 HIS A 110 16.389 1.364 10.964 1.00 24.16 N ATOM 579 CD2 HIS A 110 14.461 2.313 10.572 1.00 23.47 C ATOM 580 CE1 HIS A 110 16.419 2.558 11.528 1.00 25.46 C ATOM 581 NE2 HIS A 110 15.261 3.154 11.307 1.00 24.47 N ATOM 0 H HIS A 110 14.119 1.134 7.352 1.00 22.75 H new ATOM 0 HA HIS A 110 16.372 -0.077 8.279 1.00 23.10 H new ATOM 0 HB2 HIS A 110 13.857 -0.154 9.557 1.00 23.17 H new ATOM 0 HB3 HIS A 110 15.149 -0.838 10.101 1.00 23.17 H new ATOM 0 HD1 HIS A 110 17.033 0.794 10.970 1.00 24.16 H new ATOM 0 HD2 HIS A 110 13.599 2.492 10.274 1.00 23.47 H new ATOM 0 HE1 HIS A 110 17.134 2.918 12.001 1.00 25.46 H new ATOM 582 N ALA A 111 15.371 -1.364 6.176 1.00 23.10 N ATOM 583 CA ALA A 111 15.135 -2.536 5.351 1.00 23.33 C ATOM 584 C ALA A 111 16.092 -3.681 5.742 1.00 23.31 C ATOM 585 O ALA A 111 17.261 -3.433 6.008 1.00 22.89 O ATOM 586 CB ALA A 111 15.343 -2.162 3.917 1.00 23.12 C ATOM 0 H ALA A 111 15.745 -0.708 5.764 1.00 23.10 H new ATOM 0 HA ALA A 111 14.226 -2.846 5.486 1.00 23.33 H new ATOM 0 HB1 ALA A 111 15.188 -2.937 3.355 1.00 23.12 H new ATOM 0 HB2 ALA A 111 14.723 -1.457 3.673 1.00 23.12 H new ATOM 0 HB3 ALA A 111 16.253 -1.849 3.793 1.00 23.12 H new ATOM 587 N ILE A 112 15.623 -4.927 5.730 1.00 23.56 N ATOM 588 CA ILE A 112 16.507 -6.071 6.045 1.00 24.03 C ATOM 589 C ILE A 112 17.314 -6.632 4.848 1.00 23.87 C ATOM 590 O ILE A 112 18.127 -7.518 5.030 1.00 23.63 O ATOM 591 CB ILE A 112 15.760 -7.213 6.772 1.00 24.04 C ATOM 592 CG1 ILE A 112 14.678 -7.836 5.896 1.00 26.70 C ATOM 593 CG2 ILE A 112 15.134 -6.710 8.072 1.00 24.12 C ATOM 594 CD1 ILE A 112 14.005 -9.095 6.555 1.00 28.90 C ATOM 0 H ILE A 112 14.810 -5.139 5.546 1.00 23.56 H new ATOM 0 HA ILE A 112 17.162 -5.687 6.649 1.00 24.03 H new ATOM 0 HB ILE A 112 16.419 -7.896 6.973 1.00 24.04 H new ATOM 0 HG12 ILE A 112 13.997 -7.171 5.710 1.00 26.70 H new ATOM 0 HG13 ILE A 112 15.065 -8.091 5.044 1.00 26.70 H new ATOM 0 HG21 ILE A 112 14.671 -7.440 8.512 1.00 24.12 H new ATOM 0 HG22 ILE A 112 15.830 -6.370 8.656 1.00 24.12 H new ATOM 0 HG23 ILE A 112 14.503 -6.000 7.874 1.00 24.12 H new ATOM 0 HD11 ILE A 112 13.328 -9.450 5.958 1.00 28.90 H new ATOM 0 HD12 ILE A 112 14.678 -9.774 6.719 1.00 28.90 H new ATOM 0 HD13 ILE A 112 13.593 -8.839 7.395 1.00 28.90 H new ATOM 595 N ILE A 113 17.088 -6.132 3.633 1.00 24.00 N ATOM 596 CA ILE A 113 17.884 -6.573 2.474 1.00 23.95 C ATOM 597 C ILE A 113 19.325 -6.159 2.659 1.00 24.80 C ATOM 598 O ILE A 113 19.614 -4.984 2.945 1.00 25.08 O ATOM 599 CB ILE A 113 17.397 -5.980 1.161 1.00 23.76 C ATOM 600 CG1 ILE A 113 15.967 -6.438 0.887 1.00 23.57 C ATOM 601 CG2 ILE A 113 18.331 -6.367 0.004 1.00 21.83 C ATOM 602 CD1 ILE A 113 15.818 -7.896 0.803 1.00 24.43 C ATOM 0 H ILE A 113 16.487 -5.543 3.455 1.00 24.00 H new ATOM 0 HA ILE A 113 17.790 -7.537 2.428 1.00 23.95 H new ATOM 0 HB ILE A 113 17.406 -5.013 1.232 1.00 23.76 H new ATOM 0 HG12 ILE A 113 15.388 -6.102 1.589 1.00 23.57 H new ATOM 0 HG13 ILE A 113 15.663 -6.042 0.055 1.00 23.57 H new ATOM 0 HG21 ILE A 113 18.002 -5.979 -0.822 1.00 21.83 H new ATOM 0 HG22 ILE A 113 19.224 -6.034 0.184 1.00 21.83 H new ATOM 0 HG23 ILE A 113 18.358 -7.333 -0.081 1.00 21.83 H new ATOM 0 HD11 ILE A 113 14.890 -8.117 0.628 1.00 24.43 H new ATOM 0 HD12 ILE A 113 16.372 -8.237 0.084 1.00 24.43 H new ATOM 0 HD13 ILE A 113 16.093 -8.298 1.642 1.00 24.43 H new ATOM 603 N GLY A 114 20.232 -7.120 2.484 1.00 25.41 N ATOM 604 CA GLY A 114 21.637 -6.885 2.711 1.00 25.77 C ATOM 605 C GLY A 114 22.049 -7.116 4.153 1.00 26.79 C ATOM 606 O GLY A 114 23.236 -6.943 4.481 1.00 26.93 O ATOM 0 H GLY A 114 20.042 -7.920 2.231 1.00 25.41 H new ATOM 0 HA2 GLY A 114 22.155 -7.468 2.134 1.00 25.77 H new ATOM 0 HA3 GLY A 114 21.852 -5.973 2.460 1.00 25.77 H new ATOM 607 N ARG A 115 21.094 -7.469 5.024 1.00 26.86 N ATOM 608 CA ARG A 115 21.423 -7.966 6.361 1.00 27.84 C ATOM 609 C ARG A 115 21.576 -9.519 6.348 1.00 27.78 C ATOM 610 O ARG A 115 21.225 -10.168 5.357 1.00 27.79 O ATOM 611 CB ARG A 115 20.367 -7.519 7.379 1.00 28.06 C ATOM 612 CG ARG A 115 20.130 -6.019 7.403 1.00 30.23 C ATOM 613 CD ARG A 115 19.210 -5.613 8.552 1.00 33.56 C ATOM 614 NE ARG A 115 19.129 -4.155 8.687 1.00 37.24 N ATOM 615 CZ ARG A 115 18.285 -3.485 9.487 1.00 39.24 C ATOM 616 NH1 ARG A 115 17.418 -4.125 10.271 1.00 38.98 N ATOM 617 NH2 ARG A 115 18.322 -2.145 9.509 1.00 40.34 N ATOM 0 H ARG A 115 20.251 -7.427 4.857 1.00 26.86 H new ATOM 0 HA ARG A 115 22.274 -7.586 6.630 1.00 27.84 H new ATOM 0 HB2 ARG A 115 19.530 -7.967 7.181 1.00 28.06 H new ATOM 0 HB3 ARG A 115 20.641 -7.808 8.264 1.00 28.06 H new ATOM 0 HG2 ARG A 115 20.979 -5.558 7.489 1.00 30.23 H new ATOM 0 HG3 ARG A 115 19.739 -5.739 6.560 1.00 30.23 H new ATOM 0 HD2 ARG A 115 18.323 -5.975 8.401 1.00 33.56 H new ATOM 0 HD3 ARG A 115 19.536 -5.998 9.380 1.00 33.56 H new ATOM 0 HE ARG A 115 19.671 -3.687 8.211 1.00 37.24 H new ATOM 0 HH11 ARG A 115 17.392 -4.985 10.271 1.00 38.98 H new ATOM 0 HH12 ARG A 115 16.885 -3.678 10.777 1.00 38.98 H new ATOM 0 HH21 ARG A 115 18.883 -1.722 9.013 1.00 40.34 H new ATOM 0 HH22 ARG A 115 17.784 -1.708 10.019 1.00 40.34 H new ATOM 618 N THR A 116 22.106 -10.090 7.441 1.00 27.56 N ATOM 619 CA THR A 116 22.346 -11.529 7.547 1.00 27.46 C ATOM 620 C THR A 116 21.346 -12.230 8.472 1.00 27.31 C ATOM 621 O THR A 116 21.189 -11.867 9.640 1.00 27.21 O ATOM 622 CB THR A 116 23.782 -11.854 8.035 1.00 27.67 C ATOM 623 OG1 THR A 116 24.737 -11.393 7.074 1.00 29.41 O ATOM 624 CG2 THR A 116 23.985 -13.373 8.221 1.00 26.45 C ATOM 0 H THR A 116 22.335 -9.647 8.141 1.00 27.56 H new ATOM 0 HA THR A 116 22.230 -11.867 6.645 1.00 27.46 H new ATOM 0 HB THR A 116 23.907 -11.409 8.888 1.00 27.67 H new ATOM 0 HG1 THR A 116 25.513 -11.570 7.343 1.00 29.41 H new ATOM 0 HG21 THR A 116 24.890 -13.544 8.526 1.00 26.45 H new ATOM 0 HG22 THR A 116 23.354 -13.706 8.879 1.00 26.45 H new ATOM 0 HG23 THR A 116 23.838 -13.825 7.375 1.00 26.45 H new ATOM 625 N LEU A 117 20.678 -13.244 7.928 1.00 27.29 N ATOM 626 CA LEU A 117 19.727 -14.059 8.690 1.00 27.56 C ATOM 627 C LEU A 117 20.556 -15.117 9.410 1.00 27.76 C ATOM 628 O LEU A 117 21.502 -15.658 8.819 1.00 27.69 O ATOM 629 CB LEU A 117 18.727 -14.736 7.767 1.00 27.26 C ATOM 630 CG LEU A 117 17.539 -15.403 8.433 1.00 27.51 C ATOM 631 CD1 LEU A 117 16.533 -14.316 8.920 1.00 24.63 C ATOM 632 CD2 LEU A 117 16.965 -16.406 7.419 1.00 24.74 C ATOM 0 H LEU A 117 20.762 -13.481 7.106 1.00 27.29 H new ATOM 0 HA LEU A 117 19.222 -13.508 9.308 1.00 27.56 H new ATOM 0 HB2 LEU A 117 18.393 -14.073 7.142 1.00 27.26 H new ATOM 0 HB3 LEU A 117 19.198 -15.405 7.246 1.00 27.26 H new ATOM 0 HG LEU A 117 17.778 -15.896 9.233 1.00 27.51 H new ATOM 0 HD11 LEU A 117 15.774 -14.745 9.346 1.00 24.63 H new ATOM 0 HD12 LEU A 117 16.972 -13.731 9.557 1.00 24.63 H new ATOM 0 HD13 LEU A 117 16.226 -13.796 8.161 1.00 24.63 H new ATOM 0 HD21 LEU A 117 16.199 -16.857 7.808 1.00 24.74 H new ATOM 0 HD22 LEU A 117 16.690 -15.934 6.617 1.00 24.74 H new ATOM 0 HD23 LEU A 117 17.644 -17.061 7.191 1.00 24.74 H new ATOM 633 N VAL A 118 20.216 -15.367 10.682 1.00 27.24 N ATOM 634 CA VAL A 118 20.986 -16.231 11.572 1.00 26.94 C ATOM 635 C VAL A 118 20.045 -17.136 12.346 1.00 26.64 C ATOM 636 O VAL A 118 19.053 -16.665 12.891 1.00 27.04 O ATOM 637 CB VAL A 118 21.822 -15.393 12.583 1.00 27.35 C ATOM 638 CG1 VAL A 118 22.790 -16.285 13.402 1.00 27.64 C ATOM 639 CG2 VAL A 118 22.612 -14.302 11.855 1.00 27.18 C ATOM 0 H VAL A 118 19.517 -15.030 11.053 1.00 27.24 H new ATOM 0 HA VAL A 118 21.590 -16.760 11.028 1.00 26.94 H new ATOM 0 HB VAL A 118 21.198 -14.978 13.200 1.00 27.35 H new ATOM 0 HG11 VAL A 118 23.294 -15.733 14.020 1.00 27.64 H new ATOM 0 HG12 VAL A 118 22.281 -16.944 13.899 1.00 27.64 H new ATOM 0 HG13 VAL A 118 23.402 -16.737 12.800 1.00 27.64 H new ATOM 0 HG21 VAL A 118 23.126 -13.790 12.499 1.00 27.18 H new ATOM 0 HG22 VAL A 118 23.213 -14.711 11.213 1.00 27.18 H new ATOM 0 HG23 VAL A 118 21.997 -13.712 11.391 1.00 27.18 H new ATOM 640 N VAL A 119 20.353 -18.441 12.356 1.00 26.45 N ATOM 641 CA VAL A 119 19.723 -19.435 13.236 1.00 25.43 C ATOM 642 C VAL A 119 20.773 -19.824 14.321 1.00 25.11 C ATOM 643 O VAL A 119 21.902 -20.220 14.012 1.00 23.72 O ATOM 644 CB VAL A 119 19.207 -20.676 12.456 1.00 25.56 C ATOM 645 CG1 VAL A 119 20.295 -21.269 11.557 1.00 26.99 C ATOM 646 CG2 VAL A 119 18.689 -21.737 13.411 1.00 25.68 C ATOM 0 H VAL A 119 20.950 -18.779 11.837 1.00 26.45 H new ATOM 0 HA VAL A 119 18.933 -19.054 13.651 1.00 25.43 H new ATOM 0 HB VAL A 119 18.477 -20.377 11.891 1.00 25.56 H new ATOM 0 HG11 VAL A 119 19.941 -22.040 11.086 1.00 26.99 H new ATOM 0 HG12 VAL A 119 20.583 -20.602 10.914 1.00 26.99 H new ATOM 0 HG13 VAL A 119 21.051 -21.542 12.100 1.00 26.99 H new ATOM 0 HG21 VAL A 119 18.372 -22.501 12.905 1.00 25.68 H new ATOM 0 HG22 VAL A 119 19.404 -22.016 14.004 1.00 25.68 H new ATOM 0 HG23 VAL A 119 17.959 -21.372 13.935 1.00 25.68 H new ATOM 647 N HIS A 120 20.382 -19.659 15.581 1.00 24.14 N ATOM 648 CA HIS A 120 21.277 -19.789 16.712 1.00 23.93 C ATOM 649 C HIS A 120 21.166 -21.164 17.334 1.00 24.43 C ATOM 650 O HIS A 120 20.116 -21.825 17.226 1.00 24.34 O ATOM 651 CB HIS A 120 20.940 -18.776 17.796 1.00 23.24 C ATOM 652 CG HIS A 120 21.494 -17.410 17.563 1.00 21.11 C ATOM 653 ND1 HIS A 120 22.830 -17.115 17.719 1.00 20.68 N ATOM 654 CD2 HIS A 120 20.886 -16.247 17.238 1.00 18.34 C ATOM 655 CE1 HIS A 120 23.026 -15.833 17.471 1.00 20.23 C ATOM 656 NE2 HIS A 120 21.858 -15.277 17.203 1.00 18.20 N ATOM 0 H HIS A 120 19.574 -19.465 15.801 1.00 24.14 H new ATOM 0 HA HIS A 120 22.174 -19.639 16.375 1.00 23.93 H new ATOM 0 HB2 HIS A 120 19.975 -18.712 17.874 1.00 23.24 H new ATOM 0 HB3 HIS A 120 21.272 -19.106 18.645 1.00 23.24 H new ATOM 0 HD1 HIS A 120 23.441 -17.677 17.943 1.00 20.68 H new ATOM 0 HD2 HIS A 120 19.979 -16.126 17.070 1.00 18.34 H new ATOM 0 HE1 HIS A 120 23.847 -15.396 17.483 1.00 20.23 H new ATOM 657 N GLU A 121 22.249 -21.528 18.029 1.00 24.75 N ATOM 658 CA GLU A 121 22.420 -22.782 18.809 1.00 25.61 C ATOM 659 C GLU A 121 21.366 -23.061 19.892 1.00 25.43 C ATOM 660 O GLU A 121 20.958 -24.212 20.070 1.00 24.61 O ATOM 661 CB GLU A 121 23.794 -22.743 19.475 1.00 26.06 C ATOM 662 CG GLU A 121 24.107 -23.876 20.441 1.00 27.25 C ATOM 663 CD GLU A 121 25.451 -23.672 21.130 1.00 31.02 C ATOM 664 OE1 GLU A 121 25.843 -22.488 21.350 1.00 29.50 O ATOM 665 OE2 GLU A 121 26.124 -24.695 21.463 1.00 34.08 O ATOM 0 H GLU A 121 22.947 -21.027 18.065 1.00 24.75 H new ATOM 0 HA GLU A 121 22.317 -23.500 18.165 1.00 25.61 H new ATOM 0 HB2 GLU A 121 24.470 -22.741 18.779 1.00 26.06 H new ATOM 0 HB3 GLU A 121 23.877 -21.903 19.953 1.00 26.06 H new ATOM 0 HG2 GLU A 121 23.406 -23.935 21.109 1.00 27.25 H new ATOM 0 HG3 GLU A 121 24.114 -24.719 19.961 1.00 27.25 H new ATOM 666 N LYS A 122 20.966 -22.010 20.608 1.00 25.40 N ATOM 667 CA LYS A 122 20.003 -22.118 21.714 1.00 26.01 C ATOM 668 C LYS A 122 18.755 -21.288 21.389 1.00 25.79 C ATOM 669 O LYS A 122 18.726 -20.591 20.377 1.00 26.13 O ATOM 670 CB LYS A 122 20.653 -21.638 23.021 1.00 25.97 C ATOM 671 CG LYS A 122 21.985 -22.355 23.396 1.00 26.65 C ATOM 0 H LYS A 122 21.245 -21.209 20.468 1.00 25.40 H new ATOM 0 HA LYS A 122 19.739 -23.044 21.827 1.00 26.01 H new ATOM 0 HB2 LYS A 122 20.823 -20.685 22.951 1.00 25.97 H new ATOM 0 HB3 LYS A 122 20.020 -21.761 23.746 1.00 25.97 H new ATOM 672 N ALA A 123 17.722 -21.369 22.224 1.00 25.60 N ATOM 673 CA ALA A 123 16.520 -20.567 22.011 1.00 25.15 C ATOM 674 C ALA A 123 16.794 -19.106 22.305 1.00 25.31 C ATOM 675 O ALA A 123 17.639 -18.798 23.121 1.00 24.40 O ATOM 676 CB ALA A 123 15.399 -21.053 22.867 1.00 25.03 C ATOM 0 H ALA A 123 17.697 -21.879 22.916 1.00 25.60 H new ATOM 0 HA ALA A 123 16.263 -20.658 21.080 1.00 25.15 H new ATOM 0 HB1 ALA A 123 14.612 -20.508 22.710 1.00 25.03 H new ATOM 0 HB2 ALA A 123 15.201 -21.977 22.647 1.00 25.03 H new ATOM 0 HB3 ALA A 123 15.654 -20.991 23.801 1.00 25.03 H new ATOM 677 N ASP A 124 16.091 -18.210 21.616 1.00 25.89 N ATOM 678 CA ASP A 124 15.914 -16.841 22.123 1.00 26.66 C ATOM 679 C ASP A 124 14.800 -16.929 23.174 1.00 26.33 C ATOM 680 O ASP A 124 13.649 -17.258 22.842 1.00 24.95 O ATOM 681 CB ASP A 124 15.505 -15.847 21.011 1.00 26.90 C ATOM 682 CG ASP A 124 15.560 -14.379 21.484 1.00 28.42 C ATOM 683 OD1 ASP A 124 15.607 -14.150 22.726 1.00 27.13 O ATOM 684 OD2 ASP A 124 15.588 -13.459 20.618 1.00 28.22 O ATOM 0 H ASP A 124 15.711 -18.367 20.861 1.00 25.89 H new ATOM 0 HA ASP A 124 16.750 -16.509 22.487 1.00 26.66 H new ATOM 0 HB2 ASP A 124 16.092 -15.960 20.247 1.00 26.90 H new ATOM 0 HB3 ASP A 124 14.606 -16.054 20.711 1.00 26.90 H new ATOM 685 N ASP A 125 15.130 -16.640 24.434 1.00 25.81 N ATOM 686 CA ASP A 125 14.127 -16.779 25.496 1.00 26.02 C ATOM 687 C ASP A 125 13.196 -15.578 25.541 1.00 25.49 C ATOM 688 O ASP A 125 12.244 -15.574 26.318 1.00 25.21 O ATOM 689 CB ASP A 125 14.767 -17.049 26.866 1.00 25.93 C ATOM 690 CG ASP A 125 15.651 -15.915 27.353 1.00 27.02 C ATOM 691 OD1 ASP A 125 15.672 -14.836 26.714 1.00 29.34 O ATOM 692 OD2 ASP A 125 16.350 -16.111 28.380 1.00 26.26 O ATOM 0 H ASP A 125 15.905 -16.370 24.692 1.00 25.81 H new ATOM 0 HA ASP A 125 13.591 -17.558 25.279 1.00 26.02 H new ATOM 0 HB2 ASP A 125 14.066 -17.206 27.518 1.00 25.93 H new ATOM 0 HB3 ASP A 125 15.294 -17.862 26.815 1.00 25.93 H new ATOM 693 N LEU A 126 13.505 -14.572 24.713 1.00 25.22 N ATOM 694 CA LEU A 126 12.668 -13.383 24.485 1.00 25.18 C ATOM 695 C LEU A 126 12.422 -12.608 25.744 1.00 24.48 C ATOM 696 O LEU A 126 11.358 -12.032 25.932 1.00 24.96 O ATOM 697 CB LEU A 126 11.344 -13.774 23.843 1.00 25.48 C ATOM 698 CG LEU A 126 11.484 -14.569 22.547 1.00 27.00 C ATOM 699 CD1 LEU A 126 10.108 -15.099 22.111 1.00 28.88 C ATOM 700 CD2 LEU A 126 12.176 -13.737 21.447 1.00 26.87 C ATOM 0 H LEU A 126 14.232 -14.562 24.253 1.00 25.22 H new ATOM 0 HA LEU A 126 13.159 -12.805 23.880 1.00 25.18 H new ATOM 0 HB2 LEU A 126 10.831 -14.298 24.478 1.00 25.48 H new ATOM 0 HB3 LEU A 126 10.834 -12.969 23.663 1.00 25.48 H new ATOM 0 HG LEU A 126 12.059 -15.334 22.705 1.00 27.00 H new ATOM 0 HD11 LEU A 126 10.201 -15.603 21.288 1.00 28.88 H new ATOM 0 HD12 LEU A 126 9.749 -15.675 22.804 1.00 28.88 H new ATOM 0 HD13 LEU A 126 9.505 -14.353 21.966 1.00 28.88 H new ATOM 0 HD21 LEU A 126 12.250 -14.267 20.638 1.00 26.87 H new ATOM 0 HD22 LEU A 126 11.652 -12.942 21.264 1.00 26.87 H new ATOM 0 HD23 LEU A 126 13.062 -13.478 21.746 1.00 26.87 H new ATOM 701 N GLY A 127 13.417 -12.609 26.622 1.00 24.34 N ATOM 702 CA GLY A 127 13.355 -11.880 27.872 1.00 23.88 C ATOM 703 C GLY A 127 12.548 -12.596 28.927 1.00 23.74 C ATOM 704 O GLY A 127 12.209 -12.013 29.944 1.00 23.42 O ATOM 0 H GLY A 127 14.153 -13.038 26.504 1.00 24.34 H new ATOM 0 HA2 GLY A 127 14.256 -11.735 28.202 1.00 23.88 H new ATOM 0 HA3 GLY A 127 12.967 -11.005 27.713 1.00 23.88 H new ATOM 705 N LYS A 128 12.251 -13.863 28.695 1.00 23.63 N ATOM 706 CA LYS A 128 11.384 -14.628 29.589 1.00 23.47 C ATOM 707 C LYS A 128 12.050 -15.951 29.962 1.00 22.47 C ATOM 708 O LYS A 128 11.400 -16.991 30.042 1.00 22.11 O ATOM 709 CB LYS A 128 10.030 -14.859 28.902 1.00 23.67 C ATOM 710 CG LYS A 128 8.880 -14.065 29.484 1.00 24.46 C ATOM 711 CD LYS A 128 8.648 -12.744 28.785 1.00 24.98 C ATOM 712 CE LYS A 128 7.235 -12.229 29.081 1.00 26.29 C ATOM 713 NZ LYS A 128 6.667 -11.523 27.890 1.00 26.47 N ATOM 0 H LYS A 128 12.543 -14.307 28.019 1.00 23.63 H new ATOM 0 HA LYS A 128 11.235 -14.132 30.409 1.00 23.47 H new ATOM 0 HB2 LYS A 128 10.117 -14.637 27.962 1.00 23.67 H new ATOM 0 HB3 LYS A 128 9.813 -15.803 28.952 1.00 23.67 H new ATOM 0 HG2 LYS A 128 8.070 -14.597 29.433 1.00 24.46 H new ATOM 0 HG3 LYS A 128 9.053 -13.900 30.424 1.00 24.46 H new ATOM 0 HD2 LYS A 128 9.305 -12.094 29.081 1.00 24.98 H new ATOM 0 HD3 LYS A 128 8.766 -12.852 27.828 1.00 24.98 H new ATOM 0 HE2 LYS A 128 6.661 -12.971 29.327 1.00 26.29 H new ATOM 0 HE3 LYS A 128 7.259 -11.625 29.840 1.00 26.29 H new ATOM 0 HZ1 LYS A 128 5.848 -11.232 28.080 1.00 26.47 H new ATOM 0 HZ2 LYS A 128 7.186 -10.831 27.679 1.00 26.47 H new ATOM 0 HZ3 LYS A 128 6.629 -12.086 27.201 1.00 26.47 H new ATOM 714 N GLY A 129 13.355 -15.897 30.191 1.00 21.71 N ATOM 715 CA GLY A 129 14.118 -17.092 30.504 1.00 21.88 C ATOM 716 C GLY A 129 13.965 -17.564 31.941 1.00 21.95 C ATOM 717 O GLY A 129 14.444 -18.626 32.284 1.00 22.18 O ATOM 0 H GLY A 129 13.818 -15.173 30.169 1.00 21.71 H new ATOM 0 HA2 GLY A 129 13.843 -17.806 29.908 1.00 21.88 H new ATOM 0 HA3 GLY A 129 15.056 -16.921 30.328 1.00 21.88 H new ATOM 718 N GLY A 130 13.295 -16.789 32.786 1.00 21.99 N ATOM 719 CA GLY A 130 13.080 -17.199 34.165 1.00 22.55 C ATOM 720 C GLY A 130 14.180 -16.677 35.047 1.00 23.07 C ATOM 721 O GLY A 130 14.146 -16.853 36.256 1.00 22.94 O ATOM 0 H GLY A 130 12.958 -16.025 32.581 1.00 21.99 H new ATOM 0 HA2 GLY A 130 12.223 -16.868 34.477 1.00 22.55 H new ATOM 0 HA3 GLY A 130 13.047 -18.167 34.219 1.00 22.55 H new ATOM 722 N ASN A 131 15.144 -15.995 34.440 1.00 23.86 N ATOM 723 CA ASN A 131 16.299 -15.514 35.163 1.00 24.31 C ATOM 724 C ASN A 131 16.910 -14.289 34.497 1.00 24.22 C ATOM 725 O ASN A 131 16.222 -13.300 34.266 1.00 24.19 O ATOM 726 CB ASN A 131 17.326 -16.624 35.238 1.00 24.64 C ATOM 727 CG ASN A 131 18.547 -16.217 36.009 1.00 26.61 C ATOM 728 OD1 ASN A 131 19.552 -15.811 35.402 1.00 29.12 O ATOM 729 ND2 ASN A 131 18.469 -16.278 37.362 1.00 25.28 N ATOM 0 H ASN A 131 15.142 -15.802 33.602 1.00 23.86 H new ATOM 0 HA ASN A 131 16.018 -15.252 36.054 1.00 24.31 H new ATOM 0 HB2 ASN A 131 16.927 -17.403 35.655 1.00 24.64 H new ATOM 0 HB3 ASN A 131 17.585 -16.884 34.340 1.00 24.64 H new ATOM 0 HD21 ASN A 131 19.137 -16.028 37.843 1.00 25.28 H new ATOM 0 HD22 ASN A 131 17.752 -16.566 37.739 1.00 25.28 H new ATOM 730 N ASN A 139 23.948 -14.955 24.740 1.00 36.47 N ATOM 731 CA ASN A 139 22.530 -14.619 24.806 1.00 36.63 C ATOM 732 C ASN A 139 21.689 -15.778 24.219 1.00 36.04 C ATOM 733 O ASN A 139 20.969 -16.445 24.975 1.00 36.09 O ATOM 734 CB ASN A 139 22.267 -13.282 24.085 1.00 37.12 C ATOM 735 CG ASN A 139 21.352 -12.324 24.886 1.00 37.75 C ATOM 736 OD1 ASN A 139 21.586 -12.063 26.067 1.00 37.27 O ATOM 737 ND2 ASN A 139 20.335 -11.764 24.213 1.00 37.56 N ATOM 0 HA ASN A 139 22.262 -14.503 25.731 1.00 36.63 H new ATOM 0 HB2 ASN A 139 23.114 -12.842 23.914 1.00 37.12 H new ATOM 0 HB3 ASN A 139 21.861 -13.461 23.223 1.00 37.12 H new ATOM 0 HD21 ASN A 139 19.818 -11.200 24.606 1.00 37.56 H new ATOM 0 HD22 ASN A 139 20.200 -11.969 23.389 1.00 37.56 H new ATOM 738 N ALA A 140 21.816 -16.043 22.907 1.00 35.09 N ATOM 739 CA ALA A 140 21.186 -17.245 22.264 1.00 34.76 C ATOM 740 C ALA A 140 22.213 -18.306 21.744 1.00 33.99 C ATOM 741 O ALA A 140 21.920 -19.123 20.848 1.00 33.58 O ATOM 742 CB ALA A 140 20.191 -16.824 21.134 1.00 33.97 C ATOM 0 H ALA A 140 22.260 -15.547 22.363 1.00 35.09 H new ATOM 0 HA ALA A 140 20.691 -17.687 22.971 1.00 34.76 H new ATOM 0 HB1 ALA A 140 19.799 -17.617 20.736 1.00 33.97 H new ATOM 0 HB2 ALA A 140 19.489 -16.271 21.510 1.00 33.97 H new ATOM 0 HB3 ALA A 140 20.667 -16.323 20.454 1.00 33.97 H new ATOM 743 N GLY A 141 23.406 -18.306 22.329 1.00 33.48 N ATOM 744 CA GLY A 141 24.437 -19.285 21.980 1.00 32.95 C ATOM 745 C GLY A 141 25.068 -19.001 20.635 1.00 32.59 C ATOM 746 O GLY A 141 24.849 -17.938 20.039 1.00 32.90 O ATOM 0 H GLY A 141 23.642 -17.744 22.935 1.00 33.48 H new ATOM 0 HA2 GLY A 141 25.125 -19.285 22.664 1.00 32.95 H new ATOM 0 HA3 GLY A 141 24.047 -20.173 21.971 1.00 32.95 H new ATOM 747 N SER A 142 25.852 -19.960 20.150 1.00 31.85 N ATOM 748 CA SER A 142 26.585 -19.806 18.892 1.00 31.18 C ATOM 749 C SER A 142 25.626 -19.573 17.729 1.00 30.40 C ATOM 750 O SER A 142 24.451 -19.925 17.808 1.00 30.48 O ATOM 751 CB SER A 142 27.429 -21.052 18.581 1.00 30.98 C ATOM 752 OG SER A 142 27.703 -21.805 19.746 1.00 32.43 O ATOM 0 H SER A 142 25.975 -20.717 20.539 1.00 31.85 H new ATOM 0 HA SER A 142 27.168 -19.038 18.998 1.00 31.18 H new ATOM 0 HB2 SER A 142 26.960 -21.608 17.939 1.00 30.98 H new ATOM 0 HB3 SER A 142 28.263 -20.782 18.167 1.00 30.98 H new ATOM 0 HG SER A 142 27.019 -22.240 19.966 1.00 32.43 H new ATOM 753 N ARG A 143 26.152 -18.956 16.670 1.00 29.42 N ATOM 754 CA ARG A 143 25.492 -18.833 15.375 1.00 28.87 C ATOM 755 C ARG A 143 25.762 -20.144 14.638 1.00 28.33 C ATOM 756 O ARG A 143 26.936 -20.478 14.376 1.00 28.07 O ATOM 757 CB ARG A 143 26.092 -17.652 14.603 1.00 28.82 C ATOM 758 CG ARG A 143 26.009 -16.287 15.312 1.00 29.50 C ATOM 759 CD ARG A 143 27.028 -15.301 14.693 1.00 32.80 C ATOM 760 NE ARG A 143 26.591 -13.896 14.636 1.00 34.28 N ATOM 761 CZ ARG A 143 26.435 -13.166 13.519 1.00 36.03 C ATOM 762 NH1 ARG A 143 26.668 -13.657 12.293 1.00 34.39 N ATOM 763 NH2 ARG A 143 26.050 -11.904 13.626 1.00 36.66 N ATOM 0 H ARG A 143 26.928 -18.586 16.689 1.00 29.42 H new ATOM 0 HA ARG A 143 24.540 -18.672 15.467 1.00 28.87 H new ATOM 0 HB2 ARG A 143 27.024 -17.847 14.418 1.00 28.82 H new ATOM 0 HB3 ARG A 143 25.641 -17.582 13.747 1.00 28.82 H new ATOM 0 HG2 ARG A 143 25.112 -15.928 15.232 1.00 29.50 H new ATOM 0 HG3 ARG A 143 26.188 -16.395 16.259 1.00 29.50 H new ATOM 0 HD2 ARG A 143 27.851 -15.347 15.203 1.00 32.80 H new ATOM 0 HD3 ARG A 143 27.235 -15.596 13.793 1.00 32.80 H new ATOM 0 HE ARG A 143 26.420 -13.508 15.384 1.00 34.28 H new ATOM 0 HH11 ARG A 143 26.929 -14.471 12.198 1.00 34.39 H new ATOM 0 HH12 ARG A 143 26.557 -13.158 11.602 1.00 34.39 H new ATOM 0 HH21 ARG A 143 25.904 -11.563 14.402 1.00 36.66 H new ATOM 0 HH22 ARG A 143 25.946 -11.425 12.920 1.00 36.66 H new ATOM 764 N LEU A 144 24.713 -20.916 14.342 1.00 27.47 N ATOM 765 CA LEU A 144 24.898 -22.246 13.748 1.00 26.96 C ATOM 766 C LEU A 144 24.908 -22.187 12.232 1.00 26.63 C ATOM 767 O LEU A 144 25.681 -22.888 11.598 1.00 26.50 O ATOM 768 CB LEU A 144 23.818 -23.233 14.205 1.00 26.98 C ATOM 769 CG LEU A 144 23.828 -23.679 15.661 1.00 27.55 C ATOM 770 CD1 LEU A 144 23.003 -24.939 15.802 1.00 26.42 C ATOM 771 CD2 LEU A 144 25.252 -23.908 16.184 1.00 30.84 C ATOM 0 H LEU A 144 23.893 -20.692 14.475 1.00 27.47 H new ATOM 0 HA LEU A 144 25.761 -22.561 14.059 1.00 26.96 H new ATOM 0 HB2 LEU A 144 22.953 -22.833 14.023 1.00 26.98 H new ATOM 0 HB3 LEU A 144 23.886 -24.026 13.651 1.00 26.98 H new ATOM 0 HG LEU A 144 23.441 -22.970 16.198 1.00 27.55 H new ATOM 0 HD11 LEU A 144 23.007 -25.227 16.728 1.00 26.42 H new ATOM 0 HD12 LEU A 144 22.091 -24.762 15.523 1.00 26.42 H new ATOM 0 HD13 LEU A 144 23.381 -25.638 15.246 1.00 26.42 H new ATOM 0 HD21 LEU A 144 25.215 -24.190 17.111 1.00 30.84 H new ATOM 0 HD22 LEU A 144 25.685 -24.596 15.654 1.00 30.84 H new ATOM 0 HD23 LEU A 144 25.758 -23.083 16.117 1.00 30.84 H new ATOM 772 N ALA A 145 24.034 -21.369 11.655 1.00 26.47 N ATOM 773 CA ALA A 145 24.023 -21.166 10.209 1.00 26.43 C ATOM 774 C ALA A 145 23.483 -19.773 9.843 1.00 26.27 C ATOM 775 O ALA A 145 22.559 -19.256 10.490 1.00 26.30 O ATOM 776 CB ALA A 145 23.204 -22.259 9.549 1.00 26.73 C ATOM 0 H ALA A 145 23.438 -20.921 12.083 1.00 26.47 H new ATOM 0 HA ALA A 145 24.935 -21.214 9.882 1.00 26.43 H new ATOM 0 HB1 ALA A 145 23.197 -22.123 8.589 1.00 26.73 H new ATOM 0 HB2 ALA A 145 23.596 -23.123 9.750 1.00 26.73 H new ATOM 0 HB3 ALA A 145 22.295 -22.230 9.886 1.00 26.73 H new ATOM 777 N CYS A 146 24.054 -19.178 8.803 1.00 25.90 N ATOM 778 CA CYS A 146 23.807 -17.773 8.486 1.00 26.75 C ATOM 779 C CYS A 146 23.705 -17.543 6.968 1.00 26.78 C ATOM 780 O CYS A 146 24.238 -18.323 6.150 1.00 25.64 O ATOM 781 CB CYS A 146 24.901 -16.857 9.113 1.00 27.03 C ATOM 782 SG ACYS A 146 25.946 -16.304 7.818 0.50 27.75 S ATOM 783 SG BCYS A 146 24.634 -16.826 10.864 0.50 28.56 S ATOM 0 H CYS A 146 24.593 -19.573 8.262 1.00 25.90 H new ATOM 0 HA CYS A 146 22.952 -17.535 8.876 1.00 26.75 H new ATOM 0 HB2ACYS A 146 24.493 -16.102 9.566 0.50 27.03 H new ATOM 0 HB2BCYS A 146 25.787 -17.196 8.909 0.50 27.03 H new ATOM 0 HB3ACYS A 146 25.412 -17.345 9.778 0.50 27.03 H new ATOM 0 HB3BCYS A 146 24.848 -15.961 8.744 0.50 27.03 H new ATOM 0 HG ACYS A 146 26.801 -15.593 8.269 0.50 28.56 H new ATOM 0 HG BCYS A 146 25.462 -16.130 11.383 0.50 28.56 H new ATOM 784 N GLY A 147 23.009 -16.466 6.603 1.00 26.89 N ATOM 785 CA GLY A 147 22.713 -16.185 5.198 1.00 27.17 C ATOM 786 C GLY A 147 22.317 -14.747 4.986 1.00 27.24 C ATOM 787 O GLY A 147 21.588 -14.179 5.785 1.00 28.36 O ATOM 0 H GLY A 147 22.699 -15.884 7.155 1.00 26.89 H new ATOM 0 HA2 GLY A 147 23.491 -16.389 4.656 1.00 27.17 H new ATOM 0 HA3 GLY A 147 21.997 -16.766 4.896 1.00 27.17 H new ATOM 788 N VAL A 148 22.797 -14.158 3.900 1.00 27.72 N ATOM 789 CA VAL A 148 22.500 -12.743 3.559 1.00 27.98 C ATOM 790 C VAL A 148 21.115 -12.670 2.939 1.00 27.20 C ATOM 791 O VAL A 148 20.750 -13.554 2.162 1.00 26.79 O ATOM 792 CB VAL A 148 23.592 -12.122 2.626 1.00 27.74 C ATOM 793 CG1 VAL A 148 23.042 -10.971 1.783 1.00 28.74 C ATOM 794 CG2 VAL A 148 24.780 -11.635 3.464 1.00 29.40 C ATOM 0 H VAL A 148 23.305 -14.555 3.331 1.00 27.72 H new ATOM 0 HA VAL A 148 22.515 -12.211 4.370 1.00 27.98 H new ATOM 0 HB VAL A 148 23.884 -12.817 2.016 1.00 27.74 H new ATOM 0 HG11 VAL A 148 23.748 -10.615 1.221 1.00 28.74 H new ATOM 0 HG12 VAL A 148 22.318 -11.295 1.225 1.00 28.74 H new ATOM 0 HG13 VAL A 148 22.711 -10.271 2.367 1.00 28.74 H new ATOM 0 HG21 VAL A 148 25.453 -11.251 2.880 1.00 29.40 H new ATOM 0 HG22 VAL A 148 24.478 -10.962 4.094 1.00 29.40 H new ATOM 0 HG23 VAL A 148 25.162 -12.383 3.949 1.00 29.40 H new ATOM 795 N ILE A 149 20.335 -11.651 3.314 1.00 26.92 N ATOM 796 CA ILE A 149 18.986 -11.516 2.784 1.00 26.64 C ATOM 797 C ILE A 149 19.094 -10.691 1.504 1.00 26.85 C ATOM 798 O ILE A 149 19.253 -9.467 1.553 1.00 27.20 O ATOM 799 CB ILE A 149 17.998 -10.907 3.788 1.00 26.12 C ATOM 800 CG1 ILE A 149 17.939 -11.741 5.076 1.00 26.98 C ATOM 801 CG2 ILE A 149 16.599 -10.853 3.171 1.00 25.88 C ATOM 802 CD1 ILE A 149 17.184 -11.094 6.266 1.00 23.03 C ATOM 0 H ILE A 149 20.570 -11.037 3.868 1.00 26.92 H new ATOM 0 HA ILE A 149 18.618 -12.394 2.597 1.00 26.64 H new ATOM 0 HB ILE A 149 18.304 -10.012 4.004 1.00 26.12 H new ATOM 0 HG12 ILE A 149 17.518 -12.591 4.872 1.00 26.98 H new ATOM 0 HG13 ILE A 149 18.847 -11.934 5.358 1.00 26.98 H new ATOM 0 HG21 ILE A 149 15.978 -10.468 3.809 1.00 25.88 H new ATOM 0 HG22 ILE A 149 16.619 -10.307 2.370 1.00 25.88 H new ATOM 0 HG23 ILE A 149 16.311 -11.751 2.942 1.00 25.88 H new ATOM 0 HD11 ILE A 149 17.203 -11.695 7.027 1.00 23.03 H new ATOM 0 HD12 ILE A 149 17.613 -10.257 6.505 1.00 23.03 H new ATOM 0 HD13 ILE A 149 16.264 -10.924 6.012 1.00 23.03 H new ATOM 803 N GLY A 150 19.010 -11.375 0.364 1.00 27.00 N ATOM 804 CA GLY A 150 19.184 -10.746 -0.956 1.00 27.11 C ATOM 805 C GLY A 150 17.866 -10.654 -1.687 1.00 27.38 C ATOM 806 O GLY A 150 16.995 -11.522 -1.528 1.00 26.10 O ATOM 0 H GLY A 150 18.850 -12.219 0.329 1.00 27.00 H new ATOM 0 HA2 GLY A 150 19.561 -9.859 -0.848 1.00 27.11 H new ATOM 0 HA3 GLY A 150 19.815 -11.261 -1.483 1.00 27.11 H new ATOM 807 N ILE A 151 17.712 -9.600 -2.483 1.00 28.45 N ATOM 808 CA ILE A 151 16.521 -9.447 -3.331 1.00 29.24 C ATOM 809 C ILE A 151 16.473 -10.568 -4.387 1.00 30.32 C ATOM 810 O ILE A 151 17.504 -10.955 -4.949 1.00 30.14 O ATOM 811 CB ILE A 151 16.404 -8.006 -3.945 1.00 29.43 C ATOM 812 CG1 ILE A 151 15.863 -7.043 -2.892 1.00 28.79 C ATOM 813 CG2 ILE A 151 15.438 -7.965 -5.139 1.00 29.23 C ATOM 814 CD1 ILE A 151 14.341 -7.187 -2.636 1.00 28.00 C ATOM 0 H ILE A 151 18.282 -8.960 -2.550 1.00 28.45 H new ATOM 0 HA ILE A 151 15.734 -9.543 -2.773 1.00 29.24 H new ATOM 0 HB ILE A 151 17.292 -7.752 -4.242 1.00 29.43 H new ATOM 0 HG12 ILE A 151 16.338 -7.188 -2.059 1.00 28.79 H new ATOM 0 HG13 ILE A 151 16.051 -6.133 -3.171 1.00 28.79 H new ATOM 0 HG21 ILE A 151 15.394 -7.061 -5.489 1.00 29.23 H new ATOM 0 HG22 ILE A 151 15.755 -8.564 -5.833 1.00 29.23 H new ATOM 0 HG23 ILE A 151 14.555 -8.243 -4.851 1.00 29.23 H new ATOM 0 HD11 ILE A 151 14.065 -6.549 -1.960 1.00 28.00 H new ATOM 0 HD12 ILE A 151 13.857 -7.015 -3.459 1.00 28.00 H new ATOM 0 HD13 ILE A 151 14.148 -8.087 -2.329 1.00 28.00 H new ATOM 815 N ALA A 152 15.272 -11.128 -4.563 1.00 31.73 N ATOM 816 CA ALA A 152 14.979 -12.173 -5.554 1.00 32.94 C ATOM 817 C ALA A 152 13.978 -11.620 -6.568 1.00 34.01 C ATOM 818 O ALA A 152 12.908 -11.138 -6.160 1.00 35.12 O ATOM 819 CB ALA A 152 14.383 -13.380 -4.872 1.00 32.31 C ATOM 0 H ALA A 152 14.585 -10.904 -4.096 1.00 31.73 H new ATOM 0 HA ALA A 152 15.799 -12.436 -6.000 1.00 32.94 H new ATOM 0 HB1 ALA A 152 14.193 -14.064 -5.533 1.00 32.31 H new ATOM 0 HB2 ALA A 152 15.012 -13.727 -4.220 1.00 32.31 H new ATOM 0 HB3 ALA A 152 13.561 -13.126 -4.424 1.00 32.31 H new TER 820 ALA A 152 HETATM 821 ZN ZN A 154 21.528 -13.358 17.042 1.00 37.83 ZN HETATM 822 ZN ZN A 155 10.994 -34.377 10.411 1.00 62.86 ZN HETATM 823 ZN ZN A 156 6.421 -7.941 -7.176 1.00 41.79 ZN HETATM 824 ZN ZN A 158 15.853 5.124 11.306 1.00 60.74 ZN HETATM 825 ZN ZN A 159 17.183 -14.431 29.055 1.00 76.61 ZN HETATM 826 O HOH A 201 31.329 -7.477 6.687 1.00 27.09 O HETATM 827 O HOH A 202 17.437 -11.604 21.772 1.00 41.03 O HETATM 828 O HOH A 203 27.803 -22.461 22.412 1.00 33.47 O HETATM 829 O HOH A 204 2.203 -7.022 -7.516 1.00 23.45 O HETATM 830 O HOH A 205 18.034 -30.129 22.682 1.00 37.77 O HETATM 831 O HOH A 206 4.955 -7.465 -8.677 1.00 21.06 O HETATM 832 O HOH A 207 8.352 -33.576 11.197 1.00 29.98 O HETATM 833 O HOH A 208 10.144 -36.532 10.813 1.00 21.60 O HETATM 834 O HOH A 209 6.102 -10.234 -7.250 1.00 9.73 O HETATM 835 O HOH A 210 10.237 -14.683 -1.552 1.00 29.54 O HETATM 836 O HOH A 211 22.162 -12.539 18.899 1.00 18.75 O HETATM 837 O HOH A 212 22.494 -12.426 14.995 1.00 9.31 O HETATM 838 O HOH A 213 3.503 -11.282 -7.257 1.00 26.37 O HETATM 839 O HOH A 214 16.912 -16.062 32.010 1.00 35.42 O HETATM 840 O HOH A 215 17.431 -18.316 28.662 1.00 18.26 O HETATM 841 O HOH A 216 15.283 -13.298 30.329 1.00 16.32 O HETATM 842 O HOH A 217 11.258 -14.476 32.958 1.00 10.05 O HETATM 843 O HOH A 218 9.144 -28.705 11.693 1.00 30.84 O HETATM 844 O HOH A 219 16.679 -12.866 28.106 1.00 29.20 O HETATM 845 O HOH A 220 35.078 -25.161 13.368 1.00 43.20 O HETATM 846 O HOH A 221 24.451 -25.925 23.082 1.00 46.22 O HETATM 847 O HOH A 222 18.385 4.990 10.067 1.00 18.11 O HETATM 848 O HOH A 223 9.558 -10.264 -9.945 1.00 28.73 O HETATM 849 O HOH A 224 12.947 -3.516 8.846 1.00 29.27 O HETATM 850 O HOH A 225 21.698 -15.872 1.041 1.00 23.66 O HETATM 851 O HOH A 226 4.674 -17.413 6.024 1.00 29.69 O HETATM 852 O HOH A 227 18.406 -1.151 6.207 1.00 17.38 O HETATM 853 O HOH A 228 2.974 -6.827 2.679 1.00 22.07 O CONECT 1 823 CONECT 4 823 CONECT 337 821 CONECT 439 822 CONECT 581 824 CONECT 656 821 CONECT 692 825 CONECT 821 337 656 836 CONECT 822 439 833 CONECT 823 1 4 831 834 CONECT 824 581 CONECT 825 692 844 CONECT 831 823 CONECT 833 822 CONECT 834 823 CONECT 836 821 CONECT 844 825 END