USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER TOXIN 09-MAY-04 1T7E TITLE CRYSTAL STRUCTURE OF MUTANT PRO9SER OF SCORPION ALPHA-LIKE TITLE 2 NEUROTOXIN BMK M1 FROM BUTHUS MARTENSII KARSCH COMPND MOL_ID: 1; COMPND 2 MOLECULE: ALPHA-LIKE NEUROTOXIN BMK-I; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: BMK I, BMKI, BMK1, BMK-M1, BMK M1, BMKM1; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS MARTENSII; SOURCE 3 ORGANISM_COMMON: CHINESE SCORPION; SOURCE 4 ORGANISM_TAXID: 34649; SOURCE 5 GENE: BMK M1; SOURCE 6 EXPRESSION_SYSTEM: SACCHAROMYCES CEREVISIAE; SOURCE 7 EXPRESSION_SYSTEM_COMMON: BAKER'S YEAST; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 4932; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: S-78; SOURCE 0 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 1 EXPRESSION_SYSTEM_PLASMID: PVT 102U-ALPHA KEYWDS BMK M1 MUTANT, SCORPION TOXIN, BUTHUS MARTENSII KARSCH EXPDTA X-RAY DIFFRACTION AUTHOR Y.XIANG,R.J.GUAN,X.L.HE,C.G.WANG,M.WANG,Y.ZHANG, AUTHOR 2 E.J.SUNDBERG,D.C.WANG REVDAT 2 24-FEB-09 1T7E 1 VERSN REVDAT 1 07-SEP-04 1T7E 0 JRNL AUTH R.J.GUAN,Y.XIANG,X.L.HE,C.G.WANG,M.WANG,Y.ZHANG, JRNL AUTH 2 E.J.SUNDBERG,D.C.WANG JRNL TITL STRUCTURAL MECHANISM GOVERNING CIS AND TRANS JRNL TITL 2 ISOMERIC STATES AND AN INTRAMOLECULAR SWITCH FOR JRNL TITL 3 CIS/TRANS ISOMERIZATION OF A NON-PROLINE PEPTIDE JRNL TITL 4 BOND OBSERVED IN CRYSTAL STRUCTURES OF SCORPION JRNL TITL 5 TOXINS JRNL REF J.MOL.BIOL. V. 341 1189 2004 JRNL REFN ISSN 0022-2836 JRNL PMID 15321715 JRNL DOI 10.1016/J.JMB.2004.06.067 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH X.L.HE,H.M.LI,Z.H.ZENG,X.Q.LIU,M.WANG,D.C.WANG REMARK 1 TITL CRYSTAL STRUCTURES OF TWO ALPHA-LIKE SCORPION REMARK 1 TITL 2 TOXINS: NON-PROLINE CIS PEPTIDE BONDS AND REMARK 1 TITL 3 IMPLICATIONS FOR NEW BINDING SITE SELECTIVITY ON REMARK 1 TITL 4 THE SODIUM CHANNEL REMARK 1 REF J.MOL.BIOL. V. 292 125 1999 REMARK 1 REFN ISSN 0022-2836 REMARK 1 PMID 10493862 REMARK 1 DOI 10.1006/JMBI.1999.3036 REMARK 1 REFERENCE 2 REMARK 1 AUTH F.SHAO,Y.M.XIONG,R.H.ZHU,M.H.LING,C.W.CHI,D.C.WANG REMARK 1 TITL EXPRESSION AND PURIFICATION OF THE BMK M1 REMARK 1 TITL 2 NEUROTOXIN FROM THE SCORPION BUTHUS MARTENSII REMARK 1 TITL 3 KARSCH REMARK 1 REF PROTEIN EXPR.PURIF. V. 17 358 1999 REMARK 1 REFN ISSN 1046-5928 REMARK 1 PMID 10600453 REMARK 1 DOI 10.1006/PREP.1999.1127 REMARK 1 REFERENCE 3 REMARK 1 AUTH Y.M.XIONG,M.H.LING,D.C.WANG,C.W.CHI REMARK 1 TITL THE CDNA AND GENOMIC DNA SEQUENCES OF A MAMMALIAN REMARK 1 TITL 2 NEUROTOXIN FROM THE SCORPION BUTHUS MARTENSII REMARK 1 TITL 3 KARSCH REMARK 1 REF TOXICON V. 35 1025 1997 REMARK 1 REFN ISSN 0041-0101 REMARK 1 PMID 9248001 REMARK 1 DOI 10.1016/S0041-0101(96)00224-3 REMARK 2 REMARK 2 RESOLUTION. 1.40 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5 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) : 1.40 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 100.0 REMARK 3 NUMBER OF REFLECTIONS : 13889 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) : 0.195 REMARK 3 R VALUE (WORKING SET) : 0.192 REMARK 3 FREE R VALUE : 0.216 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.200 REMARK 3 FREE R VALUE TEST SET COUNT : 1405 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 15 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.40 REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 REFLECTION IN BIN (WORKING SET) : 1178 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE SET COUNT : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 520 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 15 REMARK 3 SOLVENT ATOMS : 51 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 20.40 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 15.27 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.20000 REMARK 3 B22 (A**2) : -0.20000 REMARK 3 B33 (A**2) : 0.30000 REMARK 3 B12 (A**2) : -0.10000 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): 0.068 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.068 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.059 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.464 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.959 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.951 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 549 ; 0.013 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): 435 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 747 ; 1.669 ; 1.955 REMARK 3 BOND ANGLES OTHERS (DEGREES): 1025 ; 0.748 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 65 ; 4.658 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 94 ;13.425 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): NULL ; NULL ; NULL REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 71 ; 0.097 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 609 ; 0.008 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): 108 ; 0.003 ; 0.020 REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 112 ; 0.199 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): 405 ; 0.206 ; 0.300 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): 48 ; 0.155 ; 0.500 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): 21 ; 0.500 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): 13 ; 0.228 ; 0.300 REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 8 ; 0.174 ; 0.500 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): 327 ; 1.151 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 523 ; 2.141 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 222 ; 2.794 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 224 ; 4.106 ; 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 : NULL REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH 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: NULL REMARK 4 REMARK 4 1T7E COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 12-MAY-04. REMARK 100 THE RCSB ID CODE IS RCSB022405. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 20-NOV-00 REMARK 200 TEMPERATURE (KELVIN) : 283 REMARK 200 PH : 4.6 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : PHOTON FACTORY REMARK 200 BEAMLINE : BL-18B REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0 REMARK 200 MONOCHROMATOR : SILICON (111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13889 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.400 REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 100.0 REMARK 200 DATA REDUNDANCY : 7.000 REMARK 200 R MERGE (I) : 0.05300 REMARK 200 R SYM (I) : 0.05300 REMARK 200 FOR THE DATA SET : 7.9000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.40 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.48 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 4.70 REMARK 200 R MERGE FOR SHELL (I) : 0.35500 REMARK 200 R SYM FOR SHELL (I) : 0.35500 REMARK 200 FOR SHELL : 2.000 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: CNS REMARK 200 STARTING MODEL: PDB ENTRY 1SN1 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 46.50 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.30 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: SODIUM PHOSPHATE, PEG400, PH 4.6, REMARK 280 VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 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+2/3 REMARK 290 3555 -X+Y,-X,Z+1/3 REMARK 290 4555 Y,X,-Z REMARK 290 5555 X-Y,-Y,-Z+1/3 REMARK 290 6555 -X,-X+Y,-Z+2/3 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 35.83200 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 17.91600 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 17.91600 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 35.83200 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: 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 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 ND2 ASN A 65 O HOH A 150 2.02 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 SER A 66 8.54 -63.50 REMARK 500 ALA A 17 -50.97 -132.40 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 301 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 302 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 303 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1SN1 RELATED DB: PDB REMARK 900 STRUCTURE OF SCORPION NEUROTOXIN BMK M1 REMARK 900 RELATED ID: 1T7A RELATED DB: PDB REMARK 900 THE SAME PROTEIN, K8D MUTANT REMARK 900 RELATED ID: 1T7B RELATED DB: PDB REMARK 900 THE SAME PROTEIN, K8Q MUTANT DBREF 1T7E A 1 64 UNP P45697 SCX1_MESMA 20 83 SEQADV 1T7E ASN A 65 UNP P45697 CLONING ARTIFACT SEQADV 1T7E SER A 66 UNP P45697 CLONING ARTIFACT SEQADV 1T7E SER A 9 UNP P45697 PRO 28 ENGINEERED SEQRES 1 A 66 ASN SER VAL ARG ASP ALA TYR ILE ALA LYS SER HIS ASN SEQRES 2 A 66 CYS VAL TYR GLU CYS ALA ARG ASN GLU TYR CYS ASN ASP SEQRES 3 A 66 LEU CYS THR LYS ASN GLY ALA LYS SER GLY TYR CYS GLN SEQRES 4 A 66 TRP VAL GLY LYS TYR GLY ASN GLY CYS TRP CYS ILE GLU SEQRES 5 A 66 LEU PRO ASP ASN VAL PRO ILE ARG VAL PRO GLY LYS CYS SEQRES 6 A 66 HIS HET PO4 A 301 5 HET PO4 A 302 5 HET PO4 A 303 5 HETNAM PO4 PHOSPHATE ION FORMUL 2 PO4 3(O4 P 3-) FORMUL 5 HOH *51(H2 O) HELIX 1 1 ARG A 18 ASN A 29 1 12 SHEET 1 A 3 VAL A 1 TYR A 5 0 SHEET 2 A 3 GLY A 43 PRO A 52 -1 O CYS A 48 N ALA A 4 SHEET 3 A 3 SER A 33 GLY A 40 -1 N TYR A 35 O TRP A 47 SHEET 1 B 2 ALA A 7 LYS A 8 0 SHEET 2 B 2 CYS A 12 VAL A 13 -1 O CYS A 12 N LYS A 8 SSBOND *** CYS A 12 CYS A 63 1555 1555 2.04 SSBOND *** CYS A 16 CYS A 36 1555 1555 2.03 SSBOND *** CYS A 22 CYS A 46 1555 1555 2.02 SSBOND *** CYS A 26 CYS A 48 1555 1555 2.05 LINK OE1BGLN A 37 O3 PO4 A 303 1555 1555 1.77 CISPEP 1 SER A 9 HIS A 10 0 -3.52 SITE *** AC1 7 HIS A 10 LYS A 62 HIS A 64 ASN A 65 SITE *** AC1 7 HOH A 102 HOH A 106 HOH A 117 SITE *** AC2 6 CYS A 12 VAL A 13 TYR A 42 ARG A 58 SITE *** AC2 6 CYS A 63 HOH A 151 SITE *** AC3 6 SER A 9 HIS A 10 TYR A 35 CYS A 36 SITE *** AC3 6 GLN A 37 TRP A 38 CRYST1 46.907 46.907 53.748 90.00 90.00 120.00 P 32 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 0.021319 0.012308 0.000000 0.00000 SCALE2 0.000000 0.024617 0.000000 0.00000 SCALE3 0.000000 0.000000 0.018605 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 Set 1.1: A 35 TYR OH : rot 37:sc= 0.481 USER MOD Set 1.2: A 37 GLN B:FLIP amide:sc= -22.8! C(o=-30!,f=-22!) USER MOD Set 2.1: A 5 TYR OH : rot 180:sc= 0.403 USER MOD Set 2.2: A 37 GLN A: amide:sc= -0.317 K(o=0.086,f=-2!) USER MOD Single : A 8 LYS NZ :NH3+ -109:sc= 0.324 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0.554 K(o=0.55,f=-5!) USER MOD Single : A 11 ASN :FLIP amide:sc= 0.0215 F(o=-5.2!,f=0.021) USER MOD Single : A 14 TYR OH : rot 180:sc= 1.27 USER MOD Single : A 19 ASN : amide:sc= 0.591 K(o=0.59,f=-5.6!) USER MOD Single : A 21 TYR OH : rot 30:sc= 0.841 USER MOD Single : A 23 ASN : amide:sc= 0.875 K(o=0.88,f=-1.4!) USER MOD Single : A 27 THR OG1 : rot -76:sc= 0.477 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN :FLIP amide:sc= 1.03 F(o=0,f=1) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -121:sc= 2.2 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0.0798 K(o=0.08,f=-4.4!) USER MOD Single : A 54 ASN : amide:sc= -0.403 K(o=-0.4,f=-1.5!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= 0.413 K(o=0.41,f=-1.7) USER MOD Single : A 65 ASN : amide:sc= -1.37! C(o=-1.4!,f=-4.3!) USER MOD Single : A 66 SER OG : rot 180:sc= 0.00928 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 65 -40.931 45.227 -45.597 1.00 34.53 N ATOM 2 CA ASN A 65 -40.407 46.322 -46.464 1.00 33.85 C ATOM 3 C ASN A 65 -40.738 46.146 -47.939 1.00 32.68 C ATOM 4 O ASN A 65 -41.528 45.294 -48.343 1.00 33.88 O ATOM 5 CB ASN A 65 -38.879 46.423 -46.349 1.00 34.63 C ATOM 6 CG ASN A 65 -38.431 47.087 -45.080 1.00 34.35 C ATOM 7 OD1 ASN A 65 -38.521 48.313 -44.921 1.00 36.84 O ATOM 8 ND2 ASN A 65 -37.881 46.289 -44.176 1.00 37.27 N ATOM 0 HA ASN A 65 -40.844 47.126 -46.143 1.00 33.85 H new ATOM 0 HB2 ASN A 65 -38.496 45.533 -46.395 1.00 34.63 H new ATOM 0 HB3 ASN A 65 -38.534 46.920 -47.108 1.00 34.63 H new ATOM 0 HD21 ASN A 65 -37.569 46.618 -43.445 1.00 37.27 H new ATOM 0 HD22 ASN A 65 -37.836 45.442 -44.320 1.00 37.27 H new ATOM 9 N SER A 66 -40.150 47.055 -48.695 1.00 30.94 N ATOM 10 CA SER A 66 -40.062 47.077 -50.132 1.00 28.36 C ATOM 11 C SER A 66 -39.300 45.962 -50.868 1.00 25.85 C ATOM 12 O SER A 66 -39.009 46.124 -52.056 1.00 25.07 O ATOM 13 CB SER A 66 -39.288 48.337 -50.462 1.00 28.98 C ATOM 14 OG SER A 66 -38.030 48.283 -49.803 1.00 30.70 O ATOM 0 H SER A 66 -39.758 47.735 -48.344 1.00 30.94 H new ATOM 0 HA SER A 66 -40.982 46.988 -50.426 1.00 28.36 H new ATOM 0 HB2 SER A 66 -39.163 48.413 -51.421 1.00 28.98 H new ATOM 0 HB3 SER A 66 -39.784 49.121 -50.177 1.00 28.98 H new ATOM 0 HG SER A 66 -37.591 48.977 -49.980 1.00 30.70 H new ATOM 15 N VAL A 1 -38.881 44.903 -50.175 1.00 22.70 N ATOM 16 CA VAL A 1 -38.235 43.768 -50.865 1.00 21.30 C ATOM 17 C VAL A 1 -38.785 42.477 -50.324 1.00 19.85 C ATOM 18 O VAL A 1 -39.246 42.397 -49.186 1.00 20.54 O ATOM 19 CB VAL A 1 -36.702 43.742 -50.739 1.00 20.93 C ATOM 20 CG1 VAL A 1 -36.062 44.949 -51.408 1.00 21.65 C ATOM 21 CG2 VAL A 1 -36.282 43.627 -49.292 1.00 21.89 C ATOM 0 H VAL A 1 -38.956 44.816 -49.323 1.00 22.70 H new ATOM 0 HA VAL A 1 -38.436 43.879 -51.808 1.00 21.30 H new ATOM 0 HB VAL A 1 -36.383 42.954 -51.207 1.00 20.93 H new ATOM 0 HG11 VAL A 1 -35.098 44.901 -51.310 1.00 21.65 H new ATOM 0 HG12 VAL A 1 -36.291 44.956 -52.351 1.00 21.65 H new ATOM 0 HG13 VAL A 1 -36.389 45.762 -50.991 1.00 21.65 H new ATOM 0 HG21 VAL A 1 -35.314 43.612 -49.236 1.00 21.89 H new ATOM 0 HG22 VAL A 1 -36.623 44.387 -48.795 1.00 21.89 H new ATOM 0 HG23 VAL A 1 -36.640 42.808 -48.915 1.00 21.89 H new ATOM 22 N ARG A 2 -38.733 41.440 -51.158 1.00 17.67 N ATOM 23 CA ARG A 2 -39.268 40.142 -50.778 1.00 16.58 C ATOM 24 C ARG A 2 -38.525 39.055 -51.516 1.00 14.73 C ATOM 25 O ARG A 2 -37.970 39.284 -52.590 1.00 14.59 O ATOM 26 CB ARG A 2 -40.742 40.023 -51.148 1.00 17.90 C ATOM 27 CG ARG A 2 -41.022 40.132 -52.651 1.00 20.12 C ATOM 28 CD ARG A 2 -41.602 41.446 -53.062 1.00 25.04 C ATOM 29 NE ARG A 2 -42.627 41.374 -54.100 1.00 26.18 N ATOM 30 CZ ARG A 2 -42.402 41.487 -55.408 1.00 27.10 C ATOM 31 NH1 ARG A 2 -41.166 41.581 -55.902 1.00 23.29 N ATOM 32 NH2 ARG A 2 -43.436 41.466 -56.236 1.00 28.54 N ATOM 0 H ARG A 2 -38.392 41.470 -51.947 1.00 17.67 H new ATOM 0 HA ARG A 2 -39.165 40.051 -49.818 1.00 16.58 H new ATOM 0 HB2 ARG A 2 -41.078 39.171 -50.827 1.00 17.90 H new ATOM 0 HB3 ARG A 2 -41.238 40.716 -50.685 1.00 17.90 H new ATOM 0 HG2 ARG A 2 -40.195 39.987 -53.137 1.00 20.12 H new ATOM 0 HG3 ARG A 2 -41.632 39.423 -52.910 1.00 20.12 H new ATOM 0 HD2 ARG A 2 -41.983 41.874 -52.280 1.00 25.04 H new ATOM 0 HD3 ARG A 2 -40.883 42.017 -53.376 1.00 25.04 H new ATOM 0 HE ARG A 2 -43.439 41.249 -53.847 1.00 26.18 H new ATOM 0 HH11 ARG A 2 -40.489 41.569 -55.372 1.00 23.29 H new ATOM 0 HH12 ARG A 2 -41.046 41.653 -56.751 1.00 23.29 H new ATOM 0 HH21 ARG A 2 -44.234 41.381 -55.926 1.00 28.54 H new ATOM 0 HH22 ARG A 2 -43.310 41.538 -57.084 1.00 28.54 H new ATOM 33 N ASP A 3 -38.484 37.883 -50.915 1.00 12.72 N ATOM 34 CA ASP A 3 -37.920 36.715 -51.583 1.00 11.51 C ATOM 35 C ASP A 3 -39.073 36.118 -52.381 1.00 10.75 C ATOM 36 O ASP A 3 -40.171 35.957 -51.842 1.00 12.37 O ATOM 37 CB ASP A 3 -37.393 35.715 -50.583 1.00 12.02 C ATOM 38 CG ASP A 3 -36.201 36.180 -49.793 1.00 13.23 C ATOM 39 OD1 ASP A 3 -35.618 37.258 -50.015 1.00 12.37 O ATOM 40 OD2 ASP A 3 -35.767 35.395 -48.903 1.00 16.40 O ATOM 0 H ASP A 3 -38.776 37.736 -50.120 1.00 12.72 H new ATOM 0 HA ASP A 3 -37.169 36.955 -52.148 1.00 11.51 H new ATOM 0 HB2 ASP A 3 -38.106 35.488 -49.965 1.00 12.02 H new ATOM 0 HB3 ASP A 3 -37.155 34.901 -51.054 1.00 12.02 H new ATOM 41 N ALA A 4 -38.846 35.770 -53.646 1.00 9.47 N ATOM 42 CA ALA A 4 -39.959 35.377 -54.490 1.00 9.13 C ATOM 43 C ALA A 4 -39.498 34.803 -55.796 1.00 8.95 C ATOM 44 O ALA A 4 -38.374 35.035 -56.230 1.00 9.56 O ATOM 45 CB ALA A 4 -40.834 36.619 -54.821 1.00 10.68 C ATOM 0 H ALA A 4 -38.073 35.756 -54.023 1.00 9.47 H new ATOM 0 HA ALA A 4 -40.459 34.706 -53.999 1.00 9.13 H new ATOM 0 HB1 ALA A 4 -41.576 36.351 -55.385 1.00 10.68 H new ATOM 0 HB2 ALA A 4 -41.176 37.003 -53.998 1.00 10.68 H new ATOM 0 HB3 ALA A 4 -40.297 37.279 -55.286 1.00 10.68 H new ATOM 46 N TYR A 5 -40.397 34.102 -56.477 1.00 8.56 N ATOM 47 CA TYR A 5 -40.160 33.695 -57.842 1.00 8.31 C ATOM 48 C TYR A 5 -40.448 34.881 -58.760 1.00 7.97 C ATOM 49 O TYR A 5 -41.610 35.292 -58.845 1.00 9.47 O ATOM 50 CB TYR A 5 -41.115 32.552 -58.233 1.00 8.88 C ATOM 51 CG TYR A 5 -40.829 31.219 -57.575 1.00 9.30 C ATOM 52 CD1 TYR A 5 -39.774 30.466 -57.979 1.00 9.74 C ATOM 53 CD2 TYR A 5 -41.632 30.730 -56.586 1.00 9.15 C ATOM 54 CE1 TYR A 5 -39.489 29.235 -57.391 1.00 11.45 C ATOM 55 CE2 TYR A 5 -41.373 29.523 -55.992 1.00 10.83 C ATOM 56 CZ TYR A 5 -40.321 28.774 -56.408 1.00 10.81 C ATOM 57 OH TYR A 5 -40.077 27.530 -55.795 1.00 13.16 O ATOM 0 H TYR A 5 -41.156 33.853 -56.158 1.00 8.56 H new ATOM 0 HA TYR A 5 -39.241 33.396 -57.927 1.00 8.31 H new ATOM 0 HB2 TYR A 5 -42.021 32.817 -58.012 1.00 8.88 H new ATOM 0 HB3 TYR A 5 -41.080 32.435 -59.195 1.00 8.88 H new ATOM 0 HD1 TYR A 5 -39.229 30.779 -58.664 1.00 9.74 H new ATOM 0 HD2 TYR A 5 -42.369 31.225 -56.310 1.00 9.15 H new ATOM 0 HE1 TYR A 5 -38.750 28.739 -57.661 1.00 11.45 H new ATOM 0 HE2 TYR A 5 -41.918 29.217 -55.304 1.00 10.83 H new ATOM 0 HH TYR A 5 -40.666 27.383 -55.215 1.00 13.16 H new ATOM 58 N ILE A 6 -39.459 35.389 -59.459 1.00 8.37 N ATOM 59 CA ILE A 6 -39.683 36.452 -60.412 1.00 9.26 C ATOM 60 C ILE A 6 -40.546 35.888 -61.531 1.00 9.74 C ATOM 61 O ILE A 6 -40.383 34.758 -61.957 1.00 10.26 O ATOM 62 CB ILE A 6 -38.339 37.013 -60.911 1.00 10.01 C ATOM 63 CG1 ILE A 6 -38.559 38.190 -61.852 1.00 11.69 C ATOM 64 CG2 ILE A 6 -37.449 35.963 -61.549 1.00 10.20 C ATOM 65 CD1 ILE A 6 -37.279 38.887 -62.246 1.00 14.27 C ATOM 0 H ILE A 6 -38.641 35.130 -59.397 1.00 8.37 H new ATOM 0 HA ILE A 6 -40.148 37.201 -60.008 1.00 9.26 H new ATOM 0 HB ILE A 6 -37.865 37.325 -60.125 1.00 10.01 H new ATOM 0 HG12 ILE A 6 -39.009 37.877 -62.652 1.00 11.69 H new ATOM 0 HG13 ILE A 6 -39.151 38.830 -61.426 1.00 11.69 H new ATOM 0 HG21 ILE A 6 -36.621 36.375 -61.842 1.00 10.20 H new ATOM 0 HG22 ILE A 6 -37.252 35.268 -60.901 1.00 10.20 H new ATOM 0 HG23 ILE A 6 -37.904 35.574 -62.312 1.00 10.20 H new ATOM 0 HD11 ILE A 6 -37.482 39.624 -62.843 1.00 14.27 H new ATOM 0 HD12 ILE A 6 -36.838 39.227 -61.452 1.00 14.27 H new ATOM 0 HD13 ILE A 6 -36.694 38.258 -62.697 1.00 14.27 H new ATOM 66 N ALA A 7 -41.495 36.705 -61.999 1.00 11.03 N ATOM 67 CA ALA A 7 -42.426 36.223 -63.013 1.00 11.69 C ATOM 68 C ALA A 7 -42.264 36.861 -64.368 1.00 13.47 C ATOM 69 O ALA A 7 -41.800 37.999 -64.487 1.00 14.55 O ATOM 70 CB ALA A 7 -43.854 36.401 -62.544 1.00 13.75 C ATOM 0 H ALA A 7 -41.612 37.519 -61.748 1.00 11.03 H new ATOM 0 HA ALA A 7 -42.213 35.284 -63.127 1.00 11.69 H new ATOM 0 HB1 ALA A 7 -44.462 36.077 -63.227 1.00 13.75 H new ATOM 0 HB2 ALA A 7 -43.991 35.899 -61.725 1.00 13.75 H new ATOM 0 HB3 ALA A 7 -44.026 37.341 -62.379 1.00 13.75 H new ATOM 71 N LYS A 8 -42.708 36.142 -65.389 1.00 14.68 N ATOM 72 CA LYS A 8 -42.823 36.710 -66.740 1.00 16.90 C ATOM 73 C LYS A 8 -44.279 36.545 -67.140 1.00 17.70 C ATOM 74 O LYS A 8 -44.970 35.666 -66.627 1.00 18.68 O ATOM 75 CB LYS A 8 -41.889 36.031 -67.701 1.00 17.99 C ATOM 76 CG LYS A 8 -42.039 34.551 -67.794 1.00 20.38 C ATOM 77 CD LYS A 8 -41.099 34.010 -68.856 1.00 23.19 C ATOM 78 CE LYS A 8 -41.332 32.523 -69.086 1.00 27.63 C ATOM 79 NZ LYS A 8 -40.455 31.986 -70.165 1.00 31.01 N ATOM 0 H LYS A 8 -42.951 35.319 -65.328 1.00 14.68 H new ATOM 0 HA LYS A 8 -42.567 37.646 -66.756 1.00 16.90 H new ATOM 0 HB2 LYS A 8 -42.023 36.411 -68.583 1.00 17.99 H new ATOM 0 HB3 LYS A 8 -40.977 36.233 -67.441 1.00 17.99 H new ATOM 0 HG2 LYS A 8 -41.843 34.142 -66.937 1.00 20.38 H new ATOM 0 HG3 LYS A 8 -42.956 34.323 -68.014 1.00 20.38 H new ATOM 0 HD2 LYS A 8 -41.231 34.494 -69.686 1.00 23.19 H new ATOM 0 HD3 LYS A 8 -40.180 34.158 -68.585 1.00 23.19 H new ATOM 0 HE2 LYS A 8 -41.165 32.038 -68.262 1.00 27.63 H new ATOM 0 HE3 LYS A 8 -42.261 32.374 -69.320 1.00 27.63 H new ATOM 0 HZ1 LYS A 8 -40.947 31.802 -70.883 1.00 31.01 H new ATOM 0 HZ2 LYS A 8 -39.838 32.592 -70.376 1.00 31.01 H new ATOM 0 HZ3 LYS A 8 -40.055 31.243 -69.881 1.00 31.01 H new ATOM 80 N SER A 9 -44.770 37.408 -68.027 1.00 18.07 N ATOM 81 CA SER A 9 -46.185 37.393 -68.384 1.00 18.66 C ATOM 82 C SER A 9 -46.540 36.004 -68.862 1.00 18.06 C ATOM 83 O SER A 9 -45.722 35.393 -69.561 1.00 18.51 O ATOM 84 CB SER A 9 -46.433 38.411 -69.492 1.00 19.34 C ATOM 85 OG SER A 9 -47.764 38.329 -69.970 1.00 22.58 O ATOM 0 H SER A 9 -44.303 38.007 -68.431 1.00 18.07 H new ATOM 0 HA SER A 9 -46.734 37.624 -67.618 1.00 18.66 H new ATOM 0 HB2 SER A 9 -46.260 39.305 -69.158 1.00 19.34 H new ATOM 0 HB3 SER A 9 -45.814 38.256 -70.222 1.00 19.34 H new ATOM 0 HG SER A 9 -47.879 38.898 -70.577 1.00 22.58 H new ATOM 86 N HIS A 10 -47.700 35.449 -68.488 1.00 15.51 N ATOM 87 CA HIS A 10 -48.701 36.008 -67.572 1.00 13.41 C ATOM 88 C HIS A 10 -48.722 35.068 -66.341 1.00 12.19 C ATOM 89 O HIS A 10 -49.312 33.984 -66.363 1.00 12.75 O ATOM 90 CB HIS A 10 -50.062 36.008 -68.293 1.00 13.23 C ATOM 91 CG HIS A 10 -51.225 36.425 -67.459 1.00 11.76 C ATOM 92 ND1 HIS A 10 -52.016 37.507 -67.792 1.00 10.94 N ATOM 93 CD2 HIS A 10 -51.798 35.864 -66.373 1.00 11.15 C ATOM 94 CE1 HIS A 10 -53.009 37.593 -66.931 1.00 10.20 C ATOM 95 NE2 HIS A 10 -52.897 36.612 -66.046 1.00 10.49 N ATOM 0 H HIS A 10 -47.938 34.678 -68.786 1.00 15.51 H new ATOM 0 HA HIS A 10 -48.503 36.917 -67.298 1.00 13.41 H new ATOM 0 HB2 HIS A 10 -50.005 36.599 -69.060 1.00 13.23 H new ATOM 0 HB3 HIS A 10 -50.231 35.116 -68.634 1.00 13.23 H new ATOM 0 HD2 HIS A 10 -51.499 35.105 -65.927 1.00 11.15 H new ATOM 0 HE1 HIS A 10 -53.680 38.237 -66.942 1.00 10.20 H new ATOM 0 HE2 HIS A 10 -53.424 36.470 -65.381 1.00 10.49 H new ATOM 96 N ASN A 11 -48.071 35.496 -65.267 1.00 10.79 N ATOM 97 CA ASN A 11 -48.007 34.740 -64.014 1.00 10.66 C ATOM 98 C ASN A 11 -47.261 33.412 -64.163 1.00 10.69 C ATOM 99 O ASN A 11 -47.759 32.396 -63.720 1.00 11.03 O ATOM 100 CB ASN A 11 -49.428 34.502 -63.474 1.00 10.68 C ATOM 101 CG ASN A 11 -49.463 34.242 -61.977 1.00 13.92 C ATOM 102 OD1 ASN A 11 -48.356 34.390 -61.319 1.00 20.56 O flip ATOM 103 ND2 ASN A 11 -50.536 33.959 -61.414 1.00 9.81 N flip ATOM 0 H ASN A 11 -47.647 36.244 -65.241 1.00 10.79 H new ATOM 0 HA ASN A 11 -47.502 35.273 -63.380 1.00 10.66 H new ATOM 0 HB2 ASN A 11 -49.978 35.275 -63.675 1.00 10.68 H new ATOM 0 HB3 ASN A 11 -49.821 33.746 -63.937 1.00 10.68 H new ATOM 0 HD21 ASN A 11 -51.254 33.867 -61.878 1.00 9.81 H new ATOM 0 HD22 ASN A 11 -50.559 33.855 -60.561 1.00 9.81 H new ATOM 104 N CYS A 12 -46.094 33.475 -64.801 1.00 10.92 N ATOM 105 CA CYS A 12 -45.249 32.298 -65.037 1.00 10.89 C ATOM 106 C CYS A 12 -43.877 32.473 -64.406 1.00 10.55 C ATOM 107 O CYS A 12 -43.320 33.563 -64.407 1.00 12.76 O ATOM 108 CB CYS A 12 -45.037 32.082 -66.536 1.00 11.35 C ATOM 109 SG CYS A 12 -46.574 31.875 -67.460 1.00 12.41 S ANISOU 109 SG CYS A 12 1496 1696 1523 201 -524 -201 S ATOM 0 H CYS A 12 -45.765 34.206 -65.113 1.00 10.92 H new ATOM 0 HA CYS A 12 -45.705 31.539 -64.641 1.00 10.89 H new ATOM 0 HB2 CYS A 12 -44.550 32.838 -66.898 1.00 11.35 H new ATOM 0 HB3 CYS A 12 -44.481 31.298 -66.667 1.00 11.35 H new ATOM 110 N VAL A 13 -43.312 31.388 -63.889 1.00 10.97 N ATOM 111 CA VAL A 13 -41.941 31.431 -63.384 1.00 10.64 C ATOM 112 C VAL A 13 -40.983 31.371 -64.564 1.00 11.36 C ATOM 113 O VAL A 13 -41.367 31.024 -65.694 1.00 12.95 O ATOM 114 CB VAL A 13 -41.611 30.271 -62.380 1.00 11.24 C ATOM 115 CG1 VAL A 13 -42.507 30.365 -61.187 1.00 12.07 C ATOM 116 CG2 VAL A 13 -41.710 28.916 -63.039 1.00 13.87 C ATOM 0 H VAL A 13 -43.699 30.623 -63.821 1.00 10.97 H new ATOM 0 HA VAL A 13 -41.841 32.260 -62.890 1.00 10.64 H new ATOM 0 HB VAL A 13 -40.692 30.371 -62.088 1.00 11.24 H new ATOM 0 HG11 VAL A 13 -42.300 29.647 -60.569 1.00 12.07 H new ATOM 0 HG12 VAL A 13 -42.371 31.219 -60.747 1.00 12.07 H new ATOM 0 HG13 VAL A 13 -43.432 30.291 -61.470 1.00 12.07 H new ATOM 0 HG21 VAL A 13 -41.500 28.225 -62.391 1.00 13.87 H new ATOM 0 HG22 VAL A 13 -42.611 28.783 -63.373 1.00 13.87 H new ATOM 0 HG23 VAL A 13 -41.082 28.868 -63.777 1.00 13.87 H new ATOM 117 N TYR A 14 -39.731 31.725 -64.306 1.00 10.36 N ATOM 118 CA TYR A 14 -38.684 31.499 -65.287 1.00 11.19 C ATOM 119 C TYR A 14 -38.099 30.117 -65.036 1.00 12.79 C ATOM 120 O TYR A 14 -37.401 29.909 -64.040 1.00 13.04 O ATOM 121 CB TYR A 14 -37.594 32.537 -65.190 1.00 12.52 C ATOM 122 CG TYR A 14 -37.899 33.878 -65.738 1.00 11.50 C ATOM 123 CD1 TYR A 14 -38.679 34.801 -65.051 1.00 12.35 C ATOM 124 CD2 TYR A 14 -37.325 34.274 -66.926 1.00 14.36 C ATOM 125 CE1 TYR A 14 -38.899 36.072 -65.568 1.00 13.38 C ATOM 126 CE2 TYR A 14 -37.540 35.542 -67.430 1.00 14.16 C ATOM 127 CZ TYR A 14 -38.309 36.422 -66.756 1.00 14.75 C ATOM 128 OH TYR A 14 -38.509 37.672 -67.299 1.00 19.65 O ATOM 0 H TYR A 14 -39.470 32.094 -63.575 1.00 10.36 H new ATOM 0 HA TYR A 14 -39.064 31.562 -66.177 1.00 11.19 H new ATOM 0 HB2 TYR A 14 -37.356 32.639 -64.255 1.00 12.52 H new ATOM 0 HB3 TYR A 14 -36.809 32.195 -65.646 1.00 12.52 H new ATOM 0 HD1 TYR A 14 -39.058 34.565 -64.235 1.00 12.35 H new ATOM 0 HD2 TYR A 14 -36.785 33.679 -67.395 1.00 14.36 H new ATOM 0 HE1 TYR A 14 -39.439 36.678 -65.114 1.00 13.38 H new ATOM 0 HE2 TYR A 14 -37.153 35.790 -68.238 1.00 14.16 H new ATOM 0 HH TYR A 14 -38.085 37.735 -68.021 1.00 19.65 H new ATOM 129 N GLU A 15 -38.375 29.162 -65.919 1.00 14.00 N ATOM 130 CA GLU A 15 -37.849 27.816 -65.832 1.00 15.08 C ATOM 131 C GLU A 15 -36.348 27.856 -65.894 1.00 14.19 C ATOM 132 O GLU A 15 -35.756 28.734 -66.504 1.00 14.53 O ATOM 133 CB GLU A 15 -38.389 26.951 -66.980 1.00 16.09 C ATOM 134 CG GLU A 15 -39.888 26.743 -66.941 1.00 23.04 C ATOM 135 CD GLU A 15 -40.378 25.775 -68.014 1.00 28.42 C ATOM 136 OE1 GLU A 15 -41.586 25.800 -68.337 1.00 34.08 O ATOM 137 OE2 GLU A 15 -39.554 24.986 -68.527 1.00 33.04 O ATOM 0 H GLU A 15 -38.886 29.287 -66.599 1.00 14.00 H new ATOM 0 HA GLU A 15 -38.131 27.426 -64.990 1.00 15.08 H new ATOM 0 HB2 GLU A 15 -38.151 27.365 -67.824 1.00 16.09 H new ATOM 0 HB3 GLU A 15 -37.951 26.086 -66.955 1.00 16.09 H new ATOM 0 HG2 GLU A 15 -40.141 26.406 -66.067 1.00 23.04 H new ATOM 0 HG3 GLU A 15 -40.332 27.598 -67.055 1.00 23.04 H new ATOM 138 N CYS A 16 -35.738 26.902 -65.194 1.00 13.85 N ATOM 139 CA CYS A 16 -34.313 26.911 -65.057 1.00 14.10 C ATOM 140 C CYS A 16 -33.779 25.532 -64.764 1.00 14.16 C ATOM 141 O CYS A 16 -34.513 24.600 -64.445 1.00 15.32 O ATOM 142 CB CYS A 16 -33.953 27.868 -63.898 1.00 14.06 C ATOM 143 SG CYS A 16 -34.599 27.429 -62.243 1.00 13.32 S ANISOU 143 SG CYS A 16 1719 1833 1508 535 -576 -662 S ATOM 0 H CYS A 16 -36.139 26.252 -64.799 1.00 13.85 H new ATOM 0 HA CYS A 16 -33.913 27.207 -65.889 1.00 14.10 H new ATOM 0 HB2 CYS A 16 -32.986 27.925 -63.841 1.00 14.06 H new ATOM 0 HB3 CYS A 16 -34.276 28.754 -64.125 1.00 14.06 H new ATOM 144 N ALA A 17 -32.459 25.484 -64.881 1.00 16.37 N ATOM 145 CA ALA A 17 -31.694 24.325 -64.491 1.00 17.29 C ATOM 146 C ALA A 17 -30.520 24.784 -63.647 1.00 18.11 C ATOM 147 O ALA A 17 -30.315 24.272 -62.547 1.00 19.56 O ATOM 148 CB ALA A 17 -31.190 23.556 -65.701 1.00 18.38 C ATOM 0 H ALA A 17 -31.984 26.130 -65.192 1.00 16.37 H new ATOM 0 HA ALA A 17 -32.266 23.728 -63.984 1.00 17.29 H new ATOM 0 HB1 ALA A 17 -30.681 22.785 -65.406 1.00 18.38 H new ATOM 0 HB2 ALA A 17 -31.945 23.260 -66.234 1.00 18.38 H new ATOM 0 HB3 ALA A 17 -30.622 24.132 -66.237 1.00 18.38 H new ATOM 149 N ARG A 18 -29.764 25.759 -64.147 1.00 18.41 N ATOM 150 CA ARG A 18 -28.540 26.178 -63.472 1.00 18.03 C ATOM 151 C ARG A 18 -28.726 27.446 -62.661 1.00 16.68 C ATOM 152 O ARG A 18 -29.510 28.335 -63.037 1.00 17.78 O ATOM 153 CB ARG A 18 -27.390 26.354 -64.471 1.00 18.83 C ATOM 154 CG ARG A 18 -26.953 25.087 -65.171 1.00 22.91 C ATOM 155 CD ARG A 18 -25.632 25.231 -65.900 1.00 26.16 C ATOM 156 NE ARG A 18 -25.435 26.590 -66.421 1.00 31.24 N ATOM 157 CZ ARG A 18 -24.463 27.425 -66.038 1.00 32.27 C ATOM 158 NH1 ARG A 18 -23.561 27.068 -65.127 1.00 33.37 N ATOM 159 NH2 ARG A 18 -24.384 28.632 -66.578 1.00 33.54 N ATOM 0 H ARG A 18 -29.941 26.188 -64.871 1.00 18.41 H new ATOM 0 HA ARG A 18 -28.314 25.467 -62.852 1.00 18.03 H new ATOM 0 HB2 ARG A 18 -27.658 27.002 -65.141 1.00 18.83 H new ATOM 0 HB3 ARG A 18 -26.627 26.729 -64.003 1.00 18.83 H new ATOM 0 HG2 ARG A 18 -26.879 24.373 -64.518 1.00 22.91 H new ATOM 0 HG3 ARG A 18 -27.638 24.822 -65.805 1.00 22.91 H new ATOM 0 HD2 ARG A 18 -24.905 25.008 -65.297 1.00 26.16 H new ATOM 0 HD3 ARG A 18 -25.597 24.597 -66.633 1.00 26.16 H new ATOM 0 HE ARG A 18 -25.987 26.870 -67.018 1.00 31.24 H new ATOM 0 HH11 ARG A 18 -23.596 26.286 -64.771 1.00 33.37 H new ATOM 0 HH12 ARG A 18 -22.944 27.619 -64.894 1.00 33.37 H new ATOM 0 HH21 ARG A 18 -24.956 28.876 -67.172 1.00 33.54 H new ATOM 0 HH22 ARG A 18 -23.761 29.172 -66.335 1.00 33.54 H new ATOM 160 N ASN A 19 -28.005 27.517 -61.536 1.00 13.88 N ATOM 161 CA ASN A 19 -28.065 28.648 -60.634 1.00 12.55 C ATOM 162 C ASN A 19 -27.623 29.997 -61.202 1.00 13.63 C ATOM 163 O ASN A 19 -28.248 31.011 -60.953 1.00 12.77 O ATOM 164 CB ASN A 19 -27.272 28.334 -59.329 1.00 11.98 C ATOM 165 CG ASN A 19 -28.000 27.385 -58.404 1.00 9.36 C ATOM 166 OD1 ASN A 19 -29.210 27.260 -58.473 1.00 10.95 O ATOM 167 ND2 ASN A 19 -27.263 26.727 -57.510 1.00 9.71 N ATOM 0 H ASN A 19 -27.465 26.898 -61.282 1.00 13.88 H new ATOM 0 HA ASN A 19 -29.012 28.761 -60.456 1.00 12.55 H new ATOM 0 HB2 ASN A 19 -26.412 27.951 -59.564 1.00 11.98 H new ATOM 0 HB3 ASN A 19 -27.094 29.163 -58.858 1.00 11.98 H new ATOM 0 HD21 ASN A 19 -27.640 26.190 -56.954 1.00 9.71 H new ATOM 0 HD22 ASN A 19 -26.411 26.839 -57.489 1.00 9.71 H new ATOM 168 N GLU A 20 -26.539 30.022 -61.986 1.00 14.18 N ATOM 169 CA GLU A 20 -25.968 31.279 -62.488 1.00 14.80 C ATOM 170 C GLU A 20 -26.946 32.116 -63.380 1.00 13.27 C ATOM 171 O GLU A 20 -26.901 33.352 -63.461 1.00 16.03 O ATOM 172 CB GLU A 20 -24.712 30.910 -63.280 1.00 15.78 C ATOM 173 CG GLU A 20 -23.988 32.128 -63.797 1.00 18.88 C ATOM 174 CD GLU A 20 -22.762 31.757 -64.590 1.00 23.49 C ATOM 175 OE1 GLU A 20 -22.198 32.674 -65.198 1.00 26.23 O ATOM 176 OE2 GLU A 20 -22.382 30.573 -64.613 1.00 28.22 O ATOM 0 H GLU A 20 -26.117 29.317 -62.240 1.00 14.18 H new ATOM 0 HA GLU A 20 -25.772 31.851 -61.730 1.00 14.80 H new ATOM 0 HB2 GLU A 20 -24.114 30.396 -62.715 1.00 15.78 H new ATOM 0 HB3 GLU A 20 -24.957 30.340 -64.026 1.00 15.78 H new ATOM 0 HG2 GLU A 20 -24.588 32.648 -64.354 1.00 18.88 H new ATOM 0 HG3 GLU A 20 -23.732 32.693 -63.051 1.00 18.88 H new ATOM 177 N TYR A 21 -27.746 31.350 -64.106 1.00 13.78 N ATOM 178 CA TYR A 21 -28.769 31.947 -64.940 1.00 14.12 C ATOM 179 C TYR A 21 -29.750 32.734 -64.077 1.00 12.54 C ATOM 180 O TYR A 21 -30.082 33.865 -64.379 1.00 13.50 O ATOM 181 CB TYR A 21 -29.514 30.865 -65.688 1.00 15.34 C ATOM 182 CG TYR A 21 -30.786 31.380 -66.336 1.00 18.01 C ATOM 183 CD1 TYR A 21 -30.723 32.302 -67.369 1.00 20.96 C ATOM 184 CD2 TYR A 21 -32.036 30.970 -65.898 1.00 18.71 C ATOM 185 CE1 TYR A 21 -31.880 32.790 -67.966 1.00 22.65 C ATOM 186 CE2 TYR A 21 -33.190 31.450 -66.482 1.00 19.59 C ATOM 187 CZ TYR A 21 -33.107 32.358 -67.508 1.00 21.03 C ATOM 188 OH TYR A 21 -34.249 32.852 -68.097 1.00 24.33 O ATOM 0 H TYR A 21 -27.712 30.491 -64.129 1.00 13.78 H new ATOM 0 HA TYR A 21 -28.347 32.547 -65.575 1.00 14.12 H new ATOM 0 HB2 TYR A 21 -28.935 30.490 -66.370 1.00 15.34 H new ATOM 0 HB3 TYR A 21 -29.734 30.145 -65.076 1.00 15.34 H new ATOM 0 HD1 TYR A 21 -29.894 32.599 -67.668 1.00 20.96 H new ATOM 0 HD2 TYR A 21 -32.098 30.361 -65.198 1.00 18.71 H new ATOM 0 HE1 TYR A 21 -31.827 33.400 -68.666 1.00 22.65 H new ATOM 0 HE2 TYR A 21 -34.021 31.160 -66.182 1.00 19.59 H new ATOM 0 HH TYR A 21 -34.092 33.038 -68.901 1.00 24.33 H new ATOM 189 N CYS A 22 -30.189 32.094 -62.997 1.00 11.99 N ATOM 190 CA CYS A 22 -31.131 32.725 -62.072 1.00 11.26 C ATOM 191 C CYS A 22 -30.491 33.869 -61.300 1.00 11.18 C ATOM 192 O CYS A 22 -31.116 34.878 -61.036 1.00 11.04 O ATOM 193 CB CYS A 22 -31.709 31.722 -61.085 1.00 10.52 C ATOM 194 SG CYS A 22 -32.759 30.474 -61.818 1.00 9.95 S ANISOU 194 SG CYS A 22 1199 1638 943 321 14 -75 S ATOM 0 H CYS A 22 -29.955 31.295 -62.781 1.00 11.99 H new ATOM 0 HA CYS A 22 -31.848 33.080 -62.621 1.00 11.26 H new ATOM 0 HB2 CYS A 22 -30.978 31.282 -60.624 1.00 10.52 H new ATOM 0 HB3 CYS A 22 -32.219 32.203 -60.414 1.00 10.52 H new ATOM 195 N ASN A 23 -29.236 33.710 -60.894 1.00 10.20 N ATOM 196 CA ASN A 23 -28.582 34.807 -60.239 1.00 10.99 C ATOM 197 C ASN A 23 -28.483 36.042 -61.151 1.00 11.11 C ATOM 198 O ASN A 23 -28.721 37.155 -60.701 1.00 13.48 O ATOM 199 CB ASN A 23 -27.206 34.394 -59.730 1.00 12.14 C ATOM 200 CG ASN A 23 -26.605 35.428 -58.838 1.00 13.47 C ATOM 201 OD1 ASN A 23 -27.061 35.642 -57.709 1.00 16.46 O ATOM 202 ND2 ASN A 23 -25.589 36.132 -59.352 1.00 16.86 N ATOM 0 H ASN A 23 -28.767 32.995 -60.988 1.00 10.20 H new ATOM 0 HA ASN A 23 -29.128 35.055 -59.476 1.00 10.99 H new ATOM 0 HB2 ASN A 23 -27.279 33.555 -59.248 1.00 12.14 H new ATOM 0 HB3 ASN A 23 -26.617 34.237 -60.484 1.00 12.14 H new ATOM 0 HD21 ASN A 23 -25.227 36.762 -58.893 1.00 16.86 H new ATOM 0 HD22 ASN A 23 -25.299 35.954 -60.142 1.00 16.86 H new ATOM 203 N ASP A 24 -28.067 35.794 -62.389 1.00 14.12 N ATOM 204 CA ASP A 24 -27.987 36.876 -63.383 1.00 15.72 C ATOM 205 C ASP A 24 -29.331 37.582 -63.599 1.00 15.31 C ATOM 206 O ASP A 24 -29.394 38.797 -63.664 1.00 16.25 O ATOM 207 CB ASP A 24 -27.537 36.275 -64.718 1.00 16.72 C ATOM 208 CG ASP A 24 -26.051 35.913 -64.765 1.00 21.14 C ATOM 209 OD1 ASP A 24 -25.273 36.420 -63.928 1.00 27.31 O ATOM 210 OD2 ASP A 24 -25.595 35.184 -65.667 1.00 26.99 O ATOM 0 H ASP A 24 -27.828 35.019 -62.677 1.00 14.12 H new ATOM 0 HA ASP A 24 -27.358 37.535 -63.050 1.00 15.72 H new ATOM 0 HB2 ASP A 24 -28.061 35.478 -64.897 1.00 16.72 H new ATOM 0 HB3 ASP A 24 -27.730 36.907 -65.428 1.00 16.72 H new ATOM 211 N LEU A 25 -30.377 36.774 -63.746 1.00 14.23 N ATOM 212 CA LEU A 25 -31.730 37.272 -63.969 1.00 14.81 C ATOM 213 C LEU A 25 -32.194 38.107 -62.785 1.00 13.89 C ATOM 214 O LEU A 25 -32.624 39.246 -62.931 1.00 14.78 O ATOM 215 CB LEU A 25 -32.676 36.082 -64.171 1.00 15.12 C ATOM 216 CG LEU A 25 -34.159 36.421 -64.338 1.00 16.39 C ATOM 217 CD1 LEU A 25 -34.388 37.216 -65.616 1.00 18.00 C ATOM 218 CD2 LEU A 25 -35.019 35.170 -64.327 1.00 17.01 C ATOM 0 H LEU A 25 -30.321 35.916 -63.719 1.00 14.23 H new ATOM 0 HA LEU A 25 -31.735 37.834 -64.760 1.00 14.81 H new ATOM 0 HB2 LEU A 25 -32.385 35.590 -64.955 1.00 15.12 H new ATOM 0 HB3 LEU A 25 -32.583 35.486 -63.412 1.00 15.12 H new ATOM 0 HG LEU A 25 -34.423 36.968 -63.582 1.00 16.39 H new ATOM 0 HD11 LEU A 25 -35.332 37.421 -65.705 1.00 18.00 H new ATOM 0 HD12 LEU A 25 -33.880 38.041 -65.579 1.00 18.00 H new ATOM 0 HD13 LEU A 25 -34.098 36.692 -66.379 1.00 18.00 H new ATOM 0 HD21 LEU A 25 -35.951 35.417 -64.434 1.00 17.01 H new ATOM 0 HD22 LEU A 25 -34.753 34.588 -65.056 1.00 17.01 H new ATOM 0 HD23 LEU A 25 -34.903 34.705 -63.484 1.00 17.01 H new ATOM 219 N CYS A 26 -32.068 37.536 -61.590 1.00 12.13 N ATOM 220 CA CYS A 26 -32.528 38.200 -60.397 1.00 12.45 C ATOM 221 C CYS A 26 -31.797 39.508 -60.131 1.00 13.13 C ATOM 222 O CYS A 26 -32.439 40.508 -59.785 1.00 13.90 O ATOM 223 CB CYS A 26 -32.375 37.232 -59.209 1.00 11.91 C ATOM 224 SG CYS A 26 -33.517 35.817 -59.252 1.00 9.59 S ANISOU 224 SG CYS A 26 1343 1201 1098 -141 -114 112 S ATOM 0 H CYS A 26 -31.717 36.762 -61.458 1.00 12.13 H new ATOM 0 HA CYS A 26 -33.460 38.438 -60.520 1.00 12.45 H new ATOM 0 HB2 CYS A 26 -31.464 36.900 -59.190 1.00 11.91 H new ATOM 0 HB3 CYS A 26 -32.515 37.723 -58.384 1.00 11.91 H new ATOM 225 N THR A 27 -30.471 39.502 -60.277 1.00 14.45 N ATOM 226 CA THR A 27 -29.720 40.724 -59.965 1.00 15.65 C ATOM 227 C THR A 27 -29.950 41.830 -60.995 1.00 16.63 C ATOM 228 O THR A 27 -29.985 43.005 -60.632 1.00 17.56 O ATOM 229 CB THR A 27 -28.213 40.434 -59.776 1.00 15.78 C ATOM 230 OG1 THR A 27 -27.636 39.836 -60.943 1.00 18.26 O ATOM 231 CG2 THR A 27 -27.975 39.421 -58.646 1.00 16.39 C ATOM 0 H THR A 27 -30.002 38.832 -60.544 1.00 14.45 H new ATOM 0 HA THR A 27 -30.066 41.052 -59.120 1.00 15.65 H new ATOM 0 HB THR A 27 -27.810 41.294 -59.581 1.00 15.78 H new ATOM 0 HG1 THR A 27 -27.865 39.029 -60.987 1.00 18.26 H new ATOM 0 HG21 THR A 27 -27.023 39.259 -58.551 1.00 16.39 H new ATOM 0 HG22 THR A 27 -28.327 39.775 -57.814 1.00 16.39 H new ATOM 0 HG23 THR A 27 -28.424 38.588 -58.858 1.00 16.39 H new ATOM 232 N LYS A 28 -30.136 41.447 -62.254 1.00 17.83 N ATOM 233 CA LYS A 28 -30.470 42.432 -63.286 1.00 18.97 C ATOM 234 C LYS A 28 -31.705 43.168 -62.854 1.00 19.11 C ATOM 235 O LYS A 28 -31.843 44.395 -63.085 1.00 20.75 O ATOM 236 CB LYS A 28 -30.740 41.716 -64.607 1.00 20.25 C ATOM 237 CG LYS A 28 -30.912 42.611 -65.811 1.00 23.84 C ATOM 238 CD LYS A 28 -30.649 41.830 -67.100 1.00 27.30 C ATOM 239 CE LYS A 28 -31.718 40.772 -67.348 1.00 29.80 C ATOM 240 NZ LYS A 28 -31.616 40.162 -68.711 1.00 32.72 N ATOM 0 H LYS A 28 -30.075 40.635 -62.532 1.00 17.83 H new ATOM 0 HA LYS A 28 -29.734 43.053 -63.407 1.00 18.97 H new ATOM 0 HB2 LYS A 28 -30.007 41.105 -64.781 1.00 20.25 H new ATOM 0 HB3 LYS A 28 -31.541 41.178 -64.507 1.00 20.25 H new ATOM 0 HG2 LYS A 28 -31.811 42.975 -65.825 1.00 23.84 H new ATOM 0 HG3 LYS A 28 -30.302 43.363 -65.752 1.00 23.84 H new ATOM 0 HD2 LYS A 28 -30.621 42.444 -67.850 1.00 27.30 H new ATOM 0 HD3 LYS A 28 -29.779 41.405 -67.049 1.00 27.30 H new ATOM 0 HE2 LYS A 28 -31.640 40.075 -66.678 1.00 29.80 H new ATOM 0 HE3 LYS A 28 -32.595 41.172 -67.241 1.00 29.80 H new ATOM 0 HZ1 LYS A 28 -32.256 39.552 -68.812 1.00 32.72 H new ATOM 0 HZ2 LYS A 28 -31.710 40.796 -69.328 1.00 32.72 H new ATOM 0 HZ3 LYS A 28 -30.820 39.774 -68.804 1.00 32.72 H new ATOM 241 N ASN A 29 -32.617 42.459 -62.195 1.00 17.45 N ATOM 242 CA ASN A 29 -33.896 43.032 -61.764 1.00 17.42 C ATOM 243 C ASN A 29 -33.893 43.657 -60.367 1.00 17.26 C ATOM 244 O ASN A 29 -34.948 43.936 -59.778 1.00 16.99 O ATOM 245 CB ASN A 29 -34.991 41.971 -61.883 1.00 17.35 C ATOM 246 CG ASN A 29 -35.399 41.722 -63.319 1.00 17.53 C ATOM 247 OD1 ASN A 29 -36.468 42.400 -63.745 1.00 20.50 O flip ATOM 248 ND2 ASN A 29 -34.761 40.975 -64.046 1.00 19.96 N flip ATOM 0 H ASN A 29 -32.515 41.632 -61.984 1.00 17.45 H new ATOM 0 HA ASN A 29 -34.070 43.777 -62.360 1.00 17.42 H new ATOM 0 HB2 ASN A 29 -34.678 41.141 -61.490 1.00 17.35 H new ATOM 0 HB3 ASN A 29 -35.767 42.252 -61.373 1.00 17.35 H new ATOM 0 HD21 ASN A 29 -34.078 40.554 -63.737 1.00 19.96 H new ATOM 0 HD22 ASN A 29 -34.995 40.870 -64.867 1.00 19.96 H new ATOM 249 N GLY A 30 -32.698 43.855 -59.820 1.00 17.38 N ATOM 250 CA GLY A 30 -32.555 44.536 -58.552 1.00 17.66 C ATOM 251 C GLY A 30 -32.410 43.708 -57.286 1.00 17.51 C ATOM 252 O GLY A 30 -32.267 44.253 -56.208 1.00 18.85 O ATOM 0 H GLY A 30 -31.957 43.599 -60.174 1.00 17.38 H new ATOM 0 HA2 GLY A 30 -31.778 45.114 -58.615 1.00 17.66 H new ATOM 0 HA3 GLY A 30 -33.328 45.111 -58.439 1.00 17.66 H new ATOM 253 N ALA A 31 -32.511 42.384 -57.396 1.00 16.69 N ATOM 254 CA ALA A 31 -32.377 41.511 -56.234 1.00 15.32 C ATOM 255 C ALA A 31 -30.924 41.391 -55.817 1.00 15.98 C ATOM 256 O ALA A 31 -30.008 41.683 -56.581 1.00 16.28 O ATOM 257 CB ALA A 31 -32.945 40.101 -56.572 1.00 15.06 C ATOM 0 H ALA A 31 -32.657 41.972 -58.137 1.00 16.69 H new ATOM 0 HA ALA A 31 -32.877 41.896 -55.498 1.00 15.32 H new ATOM 0 HB1 ALA A 31 -32.855 39.522 -55.799 1.00 15.06 H new ATOM 0 HB2 ALA A 31 -33.882 40.178 -56.811 1.00 15.06 H new ATOM 0 HB3 ALA A 31 -32.452 39.723 -57.317 1.00 15.06 H new ATOM 258 N LYS A 32 -30.743 40.877 -54.615 1.00 15.34 N ATOM 259 CA LYS A 32 -29.410 40.665 -54.050 1.00 16.33 C ATOM 260 C LYS A 32 -28.726 39.472 -54.727 1.00 14.93 C ATOM 261 O LYS A 32 -27.536 39.511 -55.048 1.00 16.80 O ATOM 262 CB LYS A 32 -29.518 40.446 -52.524 1.00 17.64 C ATOM 263 CG LYS A 32 -28.416 41.132 -51.683 0.50 20.95 C ATOM 264 CD LYS A 32 -28.741 42.595 -51.324 0.50 23.33 C ATOM 265 CE LYS A 32 -29.189 42.791 -49.857 0.50 25.42 C ATOM 266 NZ LYS A 32 -28.101 42.683 -48.838 0.50 25.75 N ATOM 0 H LYS A 32 -31.387 40.638 -54.097 1.00 15.34 H new ATOM 0 HA LYS A 32 -28.867 41.452 -54.212 1.00 16.33 H new ATOM 0 HB2 LYS A 32 -30.382 40.770 -52.225 1.00 17.64 H new ATOM 0 HB3 LYS A 32 -29.495 39.493 -52.346 1.00 17.64 H new ATOM 0 HG2 LYS A 32 -28.282 40.628 -50.865 0.50 20.95 H new ATOM 0 HG3 LYS A 32 -27.580 41.105 -52.174 0.50 20.95 H new ATOM 0 HD2 LYS A 32 -27.957 43.142 -51.490 0.50 23.33 H new ATOM 0 HD3 LYS A 32 -29.441 42.916 -51.913 0.50 23.33 H new ATOM 0 HE2 LYS A 32 -29.604 43.664 -49.775 0.50 25.42 H new ATOM 0 HE3 LYS A 32 -29.871 42.132 -49.652 0.50 25.42 H new ATOM 0 HZ1 LYS A 32 -28.442 42.808 -48.025 0.50 25.75 H new ATOM 0 HZ2 LYS A 32 -27.731 41.875 -48.883 0.50 25.75 H new ATOM 0 HZ3 LYS A 32 -27.482 43.302 -48.998 0.50 25.75 H new ATOM 267 N SER A 33 -29.500 38.423 -55.009 1.00 12.61 N ATOM 268 CA SER A 33 -28.977 37.210 -55.614 1.00 11.61 C ATOM 269 C SER A 33 -30.176 36.388 -56.050 1.00 10.55 C ATOM 270 O SER A 33 -31.314 36.768 -55.836 1.00 10.73 O ATOM 271 CB SER A 33 -28.131 36.392 -54.611 1.00 11.38 C ATOM 272 OG SER A 33 -28.879 35.975 -53.497 1.00 13.97 O ATOM 0 H SER A 33 -30.345 38.400 -54.852 1.00 12.61 H new ATOM 0 HA SER A 33 -28.399 37.436 -56.360 1.00 11.61 H new ATOM 0 HB2 SER A 33 -27.763 35.615 -55.060 1.00 11.38 H new ATOM 0 HB3 SER A 33 -27.380 36.928 -54.311 1.00 11.38 H new ATOM 0 HG SER A 33 -28.530 36.279 -52.796 1.00 13.97 H new ATOM 273 N GLY A 34 -29.911 35.214 -56.609 1.00 9.80 N ATOM 274 CA GLY A 34 -30.977 34.273 -56.907 1.00 9.43 C ATOM 275 C GLY A 34 -30.403 32.925 -57.254 1.00 8.48 C ATOM 276 O GLY A 34 -29.209 32.794 -57.529 1.00 9.23 O ATOM 0 H GLY A 34 -29.123 34.945 -56.822 1.00 9.80 H new ATOM 0 HA2 GLY A 34 -31.569 34.192 -56.143 1.00 9.43 H new ATOM 0 HA3 GLY A 34 -31.512 34.604 -57.646 1.00 9.43 H new ATOM 277 N TYR A 35 -31.242 31.905 -57.234 1.00 7.42 N ATOM 278 CA TYR A 35 -30.797 30.568 -57.577 1.00 7.73 C ATOM 279 C TYR A 35 -31.926 29.800 -58.236 1.00 8.30 C ATOM 280 O TYR A 35 -33.077 30.251 -58.209 1.00 8.53 O ATOM 281 CB TYR A 35 -30.225 29.848 -56.340 1.00 7.93 C ATOM 282 CG TYR A 35 -31.263 29.515 -55.284 1.00 6.91 C ATOM 283 CD1 TYR A 35 -31.947 28.322 -55.300 1.00 9.16 C ATOM 284 CD2 TYR A 35 -31.525 30.373 -54.222 1.00 7.64 C ATOM 285 CE1 TYR A 35 -32.884 28.006 -54.356 1.00 9.59 C ATOM 286 CE2 TYR A 35 -32.481 30.044 -53.254 1.00 7.36 C ATOM 287 CZ TYR A 35 -33.151 28.907 -53.355 1.00 7.41 C ATOM 288 OH TYR A 35 -34.085 28.537 -52.414 1.00 10.61 O ATOM 0 H TYR A 35 -32.074 31.965 -57.025 1.00 7.42 H new ATOM 0 HA TYR A 35 -30.073 30.623 -58.220 1.00 7.73 H new ATOM 0 HB2 TYR A 35 -29.793 29.028 -56.626 1.00 7.93 H new ATOM 0 HB3 TYR A 35 -29.539 30.406 -55.941 1.00 7.93 H new ATOM 0 HD1 TYR A 35 -31.766 27.709 -55.976 1.00 9.16 H new ATOM 0 HD2 TYR A 35 -31.059 31.175 -54.154 1.00 7.64 H new ATOM 0 HE1 TYR A 35 -33.334 27.193 -54.391 1.00 9.59 H new ATOM 0 HE2 TYR A 35 -32.645 30.621 -52.544 1.00 7.36 H new ATOM 0 HH TYR A 35 -34.012 27.716 -52.254 1.00 10.61 H new ATOM 289 N CYS A 36 -31.609 28.660 -58.855 1.00 9.12 N ATOM 290 CA CYS A 36 -32.631 27.805 -59.446 1.00 9.27 C ATOM 291 C CYS A 36 -33.184 26.835 -58.437 1.00 9.88 C ATOM 292 O CYS A 36 -32.455 25.945 -57.949 1.00 10.19 O ATOM 293 CB CYS A 36 -32.049 27.036 -60.634 1.00 10.14 C ATOM 294 SG CYS A 36 -33.259 26.089 -61.527 1.00 14.33 S ANISOU 294 SG CYS A 36 2051 1797 1595 721 -754 -900 S ATOM 0 H CYS A 36 -30.805 28.367 -58.942 1.00 9.12 H new ATOM 0 HA CYS A 36 -33.356 28.374 -59.750 1.00 9.27 H new ATOM 0 HB2 CYS A 36 -31.628 27.664 -61.241 1.00 10.14 H new ATOM 0 HB3 CYS A 36 -31.353 26.440 -60.315 1.00 10.14 H new ATOM 295 N GLN A 37 -34.426 27.013 -58.035 1.00 10.34 N ATOM 296 CA GLN A 37 -35.084 26.096 -57.136 1.00 11.51 C ATOM 297 C GLN A 37 -35.628 24.928 -57.933 1.00 13.89 C ATOM 298 O GLN A 37 -36.518 25.098 -58.767 1.00 13.90 O ATOM 299 CB GLN A 37 -36.212 26.772 -56.360 1.00 10.60 C ATOM 300 CG AGLN A 37 -36.867 25.785 -55.493 0.70 13.84 C ATOM 301 CG BGLN A 37 -36.949 25.874 -55.337 0.30 10.27 C ATOM 302 CD AGLN A 37 -37.685 26.415 -54.469 0.70 16.05 C ATOM 303 CD BGLN A 37 -36.230 25.717 -53.992 0.30 7.63 C ATOM 304 OE1AGLN A 37 -37.629 27.626 -54.299 0.70 15.88 O ATOM 305 OE1BGLN A 37 -35.767 24.510 -53.700 0.30 6.43 O flip ATOM 306 NE2AGLN A 37 -38.452 25.603 -53.741 0.70 16.83 N ATOM 307 NE2BGLN A 37 -36.125 26.674 -53.225 0.30 7.96 N flip ATOM 0 H GLN A 37 -34.915 27.677 -58.279 1.00 10.34 H new ATOM 0 HA GLN A 37 -34.434 25.785 -56.487 1.00 11.51 H new ATOM 0 HB2AGLN A 37 -35.859 27.502 -55.827 0.70 10.60 H new ATOM 0 HB2BGLN A 37 -35.846 27.538 -55.890 0.30 10.60 H new ATOM 0 HB3AGLN A 37 -36.857 27.155 -56.975 0.70 10.60 H new ATOM 0 HB3BGLN A 37 -36.862 27.112 -56.995 0.30 10.60 H new ATOM 0 HG2AGLN A 37 -37.421 25.199 -56.033 0.70 10.27 H new ATOM 0 HG2BGLN A 37 -37.832 26.243 -55.177 0.30 10.27 H new ATOM 0 HG3AGLN A 37 -36.193 25.229 -55.071 0.70 10.27 H new ATOM 0 HG3BGLN A 37 -37.075 24.995 -55.728 0.30 10.27 H new ATOM 0 HE21AGLN A 37 -38.456 24.758 -53.900 0.70 7.96 H new ATOM 0 HE21BGLN A 37 -36.439 27.442 -53.451 0.30 7.96 H new ATOM 0 HE22AGLN A 37 -38.943 25.924 -53.112 0.70 7.96 H new ATOM 0 HE22BGLN A 37 -35.738 26.574 -52.463 0.30 7.96 H new ATOM 308 N TRP A 38 -35.060 23.735 -57.723 1.00 16.41 N ATOM 309 CA TRP A 38 -35.576 22.517 -58.332 1.00 18.47 C ATOM 310 C TRP A 38 -36.737 21.996 -57.437 1.00 19.90 C ATOM 311 O TRP A 38 -36.683 22.026 -56.214 1.00 21.26 O ATOM 312 CB TRP A 38 -34.442 21.463 -58.501 1.00 17.99 C ATOM 313 CG TRP A 38 -33.434 21.758 -59.590 1.00 18.34 C ATOM 314 CD1 TRP A 38 -32.644 22.839 -59.692 1.00 17.94 C ATOM 315 CD2 TRP A 38 -33.124 20.948 -60.729 1.00 16.01 C ATOM 316 NE1 TRP A 38 -31.852 22.770 -60.809 1.00 18.88 N ATOM 317 CE2 TRP A 38 -32.153 21.614 -61.479 1.00 19.34 C ATOM 318 CE3 TRP A 38 -33.598 19.719 -61.208 1.00 21.34 C ATOM 319 CZ2 TRP A 38 -31.626 21.095 -62.648 1.00 22.08 C ATOM 320 CZ3 TRP A 38 -33.086 19.236 -62.366 1.00 19.13 C ATOM 321 CH2 TRP A 38 -32.112 19.907 -63.072 1.00 21.72 C ATOM 0 H TRP A 38 -34.369 23.616 -57.225 1.00 16.41 H new ATOM 0 HA TRP A 38 -35.915 22.694 -59.224 1.00 18.47 H new ATOM 0 HB2 TRP A 38 -33.969 21.382 -57.658 1.00 17.99 H new ATOM 0 HB3 TRP A 38 -34.848 20.601 -58.683 1.00 17.99 H new ATOM 0 HD1 TRP A 38 -32.635 23.543 -59.084 1.00 17.94 H new ATOM 0 HE1 TRP A 38 -31.266 23.353 -61.048 1.00 18.88 H new ATOM 0 HE3 TRP A 38 -34.249 19.246 -60.742 1.00 21.34 H new ATOM 0 HZ2 TRP A 38 -30.965 21.545 -63.123 1.00 22.08 H new ATOM 0 HZ3 TRP A 38 -33.402 18.426 -62.695 1.00 19.13 H new ATOM 0 HH2 TRP A 38 -31.782 19.535 -63.857 1.00 21.72 H new ATOM 322 N VAL A 39 -37.816 21.557 -58.058 1.00 23.33 N ATOM 323 CA VAL A 39 -38.934 20.934 -57.332 1.00 24.64 C ATOM 324 C VAL A 39 -39.628 21.776 -56.265 1.00 24.91 C ATOM 325 O VAL A 39 -39.881 21.311 -55.147 1.00 26.53 O ATOM 326 CB VAL A 39 -38.542 19.581 -56.685 1.00 25.24 C ATOM 327 CG1 VAL A 39 -39.805 18.791 -56.322 1.00 27.43 C ATOM 328 CG2 VAL A 39 -37.679 18.778 -57.624 1.00 27.24 C ATOM 0 H VAL A 39 -37.931 21.606 -58.909 1.00 23.33 H new ATOM 0 HA VAL A 39 -39.576 20.816 -58.049 1.00 24.64 H new ATOM 0 HB VAL A 39 -38.035 19.757 -55.877 1.00 25.24 H new ATOM 0 HG11 VAL A 39 -39.553 17.946 -55.918 1.00 27.43 H new ATOM 0 HG12 VAL A 39 -40.338 19.303 -55.694 1.00 27.43 H new ATOM 0 HG13 VAL A 39 -40.324 18.623 -57.124 1.00 27.43 H new ATOM 0 HG21 VAL A 39 -37.442 17.935 -57.206 1.00 27.24 H new ATOM 0 HG22 VAL A 39 -38.167 18.605 -58.444 1.00 27.24 H new ATOM 0 HG23 VAL A 39 -36.872 19.276 -57.827 1.00 27.24 H new ATOM 329 N GLY A 40 -39.982 22.996 -56.628 1.00 23.93 N ATOM 330 CA GLY A 40 -40.718 23.873 -55.742 1.00 23.27 C ATOM 331 C GLY A 40 -42.199 23.835 -56.058 1.00 21.98 C ATOM 332 O GLY A 40 -42.683 22.939 -56.763 1.00 21.94 O ATOM 0 H GLY A 40 -39.802 23.339 -57.396 1.00 23.93 H new ATOM 0 HA2 GLY A 40 -40.572 23.606 -54.821 1.00 23.27 H new ATOM 0 HA3 GLY A 40 -40.387 24.781 -55.830 1.00 23.27 H new ATOM 333 N LYS A 41 -42.912 24.815 -55.523 1.00 22.03 N ATOM 334 CA LYS A 41 -44.351 24.927 -55.669 1.00 22.73 C ATOM 335 C LYS A 41 -44.807 24.968 -57.122 1.00 22.22 C ATOM 336 O LYS A 41 -45.886 24.462 -57.461 1.00 23.02 O ATOM 337 CB LYS A 41 -44.821 26.197 -54.927 1.00 23.66 C ATOM 338 CG LYS A 41 -46.285 26.273 -54.588 1.00 26.65 C ATOM 339 CD LYS A 41 -46.602 27.541 -53.766 1.00 29.47 C ATOM 340 CE LYS A 41 -46.070 27.456 -52.334 1.00 31.40 C ATOM 341 NZ LYS A 41 -46.327 28.711 -51.568 1.00 34.33 N ATOM 0 H LYS A 41 -42.564 25.447 -55.055 1.00 22.03 H new ATOM 0 HA LYS A 41 -44.751 24.131 -55.285 1.00 22.73 H new ATOM 0 HB2 LYS A 41 -44.314 26.273 -54.103 1.00 23.66 H new ATOM 0 HB3 LYS A 41 -44.595 26.968 -55.471 1.00 23.66 H new ATOM 0 HG2 LYS A 41 -46.809 26.274 -55.404 1.00 26.65 H new ATOM 0 HG3 LYS A 41 -46.545 25.485 -54.085 1.00 26.65 H new ATOM 0 HD2 LYS A 41 -46.216 28.314 -54.207 1.00 29.47 H new ATOM 0 HD3 LYS A 41 -47.562 27.678 -53.744 1.00 29.47 H new ATOM 0 HE2 LYS A 41 -46.488 26.708 -51.878 1.00 31.40 H new ATOM 0 HE3 LYS A 41 -45.116 27.279 -52.354 1.00 31.40 H new ATOM 0 HZ1 LYS A 41 -46.005 28.626 -50.742 1.00 34.33 H new ATOM 0 HZ2 LYS A 41 -45.926 29.394 -51.974 1.00 34.33 H new ATOM 0 HZ3 LYS A 41 -47.203 28.862 -51.531 1.00 34.33 H new ATOM 342 N TYR A 42 -43.985 25.545 -57.988 1.00 21.46 N ATOM 343 CA TYR A 42 -44.354 25.715 -59.383 1.00 21.06 C ATOM 344 C TYR A 42 -43.386 25.009 -60.294 1.00 21.14 C ATOM 345 O TYR A 42 -43.273 25.331 -61.480 1.00 23.29 O ATOM 346 CB TYR A 42 -44.365 27.193 -59.719 1.00 21.24 C ATOM 347 CG TYR A 42 -45.247 27.997 -58.812 1.00 20.10 C ATOM 348 CD1 TYR A 42 -46.628 27.988 -58.959 1.00 19.03 C ATOM 349 CD2 TYR A 42 -44.719 28.751 -57.800 1.00 18.85 C ATOM 350 CE1 TYR A 42 -47.428 28.725 -58.141 1.00 19.86 C ATOM 351 CE2 TYR A 42 -45.516 29.488 -56.970 1.00 20.32 C ATOM 352 CZ TYR A 42 -46.881 29.465 -57.140 1.00 20.20 C ATOM 353 OH TYR A 42 -47.694 30.190 -56.317 1.00 23.92 O ATOM 0 H TYR A 42 -43.205 25.846 -57.785 1.00 21.46 H new ATOM 0 HA TYR A 42 -45.235 25.330 -59.515 1.00 21.06 H new ATOM 0 HB2 TYR A 42 -43.459 27.537 -59.669 1.00 21.24 H new ATOM 0 HB3 TYR A 42 -44.662 27.308 -60.635 1.00 21.24 H new ATOM 0 HD1 TYR A 42 -47.013 27.469 -59.628 1.00 19.03 H new ATOM 0 HD2 TYR A 42 -43.798 28.762 -57.674 1.00 18.85 H new ATOM 0 HE1 TYR A 42 -48.349 28.722 -58.267 1.00 19.86 H new ATOM 0 HE2 TYR A 42 -45.138 30.002 -56.294 1.00 20.32 H new ATOM 0 HH TYR A 42 -47.228 30.595 -55.748 1.00 23.92 H new ATOM 354 N GLY A 43 -42.703 24.018 -59.757 1.00 20.04 N ATOM 355 CA GLY A 43 -41.755 23.263 -60.541 1.00 19.52 C ATOM 356 C GLY A 43 -40.380 23.866 -60.396 1.00 18.78 C ATOM 357 O GLY A 43 -40.081 24.443 -59.358 1.00 21.42 O ATOM 0 H GLY A 43 -42.775 23.767 -58.938 1.00 20.04 H new ATOM 0 HA2 GLY A 43 -41.744 22.338 -60.249 1.00 19.52 H new ATOM 0 HA3 GLY A 43 -42.021 23.263 -61.474 1.00 19.52 H new ATOM 358 N ASN A 44 -39.551 23.757 -61.415 1.00 16.60 N ATOM 359 CA ASN A 44 -38.238 24.373 -61.361 1.00 16.66 C ATOM 360 C ASN A 44 -38.376 25.828 -61.773 1.00 15.58 C ATOM 361 O ASN A 44 -38.888 26.123 -62.860 1.00 17.34 O ATOM 362 CB ASN A 44 -37.274 23.688 -62.311 1.00 17.74 C ATOM 363 CG ASN A 44 -36.734 22.363 -61.777 1.00 19.97 C ATOM 364 OD1 ASN A 44 -37.300 21.743 -60.888 1.00 23.20 O ATOM 365 ND2 ASN A 44 -35.623 21.935 -62.341 1.00 24.52 N ATOM 0 H ASN A 44 -39.725 23.334 -62.143 1.00 16.60 H new ATOM 0 HA ASN A 44 -37.891 24.294 -60.459 1.00 16.66 H new ATOM 0 HB2 ASN A 44 -37.722 23.530 -63.157 1.00 17.74 H new ATOM 0 HB3 ASN A 44 -36.530 24.284 -62.491 1.00 17.74 H new ATOM 0 HD21 ASN A 44 -35.269 21.194 -62.086 1.00 24.52 H new ATOM 0 HD22 ASN A 44 -35.251 22.397 -62.964 1.00 24.52 H new ATOM 366 N GLY A 45 -37.939 26.738 -60.912 1.00 12.31 N ATOM 367 CA GLY A 45 -38.019 28.150 -61.223 1.00 11.15 C ATOM 368 C GLY A 45 -36.982 28.992 -60.486 1.00 8.88 C ATOM 369 O GLY A 45 -36.496 28.594 -59.423 1.00 8.80 O ATOM 0 H GLY A 45 -37.594 26.556 -60.145 1.00 12.31 H new ATOM 0 HA2 GLY A 45 -37.904 28.271 -62.179 1.00 11.15 H new ATOM 0 HA3 GLY A 45 -38.906 28.474 -61.001 1.00 11.15 H new ATOM 370 N CYS A 46 -36.663 30.152 -61.044 1.00 7.96 N ATOM 371 CA CYS A 46 -35.723 31.054 -60.406 1.00 7.19 C ATOM 372 C CYS A 46 -36.350 31.742 -59.213 1.00 7.11 C ATOM 373 O CYS A 46 -37.375 32.414 -59.301 1.00 8.28 O ATOM 374 CB CYS A 46 -35.285 32.111 -61.402 1.00 6.86 C ATOM 375 SG CYS A 46 -34.226 31.532 -62.725 1.00 10.28 S ANISOU 375 SG CYS A 46 1296 1716 893 278 9 -89 S ATOM 0 H CYS A 46 -36.981 30.434 -61.792 1.00 7.96 H new ATOM 0 HA CYS A 46 -34.963 30.533 -60.103 1.00 7.19 H new ATOM 0 HB2 CYS A 46 -36.077 32.511 -61.794 1.00 6.86 H new ATOM 0 HB3 CYS A 46 -34.820 32.814 -60.921 1.00 6.86 H new ATOM 376 N TRP A 47 -35.682 31.582 -58.083 1.00 6.50 N ATOM 377 CA TRP A 47 -36.036 32.182 -56.800 1.00 6.61 C ATOM 378 C TRP A 47 -35.046 33.284 -56.495 1.00 7.55 C ATOM 379 O TRP A 47 -33.844 33.072 -56.421 1.00 8.67 O ATOM 380 CB TRP A 47 -35.986 31.100 -55.721 1.00 7.61 C ATOM 381 CG TRP A 47 -36.371 31.603 -54.330 1.00 6.79 C ATOM 382 CD1 TRP A 47 -35.533 31.954 -53.323 1.00 7.85 C ATOM 383 CD2 TRP A 47 -37.682 31.798 -53.841 1.00 8.09 C ATOM 384 NE1 TRP A 47 -36.255 32.347 -52.220 1.00 9.17 N ATOM 385 CE2 TRP A 47 -37.586 32.299 -52.534 1.00 9.26 C ATOM 386 CE3 TRP A 47 -38.949 31.648 -54.405 1.00 9.80 C ATOM 387 CZ2 TRP A 47 -38.718 32.567 -51.757 1.00 9.82 C ATOM 388 CZ3 TRP A 47 -40.045 31.975 -53.660 1.00 10.45 C ATOM 389 CH2 TRP A 47 -39.938 32.385 -52.344 1.00 10.28 C ATOM 0 H TRP A 47 -34.973 31.097 -58.037 1.00 6.50 H new ATOM 0 HA TRP A 47 -36.930 32.557 -56.828 1.00 6.61 H new ATOM 0 HB2 TRP A 47 -36.582 30.377 -55.971 1.00 7.61 H new ATOM 0 HB3 TRP A 47 -35.090 30.730 -55.686 1.00 7.61 H new ATOM 0 HD1 TRP A 47 -34.605 31.932 -53.371 1.00 7.85 H new ATOM 0 HE1 TRP A 47 -35.926 32.583 -51.461 1.00 9.17 H new ATOM 0 HE3 TRP A 47 -39.045 31.331 -55.274 1.00 9.80 H new ATOM 0 HZ2 TRP A 47 -38.643 32.857 -50.877 1.00 9.82 H new ATOM 0 HZ3 TRP A 47 -40.888 31.920 -54.049 1.00 10.45 H new ATOM 0 HH2 TRP A 47 -40.710 32.540 -51.850 1.00 10.28 H new ATOM 390 N CYS A 48 -35.570 34.478 -56.330 1.00 7.80 N ATOM 391 CA CYS A 48 -34.772 35.669 -56.068 1.00 8.80 C ATOM 392 C CYS A 48 -34.836 36.105 -54.599 1.00 8.66 C ATOM 393 O CYS A 48 -35.850 36.002 -53.953 1.00 9.98 O ATOM 394 CB CYS A 48 -35.275 36.861 -56.897 1.00 9.41 C ATOM 395 SG CYS A 48 -35.329 36.612 -58.712 1.00 9.60 S ANISOU 395 SG CYS A 48 1305 1207 1134 67 -142 117 S ATOM 0 H CYS A 48 -36.416 34.630 -56.366 1.00 7.80 H new ATOM 0 HA CYS A 48 -33.863 35.428 -56.305 1.00 8.80 H new ATOM 0 HB2 CYS A 48 -36.167 37.090 -56.593 1.00 9.41 H new ATOM 0 HB3 CYS A 48 -34.707 37.625 -56.710 1.00 9.41 H new ATOM 396 N ILE A 49 -33.699 36.582 -54.120 1.00 9.74 N ATOM 397 CA ILE A 49 -33.533 37.049 -52.758 1.00 11.30 C ATOM 398 C ILE A 49 -33.552 38.563 -52.763 1.00 11.47 C ATOM 399 O ILE A 49 -32.775 39.173 -53.480 1.00 11.74 O ATOM 400 CB ILE A 49 -32.186 36.588 -52.193 1.00 11.66 C ATOM 401 CG1 ILE A 49 -32.043 35.072 -52.270 1.00 12.08 C ATOM 402 CG2 ILE A 49 -31.998 37.156 -50.771 1.00 13.69 C ATOM 403 CD1 ILE A 49 -33.062 34.354 -51.499 1.00 12.47 C ATOM 0 H ILE A 49 -32.983 36.644 -54.592 1.00 9.74 H new ATOM 0 HA ILE A 49 -34.249 36.690 -52.211 1.00 11.30 H new ATOM 0 HB ILE A 49 -31.466 36.941 -52.738 1.00 11.66 H new ATOM 0 HG12 ILE A 49 -32.094 34.795 -53.198 1.00 12.08 H new ATOM 0 HG13 ILE A 49 -31.164 34.819 -51.947 1.00 12.08 H new ATOM 0 HG21 ILE A 49 -31.145 36.863 -50.415 1.00 13.69 H new ATOM 0 HG22 ILE A 49 -32.018 38.125 -50.804 1.00 13.69 H new ATOM 0 HG23 ILE A 49 -32.713 36.838 -50.198 1.00 13.69 H new ATOM 0 HD11 ILE A 49 -32.920 33.398 -51.586 1.00 12.47 H new ATOM 0 HD12 ILE A 49 -32.998 34.606 -50.565 1.00 12.47 H new ATOM 0 HD13 ILE A 49 -33.943 34.582 -51.836 1.00 12.47 H new ATOM 404 N GLU A 50 -34.496 39.104 -51.996 1.00 12.23 N ATOM 405 CA GLU A 50 -34.670 40.550 -51.843 1.00 13.64 C ATOM 406 C GLU A 50 -34.909 41.244 -53.181 1.00 13.52 C ATOM 407 O GLU A 50 -34.197 42.155 -53.565 1.00 15.16 O ATOM 408 CB GLU A 50 -33.506 41.156 -51.064 1.00 14.78 C ATOM 409 CG GLU A 50 -33.502 40.732 -49.613 1.00 15.68 C ATOM 410 CD GLU A 50 -32.457 41.431 -48.769 1.00 20.64 C ATOM 411 OE1 GLU A 50 -32.120 42.570 -49.107 1.00 23.70 O ATOM 412 OE2 GLU A 50 -31.978 40.793 -47.802 1.00 25.21 O ATOM 0 H GLU A 50 -35.060 38.638 -51.544 1.00 12.23 H new ATOM 0 HA GLU A 50 -35.474 40.700 -51.321 1.00 13.64 H new ATOM 0 HB2 GLU A 50 -32.670 40.891 -51.478 1.00 14.78 H new ATOM 0 HB3 GLU A 50 -33.554 42.123 -51.116 1.00 14.78 H new ATOM 0 HG2 GLU A 50 -34.378 40.903 -49.233 1.00 15.68 H new ATOM 0 HG3 GLU A 50 -33.355 39.774 -49.566 1.00 15.68 H new ATOM 413 N LEU A 51 -35.925 40.733 -53.887 1.00 13.06 N ATOM 414 CA LEU A 51 -36.394 41.324 -55.118 1.00 13.57 C ATOM 415 C LEU A 51 -37.271 42.528 -54.771 1.00 13.75 C ATOM 416 O LEU A 51 -38.156 42.430 -53.924 1.00 13.83 O ATOM 417 CB LEU A 51 -37.214 40.274 -55.901 1.00 12.70 C ATOM 418 CG LEU A 51 -37.682 40.585 -57.309 1.00 14.52 C ATOM 419 CD1 LEU A 51 -36.531 40.633 -58.264 1.00 14.74 C ATOM 420 CD2 LEU A 51 -38.705 39.528 -57.731 1.00 13.56 C ATOM 0 H LEU A 51 -36.357 40.027 -53.652 1.00 13.06 H new ATOM 0 HA LEU A 51 -35.648 41.613 -55.666 1.00 13.57 H new ATOM 0 HB2 LEU A 51 -36.682 39.464 -55.945 1.00 12.70 H new ATOM 0 HB3 LEU A 51 -38.001 40.068 -55.373 1.00 12.70 H new ATOM 0 HG LEU A 51 -38.097 41.461 -57.324 1.00 14.52 H new ATOM 0 HD11 LEU A 51 -36.858 40.833 -59.155 1.00 14.74 H new ATOM 0 HD12 LEU A 51 -35.908 41.323 -57.986 1.00 14.74 H new ATOM 0 HD13 LEU A 51 -36.080 39.774 -58.271 1.00 14.74 H new ATOM 0 HD21 LEU A 51 -39.012 39.716 -58.631 1.00 13.56 H new ATOM 0 HD22 LEU A 51 -38.292 38.650 -57.708 1.00 13.56 H new ATOM 0 HD23 LEU A 51 -39.460 39.546 -57.122 1.00 13.56 H new ATOM 421 N PRO A 52 -37.041 43.669 -55.421 1.00 15.82 N ATOM 422 CA PRO A 52 -37.870 44.845 -55.115 1.00 17.49 C ATOM 423 C PRO A 52 -39.350 44.575 -55.353 1.00 19.10 C ATOM 424 O PRO A 52 -39.729 43.839 -56.257 1.00 19.05 O ATOM 425 CB PRO A 52 -37.348 45.897 -56.085 1.00 18.29 C ATOM 426 CG PRO A 52 -36.020 45.513 -56.399 1.00 17.86 C ATOM 427 CD PRO A 52 -36.031 43.976 -56.442 1.00 15.90 C ATOM 0 HA PRO A 52 -37.809 45.111 -54.184 1.00 17.49 H new ATOM 0 HB2 PRO A 52 -37.897 45.935 -56.884 1.00 18.29 H new ATOM 0 HB3 PRO A 52 -37.369 46.780 -55.684 1.00 18.29 H new ATOM 0 HG2 PRO A 52 -35.742 45.883 -57.251 1.00 17.86 H new ATOM 0 HG3 PRO A 52 -35.396 45.839 -55.731 1.00 17.86 H new ATOM 0 HD2 PRO A 52 -36.279 43.636 -57.316 1.00 15.90 H new ATOM 0 HD3 PRO A 52 -35.165 43.597 -56.225 1.00 15.90 H new ATOM 428 N ASP A 53 -40.203 45.189 -54.551 1.00 20.80 N ATOM 429 CA ASP A 53 -41.633 44.933 -54.607 1.00 22.89 C ATOM 430 C ASP A 53 -42.315 45.412 -55.888 1.00 23.12 C ATOM 431 O ASP A 53 -43.468 45.046 -56.125 1.00 25.02 O ATOM 432 CB ASP A 53 -42.347 45.537 -53.387 1.00 23.86 C ATOM 433 CG ASP A 53 -42.202 47.038 -53.306 1.00 27.10 C ATOM 434 OD1 ASP A 53 -42.815 47.754 -54.126 1.00 33.75 O ATOM 435 OD2 ASP A 53 -41.503 47.591 -52.443 1.00 35.81 O ATOM 0 H ASP A 53 -39.971 45.767 -53.958 1.00 20.80 H new ATOM 0 HA ASP A 53 -41.713 43.966 -54.600 1.00 22.89 H new ATOM 0 HB2 ASP A 53 -43.289 45.309 -53.424 1.00 23.86 H new ATOM 0 HB3 ASP A 53 -41.990 45.138 -52.578 1.00 23.86 H new ATOM 436 N ASN A 54 -41.642 46.214 -56.706 1.00 23.20 N ATOM 437 CA ASN A 54 -42.241 46.659 -57.976 1.00 23.68 C ATOM 438 C ASN A 54 -41.995 45.678 -59.123 1.00 22.49 C ATOM 439 O ASN A 54 -42.386 45.923 -60.267 1.00 23.48 O ATOM 440 CB ASN A 54 -41.721 48.033 -58.381 1.00 24.39 C ATOM 441 CG ASN A 54 -40.259 48.006 -58.712 1.00 26.81 C ATOM 442 OD1 ASN A 54 -39.427 47.728 -57.842 1.00 30.47 O ATOM 443 ND2 ASN A 54 -39.925 48.264 -59.969 1.00 31.73 N ATOM 0 H ASN A 54 -40.850 46.512 -56.554 1.00 23.20 H new ATOM 0 HA ASN A 54 -43.196 46.703 -57.814 1.00 23.68 H new ATOM 0 HB2 ASN A 54 -42.220 48.353 -59.149 1.00 24.39 H new ATOM 0 HB3 ASN A 54 -41.877 48.662 -57.659 1.00 24.39 H new ATOM 0 HD21 ASN A 54 -39.099 48.242 -60.208 1.00 31.73 H new ATOM 0 HD22 ASN A 54 -40.534 48.454 -60.546 1.00 31.73 H new ATOM 444 N VAL A 55 -41.346 44.556 -58.830 1.00 20.00 N ATOM 445 CA VAL A 55 -41.109 43.560 -59.867 1.00 18.58 C ATOM 446 C VAL A 55 -42.151 42.462 -59.681 1.00 17.55 C ATOM 447 O VAL A 55 -42.288 41.918 -58.586 1.00 16.23 O ATOM 448 CB VAL A 55 -39.692 42.966 -59.737 1.00 17.49 C ATOM 449 CG1 VAL A 55 -39.449 41.911 -60.776 1.00 17.14 C ATOM 450 CG2 VAL A 55 -38.653 44.062 -59.887 1.00 18.76 C ATOM 0 H VAL A 55 -41.040 44.355 -58.052 1.00 20.00 H new ATOM 0 HA VAL A 55 -41.179 43.964 -60.746 1.00 18.58 H new ATOM 0 HB VAL A 55 -39.619 42.560 -58.859 1.00 17.49 H new ATOM 0 HG11 VAL A 55 -38.553 41.555 -60.672 1.00 17.14 H new ATOM 0 HG12 VAL A 55 -40.095 41.196 -60.669 1.00 17.14 H new ATOM 0 HG13 VAL A 55 -39.542 42.300 -61.660 1.00 17.14 H new ATOM 0 HG21 VAL A 55 -37.765 43.680 -59.804 1.00 18.76 H new ATOM 0 HG22 VAL A 55 -38.745 44.479 -60.758 1.00 18.76 H new ATOM 0 HG23 VAL A 55 -38.784 44.729 -59.195 1.00 18.76 H new ATOM 451 N PRO A 56 -42.945 42.158 -60.709 1.00 16.51 N ATOM 452 CA PRO A 56 -43.938 41.093 -60.604 1.00 15.75 C ATOM 453 C PRO A 56 -43.366 39.737 -60.214 1.00 13.03 C ATOM 454 O PRO A 56 -42.281 39.325 -60.651 1.00 12.24 O ATOM 455 CB PRO A 56 -44.509 41.003 -62.017 1.00 17.32 C ATOM 456 CG PRO A 56 -44.344 42.367 -62.586 1.00 19.30 C ATOM 457 CD PRO A 56 -43.081 42.904 -61.977 1.00 17.85 C ATOM 0 HA PRO A 56 -44.580 41.300 -59.907 1.00 15.75 H new ATOM 0 HB2 PRO A 56 -44.035 40.342 -62.546 1.00 17.32 H new ATOM 0 HB3 PRO A 56 -45.442 40.739 -62.003 1.00 17.32 H new ATOM 0 HG2 PRO A 56 -44.280 42.337 -63.553 1.00 19.30 H new ATOM 0 HG3 PRO A 56 -45.103 42.930 -62.369 1.00 19.30 H new ATOM 0 HD2 PRO A 56 -42.318 42.758 -62.558 1.00 17.85 H new ATOM 0 HD3 PRO A 56 -43.141 43.860 -61.821 1.00 17.85 H new ATOM 458 N ILE A 57 -44.158 39.045 -59.409 1.00 12.52 N ATOM 459 CA ILE A 57 -43.808 37.718 -58.913 1.00 11.91 C ATOM 460 C ILE A 57 -44.898 36.706 -59.210 1.00 11.24 C ATOM 461 O ILE A 57 -46.044 37.061 -59.518 1.00 11.87 O ATOM 462 CB ILE A 57 -43.507 37.722 -57.410 1.00 12.53 C ATOM 463 CG1 ILE A 57 -44.756 38.110 -56.608 1.00 15.00 C ATOM 464 CG2 ILE A 57 -42.344 38.614 -57.133 1.00 13.36 C ATOM 465 CD1 ILE A 57 -44.666 37.695 -55.156 1.00 16.30 C ATOM 0 H ILE A 57 -44.920 39.332 -59.132 1.00 12.52 H new ATOM 0 HA ILE A 57 -43.001 37.459 -59.384 1.00 11.91 H new ATOM 0 HB ILE A 57 -43.264 36.828 -57.123 1.00 12.53 H new ATOM 0 HG12 ILE A 57 -44.884 39.070 -56.659 1.00 15.00 H new ATOM 0 HG13 ILE A 57 -45.536 37.698 -57.011 1.00 15.00 H new ATOM 0 HG21 ILE A 57 -42.156 38.615 -56.181 1.00 13.36 H new ATOM 0 HG22 ILE A 57 -41.567 38.292 -57.616 1.00 13.36 H new ATOM 0 HG23 ILE A 57 -42.552 39.516 -57.422 1.00 13.36 H new ATOM 0 HD11 ILE A 57 -45.476 37.961 -54.692 1.00 16.30 H new ATOM 0 HD12 ILE A 57 -44.563 36.732 -55.100 1.00 16.30 H new ATOM 0 HD13 ILE A 57 -43.901 38.126 -54.743 1.00 16.30 H new ATOM 466 N ARG A 58 -44.546 35.424 -59.113 1.00 10.64 N ATOM 467 CA ARG A 58 -45.506 34.323 -59.258 1.00 11.45 C ATOM 468 C ARG A 58 -46.398 34.277 -58.047 1.00 12.41 C ATOM 469 O ARG A 58 -45.918 34.239 -56.920 1.00 12.95 O ATOM 470 CB ARG A 58 -44.753 32.990 -59.393 1.00 10.26 C ATOM 471 CG ARG A 58 -45.563 31.751 -59.733 1.00 11.28 C ATOM 472 CD ARG A 58 -46.108 31.808 -61.133 1.00 12.74 C ATOM 473 NE ARG A 58 -46.629 30.558 -61.640 1.00 13.16 N ATOM 474 CZ ARG A 58 -47.885 30.161 -61.510 1.00 13.30 C ATOM 475 NH1 ARG A 58 -48.740 30.862 -60.785 1.00 16.56 N ATOM 476 NH2 ARG A 58 -48.252 29.039 -62.111 1.00 16.05 N ATOM 0 H ARG A 58 -43.740 35.165 -58.961 1.00 10.64 H new ATOM 0 HA ARG A 58 -46.043 34.467 -60.053 1.00 11.45 H new ATOM 0 HB2 ARG A 58 -44.074 33.099 -60.077 1.00 10.26 H new ATOM 0 HB3 ARG A 58 -44.290 32.823 -58.557 1.00 10.26 H new ATOM 0 HG2 ARG A 58 -45.006 30.963 -59.634 1.00 11.28 H new ATOM 0 HG3 ARG A 58 -46.296 31.661 -59.104 1.00 11.28 H new ATOM 0 HD2 ARG A 58 -46.814 32.473 -61.164 1.00 12.74 H new ATOM 0 HD3 ARG A 58 -45.405 32.114 -61.727 1.00 12.74 H new ATOM 0 HE ARG A 58 -46.085 30.036 -62.055 1.00 13.16 H new ATOM 0 HH11 ARG A 58 -48.482 31.583 -60.393 1.00 16.56 H new ATOM 0 HH12 ARG A 58 -49.554 30.597 -60.705 1.00 16.56 H new ATOM 0 HH21 ARG A 58 -47.680 28.590 -62.570 1.00 16.05 H new ATOM 0 HH22 ARG A 58 -49.062 28.759 -62.042 1.00 16.05 H new ATOM 477 N VAL A 59 -47.695 34.276 -58.312 1.00 13.74 N ATOM 478 CA VAL A 59 -48.702 34.121 -57.272 1.00 15.78 C ATOM 479 C VAL A 59 -49.666 33.033 -57.735 1.00 16.15 C ATOM 480 O VAL A 59 -49.662 32.617 -58.888 1.00 16.47 O ATOM 481 CB VAL A 59 -49.466 35.406 -57.073 1.00 16.72 C ATOM 482 CG1 VAL A 59 -48.525 36.509 -56.778 1.00 18.19 C ATOM 483 CG2 VAL A 59 -50.290 35.681 -58.333 1.00 17.96 C ATOM 0 H VAL A 59 -48.019 34.366 -59.104 1.00 13.74 H new ATOM 0 HA VAL A 59 -48.278 33.888 -56.431 1.00 15.78 H new ATOM 0 HB VAL A 59 -50.070 35.333 -56.317 1.00 16.72 H new ATOM 0 HG11 VAL A 59 -49.021 37.333 -56.651 1.00 18.19 H new ATOM 0 HG12 VAL A 59 -48.028 36.304 -55.971 1.00 18.19 H new ATOM 0 HG13 VAL A 59 -47.908 36.615 -57.519 1.00 18.19 H new ATOM 0 HG21 VAL A 59 -50.788 36.506 -58.221 1.00 17.96 H new ATOM 0 HG22 VAL A 59 -49.697 35.763 -59.096 1.00 17.96 H new ATOM 0 HG23 VAL A 59 -50.908 34.948 -58.482 1.00 17.96 H new ATOM 484 N PRO A 60 -50.503 32.538 -56.821 1.00 18.12 N ATOM 485 CA PRO A 60 -51.482 31.508 -57.178 1.00 19.23 C ATOM 486 C PRO A 60 -52.318 31.919 -58.375 1.00 19.53 C ATOM 487 O PRO A 60 -52.806 33.027 -58.410 1.00 21.09 O ATOM 488 CB PRO A 60 -52.340 31.399 -55.914 1.00 19.89 C ATOM 489 CG PRO A 60 -51.371 31.695 -54.839 1.00 19.84 C ATOM 490 CD PRO A 60 -50.540 32.843 -55.381 1.00 18.44 C ATOM 0 HA PRO A 60 -51.070 30.669 -57.438 1.00 19.23 H new ATOM 0 HB2 PRO A 60 -53.075 32.032 -55.921 1.00 19.89 H new ATOM 0 HB3 PRO A 60 -52.728 30.515 -55.817 1.00 19.89 H new ATOM 0 HG2 PRO A 60 -51.821 31.943 -54.016 1.00 19.84 H new ATOM 0 HG3 PRO A 60 -50.819 30.923 -54.639 1.00 19.84 H new ATOM 0 HD2 PRO A 60 -50.949 33.704 -55.202 1.00 18.44 H new ATOM 0 HD3 PRO A 60 -49.652 32.865 -54.991 1.00 18.44 H new ATOM 491 N GLY A 61 -52.420 31.035 -59.353 1.00 19.98 N ATOM 492 CA GLY A 61 -53.152 31.330 -60.567 1.00 20.22 C ATOM 493 C GLY A 61 -52.529 30.605 -61.735 1.00 20.15 C ATOM 494 O GLY A 61 -51.441 30.034 -61.634 1.00 21.75 O ATOM 0 H GLY A 61 -52.068 30.251 -59.331 1.00 19.98 H new ATOM 0 HA2 GLY A 61 -54.079 31.062 -60.468 1.00 20.22 H new ATOM 0 HA3 GLY A 61 -53.149 32.286 -60.731 1.00 20.22 H new ATOM 495 N LYS A 62 -53.224 30.627 -62.863 1.00 20.37 N ATOM 496 CA LYS A 62 -52.781 29.930 -64.055 1.00 20.41 C ATOM 497 C LYS A 62 -51.744 30.726 -64.849 1.00 18.94 C ATOM 498 O LYS A 62 -51.923 31.906 -65.114 1.00 18.44 O ATOM 499 CB LYS A 62 -53.992 29.594 -64.931 1.00 21.56 C ATOM 500 CG LYS A 62 -53.672 28.727 -66.126 1.00 24.79 C ATOM 501 CD LYS A 62 -54.922 28.419 -66.988 1.00 27.32 C ATOM 502 CE LYS A 62 -55.786 27.300 -66.427 1.00 29.22 C ATOM 503 NZ LYS A 62 -57.009 27.037 -67.278 1.00 29.34 N ATOM 0 H LYS A 62 -53.968 31.048 -62.957 1.00 20.37 H new ATOM 0 HA LYS A 62 -52.343 29.111 -63.773 1.00 20.41 H new ATOM 0 HB2 LYS A 62 -54.657 29.144 -64.387 1.00 21.56 H new ATOM 0 HB3 LYS A 62 -54.392 30.421 -65.242 1.00 21.56 H new ATOM 0 HG2 LYS A 62 -53.006 29.170 -66.674 1.00 24.79 H new ATOM 0 HG3 LYS A 62 -53.280 27.894 -65.821 1.00 24.79 H new ATOM 0 HD2 LYS A 62 -55.458 29.224 -67.066 1.00 27.32 H new ATOM 0 HD3 LYS A 62 -54.637 28.180 -67.884 1.00 27.32 H new ATOM 0 HE2 LYS A 62 -55.259 26.488 -66.363 1.00 29.22 H new ATOM 0 HE3 LYS A 62 -56.064 27.530 -65.527 1.00 29.22 H new ATOM 0 HZ1 LYS A 62 -57.486 26.378 -66.917 1.00 29.34 H new ATOM 0 HZ2 LYS A 62 -57.506 27.774 -67.320 1.00 29.34 H new ATOM 0 HZ3 LYS A 62 -56.755 26.804 -68.099 1.00 29.34 H new ATOM 504 N CYS A 63 -50.644 30.080 -65.188 1.00 17.78 N ATOM 505 CA CYS A 63 -49.609 30.642 -66.027 1.00 17.14 C ATOM 506 C CYS A 63 -50.025 30.427 -67.467 1.00 16.86 C ATOM 507 O CYS A 63 -50.449 29.321 -67.828 1.00 18.26 O ATOM 508 CB CYS A 63 -48.280 29.905 -65.781 1.00 16.66 C ATOM 509 SG CYS A 63 -47.109 29.929 -67.172 1.00 16.22 S ANISOU 509 SG CYS A 63 1988 1760 2412 -34 -715 -384 S ATOM 0 H CYS A 63 -50.475 29.278 -64.928 1.00 17.78 H new ATOM 0 HA CYS A 63 -49.490 31.584 -65.830 1.00 17.14 H new ATOM 0 HB2 CYS A 63 -47.848 30.298 -65.007 1.00 16.66 H new ATOM 0 HB3 CYS A 63 -48.476 28.981 -65.558 1.00 16.66 H new ATOM 510 N HIS A 64 -49.927 31.454 -68.287 1.00 15.52 N ATOM 511 CA HIS A 64 -50.171 31.222 -69.706 1.00 15.74 C ATOM 512 C HIS A 64 -49.417 32.199 -70.562 1.00 16.40 C ATOM 513 O HIS A 64 -48.862 33.208 -70.120 1.00 18.03 O ATOM 514 CB HIS A 64 -51.664 31.236 -70.044 1.00 15.75 C ATOM 515 CG HIS A 64 -52.391 32.388 -69.467 1.00 15.44 C ATOM 516 ND1 HIS A 64 -52.711 33.512 -70.193 1.00 13.84 N ATOM 517 CD2 HIS A 64 -52.918 32.565 -68.238 1.00 15.08 C ATOM 518 CE1 HIS A 64 -53.427 34.324 -69.431 1.00 14.08 C ATOM 519 NE2 HIS A 64 -53.564 33.768 -68.240 1.00 14.33 N ATOM 520 OXT HIS A 64 -49.244 31.939 -71.731 1.00 16.75 O ATOM 0 H HIS A 64 -49.730 32.261 -68.063 1.00 15.52 H new ATOM 0 HA HIS A 64 -49.839 30.333 -69.904 1.00 15.74 H new ATOM 0 HB2 HIS A 64 -51.770 31.247 -71.008 1.00 15.75 H new ATOM 0 HB3 HIS A 64 -52.068 30.415 -69.723 1.00 15.75 H new ATOM 0 HD2 HIS A 64 -52.853 31.976 -67.521 1.00 15.08 H new ATOM 0 HE1 HIS A 64 -53.775 35.147 -69.690 1.00 14.08 H new ATOM 0 HE2 HIS A 64 -53.990 34.108 -67.575 1.00 14.33 H new TER 521 HIS A 64 HETATM 522 P PO4 A 301 -54.971 34.342 -64.638 1.00 15.10 P HETATM 523 O1 PO4 A 301 -56.045 33.931 -63.668 1.00 20.51 O HETATM 524 O2 PO4 A 301 -53.640 33.911 -64.054 1.00 17.62 O HETATM 525 O3 PO4 A 301 -55.001 35.835 -64.878 1.00 15.10 O HETATM 526 O4 PO4 A 301 -55.147 33.549 -65.919 1.00 14.44 O HETATM 527 P PO4 A 302 -45.249 27.673 -64.473 1.00 32.72 P HETATM 528 O1 PO4 A 302 -46.677 27.189 -64.399 1.00 34.02 O HETATM 529 O2 PO4 A 302 -45.150 29.045 -63.810 1.00 22.83 O HETATM 530 O3 PO4 A 302 -44.365 26.573 -63.854 1.00 32.44 O HETATM 531 O4 PO4 A 302 -44.830 27.747 -65.927 1.00 33.16 O HETATM 532 P PO4 A 303 -33.984 24.642 -52.682 0.70 17.25 P HETATM 533 O1 PO4 A 303 -34.589 23.341 -52.178 0.70 19.84 O HETATM 534 O2 PO4 A 303 -32.659 24.831 -51.988 0.70 20.07 O HETATM 535 O3 PO4 A 303 -34.842 25.840 -52.341 0.70 16.17 O HETATM 536 O4 PO4 A 303 -33.857 24.492 -54.211 0.70 19.23 O HETATM 537 O HOH A 101 -38.947 32.474 -61.617 1.00 10.74 O HETATM 538 O HOH A 102 -35.322 32.709 -49.473 1.00 11.17 O HETATM 539 O HOH A 103 -43.311 33.908 -55.688 1.00 14.78 O HETATM 540 O HOH A 104 -24.943 31.091 -59.174 1.00 16.62 O HETATM 541 O HOH A 105 -29.295 33.155 -53.368 1.00 15.82 O HETATM 542 O HOH A 106 -58.671 35.162 -63.427 1.00 18.06 O HETATM 543 O HOH A 107 -27.052 31.247 -57.045 1.00 16.33 O HETATM 544 O HOH A 108 -47.122 39.706 -58.969 1.00 21.21 O HETATM 545 O HOH A 109 -39.499 29.677 -68.522 1.00 27.43 O HETATM 546 O HOH A 110 -27.761 36.902 -51.211 1.00 25.08 O HETATM 547 O HOH A 111 -33.470 35.161 -47.518 1.00 24.29 O HETATM 548 O HOH A 112 -43.380 39.463 -70.223 1.00 43.90 O HETATM 549 O HOH A 113 -39.468 37.602 -48.270 1.00 27.63 O HETATM 550 O HOH A 114 -41.261 26.416 -58.196 1.00 25.40 O HETATM 551 O HOH A 115 -46.462 34.251 -54.172 1.00 30.63 O HETATM 552 O HOH A 116 -41.087 25.354 -64.015 1.00 30.61 O HETATM 553 O HOH A 117 -52.850 35.350 -62.128 1.00 28.67 O HETATM 554 O HOH A 118 -32.552 44.434 -53.447 1.00 25.56 O HETATM 555 O HOH A 119 -35.681 39.899 -67.162 1.00 42.95 O HETATM 556 O HOH A 120 -36.370 30.842 -68.121 1.00 26.97 O HETATM 557 O HOH A 121 -39.851 39.559 -66.004 1.00 29.95 O HETATM 558 O HOH A 122 -30.782 27.690 -66.484 1.00 34.36 O HETATM 559 O HOH A 123 -39.931 49.571 -62.279 1.00 33.75 O HETATM 560 O HOH A 124 -32.396 37.704 -46.555 1.00 34.82 O HETATM 561 O HOH A 125 -35.670 38.245 -47.433 1.00 32.00 O HETATM 562 O HOH A 126 -51.689 27.928 -69.687 1.00 37.96 O HETATM 563 O HOH A 127 -42.053 20.687 -58.272 1.00 38.38 O HETATM 564 O HOH A 128 -39.317 23.006 -64.371 1.00 30.64 O HETATM 565 O HOH A 129 -30.489 45.308 -67.088 1.00 45.70 O HETATM 566 O HOH A 130 -50.324 27.280 -64.037 1.00 33.66 O HETATM 567 O HOH A 131 -29.895 36.933 -47.492 1.00 30.17 O HETATM 568 O HOH A 132 -24.377 35.458 -61.824 1.00 33.82 O HETATM 569 O HOH A 133 -40.313 19.955 -60.253 1.00 47.46 O HETATM 570 O HOH A 134 -54.076 27.611 -61.455 1.00 43.89 O HETATM 571 O HOH A 135 -40.977 38.003 -71.485 1.00 44.28 O HETATM 572 O HOH A 136 -36.625 48.958 -58.003 1.00 50.94 O HETATM 573 O HOH A 137 -32.334 47.158 -55.887 1.00 43.61 O HETATM 574 O HOH A 138 -26.167 31.105 -67.830 1.00 43.25 O HETATM 575 O HOH A 139 -51.294 27.859 -58.988 1.00 45.10 O HETATM 576 O HOH A 140 -23.900 38.575 -58.394 1.00 37.29 O HETATM 577 O HOH A 141 -39.192 41.839 -64.777 1.00 36.41 O HETATM 578 O HOH A 142 -30.179 35.427 -66.961 1.00 32.64 O HETATM 579 O HOH A 143 -46.787 31.402 -54.256 1.00 43.96 O HETATM 580 O HOH A 144 -19.723 30.265 -63.665 1.00 40.70 O HETATM 581 O HOH A 145 -41.547 40.086 -63.185 1.00 27.53 O HETATM 582 O HOH A 146 -42.714 35.408 -51.880 1.00 32.68 O HETATM 583 O HOH A 147 -38.267 48.886 -53.450 1.00 46.78 O HETATM 584 O HOH A 148 -53.608 34.727 -56.635 1.00 34.44 O HETATM 585 O HOH A 149 -39.971 40.292 -46.953 1.00 42.23 O HETATM 586 O HOH A 150 -37.703 47.156 -42.361 1.00 27.83 O HETATM 587 O HOH A 151 -42.827 29.142 -66.972 1.00 28.86 O CONECT 109 509 CONECT 143 294 CONECT 194 375 CONECT 224 395 CONECT 294 143 CONECT 305 535 CONECT 375 194 CONECT 395 224 CONECT 509 109 CONECT 522 523 524 525 526 CONECT 523 522 CONECT 524 522 CONECT 525 522 CONECT 526 522 CONECT 527 528 529 530 531 CONECT 528 527 CONECT 529 527 CONECT 530 527 CONECT 531 527 CONECT 532 533 534 535 536 CONECT 533 532 CONECT 534 532 CONECT 535 305 532 CONECT 536 532 END