USER MOD reduce.3.24.130724 H: found=0, std=0, add=873, rem=0, adj=40 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER HYDROLASE INHIBITOR 21-JAN-10 3LH4 TITLE CRYSTAL STRUCTURE OF SIALOSTATIN L2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: SECRETED CYSTATIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: UNP RESIDUES 19-132; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: IXODES SCAPULARIS; SOURCE 3 ORGANISM_COMMON: BLACKLEGGED TICK, SHOULDER TICK; SOURCE 4 ORGANISM_TAXID: 6945; SOURCE 5 GENE: ISCW_ISCW018602; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)PLYSS; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET17B KEYWDS BETA SHEET, CYSTATIN, PROTEASE INHIBITOR, THIOL PROTEASE INHIBITOR, KEYWDS 2 HYDROLASE INHIBITOR EXPDTA X-RAY DIFFRACTION AUTHOR J.F.ANDERSEN,M.KOTSYFAKIS,J.SALAT,H.HORKA REVDAT 1 29-SEP-10 3LH4 0 JRNL AUTH M.KOTSYFAKIS,H.HORKA,J.SALAT,J.F.ANDERSEN JRNL TITL THE CRYSTAL STRUCTURES OF TWO SALIVARY CYSTATINS FROM THE JRNL TITL 2 TICK IXODES SCAPULARIS AND THE EFFECT OF THESE INHIBITORS ON JRNL TITL 3 THE ESTABLISHMENT OF BORRELIA BURGDORFERI INFECTION IN A JRNL TITL 4 MURINE MODEL. JRNL REF MOL.MICROBIOL. V. 77 456 2010 JRNL REFN ISSN 0950-382X JRNL PMID 20545851 JRNL DOI 10.1111/J.1365-2958.2010.07220.X REMARK 2 REMARK 2 RESOLUTION. 1.80 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0102 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) : 1.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.48 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8 REMARK 3 NUMBER OF REFLECTIONS : 12807 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) : 0.174 REMARK 3 R VALUE (WORKING SET) : 0.173 REMARK 3 FREE R VALUE : 0.196 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.900 REMARK 3 FREE R VALUE TEST SET COUNT : 665 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) : 1.80 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.85 REMARK 3 REFLECTION IN BIN (WORKING SET) : 939 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 100.00 REMARK 3 BIN R VALUE (WORKING SET) : 0.1720 REMARK 3 BIN FREE R VALUE SET COUNT : 54 REMARK 3 BIN FREE R VALUE : 0.2390 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 893 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 11 REMARK 3 SOLVENT ATOMS : 106 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 16.74 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.108 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.102 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.064 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.357 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.958 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.954 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 924 ; 0.011 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1256 ; 1.394 ; 1.948 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 116 ; 6.307 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 45 ;27.969 ;24.889 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 154 ;13.763 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 6 ; 9.861 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 144 ; 0.103 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 694 ; 0.005 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL 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): 574 ; 0.789 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 925 ; 1.433 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 350 ; 2.354 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 330 ; 4.066 ; 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 -10 A 9999 REMARK 3 ORIGIN FOR THE GROUP (A): 32.2884 24.2288 -1.2176 REMARK 3 T TENSOR REMARK 3 T11: 0.0162 T22: 0.0573 REMARK 3 T33: 0.0465 T12: 0.0080 REMARK 3 T13: -0.0110 T23: 0.0022 REMARK 3 L TENSOR REMARK 3 L11: 1.5140 L22: 3.5508 REMARK 3 L33: 0.9937 L12: -1.2849 REMARK 3 L13: 0.4910 L23: -0.6845 REMARK 3 S TENSOR REMARK 3 S11: -0.0298 S12: -0.0121 S13: -0.1487 REMARK 3 S21: 0.0289 S22: 0.0861 S23: 0.2240 REMARK 3 S31: 0.0265 S32: -0.1601 S33: -0.0563 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 3LH4 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-JAN-10. REMARK 100 THE RCSB ID CODE IS RCSB057271. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 21-FEB-08 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 9.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-BM REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97902 REMARK 200 MONOCHROMATOR : SI(111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 225 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 13472 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.800 REMARK 200 RESOLUTION RANGE LOW (A) : 19.480 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.8 REMARK 200 DATA REDUNDANCY : 29.900 REMARK 200 R MERGE (I) : 0.09500 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 22.1000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.86 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 28.00 REMARK 200 R MERGE FOR SHELL (I) : 0.19500 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 26.600 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 (%): 56.63 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.84 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 1.8 M AMMONIUM SULFATE, 0.1 M BICINE, REMARK 280 PH 9.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 3 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 -X,Y,-Z REMARK 290 4555 X,-Y,-Z REMARK 290 5555 Z,X,Y REMARK 290 6555 Z,-X,-Y REMARK 290 7555 -Z,-X,Y REMARK 290 8555 -Z,X,-Y REMARK 290 9555 Y,Z,X REMARK 290 10555 -Y,Z,-X REMARK 290 11555 Y,-Z,-X REMARK 290 12555 -Y,-Z,X REMARK 290 13555 X+1/2,Y+1/2,Z+1/2 REMARK 290 14555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 15555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 16555 X+1/2,-Y+1/2,-Z+1/2 REMARK 290 17555 Z+1/2,X+1/2,Y+1/2 REMARK 290 18555 Z+1/2,-X+1/2,-Y+1/2 REMARK 290 19555 -Z+1/2,-X+1/2,Y+1/2 REMARK 290 20555 -Z+1/2,X+1/2,-Y+1/2 REMARK 290 21555 Y+1/2,Z+1/2,X+1/2 REMARK 290 22555 -Y+1/2,Z+1/2,-X+1/2 REMARK 290 23555 Y+1/2,-Z+1/2,-X+1/2 REMARK 290 24555 -Y+1/2,-Z+1/2,X+1/2 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY2 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY1 6 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY2 6 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY1 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY2 7 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY2 8 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY1 9 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 9 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY3 9 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 10 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 10 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY3 10 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 11 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 11 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY3 11 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 12 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 12 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY3 12 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 13 1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 47.72550 REMARK 290 SMTRY3 13 0.000000 0.000000 1.000000 47.72550 REMARK 290 SMTRY1 14 -1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY2 14 0.000000 -1.000000 0.000000 47.72550 REMARK 290 SMTRY3 14 0.000000 0.000000 1.000000 47.72550 REMARK 290 SMTRY1 15 -1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY2 15 0.000000 1.000000 0.000000 47.72550 REMARK 290 SMTRY3 15 0.000000 0.000000 -1.000000 47.72550 REMARK 290 SMTRY1 16 1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY2 16 0.000000 -1.000000 0.000000 47.72550 REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 47.72550 REMARK 290 SMTRY1 17 0.000000 0.000000 1.000000 47.72550 REMARK 290 SMTRY2 17 1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY3 17 0.000000 1.000000 0.000000 47.72550 REMARK 290 SMTRY1 18 0.000000 0.000000 1.000000 47.72550 REMARK 290 SMTRY2 18 -1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY3 18 0.000000 -1.000000 0.000000 47.72550 REMARK 290 SMTRY1 19 0.000000 0.000000 -1.000000 47.72550 REMARK 290 SMTRY2 19 -1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY3 19 0.000000 1.000000 0.000000 47.72550 REMARK 290 SMTRY1 20 0.000000 0.000000 -1.000000 47.72550 REMARK 290 SMTRY2 20 1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY3 20 0.000000 -1.000000 0.000000 47.72550 REMARK 290 SMTRY1 21 0.000000 1.000000 0.000000 47.72550 REMARK 290 SMTRY2 21 0.000000 0.000000 1.000000 47.72550 REMARK 290 SMTRY3 21 1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY1 22 0.000000 -1.000000 0.000000 47.72550 REMARK 290 SMTRY2 22 0.000000 0.000000 1.000000 47.72550 REMARK 290 SMTRY3 22 -1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY1 23 0.000000 1.000000 0.000000 47.72550 REMARK 290 SMTRY2 23 0.000000 0.000000 -1.000000 47.72550 REMARK 290 SMTRY3 23 -1.000000 0.000000 0.000000 47.72550 REMARK 290 SMTRY1 24 0.000000 -1.000000 0.000000 47.72550 REMARK 290 SMTRY2 24 0.000000 0.000000 -1.000000 47.72550 REMARK 290 SMTRY3 24 1.000000 0.000000 0.000000 47.72550 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC REMARK 350 SOFTWARE USED: PISA 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 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 HOH A 203 LIES ON A SPECIAL POSITION. 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 VAL A 54 -80.05 -117.12 REMARK 500 ALA A 55 -65.83 -105.08 REMARK 500 CYS A 81 44.32 -103.12 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 115 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 116 DBREF 3LH4 A 1 114 UNP B7PKZ1 B7PKZ1_IXOSC 19 132 SEQADV 3LH4 MET A 0 UNP B7PKZ1 INITIATING METHIONINE SEQRES 1 A 115 MET GLU LEU ALA LEU ARG GLY GLY TYR ARG GLU ARG SER SEQRES 2 A 115 ASN GLN ASP ASP PRO GLU TYR LEU GLU LEU ALA HIS TYR SEQRES 3 A 115 ALA THR SER THR TRP SER ALA GLN GLN PRO GLY LYS THR SEQRES 4 A 115 HIS PHE ASP THR VAL VAL GLU VAL LEU LYS VAL GLU THR SEQRES 5 A 115 GLN THR VAL ALA GLY THR ASN TYR ARG LEU THR LEU LYS SEQRES 6 A 115 VAL ALA GLU SER THR CYS GLU LEU THR SER THR TYR ASN SEQRES 7 A 115 LYS ASP THR CYS GLN ALA ASN ALA ASN ALA ALA GLN ARG SEQRES 8 A 115 THR CYS THR THR VAL ILE TYR ARG ASN LEU GLN GLY GLU SEQRES 9 A 115 LYS SER ILE SER SER PHE GLU CYS ALA ALA ALA HET SO4 A 115 5 HET GOL A 116 6 HETNAM SO4 SULFATE ION HETNAM GOL GLYCEROL HETSYN GOL GLYCERIN; PROPANE-1,2,3-TRIOL FORMUL 2 SO4 O4 S 2- FORMUL 3 GOL C3 H8 O3 FORMUL 4 HOH *106(H2 O) HELIX 1 1 PRO A 17 GLN A 33 1 17 SHEET 1 A 5 ARG A 9 ARG A 11 0 SHEET 2 A 5 HIS A 39 THR A 53 -1 O VAL A 49 N ARG A 11 SHEET 3 A 5 THR A 57 GLU A 71 -1 O ARG A 60 N GLU A 50 SHEET 4 A 5 GLN A 89 ARG A 98 -1 O CYS A 92 N LEU A 63 SHEET 5 A 5 LYS A 104 CYS A 111 -1 O SER A 105 N TYR A 97 SSBOND *** CYS A 70 CYS A 81 1555 1555 2.04 SSBOND *** CYS A 92 CYS A 111 1555 1555 2.08 SITE *** AC1 4 GLY A 6 ARG A 60 HOH A 151 HOH A 206 SITE *** AC2 10 GLU A 10 ASN A 13 LEU A 47 LYS A 48 SITE *** AC2 10 ASN A 99 LEU A 100 GLN A 101 HOH A 123 SITE *** AC2 10 HOH A 146 HOH A 221 CRYST1 95.451 95.451 95.451 90.00 90.00 90.00 I 2 3 24 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 0.010477 0.000000 0.000000 0.00000 SCALE2 0.000000 0.010477 0.000000 0.00000 SCALE3 0.000000 0.000000 0.010477 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 52 GLN : amide:sc= -1.54! K(o=-0.33!,f=-1.3) USER MOD Set 1.2: A 58 ASN : amide:sc= 1.21 K(o=-0.33,f=-1.3!) USER MOD Set 2.1: A 53 THR OG1 : rot 137:sc= 2.34 USER MOD Set 2.2: A 57 THR OG1 : rot -79:sc= 1.55 USER MOD Set 3.1: A 24 HIS : no HE2:sc= 2.47 K(o=6.9,f=-6.2!) USER MOD Set 3.2: A 42 THR OG1 : rot 52:sc= 2.28 USER MOD Set 3.3: A 76 TYR OH : rot 80:sc= 2.14 USER MOD Set 4.1: A 38 THR OG1 : rot 78:sc= 1.42 USER MOD Set 4.2: A 39 HIS : no HD1:sc= 1.08 K(o=2.5,f=-2.8) USER MOD Single : A 0 MET CE :methyl -175:sc= 0 (180deg=-0.0212) USER MOD Single : A 0 MET N :NH3+ -178:sc= 0 (180deg=-0.00735) USER MOD Single : A 8 TYR OH : rot 175:sc= 1.3 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0807 USER MOD Single : A 13 ASN : amide:sc= -0.73 K(o=-0.73,f=-4.4!) USER MOD Single : A 14 GLN : amide:sc= 1.04 K(o=1,f=-0.067) USER MOD Single : A 19 TYR OH : rot 30:sc= 1.24 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 83:sc= 0.466 USER MOD Single : A 28 SER OG : rot -76:sc= 0.851 USER MOD Single : A 29 THR OG1 : rot 87:sc= 1.87 USER MOD Single : A 31 SER OG : rot -79:sc= 0.651 USER MOD Single : A 33 GLN : amide:sc= 0.706 K(o=0.71,f=-0.51) USER MOD Single : A 34 GLN : amide:sc= 0.114 X(o=0.11,f=-0.14) USER MOD Single : A 37 LYS NZ :NH3+ -125:sc= 0.751 (180deg=-0.481) USER MOD Single : A 48 LYS NZ :NH3+ 163:sc= 1.99 (180deg=1.83) USER MOD Single : A 51 THR OG1 : rot 76:sc= 0.517 USER MOD Single : A 59 TYR OH : rot 30:sc= 1.18 USER MOD Single : A 62 THR OG1 : rot 75:sc= 1.55 USER MOD Single : A 64 LYS NZ :NH3+ 139:sc= 0.389 (180deg=0.0854) USER MOD Single : A 68 SER OG : rot -70:sc= 0.805 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc=0.000751 USER MOD Single : A 74 SER OG : rot -65:sc= 1.36 USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.504 K(o=-0.5,f=-5.5!) USER MOD Single : A 78 LYS NZ :NH3+ -177:sc= 1.76 (180deg=1.75) USER MOD Single : A 80 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 82 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 84 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 86 ASN : amide:sc= -0.252 K(o=-0.25,f=-2.8!) USER MOD Single : A 89 GLN : amide:sc= 0.637 X(o=0.64,f=0.23) USER MOD Single : A 91 THR OG1 : rot -108:sc= 0.27 USER MOD Single : A 93 THR OG1 : rot -134:sc= 1.96 USER MOD Single : A 94 THR OG1 : rot 38:sc= 0.742 USER MOD Single : A 97 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 ASN : amide:sc= 0.179 K(o=0.18,f=-4.5!) USER MOD Single : A 101 GLN : amide:sc= 0.917 K(o=0.92,f=-5.7!) USER MOD Single : A 104 LYS NZ :NH3+ -173:sc= 0.989 (180deg=0.932) USER MOD Single : A 105 SER OG : rot 71:sc= 0.47 USER MOD Single : A 107 SER OG : rot -171:sc= 0.634 USER MOD Single : A 108 SER OG : rot -119:sc= 2.08 USER MOD Single : A 116 GOL O1 : rot -175:sc= 1.29 USER MOD Single : A 116 GOL O2 : rot 180:sc= 0.211 USER MOD Single : A 116 GOL O3 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 24.341 37.957 -8.120 1.00 22.13 N ATOM 2 CA MET A 0 24.697 36.652 -8.760 1.00 22.24 C ATOM 3 C MET A 0 26.187 36.425 -8.683 1.00 21.10 C ATOM 4 O MET A 0 26.633 35.324 -8.377 1.00 21.53 O ATOM 5 CB MET A 0 24.277 36.586 -10.233 1.00 22.24 C ATOM 6 CG MET A 0 22.782 36.536 -10.510 1.00 25.97 C ATOM 7 SD MET A 0 21.867 35.171 -9.743 1.00 29.68 S ATOM 8 CE MET A 0 22.586 33.750 -10.578 1.00 29.77 C ATOM 0 H1 MET A 0 23.458 38.069 -8.144 1.00 22.13 H new ATOM 0 H2 MET A 0 24.617 37.958 -7.274 1.00 22.13 H new ATOM 0 H3 MET A 0 24.736 38.622 -8.561 1.00 22.13 H new ATOM 0 HA MET A 0 24.216 35.965 -8.272 1.00 22.24 H new ATOM 0 HB2 MET A 0 24.645 37.359 -10.689 1.00 22.24 H new ATOM 0 HB3 MET A 0 24.686 35.801 -10.631 1.00 22.24 H new ATOM 0 HG2 MET A 0 22.389 37.371 -10.212 1.00 25.97 H new ATOM 0 HG3 MET A 0 22.652 36.488 -11.470 1.00 25.97 H new ATOM 0 HE1 MET A 0 22.118 32.945 -10.308 1.00 29.77 H new ATOM 0 HE2 MET A 0 22.505 33.863 -11.538 1.00 29.77 H new ATOM 0 HE3 MET A 0 23.523 33.674 -10.340 1.00 29.77 H new ATOM 9 N GLU A 1 26.973 37.459 -8.977 1.00 20.07 N ATOM 10 CA GLU A 1 28.418 37.284 -8.919 1.00 18.94 C ATOM 11 C GLU A 1 29.226 38.543 -8.605 1.00 17.22 C ATOM 12 O GLU A 1 28.711 39.669 -8.654 1.00 17.48 O ATOM 13 CB GLU A 1 28.933 36.590 -10.189 1.00 19.69 C ATOM 14 CG GLU A 1 28.813 37.360 -11.465 1.00 23.95 C ATOM 15 CD GLU A 1 29.445 36.620 -12.645 1.00 29.53 C ATOM 16 OE1 GLU A 1 30.320 35.749 -12.440 1.00 34.16 O ATOM 17 OE2 GLU A 1 29.079 36.914 -13.787 1.00 33.49 O ATOM 0 H GLU A 1 26.701 38.242 -9.204 1.00 20.07 H new ATOM 0 HA GLU A 1 28.567 36.712 -8.150 1.00 18.94 H new ATOM 0 HB2 GLU A 1 29.868 36.367 -10.056 1.00 19.69 H new ATOM 0 HB3 GLU A 1 28.454 35.753 -10.293 1.00 19.69 H new ATOM 0 HG2 GLU A 1 27.876 37.527 -11.654 1.00 23.95 H new ATOM 0 HG3 GLU A 1 29.240 38.225 -11.361 1.00 23.95 H new ATOM 18 N LEU A 2 30.481 38.319 -8.251 1.00 13.52 N ATOM 19 CA LEU A 2 31.445 39.379 -8.005 1.00 12.33 C ATOM 20 C LEU A 2 32.573 39.069 -8.979 1.00 11.01 C ATOM 21 O LEU A 2 33.146 37.977 -8.937 1.00 10.79 O ATOM 22 CB LEU A 2 31.910 39.332 -6.550 1.00 11.79 C ATOM 23 CG LEU A 2 32.870 40.399 -6.017 1.00 14.16 C ATOM 24 CD1 LEU A 2 33.048 40.196 -4.521 1.00 16.38 C ATOM 25 CD2 LEU A 2 34.206 40.334 -6.703 1.00 18.68 C ATOM 0 H LEU A 2 30.804 37.529 -8.144 1.00 13.52 H new ATOM 0 HA LEU A 2 31.091 40.272 -8.138 1.00 12.33 H new ATOM 0 HB2 LEU A 2 31.116 39.354 -5.993 1.00 11.79 H new ATOM 0 HB3 LEU A 2 32.331 38.469 -6.410 1.00 11.79 H new ATOM 0 HG LEU A 2 32.491 41.274 -6.197 1.00 14.16 H new ATOM 0 HD11 LEU A 2 33.655 40.868 -4.173 1.00 16.38 H new ATOM 0 HD12 LEU A 2 32.189 40.277 -4.079 1.00 16.38 H new ATOM 0 HD13 LEU A 2 33.414 39.313 -4.355 1.00 16.38 H new ATOM 0 HD21 LEU A 2 34.789 41.021 -6.343 1.00 18.68 H new ATOM 0 HD22 LEU A 2 34.604 39.462 -6.554 1.00 18.68 H new ATOM 0 HD23 LEU A 2 34.088 40.477 -7.655 1.00 18.68 H new ATOM 26 N ALA A 3 32.834 39.998 -9.887 1.00 10.14 N ATOM 27 CA ALA A 3 33.726 39.733 -11.014 1.00 10.85 C ATOM 28 C ALA A 3 34.965 40.600 -10.917 1.00 10.44 C ATOM 29 O ALA A 3 34.886 41.811 -11.064 1.00 9.78 O ATOM 30 CB ALA A 3 33.000 39.982 -12.322 1.00 10.86 C ATOM 0 H ALA A 3 32.505 40.792 -9.872 1.00 10.14 H new ATOM 0 HA ALA A 3 34.001 38.803 -10.986 1.00 10.85 H new ATOM 0 HB1 ALA A 3 33.599 39.804 -13.064 1.00 10.86 H new ATOM 0 HB2 ALA A 3 32.229 39.396 -12.381 1.00 10.86 H new ATOM 0 HB3 ALA A 3 32.707 40.906 -12.359 1.00 10.86 H new ATOM 31 N LEU A 4 36.111 39.967 -10.671 1.00 11.74 N ATOM 32 CA LEU A 4 37.365 40.700 -10.555 1.00 13.51 C ATOM 33 C LEU A 4 38.490 39.730 -10.923 1.00 13.67 C ATOM 34 O LEU A 4 38.397 38.536 -10.611 1.00 13.55 O ATOM 35 CB LEU A 4 37.507 41.200 -9.110 1.00 14.57 C ATOM 36 CG LEU A 4 38.196 42.517 -8.729 1.00 17.44 C ATOM 37 CD1 LEU A 4 37.758 43.742 -9.570 1.00 14.05 C ATOM 38 CD2 LEU A 4 37.941 42.773 -7.239 1.00 18.59 C ATOM 0 H LEU A 4 36.182 39.116 -10.569 1.00 11.74 H new ATOM 0 HA LEU A 4 37.396 41.470 -11.144 1.00 13.51 H new ATOM 0 HB2 LEU A 4 36.608 41.249 -8.749 1.00 14.57 H new ATOM 0 HB3 LEU A 4 37.970 40.500 -8.624 1.00 14.57 H new ATOM 0 HG LEU A 4 39.141 42.412 -8.919 1.00 17.44 H new ATOM 0 HD11 LEU A 4 38.237 44.530 -9.268 1.00 14.05 H new ATOM 0 HD12 LEU A 4 37.958 43.581 -10.505 1.00 14.05 H new ATOM 0 HD13 LEU A 4 36.804 43.883 -9.464 1.00 14.05 H new ATOM 0 HD21 LEU A 4 38.369 43.603 -6.975 1.00 18.59 H new ATOM 0 HD22 LEU A 4 36.986 42.837 -7.080 1.00 18.59 H new ATOM 0 HD23 LEU A 4 38.307 42.041 -6.718 1.00 18.59 H new ATOM 39 N ARG A 5 39.508 40.214 -11.622 1.00 13.98 N ATOM 40 CA ARG A 5 40.692 39.389 -11.899 1.00 15.79 C ATOM 41 C ARG A 5 41.712 39.684 -10.826 1.00 15.55 C ATOM 42 O ARG A 5 42.199 40.815 -10.727 1.00 15.87 O ATOM 43 CB ARG A 5 41.303 39.732 -13.258 1.00 16.43 C ATOM 44 CG ARG A 5 40.505 39.270 -14.443 1.00 20.48 C ATOM 45 CD ARG A 5 41.311 39.489 -15.719 1.00 27.53 C ATOM 46 NE ARG A 5 40.433 39.650 -16.872 1.00 31.75 N ATOM 47 CZ ARG A 5 40.827 39.539 -18.136 1.00 34.42 C ATOM 48 NH1 ARG A 5 42.097 39.256 -18.416 1.00 35.91 N ATOM 49 NH2 ARG A 5 39.952 39.706 -19.122 1.00 35.66 N ATOM 0 H ARG A 5 39.540 41.010 -11.945 1.00 13.98 H new ATOM 0 HA ARG A 5 40.435 38.454 -11.909 1.00 15.79 H new ATOM 0 HB2 ARG A 5 41.415 40.694 -13.315 1.00 16.43 H new ATOM 0 HB3 ARG A 5 42.189 39.340 -13.308 1.00 16.43 H new ATOM 0 HG2 ARG A 5 40.282 38.331 -14.348 1.00 20.48 H new ATOM 0 HG3 ARG A 5 39.668 39.757 -14.491 1.00 20.48 H new ATOM 0 HD2 ARG A 5 41.870 40.276 -15.621 1.00 27.53 H new ATOM 0 HD3 ARG A 5 41.905 38.736 -15.863 1.00 27.53 H new ATOM 0 HE ARG A 5 39.605 39.829 -16.724 1.00 31.75 H new ATOM 0 HH11 ARG A 5 42.663 39.145 -17.778 1.00 35.91 H new ATOM 0 HH12 ARG A 5 42.351 39.184 -19.234 1.00 35.91 H new ATOM 0 HH21 ARG A 5 39.131 39.886 -18.942 1.00 35.66 H new ATOM 0 HH22 ARG A 5 40.207 39.634 -19.940 1.00 35.66 H new ATOM 50 N GLY A 6 42.028 38.678 -10.022 1.00 16.34 N ATOM 51 CA GLY A 6 42.984 38.846 -8.925 1.00 17.45 C ATOM 52 C GLY A 6 42.293 39.420 -7.697 1.00 17.49 C ATOM 53 O GLY A 6 41.069 39.577 -7.672 1.00 18.44 O ATOM 0 H GLY A 6 41.701 37.886 -10.092 1.00 16.34 H new ATOM 0 HA2 GLY A 6 43.386 37.991 -8.706 1.00 17.45 H new ATOM 0 HA3 GLY A 6 43.703 39.435 -9.203 1.00 17.45 H new ATOM 54 N GLY A 7 43.071 39.777 -6.686 1.00 17.54 N ATOM 55 CA GLY A 7 42.470 40.377 -5.501 1.00 16.66 C ATOM 56 C GLY A 7 41.939 39.362 -4.495 1.00 15.04 C ATOM 57 O GLY A 7 41.335 39.758 -3.510 1.00 15.75 O ATOM 0 H GLY A 7 43.926 39.685 -6.662 1.00 17.54 H new ATOM 0 HA2 GLY A 7 43.130 40.938 -5.064 1.00 16.66 H new ATOM 0 HA3 GLY A 7 41.743 40.957 -5.777 1.00 16.66 H new ATOM 58 N TYR A 8 42.161 38.070 -4.707 1.00 14.06 N ATOM 59 CA TYR A 8 41.798 37.082 -3.647 1.00 12.43 C ATOM 60 C TYR A 8 42.812 37.169 -2.521 1.00 13.00 C ATOM 61 O TYR A 8 44.002 37.377 -2.775 1.00 12.81 O ATOM 62 CB TYR A 8 41.751 35.648 -4.171 1.00 12.66 C ATOM 63 CG TYR A 8 40.403 35.244 -4.710 1.00 11.13 C ATOM 64 CD1 TYR A 8 39.366 34.892 -3.848 1.00 9.99 C ATOM 65 CD2 TYR A 8 40.154 35.220 -6.082 1.00 14.48 C ATOM 66 CE1 TYR A 8 38.110 34.522 -4.320 1.00 11.10 C ATOM 67 CE2 TYR A 8 38.896 34.841 -6.574 1.00 13.02 C ATOM 68 CZ TYR A 8 37.886 34.489 -5.681 1.00 12.73 C ATOM 69 OH TYR A 8 36.640 34.115 -6.148 1.00 11.88 O ATOM 0 H TYR A 8 42.506 37.737 -5.421 1.00 14.06 H new ATOM 0 HA TYR A 8 40.908 37.305 -3.333 1.00 12.43 H new ATOM 0 HB2 TYR A 8 42.414 35.546 -4.871 1.00 12.66 H new ATOM 0 HB3 TYR A 8 41.999 35.042 -3.455 1.00 12.66 H new ATOM 0 HD1 TYR A 8 39.518 34.905 -2.931 1.00 9.99 H new ATOM 0 HD2 TYR A 8 40.828 35.458 -6.677 1.00 14.48 H new ATOM 0 HE1 TYR A 8 37.430 34.300 -3.725 1.00 11.10 H new ATOM 0 HE2 TYR A 8 38.737 34.825 -7.490 1.00 13.02 H new ATOM 0 HH TYR A 8 36.615 34.205 -6.983 1.00 11.88 H new ATOM 70 N ARG A 9 42.335 37.028 -1.285 1.00 11.85 N ATOM 71 CA ARG A 9 43.198 37.025 -0.108 1.00 13.12 C ATOM 72 C ARG A 9 43.140 35.652 0.524 1.00 11.80 C ATOM 73 O ARG A 9 42.074 35.060 0.658 1.00 9.09 O ATOM 74 CB ARG A 9 42.768 38.118 0.879 1.00 14.07 C ATOM 75 CG ARG A 9 42.870 39.512 0.262 1.00 18.93 C ATOM 76 CD ARG A 9 42.856 40.611 1.291 1.00 28.05 C ATOM 77 NE ARG A 9 42.773 41.927 0.647 1.00 32.99 N ATOM 78 CZ ARG A 9 42.944 43.091 1.271 1.00 36.60 C ATOM 79 NH1 ARG A 9 43.225 43.126 2.570 1.00 37.93 N ATOM 80 NH2 ARG A 9 42.842 44.226 0.588 1.00 37.48 N ATOM 0 H ARG A 9 41.499 36.931 -1.107 1.00 11.85 H new ATOM 0 HA ARG A 9 44.113 37.219 -0.364 1.00 13.12 H new ATOM 0 HB2 ARG A 9 41.855 37.956 1.163 1.00 14.07 H new ATOM 0 HB3 ARG A 9 43.324 38.074 1.673 1.00 14.07 H new ATOM 0 HG2 ARG A 9 43.687 39.572 -0.257 1.00 18.93 H new ATOM 0 HG3 ARG A 9 42.132 39.643 -0.354 1.00 18.93 H new ATOM 0 HD2 ARG A 9 42.102 40.491 1.889 1.00 28.05 H new ATOM 0 HD3 ARG A 9 43.658 40.562 1.834 1.00 28.05 H new ATOM 0 HE ARG A 9 42.601 41.948 -0.195 1.00 32.99 H new ATOM 0 HH11 ARG A 9 43.298 42.393 3.014 1.00 37.93 H new ATOM 0 HH12 ARG A 9 43.334 43.881 2.966 1.00 37.93 H new ATOM 0 HH21 ARG A 9 42.666 44.207 -0.254 1.00 37.48 H new ATOM 0 HH22 ARG A 9 42.952 44.980 0.988 1.00 37.48 H new ATOM 81 N GLU A 10 44.308 35.150 0.897 1.00 12.04 N ATOM 82 CA AGLU A 10 44.376 33.816 1.439 0.50 11.80 C ATOM 83 CA BGLU A 10 44.479 33.822 1.466 0.50 12.69 C ATOM 84 C GLU A 10 43.902 33.821 2.892 1.00 12.50 C ATOM 85 O GLU A 10 44.207 34.719 3.670 1.00 11.27 O ATOM 86 CB AGLU A 10 45.804 33.274 1.341 0.50 11.70 C ATOM 87 CB BGLU A 10 45.996 33.541 1.528 0.50 13.19 C ATOM 88 CG AGLU A 10 45.891 31.779 1.467 0.50 10.99 C ATOM 89 CG BGLU A 10 46.488 32.165 1.085 0.50 15.78 C ATOM 90 CD AGLU A 10 45.962 31.064 0.128 0.50 7.29 C ATOM 91 CD BGLU A 10 45.928 31.056 1.930 0.50 20.10 C ATOM 92 OE1AGLU A 10 45.857 31.732 -0.925 0.50 7.61 O ATOM 93 OE1BGLU A 10 44.824 31.255 2.444 0.50 20.12 O ATOM 94 OE2AGLU A 10 46.163 29.837 0.144 0.50 7.00 O ATOM 95 OE2BGLU A 10 46.559 29.984 2.074 0.50 19.92 O ATOM 0 H AGLU A 10 45.060 35.563 0.844 0.50 12.04 H new ATOM 0 H BGLU A 10 45.046 35.586 0.824 0.50 12.04 H new ATOM 0 HA AGLU A 10 43.795 33.236 0.923 0.50 12.69 H new ATOM 0 HA BGLU A 10 44.027 33.148 0.934 0.50 12.69 H new ATOM 0 HB2AGLU A 10 46.186 33.542 0.490 0.50 13.19 H new ATOM 0 HB2BGLU A 10 46.444 34.207 0.983 0.50 13.19 H new ATOM 0 HB3AGLU A 10 46.345 33.681 2.036 0.50 13.19 H new ATOM 0 HB3BGLU A 10 46.287 33.681 2.443 0.50 13.19 H new ATOM 0 HG2AGLU A 10 46.675 31.550 1.990 0.50 15.78 H new ATOM 0 HG2BGLU A 10 46.240 32.019 0.159 0.50 15.78 H new ATOM 0 HG3AGLU A 10 45.119 31.457 1.958 0.50 15.78 H new ATOM 0 HG3BGLU A 10 47.457 32.142 1.127 0.50 15.78 H new ATOM 96 N ARG A 11 43.135 32.800 3.245 1.00 12.36 N ATOM 97 CA ARG A 11 42.687 32.599 4.616 1.00 13.22 C ATOM 98 C ARG A 11 43.132 31.180 4.995 1.00 14.10 C ATOM 99 O ARG A 11 43.318 30.336 4.109 1.00 15.26 O ATOM 100 CB ARG A 11 41.163 32.676 4.698 1.00 12.78 C ATOM 101 CG ARG A 11 40.497 33.893 4.049 1.00 14.42 C ATOM 102 CD ARG A 11 40.875 35.121 4.837 1.00 16.60 C ATOM 103 NE ARG A 11 40.423 36.311 4.139 1.00 19.81 N ATOM 104 CZ ARG A 11 40.597 37.543 4.599 1.00 23.16 C ATOM 105 NH1 ARG A 11 41.214 37.742 5.758 1.00 24.19 N ATOM 106 NH2 ARG A 11 40.157 38.575 3.898 1.00 24.35 N ATOM 0 H ARG A 11 42.858 32.201 2.694 1.00 12.36 H new ATOM 0 HA ARG A 11 43.055 33.276 5.205 1.00 13.22 H new ATOM 0 HB2 ARG A 11 40.797 31.877 4.288 1.00 12.78 H new ATOM 0 HB3 ARG A 11 40.909 32.656 5.634 1.00 12.78 H new ATOM 0 HG2 ARG A 11 40.784 33.983 3.127 1.00 14.42 H new ATOM 0 HG3 ARG A 11 39.533 33.784 4.037 1.00 14.42 H new ATOM 0 HD2 ARG A 11 40.477 35.084 5.721 1.00 16.60 H new ATOM 0 HD3 ARG A 11 41.837 35.153 4.960 1.00 16.60 H new ATOM 0 HE ARG A 11 40.020 36.212 3.386 1.00 19.81 H new ATOM 0 HH11 ARG A 11 41.502 37.071 6.213 1.00 24.19 H new ATOM 0 HH12 ARG A 11 41.326 38.542 6.054 1.00 24.19 H new ATOM 0 HH21 ARG A 11 39.759 38.446 3.146 1.00 24.35 H new ATOM 0 HH22 ARG A 11 40.268 39.375 4.194 1.00 24.35 H new ATOM 107 N SER A 12 43.360 30.918 6.277 1.00 14.22 N ATOM 108 CA SER A 12 43.528 29.501 6.700 1.00 14.34 C ATOM 109 C SER A 12 42.165 28.861 7.016 1.00 13.79 C ATOM 110 O SER A 12 41.212 29.552 7.354 1.00 13.67 O ATOM 111 CB SER A 12 44.454 29.376 7.928 1.00 15.33 C ATOM 112 OG SER A 12 43.719 29.367 9.151 1.00 16.36 O ATOM 0 H SER A 12 43.421 31.505 6.903 1.00 14.22 H new ATOM 0 HA SER A 12 43.940 29.030 5.959 1.00 14.34 H new ATOM 0 HB2 SER A 12 44.975 28.561 7.858 1.00 15.33 H new ATOM 0 HB3 SER A 12 45.083 30.114 7.935 1.00 15.33 H new ATOM 0 HG SER A 12 44.251 29.297 9.797 1.00 16.36 H new ATOM 113 N ASN A 13 42.078 27.536 6.965 1.00 12.97 N ATOM 114 CA ASN A 13 40.790 26.888 7.276 1.00 12.58 C ATOM 115 C ASN A 13 40.494 26.853 8.795 1.00 13.41 C ATOM 116 O ASN A 13 39.465 26.325 9.224 1.00 13.24 O ATOM 117 CB ASN A 13 40.719 25.478 6.664 1.00 12.42 C ATOM 118 CG ASN A 13 41.734 24.503 7.268 1.00 10.13 C ATOM 119 OD1 ASN A 13 42.330 24.746 8.322 1.00 10.52 O ATOM 120 ND2 ASN A 13 41.905 23.373 6.607 1.00 9.13 N ATOM 0 H ASN A 13 42.722 27.004 6.761 1.00 12.97 H new ATOM 0 HA ASN A 13 40.097 27.432 6.870 1.00 12.58 H new ATOM 0 HB2 ASN A 13 39.825 25.123 6.789 1.00 12.42 H new ATOM 0 HB3 ASN A 13 40.869 25.540 5.708 1.00 12.42 H new ATOM 0 HD21 ASN A 13 42.446 22.776 6.908 1.00 9.13 H new ATOM 0 HD22 ASN A 13 41.475 23.234 5.875 1.00 9.13 H new ATOM 121 N GLN A 14 41.408 27.401 9.600 1.00 12.12 N ATOM 122 CA GLN A 14 41.138 27.593 11.008 1.00 13.13 C ATOM 123 C GLN A 14 40.924 29.088 11.319 1.00 14.38 C ATOM 124 O GLN A 14 40.649 29.440 12.458 1.00 15.80 O ATOM 125 CB GLN A 14 42.230 26.948 11.892 1.00 12.37 C ATOM 126 CG GLN A 14 42.321 25.431 11.650 1.00 13.22 C ATOM 127 CD GLN A 14 43.318 24.731 12.532 1.00 12.64 C ATOM 128 OE1 GLN A 14 43.726 25.257 13.560 1.00 17.93 O ATOM 129 NE2 GLN A 14 43.729 23.538 12.126 1.00 13.02 N ATOM 0 H GLN A 14 42.185 27.665 9.343 1.00 12.12 H new ATOM 0 HA GLN A 14 40.312 27.134 11.227 1.00 13.13 H new ATOM 0 HB2 GLN A 14 43.088 27.360 11.703 1.00 12.37 H new ATOM 0 HB3 GLN A 14 42.034 27.117 12.827 1.00 12.37 H new ATOM 0 HG2 GLN A 14 41.446 25.037 11.790 1.00 13.22 H new ATOM 0 HG3 GLN A 14 42.557 25.274 10.722 1.00 13.22 H new ATOM 0 HE21 GLN A 14 43.419 23.201 11.398 1.00 13.02 H new ATOM 0 HE22 GLN A 14 44.305 23.101 12.591 1.00 13.02 H new ATOM 130 N ASP A 15 41.066 29.956 10.320 1.00 15.22 N ATOM 131 CA ASP A 15 40.753 31.391 10.495 1.00 16.71 C ATOM 132 C ASP A 15 39.279 31.628 10.891 1.00 17.26 C ATOM 133 O ASP A 15 38.989 32.588 11.637 1.00 17.63 O ATOM 134 CB ASP A 15 41.111 32.204 9.226 1.00 16.39 C ATOM 135 CG ASP A 15 42.574 32.687 9.201 1.00 18.00 C ATOM 136 OD1 ASP A 15 43.241 32.772 10.270 1.00 17.27 O ATOM 137 OD2 ASP A 15 43.060 33.000 8.089 1.00 18.26 O ATOM 0 H ASP A 15 41.340 29.744 9.533 1.00 15.22 H new ATOM 0 HA ASP A 15 41.304 31.705 11.229 1.00 16.71 H new ATOM 0 HB2 ASP A 15 40.944 31.657 8.442 1.00 16.39 H new ATOM 0 HB3 ASP A 15 40.523 32.973 9.166 1.00 16.39 H new ATOM 138 N ASP A 16 38.366 30.766 10.398 1.00 16.92 N ATOM 139 CA ASP A 16 36.905 30.820 10.711 1.00 17.18 C ATOM 140 C ASP A 16 36.210 29.467 10.444 1.00 17.20 C ATOM 141 O ASP A 16 36.389 28.862 9.373 1.00 16.65 O ATOM 142 CB ASP A 16 36.230 31.920 9.861 1.00 16.86 C ATOM 143 CG ASP A 16 34.812 32.317 10.358 1.00 16.81 C ATOM 144 OD1 ASP A 16 33.922 31.468 10.547 1.00 16.59 O ATOM 145 OD2 ASP A 16 34.593 33.525 10.523 1.00 17.83 O ATOM 0 H ASP A 16 38.575 30.124 9.865 1.00 16.92 H new ATOM 0 HA ASP A 16 36.814 31.023 11.655 1.00 17.18 H new ATOM 0 HB2 ASP A 16 36.795 32.708 9.860 1.00 16.86 H new ATOM 0 HB3 ASP A 16 36.168 31.614 8.943 1.00 16.86 H new ATOM 146 N PRO A 17 35.375 28.995 11.386 1.00 16.75 N ATOM 147 CA PRO A 17 34.686 27.703 11.176 1.00 16.32 C ATOM 148 C PRO A 17 33.650 27.677 10.036 1.00 15.51 C ATOM 149 O PRO A 17 33.284 26.600 9.535 1.00 15.05 O ATOM 150 CB PRO A 17 34.014 27.438 12.523 1.00 17.32 C ATOM 151 CG PRO A 17 33.917 28.771 13.191 1.00 17.50 C ATOM 152 CD PRO A 17 35.118 29.551 12.729 1.00 17.51 C ATOM 0 HA PRO A 17 35.324 27.028 10.896 1.00 16.32 H new ATOM 0 HB2 PRO A 17 33.136 27.043 12.403 1.00 17.32 H new ATOM 0 HB3 PRO A 17 34.534 26.817 13.057 1.00 17.32 H new ATOM 0 HG2 PRO A 17 33.094 29.223 12.947 1.00 17.50 H new ATOM 0 HG3 PRO A 17 33.914 28.677 14.156 1.00 17.50 H new ATOM 0 HD2 PRO A 17 34.937 30.503 12.695 1.00 17.51 H new ATOM 0 HD3 PRO A 17 35.877 29.427 13.321 1.00 17.51 H new ATOM 153 N GLU A 18 33.193 28.849 9.614 1.00 13.93 N ATOM 154 CA GLU A 18 32.211 28.905 8.548 1.00 13.27 C ATOM 155 C GLU A 18 32.732 28.429 7.192 1.00 12.42 C ATOM 156 O GLU A 18 31.938 28.030 6.337 1.00 12.56 O ATOM 157 CB GLU A 18 31.629 30.311 8.416 1.00 12.71 C ATOM 158 CG GLU A 18 30.390 30.280 7.561 1.00 13.21 C ATOM 159 CD GLU A 18 29.748 31.633 7.370 1.00 14.38 C ATOM 160 OE1 GLU A 18 30.425 32.673 7.515 1.00 13.33 O ATOM 161 OE2 GLU A 18 28.551 31.643 7.040 1.00 12.14 O ATOM 0 H GLU A 18 33.436 29.612 9.928 1.00 13.93 H new ATOM 0 HA GLU A 18 31.515 28.282 8.809 1.00 13.27 H new ATOM 0 HB2 GLU A 18 31.416 30.664 9.294 1.00 12.71 H new ATOM 0 HB3 GLU A 18 32.287 30.906 8.023 1.00 12.71 H new ATOM 0 HG2 GLU A 18 30.616 29.913 6.692 1.00 13.21 H new ATOM 0 HG3 GLU A 18 29.744 29.679 7.964 1.00 13.21 H new ATOM 162 N TYR A 19 34.044 28.474 6.971 1.00 11.96 N ATOM 163 CA TYR A 19 34.560 28.000 5.667 1.00 11.66 C ATOM 164 C TYR A 19 34.173 26.554 5.424 1.00 11.81 C ATOM 165 O TYR A 19 33.742 26.189 4.320 1.00 10.97 O ATOM 166 CB TYR A 19 36.065 28.192 5.533 1.00 11.72 C ATOM 167 CG TYR A 19 36.517 29.617 5.758 1.00 12.41 C ATOM 168 CD1 TYR A 19 35.908 30.694 5.074 1.00 10.96 C ATOM 169 CD2 TYR A 19 37.572 29.896 6.638 1.00 13.06 C ATOM 170 CE1 TYR A 19 36.335 32.008 5.289 1.00 10.90 C ATOM 171 CE2 TYR A 19 38.023 31.189 6.835 1.00 12.67 C ATOM 172 CZ TYR A 19 37.401 32.244 6.161 1.00 12.34 C ATOM 173 OH TYR A 19 37.823 33.533 6.396 1.00 12.83 O ATOM 0 H TYR A 19 34.635 28.759 7.527 1.00 11.96 H new ATOM 0 HA TYR A 19 34.145 28.548 4.983 1.00 11.66 H new ATOM 0 HB2 TYR A 19 36.515 27.614 6.169 1.00 11.72 H new ATOM 0 HB3 TYR A 19 36.342 27.909 4.647 1.00 11.72 H new ATOM 0 HD1 TYR A 19 35.216 30.527 4.475 1.00 10.96 H new ATOM 0 HD2 TYR A 19 37.977 29.197 7.099 1.00 13.06 H new ATOM 0 HE1 TYR A 19 35.915 32.716 4.857 1.00 10.90 H new ATOM 0 HE2 TYR A 19 38.734 31.355 7.411 1.00 12.67 H new ATOM 0 HH TYR A 19 37.173 34.059 6.319 1.00 12.83 H new ATOM 174 N LEU A 20 34.311 25.725 6.459 1.00 11.70 N ATOM 175 CA LEU A 20 33.923 24.324 6.337 1.00 11.99 C ATOM 176 C LEU A 20 32.418 24.187 6.120 1.00 11.17 C ATOM 177 O LEU A 20 31.980 23.384 5.300 1.00 10.55 O ATOM 178 CB LEU A 20 34.387 23.530 7.564 1.00 12.00 C ATOM 179 CG LEU A 20 33.968 22.062 7.653 1.00 12.25 C ATOM 180 CD1 LEU A 20 34.505 21.249 6.488 1.00 13.87 C ATOM 181 CD2 LEU A 20 34.455 21.514 8.983 1.00 14.62 C ATOM 0 H LEU A 20 34.622 25.951 7.228 1.00 11.70 H new ATOM 0 HA LEU A 20 34.362 23.953 5.556 1.00 11.99 H new ATOM 0 HB2 LEU A 20 35.356 23.568 7.596 1.00 12.00 H new ATOM 0 HB3 LEU A 20 34.059 23.984 8.356 1.00 12.00 H new ATOM 0 HG LEU A 20 33.002 21.997 7.602 1.00 12.25 H new ATOM 0 HD11 LEU A 20 34.220 20.326 6.578 1.00 13.87 H new ATOM 0 HD12 LEU A 20 34.164 21.612 5.656 1.00 13.87 H new ATOM 0 HD13 LEU A 20 35.474 21.289 6.485 1.00 13.87 H new ATOM 0 HD21 LEU A 20 34.200 20.581 9.062 1.00 14.62 H new ATOM 0 HD22 LEU A 20 35.421 21.590 9.030 1.00 14.62 H new ATOM 0 HD23 LEU A 20 34.056 22.020 9.708 1.00 14.62 H new ATOM 182 N GLU A 21 31.618 24.996 6.822 1.00 11.92 N ATOM 183 CA GLU A 21 30.162 24.998 6.586 1.00 12.22 C ATOM 184 C GLU A 21 29.816 25.325 5.133 1.00 11.70 C ATOM 185 O GLU A 21 28.959 24.654 4.536 1.00 11.09 O ATOM 186 CB GLU A 21 29.432 26.014 7.469 1.00 13.20 C ATOM 187 CG GLU A 21 29.575 25.801 8.955 1.00 17.50 C ATOM 188 CD GLU A 21 28.890 26.914 9.748 1.00 23.57 C ATOM 189 OE1 GLU A 21 27.935 27.546 9.215 1.00 25.52 O ATOM 190 OE2 GLU A 21 29.318 27.166 10.902 1.00 26.76 O ATOM 0 H GLU A 21 31.888 25.542 7.429 1.00 11.92 H new ATOM 0 HA GLU A 21 29.870 24.099 6.805 1.00 12.22 H new ATOM 0 HB2 GLU A 21 29.758 26.901 7.252 1.00 13.20 H new ATOM 0 HB3 GLU A 21 28.489 25.996 7.244 1.00 13.20 H new ATOM 0 HG2 GLU A 21 29.191 24.944 9.199 1.00 17.50 H new ATOM 0 HG3 GLU A 21 30.516 25.767 9.189 1.00 17.50 H new ATOM 191 N LEU A 22 30.462 26.368 4.594 1.00 10.98 N ATOM 192 CA LEU A 22 30.273 26.767 3.193 1.00 10.54 C ATOM 193 C LEU A 22 30.697 25.663 2.226 1.00 9.77 C ATOM 194 O LEU A 22 30.003 25.403 1.239 1.00 9.34 O ATOM 195 CB LEU A 22 30.997 28.079 2.856 1.00 10.57 C ATOM 196 CG LEU A 22 30.375 29.312 3.511 1.00 11.15 C ATOM 197 CD1 LEU A 22 31.380 30.457 3.604 1.00 15.96 C ATOM 198 CD2 LEU A 22 29.120 29.757 2.743 1.00 11.53 C ATOM 0 H LEU A 22 31.018 26.860 5.028 1.00 10.98 H new ATOM 0 HA LEU A 22 29.321 26.919 3.083 1.00 10.54 H new ATOM 0 HB2 LEU A 22 31.924 28.008 3.134 1.00 10.57 H new ATOM 0 HB3 LEU A 22 30.998 28.200 1.894 1.00 10.57 H new ATOM 0 HG LEU A 22 30.116 29.069 4.414 1.00 11.15 H new ATOM 0 HD11 LEU A 22 30.959 31.224 4.023 1.00 15.96 H new ATOM 0 HD12 LEU A 22 32.142 30.177 4.135 1.00 15.96 H new ATOM 0 HD13 LEU A 22 31.679 30.699 2.713 1.00 15.96 H new ATOM 0 HD21 LEU A 22 28.739 30.539 3.171 1.00 11.53 H new ATOM 0 HD22 LEU A 22 29.360 29.974 1.829 1.00 11.53 H new ATOM 0 HD23 LEU A 22 28.468 29.039 2.744 1.00 11.53 H new ATOM 199 N ALA A 23 31.801 24.991 2.541 1.00 8.71 N ATOM 200 CA ALA A 23 32.282 23.853 1.731 1.00 8.88 C ATOM 201 C ALA A 23 31.241 22.753 1.659 1.00 9.25 C ATOM 202 O ALA A 23 30.966 22.241 0.584 1.00 8.55 O ATOM 203 CB ALA A 23 33.623 23.292 2.300 1.00 7.92 C ATOM 0 H ALA A 23 32.294 25.173 3.222 1.00 8.71 H new ATOM 0 HA ALA A 23 32.441 24.180 0.832 1.00 8.88 H new ATOM 0 HB1 ALA A 23 33.920 22.547 1.754 1.00 7.92 H new ATOM 0 HB2 ALA A 23 34.297 23.990 2.288 1.00 7.92 H new ATOM 0 HB3 ALA A 23 33.487 22.990 3.212 1.00 7.92 H new ATOM 204 N HIS A 24 30.630 22.424 2.799 1.00 10.01 N ATOM 205 CA HIS A 24 29.583 21.402 2.833 1.00 10.52 C ATOM 206 C HIS A 24 28.342 21.835 2.070 1.00 11.26 C ATOM 207 O HIS A 24 27.734 21.021 1.365 1.00 11.20 O ATOM 208 CB HIS A 24 29.200 21.033 4.267 1.00 10.71 C ATOM 209 CG HIS A 24 30.163 20.091 4.920 1.00 11.20 C ATOM 210 ND1 HIS A 24 30.197 18.747 4.625 1.00 13.42 N ATOM 211 CD2 HIS A 24 31.131 20.302 5.841 1.00 11.36 C ATOM 212 CE1 HIS A 24 31.144 18.165 5.341 1.00 14.19 C ATOM 213 NE2 HIS A 24 31.718 19.085 6.095 1.00 14.25 N ATOM 0 H HIS A 24 30.807 22.780 3.561 1.00 10.01 H new ATOM 0 HA HIS A 24 29.954 20.619 2.398 1.00 10.52 H new ATOM 0 HB2 HIS A 24 29.142 21.843 4.797 1.00 10.71 H new ATOM 0 HB3 HIS A 24 28.317 20.631 4.265 1.00 10.71 H new ATOM 0 HD1 HIS A 24 29.683 18.348 4.063 1.00 13.42 H new ATOM 0 HD2 HIS A 24 31.357 21.116 6.229 1.00 11.36 H new ATOM 0 HE1 HIS A 24 31.368 17.263 5.318 1.00 14.19 H new ATOM 214 N TYR A 25 27.954 23.099 2.226 1.00 10.87 N ATOM 215 CA TYR A 25 26.822 23.623 1.456 1.00 11.62 C ATOM 216 C TYR A 25 27.052 23.448 -0.054 1.00 10.30 C ATOM 217 O TYR A 25 26.220 22.876 -0.761 1.00 10.34 O ATOM 218 CB TYR A 25 26.549 25.081 1.831 1.00 11.63 C ATOM 219 CG TYR A 25 25.908 25.875 0.705 1.00 15.18 C ATOM 220 CD1 TYR A 25 24.551 25.728 0.381 1.00 18.24 C ATOM 221 CD2 TYR A 25 26.681 26.749 -0.051 1.00 17.20 C ATOM 222 CE1 TYR A 25 23.989 26.465 -0.682 1.00 19.60 C ATOM 223 CE2 TYR A 25 26.138 27.471 -1.105 1.00 19.12 C ATOM 224 CZ TYR A 25 24.807 27.331 -1.415 1.00 19.37 C ATOM 225 OH TYR A 25 24.318 28.081 -2.478 1.00 19.73 O ATOM 0 H TYR A 25 28.323 23.662 2.761 1.00 10.87 H new ATOM 0 HA TYR A 25 26.030 23.110 1.682 1.00 11.62 H new ATOM 0 HB2 TYR A 25 25.969 25.106 2.608 1.00 11.63 H new ATOM 0 HB3 TYR A 25 27.383 25.506 2.085 1.00 11.63 H new ATOM 0 HD1 TYR A 25 24.019 25.142 0.870 1.00 18.24 H new ATOM 0 HD2 TYR A 25 27.582 26.852 0.154 1.00 17.20 H new ATOM 0 HE1 TYR A 25 23.087 26.376 -0.893 1.00 19.60 H new ATOM 0 HE2 TYR A 25 26.674 28.048 -1.600 1.00 19.12 H new ATOM 0 HH TYR A 25 24.939 28.544 -2.803 1.00 19.73 H new ATOM 226 N ALA A 26 28.212 23.885 -0.538 1.00 10.50 N ATOM 227 CA ALA A 26 28.512 23.818 -1.961 1.00 10.00 C ATOM 228 C ALA A 26 28.564 22.387 -2.489 1.00 10.04 C ATOM 229 O ALA A 26 27.975 22.067 -3.517 1.00 10.12 O ATOM 230 CB ALA A 26 29.822 24.559 -2.271 1.00 9.88 C ATOM 0 H ALA A 26 28.838 24.224 -0.056 1.00 10.50 H new ATOM 0 HA ALA A 26 27.781 24.258 -2.423 1.00 10.00 H new ATOM 0 HB1 ALA A 26 30.007 24.505 -3.222 1.00 9.88 H new ATOM 0 HB2 ALA A 26 29.737 25.490 -2.011 1.00 9.88 H new ATOM 0 HB3 ALA A 26 30.550 24.151 -1.776 1.00 9.88 H new ATOM 231 N THR A 27 29.249 21.520 -1.750 1.00 10.69 N ATOM 232 CA THR A 27 29.506 20.149 -2.205 1.00 10.70 C ATOM 233 C THR A 27 28.210 19.320 -2.247 1.00 10.22 C ATOM 234 O THR A 27 27.937 18.608 -3.227 1.00 11.26 O ATOM 235 CB THR A 27 30.581 19.484 -1.312 1.00 10.17 C ATOM 236 OG1 THR A 27 31.795 20.272 -1.366 1.00 10.37 O ATOM 237 CG2 THR A 27 30.881 18.072 -1.773 1.00 12.34 C ATOM 0 H THR A 27 29.577 21.704 -0.977 1.00 10.69 H new ATOM 0 HA THR A 27 29.847 20.185 -3.113 1.00 10.70 H new ATOM 0 HB THR A 27 30.243 19.443 -0.404 1.00 10.17 H new ATOM 0 HG1 THR A 27 31.737 20.914 -0.827 1.00 10.37 H new ATOM 0 HG21 THR A 27 31.556 17.680 -1.197 1.00 12.34 H new ATOM 0 HG22 THR A 27 30.072 17.539 -1.731 1.00 12.34 H new ATOM 0 HG23 THR A 27 31.207 18.092 -2.686 1.00 12.34 H new ATOM 238 N SER A 28 27.406 19.417 -1.198 1.00 10.83 N ATOM 239 CA SER A 28 26.137 18.682 -1.162 1.00 11.86 C ATOM 240 C SER A 28 25.161 19.212 -2.215 1.00 13.20 C ATOM 241 O SER A 28 24.549 18.430 -2.957 1.00 13.33 O ATOM 242 CB SER A 28 25.512 18.716 0.237 1.00 12.22 C ATOM 243 OG SER A 28 25.217 20.040 0.687 1.00 11.94 O ATOM 0 H SER A 28 27.568 19.895 -0.502 1.00 10.83 H new ATOM 0 HA SER A 28 26.329 17.755 -1.375 1.00 11.86 H new ATOM 0 HB2 SER A 28 24.696 18.192 0.234 1.00 12.22 H new ATOM 0 HB3 SER A 28 26.117 18.294 0.866 1.00 12.22 H new ATOM 0 HG SER A 28 25.928 20.422 0.918 1.00 11.94 H new ATOM 244 N THR A 29 25.058 20.538 -2.302 1.00 13.71 N ATOM 245 CA THR A 29 24.164 21.186 -3.278 1.00 14.26 C ATOM 246 C THR A 29 24.524 20.816 -4.720 1.00 14.40 C ATOM 247 O THR A 29 23.659 20.392 -5.490 1.00 14.06 O ATOM 248 CB THR A 29 24.114 22.720 -3.092 1.00 14.19 C ATOM 249 OG1 THR A 29 23.667 23.027 -1.770 1.00 14.55 O ATOM 250 CG2 THR A 29 23.160 23.378 -4.119 1.00 14.24 C ATOM 0 H THR A 29 25.497 21.086 -1.805 1.00 13.71 H new ATOM 0 HA THR A 29 23.273 20.844 -3.103 1.00 14.26 H new ATOM 0 HB THR A 29 25.007 23.071 -3.233 1.00 14.19 H new ATOM 0 HG1 THR A 29 24.324 23.036 -1.247 1.00 14.55 H new ATOM 0 HG21 THR A 29 23.147 24.338 -3.980 1.00 14.24 H new ATOM 0 HG22 THR A 29 23.469 23.186 -5.018 1.00 14.24 H new ATOM 0 HG23 THR A 29 22.265 23.023 -4.003 1.00 14.24 H new ATOM 251 N TRP A 30 25.799 20.957 -5.074 1.00 14.68 N ATOM 252 CA TRP A 30 26.281 20.594 -6.398 1.00 15.61 C ATOM 253 C TRP A 30 26.147 19.101 -6.695 1.00 15.72 C ATOM 254 O TRP A 30 25.699 18.733 -7.783 1.00 16.10 O ATOM 255 CB TRP A 30 27.738 21.042 -6.583 1.00 15.11 C ATOM 256 CG TRP A 30 28.409 20.561 -7.852 1.00 17.07 C ATOM 257 CD1 TRP A 30 28.388 21.170 -9.077 1.00 19.27 C ATOM 258 CD2 TRP A 30 29.208 19.390 -8.004 1.00 19.72 C ATOM 259 NE1 TRP A 30 29.129 20.448 -9.979 1.00 18.45 N ATOM 260 CE2 TRP A 30 29.646 19.352 -9.346 1.00 21.04 C ATOM 261 CE3 TRP A 30 29.607 18.368 -7.134 1.00 20.65 C ATOM 262 CZ2 TRP A 30 30.461 18.331 -9.838 1.00 22.64 C ATOM 263 CZ3 TRP A 30 30.423 17.354 -7.623 1.00 23.72 C ATOM 264 CH2 TRP A 30 30.831 17.339 -8.968 1.00 23.10 C ATOM 0 H TRP A 30 26.407 21.266 -4.551 1.00 14.68 H new ATOM 0 HA TRP A 30 25.715 21.059 -7.034 1.00 15.61 H new ATOM 0 HB2 TRP A 30 27.767 22.011 -6.567 1.00 15.11 H new ATOM 0 HB3 TRP A 30 28.255 20.731 -5.824 1.00 15.11 H new ATOM 0 HD1 TRP A 30 27.937 21.960 -9.271 1.00 19.27 H new ATOM 0 HE1 TRP A 30 29.248 20.651 -10.806 1.00 18.45 H new ATOM 0 HE3 TRP A 30 29.331 18.367 -6.246 1.00 20.65 H new ATOM 0 HZ2 TRP A 30 30.743 18.324 -10.724 1.00 22.64 H new ATOM 0 HZ3 TRP A 30 30.703 16.676 -7.052 1.00 23.72 H new ATOM 0 HH2 TRP A 30 31.364 16.641 -9.274 1.00 23.10 H new ATOM 265 N SER A 31 26.539 18.235 -5.758 1.00 15.94 N ATOM 266 CA SER A 31 26.537 16.806 -6.041 1.00 16.86 C ATOM 267 C SER A 31 25.106 16.326 -6.322 1.00 17.96 C ATOM 268 O SER A 31 24.898 15.526 -7.220 1.00 17.99 O ATOM 269 CB SER A 31 27.281 15.968 -4.973 1.00 17.08 C ATOM 270 OG SER A 31 26.679 16.054 -3.700 1.00 17.35 O ATOM 0 H SER A 31 26.804 18.452 -4.969 1.00 15.94 H new ATOM 0 HA SER A 31 27.055 16.660 -6.848 1.00 16.86 H new ATOM 0 HB2 SER A 31 27.305 15.040 -5.254 1.00 17.08 H new ATOM 0 HB3 SER A 31 28.201 16.270 -4.913 1.00 17.08 H new ATOM 0 HG SER A 31 26.900 16.777 -3.334 1.00 17.35 H new ATOM 271 N ALA A 32 24.128 16.884 -5.616 1.00 18.78 N ATOM 272 CA ALA A 32 22.724 16.508 -5.803 1.00 20.63 C ATOM 273 C ALA A 32 22.214 16.735 -7.238 1.00 21.83 C ATOM 274 O ALA A 32 21.265 16.077 -7.668 1.00 22.81 O ATOM 275 CB ALA A 32 21.844 17.240 -4.794 1.00 20.13 C ATOM 0 H ALA A 32 24.255 17.488 -5.017 1.00 18.78 H new ATOM 0 HA ALA A 32 22.670 15.552 -5.648 1.00 20.63 H new ATOM 0 HB1 ALA A 32 20.918 16.984 -4.927 1.00 20.13 H new ATOM 0 HB2 ALA A 32 22.119 17.004 -3.894 1.00 20.13 H new ATOM 0 HB3 ALA A 32 21.936 18.198 -4.919 1.00 20.13 H new ATOM 276 N GLN A 33 22.853 17.635 -7.982 1.00 23.18 N ATOM 277 CA GLN A 33 22.430 17.980 -9.350 1.00 25.03 C ATOM 278 C GLN A 33 23.168 17.217 -10.451 1.00 25.73 C ATOM 279 O GLN A 33 22.880 17.406 -11.628 1.00 26.42 O ATOM 280 CB GLN A 33 22.624 19.473 -9.604 1.00 25.06 C ATOM 281 CG GLN A 33 21.996 20.392 -8.574 1.00 27.54 C ATOM 282 CD GLN A 33 22.570 21.809 -8.615 1.00 30.79 C ATOM 283 OE1 GLN A 33 23.771 22.010 -8.842 1.00 30.84 O ATOM 284 NE2 GLN A 33 21.712 22.799 -8.379 1.00 33.26 N ATOM 0 H GLN A 33 23.546 18.067 -7.712 1.00 23.18 H new ATOM 0 HA GLN A 33 21.495 17.725 -9.394 1.00 25.03 H new ATOM 0 HB2 GLN A 33 23.575 19.658 -9.644 1.00 25.06 H new ATOM 0 HB3 GLN A 33 22.256 19.688 -10.475 1.00 25.06 H new ATOM 0 HG2 GLN A 33 21.038 20.431 -8.723 1.00 27.54 H new ATOM 0 HG3 GLN A 33 22.130 20.019 -7.689 1.00 27.54 H new ATOM 0 HE21 GLN A 33 20.884 22.623 -8.225 1.00 33.26 H new ATOM 0 HE22 GLN A 33 21.985 23.614 -8.381 1.00 33.26 H new ATOM 285 N GLN A 34 24.125 16.374 -10.083 1.00 26.67 N ATOM 286 CA GLN A 34 24.944 15.680 -11.077 1.00 27.57 C ATOM 287 C GLN A 34 24.244 14.431 -11.621 1.00 28.31 C ATOM 288 O GLN A 34 23.665 13.664 -10.845 1.00 28.56 O ATOM 289 CB GLN A 34 26.316 15.325 -10.500 1.00 27.75 C ATOM 290 CG GLN A 34 27.103 16.531 -9.993 1.00 27.50 C ATOM 291 CD GLN A 34 27.166 17.663 -11.010 1.00 27.67 C ATOM 292 OE1 GLN A 34 27.762 17.520 -12.085 1.00 27.63 O ATOM 293 NE2 GLN A 34 26.549 18.790 -10.677 1.00 26.17 N ATOM 0 H GLN A 34 24.318 16.188 -9.266 1.00 26.67 H new ATOM 0 HA GLN A 34 25.072 16.288 -11.822 1.00 27.57 H new ATOM 0 HB2 GLN A 34 26.198 14.697 -9.770 1.00 27.75 H new ATOM 0 HB3 GLN A 34 26.837 14.873 -11.182 1.00 27.75 H new ATOM 0 HG2 GLN A 34 26.695 16.858 -9.176 1.00 27.50 H new ATOM 0 HG3 GLN A 34 28.005 16.253 -9.768 1.00 27.50 H new ATOM 0 HE21 GLN A 34 26.145 18.852 -9.920 1.00 26.17 H new ATOM 0 HE22 GLN A 34 26.553 19.459 -11.218 1.00 26.17 H new ATOM 294 N PRO A 35 24.288 14.227 -12.955 1.00 28.97 N ATOM 295 CA PRO A 35 23.626 13.061 -13.563 1.00 29.28 C ATOM 296 C PRO A 35 24.270 11.748 -13.124 1.00 29.44 C ATOM 297 O PRO A 35 25.501 11.632 -13.113 1.00 29.84 O ATOM 298 CB PRO A 35 23.838 13.279 -15.066 1.00 29.42 C ATOM 299 CG PRO A 35 25.088 14.113 -15.151 1.00 29.60 C ATOM 300 CD PRO A 35 25.015 15.031 -13.958 1.00 28.92 C ATOM 0 HA PRO A 35 22.694 12.992 -13.305 1.00 29.28 H new ATOM 0 HB2 PRO A 35 23.943 12.436 -15.534 1.00 29.42 H new ATOM 0 HB3 PRO A 35 23.081 13.734 -15.467 1.00 29.42 H new ATOM 0 HG2 PRO A 35 25.884 13.559 -15.122 1.00 29.60 H new ATOM 0 HG3 PRO A 35 25.122 14.615 -15.981 1.00 29.60 H new ATOM 0 HD2 PRO A 35 25.898 15.281 -13.644 1.00 28.92 H new ATOM 0 HD3 PRO A 35 24.545 15.853 -14.167 1.00 28.92 H new ATOM 301 N GLY A 36 23.440 10.781 -12.740 1.00 29.47 N ATOM 302 CA GLY A 36 23.921 9.446 -12.373 1.00 29.26 C ATOM 303 C GLY A 36 24.362 9.260 -10.929 1.00 29.16 C ATOM 304 O GLY A 36 24.812 8.175 -10.550 1.00 29.63 O ATOM 0 H GLY A 36 22.587 10.877 -12.684 1.00 29.47 H new ATOM 0 HA2 GLY A 36 23.216 8.807 -12.561 1.00 29.26 H new ATOM 0 HA3 GLY A 36 24.668 9.222 -12.950 1.00 29.26 H new ATOM 305 N LYS A 37 24.245 10.308 -10.115 1.00 28.75 N ATOM 306 CA LYS A 37 24.619 10.205 -8.709 1.00 28.32 C ATOM 307 C LYS A 37 23.510 9.627 -7.831 1.00 27.34 C ATOM 308 O LYS A 37 22.339 9.973 -7.980 1.00 27.82 O ATOM 309 CB LYS A 37 25.136 11.546 -8.173 1.00 28.43 C ATOM 310 CG LYS A 37 26.629 11.684 -8.379 1.00 29.85 C ATOM 311 CD LYS A 37 27.216 12.934 -7.751 1.00 32.03 C ATOM 312 CE LYS A 37 28.733 12.927 -7.917 1.00 34.35 C ATOM 313 NZ LYS A 37 29.297 14.304 -8.082 1.00 34.04 N ATOM 0 H LYS A 37 23.954 11.080 -10.356 1.00 28.75 H new ATOM 0 HA LYS A 37 25.347 9.566 -8.664 1.00 28.32 H new ATOM 0 HB2 LYS A 37 24.677 12.274 -8.621 1.00 28.43 H new ATOM 0 HB3 LYS A 37 24.930 11.620 -7.228 1.00 28.43 H new ATOM 0 HG2 LYS A 37 27.072 10.906 -8.007 1.00 29.85 H new ATOM 0 HG3 LYS A 37 26.817 11.690 -9.331 1.00 29.85 H new ATOM 0 HD2 LYS A 37 26.839 13.724 -8.169 1.00 32.03 H new ATOM 0 HD3 LYS A 37 26.985 12.973 -6.810 1.00 32.03 H new ATOM 0 HE2 LYS A 37 29.138 12.505 -7.143 1.00 34.35 H new ATOM 0 HE3 LYS A 37 28.969 12.389 -8.689 1.00 34.35 H new ATOM 0 HZ1 LYS A 37 29.777 14.341 -8.831 1.00 34.04 H new ATOM 0 HZ2 LYS A 37 28.632 14.894 -8.127 1.00 34.04 H new ATOM 0 HZ3 LYS A 37 29.818 14.497 -7.387 1.00 34.04 H new ATOM 314 N THR A 38 23.907 8.735 -6.926 1.00 26.29 N ATOM 315 CA THR A 38 23.005 8.075 -5.980 1.00 25.07 C ATOM 316 C THR A 38 23.161 8.645 -4.573 1.00 23.62 C ATOM 317 O THR A 38 22.224 8.616 -3.769 1.00 22.82 O ATOM 318 CB THR A 38 23.285 6.561 -5.910 1.00 25.24 C ATOM 319 OG1 THR A 38 24.701 6.348 -5.821 1.00 26.77 O ATOM 320 CG2 THR A 38 22.741 5.843 -7.151 1.00 26.30 C ATOM 0 H THR A 38 24.727 8.490 -6.842 1.00 26.29 H new ATOM 0 HA THR A 38 22.104 8.233 -6.302 1.00 25.07 H new ATOM 0 HB THR A 38 22.840 6.200 -5.127 1.00 25.24 H new ATOM 0 HG1 THR A 38 24.959 6.500 -5.036 1.00 26.77 H new ATOM 0 HG21 THR A 38 22.929 4.894 -7.084 1.00 26.30 H new ATOM 0 HG22 THR A 38 21.782 5.979 -7.210 1.00 26.30 H new ATOM 0 HG23 THR A 38 23.167 6.201 -7.945 1.00 26.30 H new ATOM 321 N HIS A 39 24.356 9.165 -4.290 1.00 22.03 N ATOM 322 CA HIS A 39 24.713 9.643 -2.965 1.00 20.67 C ATOM 323 C HIS A 39 25.289 11.062 -3.025 1.00 19.19 C ATOM 324 O HIS A 39 25.821 11.492 -4.053 1.00 18.05 O ATOM 325 CB HIS A 39 25.754 8.714 -2.326 1.00 21.06 C ATOM 326 CG HIS A 39 25.303 7.294 -2.189 1.00 22.74 C ATOM 327 ND1 HIS A 39 25.528 6.347 -3.165 1.00 24.46 N ATOM 328 CD2 HIS A 39 24.641 6.658 -1.193 1.00 23.37 C ATOM 329 CE1 HIS A 39 25.018 5.190 -2.780 1.00 24.28 C ATOM 330 NE2 HIS A 39 24.479 5.351 -1.585 1.00 24.82 N ATOM 0 H HIS A 39 24.985 9.249 -4.871 1.00 22.03 H new ATOM 0 HA HIS A 39 23.904 9.651 -2.430 1.00 20.67 H new ATOM 0 HB2 HIS A 39 26.564 8.736 -2.860 1.00 21.06 H new ATOM 0 HB3 HIS A 39 25.983 9.057 -1.448 1.00 21.06 H new ATOM 0 HD2 HIS A 39 24.351 7.035 -0.394 1.00 23.37 H new ATOM 0 HE1 HIS A 39 25.036 4.398 -3.267 1.00 24.28 H new ATOM 0 HE2 HIS A 39 24.089 4.737 -1.126 1.00 24.82 H new ATOM 331 N PHE A 40 25.163 11.774 -1.910 1.00 17.79 N ATOM 332 CA PHE A 40 25.844 13.049 -1.718 1.00 16.43 C ATOM 333 C PHE A 40 27.350 12.842 -1.727 1.00 15.77 C ATOM 334 O PHE A 40 27.857 11.853 -1.188 1.00 15.16 O ATOM 335 CB PHE A 40 25.449 13.667 -0.375 1.00 16.41 C ATOM 336 CG PHE A 40 24.049 14.194 -0.336 1.00 16.84 C ATOM 337 CD1 PHE A 40 23.752 15.452 -0.859 1.00 16.70 C ATOM 338 CD2 PHE A 40 23.020 13.432 0.220 1.00 17.78 C ATOM 339 CE1 PHE A 40 22.449 15.940 -0.835 1.00 17.36 C ATOM 340 CE2 PHE A 40 21.716 13.915 0.254 1.00 17.34 C ATOM 341 CZ PHE A 40 21.423 15.160 -0.275 1.00 17.74 C ATOM 0 H PHE A 40 24.679 11.531 -1.242 1.00 17.79 H new ATOM 0 HA PHE A 40 25.585 13.642 -2.441 1.00 16.43 H new ATOM 0 HB2 PHE A 40 25.553 12.999 0.321 1.00 16.41 H new ATOM 0 HB3 PHE A 40 26.063 14.389 -0.169 1.00 16.41 H new ATOM 0 HD1 PHE A 40 24.431 15.970 -1.227 1.00 16.70 H new ATOM 0 HD2 PHE A 40 23.208 12.592 0.572 1.00 17.78 H new ATOM 0 HE1 PHE A 40 22.258 16.779 -1.188 1.00 17.36 H new ATOM 0 HE2 PHE A 40 21.040 13.401 0.633 1.00 17.34 H new ATOM 0 HZ PHE A 40 20.550 15.479 -0.260 1.00 17.74 H new ATOM 342 N ASP A 41 28.065 13.773 -2.347 1.00 14.55 N ATOM 343 CA ASP A 41 29.484 13.901 -2.076 1.00 13.41 C ATOM 344 C ASP A 41 29.614 14.722 -0.796 1.00 12.39 C ATOM 345 O ASP A 41 28.708 15.477 -0.407 1.00 11.87 O ATOM 346 CB ASP A 41 30.205 14.623 -3.213 1.00 13.87 C ATOM 347 CG ASP A 41 30.385 13.759 -4.452 1.00 16.84 C ATOM 348 OD1 ASP A 41 30.409 12.521 -4.340 1.00 18.84 O ATOM 349 OD2 ASP A 41 30.521 14.340 -5.547 1.00 21.56 O ATOM 0 H ASP A 41 27.750 14.332 -2.920 1.00 14.55 H new ATOM 0 HA ASP A 41 29.885 13.022 -1.988 1.00 13.41 H new ATOM 0 HB2 ASP A 41 29.705 15.420 -3.451 1.00 13.87 H new ATOM 0 HB3 ASP A 41 31.075 14.917 -2.901 1.00 13.87 H new ATOM 350 N THR A 42 30.757 14.586 -0.150 1.00 11.93 N ATOM 351 CA THR A 42 30.998 15.281 1.083 1.00 10.77 C ATOM 352 C THR A 42 32.440 15.817 1.100 1.00 10.16 C ATOM 353 O THR A 42 33.260 15.469 0.243 1.00 10.15 O ATOM 354 CB THR A 42 30.709 14.360 2.293 1.00 11.51 C ATOM 355 OG1 THR A 42 30.703 15.147 3.486 1.00 11.27 O ATOM 356 CG2 THR A 42 31.730 13.212 2.388 1.00 10.37 C ATOM 0 H THR A 42 31.407 14.090 -0.416 1.00 11.93 H new ATOM 0 HA THR A 42 30.395 16.037 1.151 1.00 10.77 H new ATOM 0 HB THR A 42 29.839 13.949 2.175 1.00 11.51 H new ATOM 0 HG1 THR A 42 30.189 15.804 3.386 1.00 11.27 H new ATOM 0 HG21 THR A 42 31.521 12.655 3.154 1.00 10.37 H new ATOM 0 HG22 THR A 42 31.691 12.677 1.580 1.00 10.37 H new ATOM 0 HG23 THR A 42 32.622 13.580 2.490 1.00 10.37 H new ATOM 357 N VAL A 43 32.731 16.678 2.074 1.00 9.34 N ATOM 358 CA VAL A 43 34.019 17.343 2.164 1.00 8.82 C ATOM 359 C VAL A 43 34.912 16.530 3.109 1.00 9.13 C ATOM 360 O VAL A 43 34.606 16.380 4.310 1.00 9.40 O ATOM 361 CB VAL A 43 33.851 18.778 2.724 1.00 8.73 C ATOM 362 CG1 VAL A 43 35.218 19.485 2.920 1.00 8.46 C ATOM 363 CG2 VAL A 43 32.908 19.608 1.805 1.00 10.18 C ATOM 0 H VAL A 43 32.182 16.890 2.701 1.00 9.34 H new ATOM 0 HA VAL A 43 34.417 17.403 1.281 1.00 8.82 H new ATOM 0 HB VAL A 43 33.443 18.711 3.602 1.00 8.73 H new ATOM 0 HG11 VAL A 43 35.073 20.378 3.271 1.00 8.46 H new ATOM 0 HG12 VAL A 43 35.759 18.977 3.544 1.00 8.46 H new ATOM 0 HG13 VAL A 43 35.678 19.543 2.068 1.00 8.46 H new ATOM 0 HG21 VAL A 43 32.811 20.503 2.165 1.00 10.18 H new ATOM 0 HG22 VAL A 43 33.287 19.658 0.913 1.00 10.18 H new ATOM 0 HG23 VAL A 43 32.038 19.180 1.763 1.00 10.18 H new ATOM 364 N VAL A 44 36.002 16.008 2.559 1.00 8.47 N ATOM 365 CA VAL A 44 37.022 15.345 3.347 1.00 8.55 C ATOM 366 C VAL A 44 37.898 16.391 4.063 1.00 8.88 C ATOM 367 O VAL A 44 38.157 16.275 5.267 1.00 8.55 O ATOM 368 CB VAL A 44 37.886 14.434 2.450 1.00 7.34 C ATOM 369 CG1 VAL A 44 39.066 13.858 3.248 1.00 8.68 C ATOM 370 CG2 VAL A 44 37.026 13.290 1.883 1.00 8.03 C ATOM 0 H VAL A 44 36.168 16.030 1.715 1.00 8.47 H new ATOM 0 HA VAL A 44 36.591 14.791 4.017 1.00 8.55 H new ATOM 0 HB VAL A 44 38.237 14.963 1.716 1.00 7.34 H new ATOM 0 HG11 VAL A 44 39.599 13.288 2.672 1.00 8.68 H new ATOM 0 HG12 VAL A 44 39.616 14.584 3.583 1.00 8.68 H new ATOM 0 HG13 VAL A 44 38.729 13.338 3.994 1.00 8.68 H new ATOM 0 HG21 VAL A 44 37.574 12.721 1.320 1.00 8.03 H new ATOM 0 HG22 VAL A 44 36.661 12.766 2.614 1.00 8.03 H new ATOM 0 HG23 VAL A 44 36.300 13.661 1.357 1.00 8.03 H new ATOM 371 N GLU A 45 38.323 17.417 3.328 1.00 7.85 N ATOM 372 CA GLU A 45 39.176 18.460 3.915 1.00 8.21 C ATOM 373 C GLU A 45 39.087 19.729 3.101 1.00 8.80 C ATOM 374 O GLU A 45 38.989 19.675 1.859 1.00 8.44 O ATOM 375 CB GLU A 45 40.644 17.998 3.969 1.00 7.34 C ATOM 376 CG GLU A 45 41.504 18.891 4.883 1.00 6.52 C ATOM 377 CD GLU A 45 42.980 18.547 4.904 1.00 7.67 C ATOM 378 OE1 GLU A 45 43.366 17.539 4.277 1.00 9.70 O ATOM 379 OE2 GLU A 45 43.760 19.295 5.575 1.00 6.38 O ATOM 0 H GLU A 45 38.134 17.531 2.497 1.00 7.85 H new ATOM 0 HA GLU A 45 38.862 18.629 4.817 1.00 8.21 H new ATOM 0 HB2 GLU A 45 40.681 17.082 4.287 1.00 7.34 H new ATOM 0 HB3 GLU A 45 41.016 18.003 3.073 1.00 7.34 H new ATOM 0 HG2 GLU A 45 41.404 19.813 4.599 1.00 6.52 H new ATOM 0 HG3 GLU A 45 41.159 18.833 5.788 1.00 6.52 H new ATOM 380 N VAL A 46 39.114 20.867 3.791 1.00 8.72 N ATOM 381 CA VAL A 46 39.262 22.156 3.107 1.00 9.18 C ATOM 382 C VAL A 46 40.750 22.378 2.892 1.00 9.82 C ATOM 383 O VAL A 46 41.523 22.490 3.859 1.00 9.23 O ATOM 384 CB VAL A 46 38.644 23.330 3.934 1.00 9.91 C ATOM 385 CG1 VAL A 46 38.932 24.673 3.247 1.00 10.18 C ATOM 386 CG2 VAL A 46 37.159 23.097 4.146 1.00 9.75 C ATOM 0 H VAL A 46 39.049 20.918 4.647 1.00 8.72 H new ATOM 0 HA VAL A 46 38.785 22.138 2.263 1.00 9.18 H new ATOM 0 HB VAL A 46 39.058 23.361 4.811 1.00 9.91 H new ATOM 0 HG11 VAL A 46 38.544 25.393 3.768 1.00 10.18 H new ATOM 0 HG12 VAL A 46 39.891 24.803 3.180 1.00 10.18 H new ATOM 0 HG13 VAL A 46 38.543 24.672 2.358 1.00 10.18 H new ATOM 0 HG21 VAL A 46 36.786 23.831 4.660 1.00 9.75 H new ATOM 0 HG22 VAL A 46 36.713 23.046 3.286 1.00 9.75 H new ATOM 0 HG23 VAL A 46 37.027 22.266 4.628 1.00 9.75 H new ATOM 387 N LEU A 47 41.158 22.405 1.619 1.00 9.70 N ATOM 388 CA LEU A 47 42.582 22.490 1.261 1.00 10.05 C ATOM 389 C LEU A 47 43.097 23.907 1.083 1.00 11.07 C ATOM 390 O LEU A 47 44.297 24.154 1.272 1.00 11.85 O ATOM 391 CB LEU A 47 42.860 21.709 -0.034 1.00 10.00 C ATOM 392 CG LEU A 47 42.289 20.295 -0.092 1.00 9.22 C ATOM 393 CD1 LEU A 47 42.431 19.727 -1.510 1.00 7.71 C ATOM 394 CD2 LEU A 47 42.992 19.410 0.916 1.00 11.02 C ATOM 0 H LEU A 47 40.625 22.375 0.945 1.00 9.70 H new ATOM 0 HA LEU A 47 43.054 22.103 2.015 1.00 10.05 H new ATOM 0 HB2 LEU A 47 42.502 22.215 -0.780 1.00 10.00 H new ATOM 0 HB3 LEU A 47 43.820 21.657 -0.161 1.00 10.00 H new ATOM 0 HG LEU A 47 41.346 20.323 0.132 1.00 9.22 H new ATOM 0 HD11 LEU A 47 42.066 18.829 -1.537 1.00 7.71 H new ATOM 0 HD12 LEU A 47 41.948 20.291 -2.135 1.00 7.71 H new ATOM 0 HD13 LEU A 47 43.369 19.702 -1.756 1.00 7.71 H new ATOM 0 HD21 LEU A 47 42.623 18.514 0.873 1.00 11.02 H new ATOM 0 HD22 LEU A 47 43.940 19.379 0.714 1.00 11.02 H new ATOM 0 HD23 LEU A 47 42.863 19.769 1.808 1.00 11.02 H new ATOM 395 N LYS A 48 42.210 24.833 0.706 1.00 10.25 N ATOM 396 CA LYS A 48 42.602 26.225 0.477 1.00 10.64 C ATOM 397 C LYS A 48 41.352 27.092 0.607 1.00 10.76 C ATOM 398 O LYS A 48 40.277 26.668 0.177 1.00 9.36 O ATOM 399 CB LYS A 48 43.200 26.393 -0.918 1.00 10.81 C ATOM 400 CG LYS A 48 44.075 27.654 -1.134 1.00 10.81 C ATOM 401 CD LYS A 48 44.545 27.722 -2.589 1.00 13.15 C ATOM 402 CE LYS A 48 45.282 29.036 -2.947 1.00 12.11 C ATOM 403 NZ LYS A 48 46.607 29.141 -2.321 1.00 11.99 N ATOM 0 H LYS A 48 41.375 24.673 0.578 1.00 10.25 H new ATOM 0 HA LYS A 48 43.273 26.488 1.126 1.00 10.64 H new ATOM 0 HB2 LYS A 48 43.737 25.610 -1.117 1.00 10.81 H new ATOM 0 HB3 LYS A 48 42.475 26.410 -1.562 1.00 10.81 H new ATOM 0 HG2 LYS A 48 43.568 28.451 -0.912 1.00 10.81 H new ATOM 0 HG3 LYS A 48 44.841 27.631 -0.539 1.00 10.81 H new ATOM 0 HD2 LYS A 48 45.135 26.972 -2.765 1.00 13.15 H new ATOM 0 HD3 LYS A 48 43.777 27.622 -3.173 1.00 13.15 H new ATOM 0 HE2 LYS A 48 45.380 29.094 -3.910 1.00 12.11 H new ATOM 0 HE3 LYS A 48 44.739 29.791 -2.671 1.00 12.11 H new ATOM 0 HZ1 LYS A 48 47.083 29.768 -2.736 1.00 11.99 H new ATOM 0 HZ2 LYS A 48 46.514 29.359 -1.463 1.00 11.99 H new ATOM 0 HZ3 LYS A 48 47.028 28.359 -2.384 1.00 11.99 H new ATOM 404 N VAL A 49 41.511 28.271 1.225 1.00 10.21 N ATOM 405 CA VAL A 49 40.406 29.252 1.365 1.00 10.72 C ATOM 406 C VAL A 49 40.945 30.582 0.879 1.00 10.32 C ATOM 407 O VAL A 49 42.005 31.045 1.323 1.00 10.90 O ATOM 408 CB VAL A 49 39.934 29.411 2.832 1.00 11.03 C ATOM 409 CG1 VAL A 49 38.761 30.452 2.965 1.00 11.16 C ATOM 410 CG2 VAL A 49 39.507 28.055 3.414 1.00 11.00 C ATOM 0 H VAL A 49 42.254 28.528 1.574 1.00 10.21 H new ATOM 0 HA VAL A 49 39.641 28.945 0.854 1.00 10.72 H new ATOM 0 HB VAL A 49 40.688 29.751 3.339 1.00 11.03 H new ATOM 0 HG11 VAL A 49 38.495 30.523 3.895 1.00 11.16 H new ATOM 0 HG12 VAL A 49 39.060 31.319 2.648 1.00 11.16 H new ATOM 0 HG13 VAL A 49 38.005 30.157 2.434 1.00 11.16 H new ATOM 0 HG21 VAL A 49 39.215 28.174 4.331 1.00 11.00 H new ATOM 0 HG22 VAL A 49 38.778 27.692 2.888 1.00 11.00 H new ATOM 0 HG23 VAL A 49 40.258 27.442 3.391 1.00 11.00 H new ATOM 411 N GLU A 50 40.207 31.211 -0.031 1.00 10.90 N ATOM 412 CA GLU A 50 40.566 32.520 -0.539 1.00 10.20 C ATOM 413 C GLU A 50 39.291 33.318 -0.585 1.00 10.42 C ATOM 414 O GLU A 50 38.258 32.786 -0.984 1.00 9.94 O ATOM 415 CB GLU A 50 41.097 32.421 -1.965 1.00 11.17 C ATOM 416 CG GLU A 50 42.372 31.590 -2.106 1.00 13.39 C ATOM 417 CD GLU A 50 42.676 31.297 -3.551 1.00 13.19 C ATOM 418 OE1 GLU A 50 42.128 30.303 -4.092 1.00 12.02 O ATOM 419 OE2 GLU A 50 43.460 32.078 -4.139 1.00 14.03 O ATOM 0 H GLU A 50 39.485 30.887 -0.368 1.00 10.90 H new ATOM 0 HA GLU A 50 41.248 32.920 0.023 1.00 10.20 H new ATOM 0 HB2 GLU A 50 40.408 32.036 -2.529 1.00 11.17 H new ATOM 0 HB3 GLU A 50 41.268 33.316 -2.298 1.00 11.17 H new ATOM 0 HG2 GLU A 50 43.117 32.066 -1.707 1.00 13.39 H new ATOM 0 HG3 GLU A 50 42.273 30.757 -1.619 1.00 13.39 H new ATOM 420 N THR A 51 39.350 34.575 -0.172 1.00 9.86 N ATOM 421 CA THR A 51 38.164 35.426 -0.291 1.00 10.19 C ATOM 422 C THR A 51 38.434 36.758 -0.991 1.00 10.54 C ATOM 423 O THR A 51 39.556 37.289 -0.950 1.00 10.95 O ATOM 424 CB THR A 51 37.472 35.662 1.075 1.00 10.04 C ATOM 425 OG1 THR A 51 38.291 36.503 1.905 1.00 9.81 O ATOM 426 CG2 THR A 51 37.154 34.307 1.766 1.00 13.25 C ATOM 0 H THR A 51 40.043 34.951 0.171 1.00 9.86 H new ATOM 0 HA THR A 51 37.556 34.928 -0.860 1.00 10.19 H new ATOM 0 HB THR A 51 36.629 36.119 0.929 1.00 10.04 H new ATOM 0 HG1 THR A 51 38.232 37.299 1.643 1.00 9.81 H new ATOM 0 HG21 THR A 51 36.722 34.472 2.619 1.00 13.25 H new ATOM 0 HG22 THR A 51 36.563 33.786 1.200 1.00 13.25 H new ATOM 0 HG23 THR A 51 37.978 33.816 1.911 1.00 13.25 H new ATOM 427 N GLN A 52 37.378 37.301 -1.596 1.00 11.85 N ATOM 428 CA GLN A 52 37.362 38.609 -2.286 1.00 13.36 C ATOM 429 C GLN A 52 36.121 39.302 -1.739 1.00 12.31 C ATOM 430 O GLN A 52 35.045 38.709 -1.832 1.00 12.16 O ATOM 431 CB GLN A 52 37.045 38.393 -3.779 1.00 13.51 C ATOM 432 CG GLN A 52 38.188 38.127 -4.684 1.00 19.23 C ATOM 433 CD GLN A 52 37.799 38.239 -6.126 1.00 19.43 C ATOM 434 OE1 GLN A 52 36.778 37.699 -6.565 1.00 14.89 O ATOM 435 NE2 GLN A 52 38.608 38.958 -6.885 1.00 22.08 N ATOM 0 H GLN A 52 36.615 36.906 -1.621 1.00 11.85 H new ATOM 0 HA GLN A 52 38.201 39.082 -2.167 1.00 13.36 H new ATOM 0 HB2 GLN A 52 36.426 37.649 -3.850 1.00 13.51 H new ATOM 0 HB3 GLN A 52 36.581 39.180 -4.104 1.00 13.51 H new ATOM 0 HG2 GLN A 52 38.903 38.754 -4.493 1.00 19.23 H new ATOM 0 HG3 GLN A 52 38.536 37.238 -4.512 1.00 19.23 H new ATOM 0 HE21 GLN A 52 39.310 39.319 -6.544 1.00 22.08 H new ATOM 0 HE22 GLN A 52 38.432 39.065 -7.720 1.00 22.08 H new ATOM 436 N THR A 53 36.217 40.532 -1.229 1.00 11.00 N ATOM 437 CA THR A 53 35.004 41.270 -0.807 1.00 10.27 C ATOM 438 C THR A 53 34.957 42.644 -1.455 1.00 10.44 C ATOM 439 O THR A 53 35.966 43.353 -1.493 1.00 10.53 O ATOM 440 CB THR A 53 34.946 41.430 0.745 1.00 10.90 C ATOM 441 OG1 THR A 53 34.862 40.126 1.331 1.00 11.08 O ATOM 442 CG2 THR A 53 33.767 42.266 1.196 1.00 10.31 C ATOM 0 H THR A 53 36.957 40.957 -1.117 1.00 11.00 H new ATOM 0 HA THR A 53 34.237 40.751 -1.096 1.00 10.27 H new ATOM 0 HB THR A 53 35.749 41.892 1.033 1.00 10.90 H new ATOM 0 HG1 THR A 53 35.374 40.084 1.995 1.00 11.08 H new ATOM 0 HG21 THR A 53 33.772 42.338 2.163 1.00 10.31 H new ATOM 0 HG22 THR A 53 33.830 43.152 0.806 1.00 10.31 H new ATOM 0 HG23 THR A 53 32.942 41.845 0.908 1.00 10.31 H new ATOM 443 N VAL A 54 33.790 42.978 -1.987 1.00 8.65 N ATOM 444 CA VAL A 54 33.487 44.336 -2.436 1.00 8.70 C ATOM 445 C VAL A 54 32.331 44.810 -1.560 1.00 8.89 C ATOM 446 O VAL A 54 32.571 45.510 -0.569 1.00 8.87 O ATOM 447 CB VAL A 54 33.247 44.407 -3.971 1.00 8.44 C ATOM 448 CG1 VAL A 54 32.740 45.802 -4.374 1.00 8.31 C ATOM 449 CG2 VAL A 54 34.536 44.057 -4.736 1.00 9.81 C ATOM 0 H VAL A 54 33.144 42.421 -2.100 1.00 8.65 H new ATOM 0 HA VAL A 54 34.235 44.944 -2.324 1.00 8.70 H new ATOM 0 HB VAL A 54 32.567 43.756 -4.205 1.00 8.44 H new ATOM 0 HG11 VAL A 54 32.596 45.829 -5.333 1.00 8.31 H new ATOM 0 HG12 VAL A 54 31.905 45.988 -3.916 1.00 8.31 H new ATOM 0 HG13 VAL A 54 33.399 46.470 -4.128 1.00 8.31 H new ATOM 0 HG21 VAL A 54 34.370 44.106 -5.690 1.00 9.81 H new ATOM 0 HG22 VAL A 54 35.235 44.686 -4.498 1.00 9.81 H new ATOM 0 HG23 VAL A 54 34.817 43.158 -4.503 1.00 9.81 H new ATOM 450 N ALA A 55 31.100 44.398 -1.879 1.00 8.03 N ATOM 451 CA ALA A 55 30.002 44.485 -0.927 1.00 7.59 C ATOM 452 C ALA A 55 29.745 43.081 -0.425 1.00 7.97 C ATOM 453 O ALA A 55 30.004 42.774 0.760 1.00 6.68 O ATOM 454 CB ALA A 55 28.744 45.085 -1.578 1.00 7.96 C ATOM 0 H ALA A 55 30.885 44.066 -2.643 1.00 8.03 H new ATOM 0 HA ALA A 55 30.232 45.074 -0.192 1.00 7.59 H new ATOM 0 HB1 ALA A 55 28.031 45.131 -0.922 1.00 7.96 H new ATOM 0 HB2 ALA A 55 28.942 45.977 -1.903 1.00 7.96 H new ATOM 0 HB3 ALA A 55 28.465 44.526 -2.320 1.00 7.96 H new ATOM 455 N GLY A 56 29.289 42.208 -1.334 1.00 8.18 N ATOM 456 CA GLY A 56 29.301 40.776 -1.067 1.00 8.69 C ATOM 457 C GLY A 56 30.716 40.181 -1.116 1.00 8.80 C ATOM 458 O GLY A 56 31.725 40.895 -1.323 1.00 9.05 O ATOM 0 H GLY A 56 28.973 42.429 -2.103 1.00 8.18 H new ATOM 0 HA2 GLY A 56 28.913 40.610 -0.194 1.00 8.69 H new ATOM 0 HA3 GLY A 56 28.740 40.324 -1.717 1.00 8.69 H new ATOM 459 N THR A 57 30.791 38.877 -0.888 1.00 8.50 N ATOM 460 CA THR A 57 32.081 38.151 -0.811 1.00 8.60 C ATOM 461 C THR A 57 32.042 36.925 -1.711 1.00 8.90 C ATOM 462 O THR A 57 31.044 36.197 -1.714 1.00 8.99 O ATOM 463 CB THR A 57 32.346 37.721 0.648 1.00 9.06 C ATOM 464 OG1 THR A 57 32.496 38.883 1.463 1.00 9.39 O ATOM 465 CG2 THR A 57 33.634 36.886 0.782 1.00 8.75 C ATOM 0 H THR A 57 30.102 38.376 -0.772 1.00 8.50 H new ATOM 0 HA THR A 57 32.795 38.737 -1.108 1.00 8.60 H new ATOM 0 HB THR A 57 31.591 37.181 0.930 1.00 9.06 H new ATOM 0 HG1 THR A 57 33.270 39.195 1.367 1.00 9.39 H new ATOM 0 HG21 THR A 57 33.763 36.637 1.711 1.00 8.75 H new ATOM 0 HG22 THR A 57 33.558 36.085 0.240 1.00 8.75 H new ATOM 0 HG23 THR A 57 34.392 37.410 0.479 1.00 8.75 H new ATOM 466 N ASN A 58 33.128 36.709 -2.457 1.00 8.11 N ATOM 467 CA ASN A 58 33.413 35.404 -3.066 1.00 7.14 C ATOM 468 C ASN A 58 34.255 34.578 -2.109 1.00 7.45 C ATOM 469 O ASN A 58 35.300 35.036 -1.648 1.00 8.13 O ATOM 470 CB ASN A 58 34.216 35.557 -4.355 1.00 7.28 C ATOM 471 CG ASN A 58 33.375 35.978 -5.529 1.00 7.92 C ATOM 472 OD1 ASN A 58 32.173 35.733 -5.567 1.00 8.25 O ATOM 473 ND2 ASN A 58 34.023 36.617 -6.514 1.00 7.57 N ATOM 0 H ASN A 58 33.719 37.311 -2.624 1.00 8.11 H new ATOM 0 HA ASN A 58 32.563 34.977 -3.258 1.00 7.14 H new ATOM 0 HB2 ASN A 58 34.918 36.212 -4.216 1.00 7.28 H new ATOM 0 HB3 ASN A 58 34.650 34.714 -4.561 1.00 7.28 H new ATOM 0 HD21 ASN A 58 33.595 36.876 -7.213 1.00 7.57 H new ATOM 0 HD22 ASN A 58 34.867 36.768 -6.446 1.00 7.57 H new ATOM 474 N TYR A 59 33.797 33.372 -1.833 1.00 7.56 N ATOM 475 CA TYR A 59 34.617 32.385 -1.145 1.00 7.90 C ATOM 476 C TYR A 59 35.072 31.394 -2.190 1.00 7.78 C ATOM 477 O TYR A 59 34.239 30.635 -2.724 1.00 9.87 O ATOM 478 CB TYR A 59 33.784 31.671 -0.091 1.00 7.65 C ATOM 479 CG TYR A 59 33.237 32.598 0.956 1.00 7.73 C ATOM 480 CD1 TYR A 59 33.992 32.907 2.101 1.00 7.33 C ATOM 481 CD2 TYR A 59 31.973 33.172 0.822 1.00 9.53 C ATOM 482 CE1 TYR A 59 33.496 33.765 3.085 1.00 8.17 C ATOM 483 CE2 TYR A 59 31.471 34.029 1.791 1.00 7.50 C ATOM 484 CZ TYR A 59 32.239 34.322 2.912 1.00 6.94 C ATOM 485 OH TYR A 59 31.745 35.171 3.855 1.00 9.54 O ATOM 0 H TYR A 59 33.007 33.099 -2.036 1.00 7.56 H new ATOM 0 HA TYR A 59 35.373 32.803 -0.704 1.00 7.90 H new ATOM 0 HB2 TYR A 59 33.048 31.212 -0.525 1.00 7.65 H new ATOM 0 HB3 TYR A 59 34.328 30.992 0.338 1.00 7.65 H new ATOM 0 HD1 TYR A 59 34.837 32.533 2.205 1.00 7.33 H new ATOM 0 HD2 TYR A 59 31.459 32.977 0.072 1.00 9.53 H new ATOM 0 HE1 TYR A 59 34.000 33.959 3.842 1.00 8.17 H new ATOM 0 HE2 TYR A 59 30.626 34.405 1.691 1.00 7.50 H new ATOM 0 HH TYR A 59 32.379 35.577 4.226 1.00 9.54 H new ATOM 486 N ARG A 60 36.375 31.380 -2.476 1.00 8.33 N ATOM 487 CA ARG A 60 36.934 30.361 -3.372 1.00 7.92 C ATOM 488 C ARG A 60 37.583 29.278 -2.516 1.00 7.82 C ATOM 489 O ARG A 60 38.593 29.507 -1.847 1.00 8.84 O ATOM 490 CB ARG A 60 37.938 30.957 -4.363 1.00 8.55 C ATOM 491 CG ARG A 60 38.430 29.886 -5.366 1.00 7.81 C ATOM 492 CD ARG A 60 39.095 30.511 -6.596 1.00 10.68 C ATOM 493 NE ARG A 60 40.368 31.147 -6.286 1.00 12.06 N ATOM 494 CZ ARG A 60 41.021 31.970 -7.119 1.00 13.11 C ATOM 495 NH1 ARG A 60 40.499 32.286 -8.299 1.00 16.27 N ATOM 496 NH2 ARG A 60 42.191 32.495 -6.756 1.00 16.64 N ATOM 0 H ARG A 60 36.947 31.943 -2.167 1.00 8.33 H new ATOM 0 HA ARG A 60 36.220 29.980 -3.907 1.00 7.92 H new ATOM 0 HB2 ARG A 60 37.525 31.691 -4.845 1.00 8.55 H new ATOM 0 HB3 ARG A 60 38.695 31.325 -3.880 1.00 8.55 H new ATOM 0 HG2 ARG A 60 39.060 29.296 -4.924 1.00 7.81 H new ATOM 0 HG3 ARG A 60 37.680 29.340 -5.648 1.00 7.81 H new ATOM 0 HD2 ARG A 60 39.236 29.824 -7.267 1.00 10.68 H new ATOM 0 HD3 ARG A 60 38.496 31.168 -6.984 1.00 10.68 H new ATOM 0 HE ARG A 60 40.723 30.984 -5.520 1.00 12.06 H new ATOM 0 HH11 ARG A 60 39.737 31.962 -8.533 1.00 16.27 H new ATOM 0 HH12 ARG A 60 40.923 32.814 -8.829 1.00 16.27 H new ATOM 0 HH21 ARG A 60 42.527 32.306 -5.987 1.00 16.64 H new ATOM 0 HH22 ARG A 60 42.610 33.023 -7.290 1.00 16.64 H new ATOM 497 N LEU A 61 36.947 28.121 -2.506 1.00 8.66 N ATOM 498 CA LEU A 61 37.368 27.027 -1.629 1.00 8.15 C ATOM 499 C LEU A 61 37.886 25.895 -2.482 1.00 9.08 C ATOM 500 O LEU A 61 37.201 25.455 -3.433 1.00 9.12 O ATOM 501 CB LEU A 61 36.187 26.556 -0.786 1.00 8.30 C ATOM 502 CG LEU A 61 35.355 27.639 -0.058 1.00 7.93 C ATOM 503 CD1 LEU A 61 34.222 26.960 0.702 1.00 9.40 C ATOM 504 CD2 LEU A 61 36.240 28.395 0.889 1.00 10.78 C ATOM 0 H LEU A 61 36.266 27.941 -2.999 1.00 8.66 H new ATOM 0 HA LEU A 61 38.069 27.331 -1.032 1.00 8.15 H new ATOM 0 HB2 LEU A 61 35.589 26.055 -1.362 1.00 8.30 H new ATOM 0 HB3 LEU A 61 36.523 25.937 -0.119 1.00 8.30 H new ATOM 0 HG LEU A 61 34.981 28.263 -0.700 1.00 7.93 H new ATOM 0 HD11 LEU A 61 33.694 27.631 1.163 1.00 9.40 H new ATOM 0 HD12 LEU A 61 33.658 26.477 0.078 1.00 9.40 H new ATOM 0 HD13 LEU A 61 34.592 26.340 1.350 1.00 9.40 H new ATOM 0 HD21 LEU A 61 35.720 29.074 1.346 1.00 10.78 H new ATOM 0 HD22 LEU A 61 36.615 27.782 1.541 1.00 10.78 H new ATOM 0 HD23 LEU A 61 36.958 28.818 0.393 1.00 10.78 H new ATOM 505 N THR A 62 39.072 25.408 -2.133 1.00 8.31 N ATOM 506 CA THR A 62 39.622 24.225 -2.769 1.00 9.18 C ATOM 507 C THR A 62 39.477 23.088 -1.775 1.00 8.84 C ATOM 508 O THR A 62 39.895 23.208 -0.626 1.00 8.41 O ATOM 509 CB THR A 62 41.084 24.438 -3.162 1.00 9.72 C ATOM 510 OG1 THR A 62 41.170 25.640 -3.928 1.00 10.64 O ATOM 511 CG2 THR A 62 41.583 23.258 -4.032 1.00 10.79 C ATOM 0 H THR A 62 39.574 25.753 -1.526 1.00 8.31 H new ATOM 0 HA THR A 62 39.148 24.023 -3.591 1.00 9.18 H new ATOM 0 HB THR A 62 41.630 24.495 -2.362 1.00 9.72 H new ATOM 0 HG1 THR A 62 41.102 26.303 -3.417 1.00 10.64 H new ATOM 0 HG21 THR A 62 42.511 23.404 -4.275 1.00 10.79 H new ATOM 0 HG22 THR A 62 41.507 22.431 -3.530 1.00 10.79 H new ATOM 0 HG23 THR A 62 41.044 23.198 -4.836 1.00 10.79 H new ATOM 512 N LEU A 63 38.855 22.007 -2.232 1.00 8.78 N ATOM 513 CA LEU A 63 38.351 20.948 -1.357 1.00 9.21 C ATOM 514 C LEU A 63 38.827 19.566 -1.780 1.00 9.23 C ATOM 515 O LEU A 63 38.959 19.290 -2.980 1.00 9.23 O ATOM 516 CB LEU A 63 36.812 20.953 -1.430 1.00 8.95 C ATOM 517 CG LEU A 63 36.118 22.295 -1.125 1.00 9.66 C ATOM 518 CD1 LEU A 63 34.619 22.141 -1.259 1.00 10.79 C ATOM 519 CD2 LEU A 63 36.505 22.739 0.300 1.00 8.03 C ATOM 0 H LEU A 63 38.711 21.864 -3.068 1.00 8.78 H new ATOM 0 HA LEU A 63 38.682 21.124 -0.462 1.00 9.21 H new ATOM 0 HB2 LEU A 63 36.549 20.669 -2.319 1.00 8.95 H new ATOM 0 HB3 LEU A 63 36.476 20.288 -0.809 1.00 8.95 H new ATOM 0 HG LEU A 63 36.405 22.973 -1.757 1.00 9.66 H new ATOM 0 HD11 LEU A 63 34.188 22.988 -1.066 1.00 10.79 H new ATOM 0 HD12 LEU A 63 34.401 21.867 -2.164 1.00 10.79 H new ATOM 0 HD13 LEU A 63 34.305 21.469 -0.633 1.00 10.79 H new ATOM 0 HD21 LEU A 63 36.074 23.584 0.504 1.00 8.03 H new ATOM 0 HD22 LEU A 63 36.217 22.067 0.938 1.00 8.03 H new ATOM 0 HD23 LEU A 63 37.467 22.846 0.356 1.00 8.03 H new ATOM 520 N LYS A 64 39.059 18.681 -0.808 1.00 7.96 N ATOM 521 CA LYS A 64 39.165 17.265 -1.145 1.00 8.23 C ATOM 522 C LYS A 64 37.776 16.686 -0.912 1.00 8.19 C ATOM 523 O LYS A 64 37.218 16.828 0.183 1.00 9.04 O ATOM 524 CB LYS A 64 40.235 16.558 -0.257 1.00 8.01 C ATOM 525 CG LYS A 64 40.670 15.223 -0.847 1.00 11.10 C ATOM 526 CD LYS A 64 41.619 15.507 -2.031 1.00 16.90 C ATOM 527 CE LYS A 64 42.539 14.336 -2.344 1.00 22.54 C ATOM 528 NZ LYS A 64 43.728 14.794 -3.106 1.00 24.64 N ATOM 0 H LYS A 64 39.155 18.873 0.025 1.00 7.96 H new ATOM 0 HA LYS A 64 39.452 17.133 -2.062 1.00 8.23 H new ATOM 0 HB2 LYS A 64 41.008 17.136 -0.161 1.00 8.01 H new ATOM 0 HB3 LYS A 64 39.874 16.416 0.632 1.00 8.01 H new ATOM 0 HG2 LYS A 64 41.118 14.686 -0.175 1.00 11.10 H new ATOM 0 HG3 LYS A 64 39.898 14.717 -1.146 1.00 11.10 H new ATOM 0 HD2 LYS A 64 41.093 15.719 -2.818 1.00 16.90 H new ATOM 0 HD3 LYS A 64 42.156 16.290 -1.829 1.00 16.90 H new ATOM 0 HE2 LYS A 64 42.821 13.911 -1.519 1.00 22.54 H new ATOM 0 HE3 LYS A 64 42.058 13.668 -2.857 1.00 22.54 H new ATOM 0 HZ1 LYS A 64 44.454 14.377 -2.803 1.00 24.64 H new ATOM 0 HZ2 LYS A 64 43.618 14.607 -3.969 1.00 24.64 H new ATOM 0 HZ3 LYS A 64 43.826 15.673 -3.003 1.00 24.64 H new ATOM 529 N VAL A 65 37.202 16.089 -1.963 1.00 7.85 N ATOM 530 CA VAL A 65 35.801 15.618 -1.976 1.00 9.35 C ATOM 531 C VAL A 65 35.757 14.102 -2.226 1.00 8.94 C ATOM 532 O VAL A 65 36.565 13.566 -2.978 1.00 10.52 O ATOM 533 CB VAL A 65 35.039 16.381 -3.102 1.00 9.45 C ATOM 534 CG1 VAL A 65 33.622 15.863 -3.320 1.00 10.09 C ATOM 535 CG2 VAL A 65 35.032 17.894 -2.779 1.00 12.06 C ATOM 0 H VAL A 65 37.618 15.942 -2.701 1.00 7.85 H new ATOM 0 HA VAL A 65 35.380 15.792 -1.120 1.00 9.35 H new ATOM 0 HB VAL A 65 35.510 16.224 -3.935 1.00 9.45 H new ATOM 0 HG11 VAL A 65 33.197 16.371 -4.028 1.00 10.09 H new ATOM 0 HG12 VAL A 65 33.655 14.926 -3.570 1.00 10.09 H new ATOM 0 HG13 VAL A 65 33.112 15.961 -2.501 1.00 10.09 H new ATOM 0 HG21 VAL A 65 34.559 18.372 -3.478 1.00 12.06 H new ATOM 0 HG22 VAL A 65 34.588 18.042 -1.929 1.00 12.06 H new ATOM 0 HG23 VAL A 65 35.945 18.218 -2.727 1.00 12.06 H new ATOM 536 N ALA A 66 34.816 13.414 -1.587 1.00 9.50 N ATOM 537 CA ALA A 66 34.593 12.000 -1.854 1.00 10.37 C ATOM 538 C ALA A 66 33.117 11.700 -1.705 1.00 11.54 C ATOM 539 O ALA A 66 32.385 12.446 -1.046 1.00 11.35 O ATOM 540 CB ALA A 66 35.397 11.156 -0.902 1.00 9.69 C ATOM 0 H ALA A 66 34.294 13.751 -0.992 1.00 9.50 H new ATOM 0 HA ALA A 66 34.877 11.791 -2.757 1.00 10.37 H new ATOM 0 HB1 ALA A 66 35.240 10.217 -1.090 1.00 9.69 H new ATOM 0 HB2 ALA A 66 36.340 11.354 -1.011 1.00 9.69 H new ATOM 0 HB3 ALA A 66 35.130 11.352 0.010 1.00 9.69 H new ATOM 541 N GLU A 67 32.672 10.608 -2.318 1.00 13.24 N ATOM 542 CA GLU A 67 31.278 10.230 -2.183 1.00 15.23 C ATOM 543 C GLU A 67 30.969 9.730 -0.764 1.00 16.06 C ATOM 544 O GLU A 67 31.718 8.930 -0.198 1.00 16.22 O ATOM 545 CB GLU A 67 30.931 9.175 -3.232 1.00 16.19 C ATOM 546 CG GLU A 67 29.467 8.843 -3.344 1.00 19.15 C ATOM 547 CD GLU A 67 29.254 7.630 -4.227 1.00 26.23 C ATOM 548 OE1 GLU A 67 30.125 7.362 -5.095 1.00 29.22 O ATOM 549 OE2 GLU A 67 28.237 6.932 -4.037 1.00 27.97 O ATOM 0 H GLU A 67 33.151 10.085 -2.805 1.00 13.24 H new ATOM 0 HA GLU A 67 30.726 11.013 -2.332 1.00 15.23 H new ATOM 0 HB2 GLU A 67 31.246 9.483 -4.096 1.00 16.19 H new ATOM 0 HB3 GLU A 67 31.418 8.362 -3.026 1.00 16.19 H new ATOM 0 HG2 GLU A 67 29.101 8.674 -2.462 1.00 19.15 H new ATOM 0 HG3 GLU A 67 28.986 9.602 -3.709 1.00 19.15 H new ATOM 550 N SER A 68 29.880 10.225 -0.188 1.00 17.03 N ATOM 551 CA SER A 68 29.468 9.790 1.144 1.00 18.03 C ATOM 552 C SER A 68 28.599 8.540 1.040 1.00 19.14 C ATOM 553 O SER A 68 28.374 8.031 -0.055 1.00 19.01 O ATOM 554 CB SER A 68 28.721 10.912 1.862 1.00 18.00 C ATOM 555 OG SER A 68 27.358 10.929 1.476 1.00 17.48 O ATOM 0 H SER A 68 29.366 10.812 -0.549 1.00 17.03 H new ATOM 0 HA SER A 68 30.258 9.573 1.663 1.00 18.03 H new ATOM 0 HB2 SER A 68 28.789 10.790 2.822 1.00 18.00 H new ATOM 0 HB3 SER A 68 29.132 11.766 1.654 1.00 18.00 H new ATOM 0 HG SER A 68 27.295 11.189 0.680 1.00 17.48 H new ATOM 556 N THR A 69 28.126 8.038 2.180 1.00 20.60 N ATOM 557 CA THR A 69 27.209 6.897 2.189 1.00 21.87 C ATOM 558 C THR A 69 25.752 7.361 2.350 1.00 22.29 C ATOM 559 O THR A 69 24.830 6.545 2.480 1.00 22.76 O ATOM 560 CB THR A 69 27.616 5.826 3.250 1.00 22.35 C ATOM 561 OG1 THR A 69 28.036 6.476 4.461 1.00 23.39 O ATOM 562 CG2 THR A 69 28.776 4.972 2.718 1.00 21.82 C ATOM 0 H THR A 69 28.323 8.343 2.959 1.00 20.60 H new ATOM 0 HA THR A 69 27.276 6.459 1.326 1.00 21.87 H new ATOM 0 HB THR A 69 26.849 5.259 3.429 1.00 22.35 H new ATOM 0 HG1 THR A 69 28.253 5.897 5.030 1.00 23.39 H new ATOM 0 HG21 THR A 69 29.022 4.310 3.383 1.00 21.82 H new ATOM 0 HG22 THR A 69 28.501 4.524 1.903 1.00 21.82 H new ATOM 0 HG23 THR A 69 29.539 5.542 2.532 1.00 21.82 H new ATOM 563 N CYS A 70 25.555 8.678 2.315 1.00 22.20 N ATOM 564 CA CYS A 70 24.237 9.271 2.481 1.00 22.71 C ATOM 565 C CYS A 70 23.541 9.361 1.132 1.00 22.31 C ATOM 566 O CYS A 70 24.014 10.039 0.233 1.00 21.76 O ATOM 567 CB CYS A 70 24.343 10.661 3.128 1.00 22.70 C ATOM 568 SG CYS A 70 24.748 10.619 4.898 1.00 25.38 S ATOM 0 H CYS A 70 26.185 9.251 2.194 1.00 22.20 H new ATOM 0 HA CYS A 70 23.712 8.707 3.070 1.00 22.71 H new ATOM 0 HB2 CYS A 70 25.021 11.174 2.662 1.00 22.70 H new ATOM 0 HB3 CYS A 70 23.502 11.129 3.009 1.00 22.70 H new ATOM 569 N GLU A 71 22.414 8.665 0.998 1.00 22.28 N ATOM 570 CA GLU A 71 21.651 8.672 -0.246 1.00 22.62 C ATOM 571 C GLU A 71 21.044 10.046 -0.524 1.00 22.74 C ATOM 572 O GLU A 71 20.742 10.801 0.410 1.00 22.85 O ATOM 573 CB GLU A 71 20.555 7.595 -0.211 1.00 22.66 C ATOM 574 CG GLU A 71 21.110 6.178 -0.091 1.00 24.19 C ATOM 575 CD GLU A 71 20.040 5.101 -0.170 1.00 26.48 C ATOM 576 OE1 GLU A 71 18.847 5.433 -0.365 1.00 26.14 O ATOM 577 OE2 GLU A 71 20.403 3.911 -0.035 1.00 28.28 O ATOM 0 H GLU A 71 22.073 8.179 1.621 1.00 22.28 H new ATOM 0 HA GLU A 71 22.264 8.470 -0.970 1.00 22.62 H new ATOM 0 HB2 GLU A 71 19.962 7.769 0.537 1.00 22.66 H new ATOM 0 HB3 GLU A 71 20.020 7.660 -1.018 1.00 22.66 H new ATOM 0 HG2 GLU A 71 21.759 6.032 -0.797 1.00 24.19 H new ATOM 0 HG3 GLU A 71 21.583 6.093 0.752 1.00 24.19 H new ATOM 578 N LEU A 72 20.872 10.369 -1.806 1.00 22.72 N ATOM 579 CA LEU A 72 20.300 11.655 -2.225 1.00 23.26 C ATOM 580 C LEU A 72 18.846 11.840 -1.790 1.00 23.61 C ATOM 581 O LEU A 72 18.351 12.966 -1.714 1.00 23.69 O ATOM 582 CB LEU A 72 20.431 11.839 -3.739 1.00 23.09 C ATOM 583 CG LEU A 72 21.833 12.148 -4.261 1.00 23.33 C ATOM 584 CD1 LEU A 72 21.805 12.315 -5.769 1.00 24.17 C ATOM 585 CD2 LEU A 72 22.388 13.404 -3.594 1.00 22.13 C ATOM 0 H LEU A 72 21.083 9.850 -2.459 1.00 22.72 H new ATOM 0 HA LEU A 72 20.815 12.341 -1.772 1.00 23.26 H new ATOM 0 HB2 LEU A 72 20.115 11.031 -4.173 1.00 23.09 H new ATOM 0 HB3 LEU A 72 19.839 12.557 -4.011 1.00 23.09 H new ATOM 0 HG LEU A 72 22.416 11.404 -4.042 1.00 23.33 H new ATOM 0 HD11 LEU A 72 22.699 12.511 -6.090 1.00 24.17 H new ATOM 0 HD12 LEU A 72 21.487 11.496 -6.180 1.00 24.17 H new ATOM 0 HD13 LEU A 72 21.211 13.045 -6.003 1.00 24.17 H new ATOM 0 HD21 LEU A 72 23.277 13.586 -3.936 1.00 22.13 H new ATOM 0 HD22 LEU A 72 21.807 14.157 -3.787 1.00 22.13 H new ATOM 0 HD23 LEU A 72 22.432 13.268 -2.635 1.00 22.13 H new ATOM 586 N THR A 73 18.182 10.729 -1.484 1.00 24.29 N ATOM 587 CA THR A 73 16.793 10.748 -1.002 1.00 25.03 C ATOM 588 C THR A 73 16.717 11.106 0.490 1.00 25.41 C ATOM 589 O THR A 73 15.626 11.320 1.033 1.00 25.52 O ATOM 590 CB THR A 73 16.089 9.402 -1.263 1.00 24.96 C ATOM 591 OG1 THR A 73 16.931 8.324 -0.828 1.00 24.95 O ATOM 592 CG2 THR A 73 15.791 9.239 -2.748 1.00 25.39 C ATOM 0 H THR A 73 18.520 9.941 -1.548 1.00 24.29 H new ATOM 0 HA THR A 73 16.330 11.438 -1.503 1.00 25.03 H new ATOM 0 HB THR A 73 15.255 9.387 -0.769 1.00 24.96 H new ATOM 0 HG1 THR A 73 16.545 7.592 -0.970 1.00 24.95 H new ATOM 0 HG21 THR A 73 15.349 8.389 -2.898 1.00 25.39 H new ATOM 0 HG22 THR A 73 15.214 9.960 -3.043 1.00 25.39 H new ATOM 0 HG23 THR A 73 16.621 9.264 -3.249 1.00 25.39 H new ATOM 593 N SER A 74 17.883 11.155 1.140 1.00 25.65 N ATOM 594 CA SER A 74 18.001 11.580 2.536 1.00 25.84 C ATOM 595 C SER A 74 18.369 13.059 2.626 1.00 25.49 C ATOM 596 O SER A 74 18.799 13.660 1.640 1.00 25.53 O ATOM 597 CB SER A 74 19.062 10.747 3.268 1.00 26.28 C ATOM 598 OG SER A 74 20.384 11.217 2.992 1.00 27.09 O ATOM 0 H SER A 74 18.633 10.940 0.779 1.00 25.65 H new ATOM 0 HA SER A 74 17.139 11.443 2.959 1.00 25.84 H new ATOM 0 HB2 SER A 74 18.899 10.781 4.224 1.00 26.28 H new ATOM 0 HB3 SER A 74 18.986 9.818 3.000 1.00 26.28 H new ATOM 0 HG SER A 74 20.556 11.108 2.177 1.00 27.09 H new ATOM 599 N THR A 75 18.193 13.632 3.815 1.00 25.01 N ATOM 600 CA THR A 75 18.677 14.973 4.116 1.00 24.54 C ATOM 601 C THR A 75 20.183 14.881 4.381 1.00 23.72 C ATOM 602 O THR A 75 20.638 14.021 5.141 1.00 24.06 O ATOM 603 CB THR A 75 17.963 15.561 5.357 1.00 24.54 C ATOM 604 OG1 THR A 75 16.542 15.423 5.207 1.00 25.88 O ATOM 605 CG2 THR A 75 18.301 17.040 5.545 1.00 25.02 C ATOM 0 H THR A 75 17.788 13.251 4.471 1.00 25.01 H new ATOM 0 HA THR A 75 18.492 15.559 3.366 1.00 24.54 H new ATOM 0 HB THR A 75 18.269 15.072 6.137 1.00 24.54 H new ATOM 0 HG1 THR A 75 16.157 15.741 5.882 1.00 25.88 H new ATOM 0 HG21 THR A 75 17.841 17.380 6.328 1.00 25.02 H new ATOM 0 HG22 THR A 75 19.258 17.141 5.664 1.00 25.02 H new ATOM 0 HG23 THR A 75 18.019 17.539 4.762 1.00 25.02 H new ATOM 606 N TYR A 76 20.956 15.753 3.747 1.00 22.91 N ATOM 607 CA TYR A 76 22.395 15.768 3.951 1.00 21.68 C ATOM 608 C TYR A 76 22.720 16.290 5.336 1.00 22.52 C ATOM 609 O TYR A 76 22.170 17.301 5.765 1.00 22.33 O ATOM 610 CB TYR A 76 23.077 16.648 2.899 1.00 20.70 C ATOM 611 CG TYR A 76 24.590 16.717 3.030 1.00 17.72 C ATOM 612 CD1 TYR A 76 25.395 15.677 2.567 1.00 15.04 C ATOM 613 CD2 TYR A 76 25.209 17.832 3.597 1.00 14.80 C ATOM 614 CE1 TYR A 76 26.783 15.736 2.678 1.00 11.68 C ATOM 615 CE2 TYR A 76 26.592 17.899 3.720 1.00 11.81 C ATOM 616 CZ TYR A 76 27.370 16.849 3.260 1.00 11.98 C ATOM 617 OH TYR A 76 28.736 16.936 3.359 1.00 12.80 O ATOM 0 H TYR A 76 20.666 16.344 3.194 1.00 22.91 H new ATOM 0 HA TYR A 76 22.725 14.860 3.864 1.00 21.68 H new ATOM 0 HB2 TYR A 76 22.854 16.312 2.017 1.00 20.70 H new ATOM 0 HB3 TYR A 76 22.716 17.546 2.960 1.00 20.70 H new ATOM 0 HD1 TYR A 76 24.999 14.931 2.177 1.00 15.04 H new ATOM 0 HD2 TYR A 76 24.688 18.541 3.897 1.00 14.80 H new ATOM 0 HE1 TYR A 76 27.310 15.036 2.365 1.00 11.68 H new ATOM 0 HE2 TYR A 76 26.992 18.643 4.108 1.00 11.81 H new ATOM 0 HH TYR A 76 29.056 17.180 2.621 1.00 12.80 H new ATOM 618 N ASN A 77 23.618 15.598 6.028 1.00 23.49 N ATOM 619 CA ASN A 77 24.070 16.032 7.347 1.00 25.37 C ATOM 620 C ASN A 77 25.583 16.216 7.404 1.00 26.53 C ATOM 621 O ASN A 77 26.334 15.260 7.222 1.00 26.50 O ATOM 622 CB ASN A 77 23.615 15.054 8.433 1.00 25.29 C ATOM 623 CG ASN A 77 23.914 15.557 9.830 1.00 26.12 C ATOM 624 OD1 ASN A 77 25.036 15.938 10.142 1.00 26.38 O ATOM 625 ND2 ASN A 77 22.903 15.554 10.684 1.00 27.83 N ATOM 0 H ASN A 77 23.981 14.869 5.750 1.00 23.49 H new ATOM 0 HA ASN A 77 23.662 16.896 7.513 1.00 25.37 H new ATOM 0 HB2 ASN A 77 22.661 14.899 8.346 1.00 25.29 H new ATOM 0 HB3 ASN A 77 24.054 14.200 8.299 1.00 25.29 H new ATOM 0 HD21 ASN A 77 23.021 15.826 11.491 1.00 27.83 H new ATOM 0 HD22 ASN A 77 22.128 15.280 10.432 1.00 27.83 H new ATOM 626 N LYS A 78 25.990 17.448 7.717 1.00 28.38 N ATOM 627 CA LYS A 78 27.390 17.918 7.693 1.00 30.33 C ATOM 628 C LYS A 78 28.419 17.032 8.394 1.00 31.15 C ATOM 629 O LYS A 78 29.611 17.152 8.114 1.00 31.86 O ATOM 630 CB LYS A 78 27.488 19.340 8.278 1.00 30.55 C ATOM 631 CG LYS A 78 26.894 20.457 7.406 1.00 31.78 C ATOM 632 CD LYS A 78 27.511 21.839 7.755 1.00 31.18 C ATOM 633 CE LYS A 78 26.636 23.052 7.330 1.00 31.02 C ATOM 634 NZ LYS A 78 26.807 23.568 5.903 1.00 22.40 N ATOM 0 H LYS A 78 25.439 18.062 7.960 1.00 28.38 H new ATOM 0 HA LYS A 78 27.622 17.891 6.752 1.00 30.33 H new ATOM 0 HB2 LYS A 78 27.040 19.350 9.138 1.00 30.55 H new ATOM 0 HB3 LYS A 78 28.423 19.542 8.442 1.00 30.55 H new ATOM 0 HG2 LYS A 78 27.052 20.257 6.470 1.00 31.78 H new ATOM 0 HG3 LYS A 78 25.933 20.490 7.530 1.00 31.78 H new ATOM 0 HD2 LYS A 78 27.663 21.882 8.712 1.00 31.18 H new ATOM 0 HD3 LYS A 78 28.378 21.912 7.327 1.00 31.18 H new ATOM 0 HE2 LYS A 78 25.705 22.809 7.453 1.00 31.02 H new ATOM 0 HE3 LYS A 78 26.821 23.784 7.939 1.00 31.02 H new ATOM 0 HZ1 LYS A 78 26.294 24.285 5.783 1.00 22.40 H new ATOM 0 HZ2 LYS A 78 27.659 23.787 5.766 1.00 22.40 H new ATOM 0 HZ3 LYS A 78 26.568 22.933 5.327 1.00 22.40 H new ATOM 635 N ASP A 79 27.973 16.168 9.309 1.00 31.87 N ATOM 636 CA ASP A 79 28.907 15.366 10.118 1.00 32.51 C ATOM 637 C ASP A 79 28.556 13.892 10.332 1.00 32.06 C ATOM 638 O ASP A 79 29.371 13.141 10.879 1.00 32.92 O ATOM 639 CB ASP A 79 29.266 16.064 11.448 1.00 33.10 C ATOM 640 CG ASP A 79 28.096 16.813 12.063 1.00 34.46 C ATOM 641 OD1 ASP A 79 27.075 16.168 12.372 1.00 35.94 O ATOM 642 OD2 ASP A 79 28.202 18.048 12.243 1.00 37.40 O ATOM 0 H ASP A 79 27.141 16.029 9.478 1.00 31.87 H new ATOM 0 HA ASP A 79 29.695 15.325 9.554 1.00 32.51 H new ATOM 0 HB2 ASP A 79 29.586 15.400 12.079 1.00 33.10 H new ATOM 0 HB3 ASP A 79 29.996 16.685 11.295 1.00 33.10 H new ATOM 643 N THR A 80 27.373 13.467 9.896 1.00 31.04 N ATOM 644 CA THR A 80 27.071 12.034 9.846 1.00 29.95 C ATOM 645 C THR A 80 27.297 11.428 8.452 1.00 28.91 C ATOM 646 O THR A 80 27.227 10.207 8.288 1.00 29.39 O ATOM 647 CB THR A 80 25.635 11.680 10.368 1.00 30.30 C ATOM 648 OG1 THR A 80 24.632 12.071 9.416 1.00 30.18 O ATOM 649 CG2 THR A 80 25.360 12.343 11.723 1.00 31.02 C ATOM 0 H THR A 80 26.738 13.982 9.628 1.00 31.04 H new ATOM 0 HA THR A 80 27.707 11.629 10.457 1.00 29.95 H new ATOM 0 HB THR A 80 25.595 10.718 10.483 1.00 30.30 H new ATOM 0 HG1 THR A 80 23.872 11.872 9.712 1.00 30.18 H new ATOM 0 HG21 THR A 80 24.468 12.109 12.023 1.00 31.02 H new ATOM 0 HG22 THR A 80 26.011 12.034 12.373 1.00 31.02 H new ATOM 0 HG23 THR A 80 25.427 13.306 11.632 1.00 31.02 H new ATOM 650 N CYS A 81 27.567 12.274 7.455 1.00 26.67 N ATOM 651 CA CYS A 81 27.683 11.807 6.069 1.00 24.63 C ATOM 652 C CYS A 81 29.125 11.705 5.597 1.00 23.43 C ATOM 653 O CYS A 81 29.461 12.121 4.479 1.00 23.59 O ATOM 654 CB CYS A 81 26.897 12.721 5.133 1.00 24.73 C ATOM 655 SG CYS A 81 25.125 12.560 5.383 1.00 24.40 S ATOM 0 H CYS A 81 27.686 13.119 7.559 1.00 26.67 H new ATOM 0 HA CYS A 81 27.310 10.912 6.047 1.00 24.63 H new ATOM 0 HB2 CYS A 81 27.163 13.642 5.281 1.00 24.73 H new ATOM 0 HB3 CYS A 81 27.115 12.507 4.212 1.00 24.73 H new ATOM 656 N GLN A 82 29.974 11.151 6.444 1.00 21.20 N ATOM 657 CA GLN A 82 31.398 11.139 6.170 1.00 19.88 C ATOM 658 C GLN A 82 31.735 10.085 5.141 1.00 18.22 C ATOM 659 O GLN A 82 31.078 9.051 5.076 1.00 17.93 O ATOM 660 CB GLN A 82 32.166 10.875 7.458 1.00 20.44 C ATOM 661 CG GLN A 82 32.219 12.080 8.385 1.00 22.77 C ATOM 662 CD GLN A 82 33.117 11.840 9.594 1.00 28.02 C ATOM 663 OE1 GLN A 82 33.587 10.727 9.819 1.00 29.07 O ATOM 664 NE2 GLN A 82 33.356 12.894 10.380 1.00 30.73 N ATOM 0 H GLN A 82 29.746 10.776 7.184 1.00 21.20 H new ATOM 0 HA GLN A 82 31.653 12.005 5.815 1.00 19.88 H new ATOM 0 HB2 GLN A 82 31.754 10.132 7.926 1.00 20.44 H new ATOM 0 HB3 GLN A 82 33.071 10.604 7.238 1.00 20.44 H new ATOM 0 HG2 GLN A 82 32.542 12.851 7.892 1.00 22.77 H new ATOM 0 HG3 GLN A 82 31.322 12.292 8.688 1.00 22.77 H new ATOM 0 HE21 GLN A 82 33.010 13.658 10.191 1.00 30.73 H new ATOM 0 HE22 GLN A 82 33.856 12.808 11.074 1.00 30.73 H new ATOM 665 N ALA A 83 32.763 10.343 4.342 1.00 16.36 N ATOM 666 CA ALA A 83 33.241 9.369 3.362 1.00 15.32 C ATOM 667 C ALA A 83 34.135 8.319 4.013 1.00 15.36 C ATOM 668 O ALA A 83 34.851 8.613 4.973 1.00 13.96 O ATOM 669 CB ALA A 83 33.986 10.068 2.239 1.00 14.84 C ATOM 0 H ALA A 83 33.202 11.082 4.350 1.00 16.36 H new ATOM 0 HA ALA A 83 32.466 8.917 2.993 1.00 15.32 H new ATOM 0 HB1 ALA A 83 34.297 9.410 1.598 1.00 14.84 H new ATOM 0 HB2 ALA A 83 33.392 10.694 1.797 1.00 14.84 H new ATOM 0 HB3 ALA A 83 34.746 10.547 2.604 1.00 14.84 H new ATOM 670 N ASN A 84 34.082 7.099 3.485 1.00 15.73 N ATOM 671 CA ASN A 84 34.994 6.031 3.901 1.00 16.94 C ATOM 672 C ASN A 84 36.395 6.318 3.370 1.00 16.85 C ATOM 673 O ASN A 84 36.558 6.872 2.267 1.00 15.70 O ATOM 674 CB ASN A 84 34.503 4.652 3.397 1.00 17.99 C ATOM 675 CG ASN A 84 33.164 4.223 4.022 1.00 22.32 C ATOM 676 OD1 ASN A 84 32.908 4.429 5.223 1.00 26.16 O ATOM 677 ND2 ASN A 84 32.305 3.600 3.203 1.00 24.65 N ATOM 0 H ASN A 84 33.519 6.866 2.878 1.00 15.73 H new ATOM 0 HA ASN A 84 35.016 6.004 4.870 1.00 16.94 H new ATOM 0 HB2 ASN A 84 34.409 4.681 2.432 1.00 17.99 H new ATOM 0 HB3 ASN A 84 35.176 3.982 3.596 1.00 17.99 H new ATOM 0 HD21 ASN A 84 31.546 3.327 3.502 1.00 24.65 H new ATOM 0 HD22 ASN A 84 32.512 3.473 2.378 1.00 24.65 H new ATOM 678 N ALA A 85 37.408 5.967 4.159 1.00 17.25 N ATOM 679 CA ALA A 85 38.796 6.188 3.764 1.00 18.02 C ATOM 680 C ALA A 85 39.140 5.519 2.440 1.00 18.45 C ATOM 681 O ALA A 85 40.048 5.962 1.746 1.00 19.78 O ATOM 682 CB ALA A 85 39.743 5.699 4.854 1.00 17.80 C ATOM 0 H ALA A 85 37.312 5.598 4.930 1.00 17.25 H new ATOM 0 HA ALA A 85 38.905 7.144 3.642 1.00 18.02 H new ATOM 0 HB1 ALA A 85 40.660 5.852 4.578 1.00 17.80 H new ATOM 0 HB2 ALA A 85 39.568 6.183 5.676 1.00 17.80 H new ATOM 0 HB3 ALA A 85 39.604 4.750 5.002 1.00 17.80 H new ATOM 683 N ASN A 86 38.432 4.446 2.099 1.00 18.96 N ATOM 684 CA ASN A 86 38.694 3.751 0.840 1.00 19.07 C ATOM 685 C ASN A 86 37.966 4.340 -0.383 1.00 18.33 C ATOM 686 O ASN A 86 38.159 3.867 -1.505 1.00 18.57 O ATOM 687 CB ASN A 86 38.469 2.230 0.982 1.00 19.99 C ATOM 688 CG ASN A 86 37.015 1.861 1.272 1.00 21.55 C ATOM 689 OD1 ASN A 86 36.097 2.665 1.075 1.00 23.25 O ATOM 690 ND2 ASN A 86 36.802 0.625 1.748 1.00 24.10 N ATOM 0 H ASN A 86 37.802 4.106 2.576 1.00 18.96 H new ATOM 0 HA ASN A 86 39.634 3.901 0.652 1.00 19.07 H new ATOM 0 HB2 ASN A 86 38.752 1.790 0.165 1.00 19.99 H new ATOM 0 HB3 ASN A 86 39.031 1.891 1.696 1.00 19.99 H new ATOM 0 HD21 ASN A 86 36.002 0.366 1.928 1.00 24.10 H new ATOM 0 HD22 ASN A 86 37.465 0.092 1.873 1.00 24.10 H new ATOM 691 N ALA A 87 37.155 5.380 -0.168 1.00 16.69 N ATOM 692 CA ALA A 87 36.399 6.008 -1.256 1.00 15.32 C ATOM 693 C ALA A 87 37.312 6.868 -2.122 1.00 14.88 C ATOM 694 O ALA A 87 38.232 7.520 -1.614 1.00 14.33 O ATOM 695 CB ALA A 87 35.223 6.832 -0.713 1.00 14.71 C ATOM 0 H ALA A 87 37.029 5.738 0.604 1.00 16.69 H new ATOM 0 HA ALA A 87 36.033 5.301 -1.810 1.00 15.32 H new ATOM 0 HB1 ALA A 87 34.741 7.235 -1.452 1.00 14.71 H new ATOM 0 HB2 ALA A 87 34.625 6.253 -0.215 1.00 14.71 H new ATOM 0 HB3 ALA A 87 35.559 7.529 -0.128 1.00 14.71 H new ATOM 696 N ALA A 88 37.073 6.868 -3.428 1.00 13.91 N ATOM 697 CA ALA A 88 37.889 7.710 -4.324 1.00 13.32 C ATOM 698 C ALA A 88 37.754 9.185 -3.939 1.00 11.98 C ATOM 699 O ALA A 88 36.647 9.671 -3.658 1.00 11.98 O ATOM 700 CB ALA A 88 37.461 7.510 -5.779 1.00 13.65 C ATOM 0 H ALA A 88 36.462 6.404 -3.816 1.00 13.91 H new ATOM 0 HA ALA A 88 38.818 7.445 -4.231 1.00 13.32 H new ATOM 0 HB1 ALA A 88 38.005 8.069 -6.356 1.00 13.65 H new ATOM 0 HB2 ALA A 88 37.579 6.579 -6.026 1.00 13.65 H new ATOM 0 HB3 ALA A 88 36.528 7.755 -5.879 1.00 13.65 H new ATOM 701 N GLN A 89 38.872 9.903 -3.964 1.00 12.10 N ATOM 702 CA GLN A 89 38.882 11.324 -3.632 1.00 11.30 C ATOM 703 C GLN A 89 39.223 12.155 -4.864 1.00 11.91 C ATOM 704 O GLN A 89 40.018 11.709 -5.716 1.00 12.87 O ATOM 705 CB GLN A 89 39.925 11.596 -2.535 1.00 11.76 C ATOM 706 CG GLN A 89 39.616 10.859 -1.231 1.00 12.17 C ATOM 707 CD GLN A 89 40.638 11.111 -0.139 1.00 14.07 C ATOM 708 OE1 GLN A 89 41.635 11.804 -0.338 1.00 16.84 O ATOM 709 NE2 GLN A 89 40.382 10.557 1.037 1.00 14.25 N ATOM 0 H GLN A 89 39.642 9.583 -4.173 1.00 12.10 H new ATOM 0 HA GLN A 89 38.000 11.572 -3.314 1.00 11.30 H new ATOM 0 HB2 GLN A 89 40.801 11.328 -2.854 1.00 11.76 H new ATOM 0 HB3 GLN A 89 39.965 12.550 -2.362 1.00 11.76 H new ATOM 0 HG2 GLN A 89 38.740 11.130 -0.914 1.00 12.17 H new ATOM 0 HG3 GLN A 89 39.571 9.906 -1.409 1.00 12.17 H new ATOM 0 HE21 GLN A 89 39.676 10.078 1.142 1.00 14.25 H new ATOM 0 HE22 GLN A 89 40.922 10.676 1.695 1.00 14.25 H new ATOM 710 N ARG A 90 38.631 13.345 -4.966 1.00 10.94 N ATOM 711 CA ARG A 90 39.026 14.305 -6.000 1.00 10.68 C ATOM 712 C ARG A 90 39.283 15.669 -5.366 1.00 9.98 C ATOM 713 O ARG A 90 38.750 15.995 -4.293 1.00 10.39 O ATOM 714 CB ARG A 90 37.953 14.466 -7.080 1.00 11.13 C ATOM 715 CG ARG A 90 37.729 13.266 -8.021 1.00 16.27 C ATOM 716 CD ARG A 90 36.410 13.526 -8.769 1.00 22.43 C ATOM 717 NE ARG A 90 35.365 13.815 -7.784 1.00 28.01 N ATOM 718 CZ ARG A 90 34.108 14.169 -8.051 1.00 32.72 C ATOM 719 NH1 ARG A 90 33.680 14.284 -9.307 1.00 33.85 N ATOM 720 NH2 ARG A 90 33.272 14.396 -7.042 1.00 33.75 N ATOM 0 H ARG A 90 38.000 13.616 -4.448 1.00 10.94 H new ATOM 0 HA ARG A 90 39.831 13.960 -6.417 1.00 10.68 H new ATOM 0 HB2 ARG A 90 37.111 14.668 -6.642 1.00 11.13 H new ATOM 0 HB3 ARG A 90 38.183 15.237 -7.622 1.00 11.13 H new ATOM 0 HG2 ARG A 90 38.466 13.176 -8.645 1.00 16.27 H new ATOM 0 HG3 ARG A 90 37.681 12.438 -7.517 1.00 16.27 H new ATOM 0 HD2 ARG A 90 36.511 14.271 -9.381 1.00 22.43 H new ATOM 0 HD3 ARG A 90 36.167 12.753 -9.301 1.00 22.43 H new ATOM 0 HE ARG A 90 35.583 13.750 -6.955 1.00 28.01 H new ATOM 0 HH11 ARG A 90 34.217 14.129 -9.960 1.00 33.85 H new ATOM 0 HH12 ARG A 90 32.866 14.513 -9.465 1.00 33.85 H new ATOM 0 HH21 ARG A 90 33.545 14.314 -6.231 1.00 33.75 H new ATOM 0 HH22 ARG A 90 32.458 14.625 -7.201 1.00 33.75 H new ATOM 721 N THR A 91 40.110 16.463 -6.033 1.00 9.82 N ATOM 722 CA THR A 91 40.285 17.868 -5.666 1.00 9.72 C ATOM 723 C THR A 91 39.331 18.738 -6.476 1.00 10.41 C ATOM 724 O THR A 91 39.336 18.702 -7.714 1.00 11.05 O ATOM 725 CB THR A 91 41.742 18.288 -5.914 1.00 10.50 C ATOM 726 OG1 THR A 91 42.576 17.453 -5.096 1.00 12.25 O ATOM 727 CG2 THR A 91 41.963 19.753 -5.533 1.00 11.46 C ATOM 0 H THR A 91 40.583 16.209 -6.705 1.00 9.82 H new ATOM 0 HA THR A 91 40.083 17.984 -4.724 1.00 9.72 H new ATOM 0 HB THR A 91 41.956 18.189 -6.855 1.00 10.50 H new ATOM 0 HG1 THR A 91 42.890 17.906 -4.462 1.00 12.25 H new ATOM 0 HG21 THR A 91 42.888 19.994 -5.698 1.00 11.46 H new ATOM 0 HG22 THR A 91 41.382 20.317 -6.066 1.00 11.46 H new ATOM 0 HG23 THR A 91 41.760 19.877 -4.593 1.00 11.46 H new ATOM 728 N CYS A 92 38.510 19.521 -5.777 1.00 9.66 N ATOM 729 CA CYS A 92 37.494 20.354 -6.439 1.00 10.57 C ATOM 730 C CYS A 92 37.635 21.797 -5.983 1.00 10.59 C ATOM 731 O CYS A 92 38.129 22.061 -4.888 1.00 11.26 O ATOM 732 CB CYS A 92 36.071 19.869 -6.129 1.00 11.36 C ATOM 733 SG CYS A 92 35.776 18.121 -6.449 1.00 14.29 S ATOM 0 H CYS A 92 38.522 19.587 -4.920 1.00 9.66 H new ATOM 0 HA CYS A 92 37.638 20.286 -7.396 1.00 10.57 H new ATOM 0 HB2 CYS A 92 35.878 20.050 -5.196 1.00 11.36 H new ATOM 0 HB3 CYS A 92 35.444 20.390 -6.655 1.00 11.36 H new ATOM 734 N THR A 93 37.266 22.728 -6.853 1.00 10.35 N ATOM 735 CA THR A 93 37.360 24.145 -6.535 1.00 10.56 C ATOM 736 C THR A 93 35.993 24.747 -6.779 1.00 10.96 C ATOM 737 O THR A 93 35.401 24.550 -7.847 1.00 9.78 O ATOM 738 CB THR A 93 38.396 24.857 -7.409 1.00 12.06 C ATOM 739 OG1 THR A 93 39.669 24.247 -7.183 1.00 12.58 O ATOM 740 CG2 THR A 93 38.478 26.380 -7.052 1.00 12.36 C ATOM 0 H THR A 93 36.957 22.558 -7.637 1.00 10.35 H new ATOM 0 HA THR A 93 37.642 24.253 -5.613 1.00 10.56 H new ATOM 0 HB THR A 93 38.137 24.779 -8.340 1.00 12.06 H new ATOM 0 HG1 THR A 93 40.250 24.843 -7.074 1.00 12.58 H new ATOM 0 HG21 THR A 93 39.139 26.810 -7.617 1.00 12.36 H new ATOM 0 HG22 THR A 93 37.612 26.793 -7.196 1.00 12.36 H new ATOM 0 HG23 THR A 93 38.733 26.481 -6.122 1.00 12.36 H new ATOM 741 N THR A 94 35.505 25.470 -5.777 1.00 10.22 N ATOM 742 CA THR A 94 34.194 26.117 -5.847 1.00 9.95 C ATOM 743 C THR A 94 34.304 27.596 -5.499 1.00 9.38 C ATOM 744 O THR A 94 35.110 27.987 -4.641 1.00 10.24 O ATOM 745 CB THR A 94 33.126 25.381 -4.973 1.00 10.36 C ATOM 746 OG1 THR A 94 31.841 25.978 -5.179 1.00 10.95 O ATOM 747 CG2 THR A 94 33.471 25.420 -3.451 1.00 10.12 C ATOM 0 H THR A 94 35.922 25.601 -5.037 1.00 10.22 H new ATOM 0 HA THR A 94 33.881 26.053 -6.763 1.00 9.95 H new ATOM 0 HB THR A 94 33.120 24.452 -5.250 1.00 10.36 H new ATOM 0 HG1 THR A 94 31.758 26.192 -5.987 1.00 10.95 H new ATOM 0 HG21 THR A 94 32.783 24.953 -2.951 1.00 10.12 H new ATOM 0 HG22 THR A 94 34.327 24.989 -3.302 1.00 10.12 H new ATOM 0 HG23 THR A 94 33.517 26.342 -3.153 1.00 10.12 H new ATOM 748 N VAL A 95 33.542 28.429 -6.203 1.00 8.55 N ATOM 749 CA VAL A 95 33.393 29.835 -5.834 1.00 8.86 C ATOM 750 C VAL A 95 31.948 30.040 -5.409 1.00 8.97 C ATOM 751 O VAL A 95 31.017 29.771 -6.175 1.00 9.85 O ATOM 752 CB VAL A 95 33.758 30.797 -7.000 1.00 9.20 C ATOM 753 CG1 VAL A 95 33.463 32.249 -6.617 1.00 8.84 C ATOM 754 CG2 VAL A 95 35.246 30.639 -7.365 1.00 10.45 C ATOM 0 H VAL A 95 33.100 28.198 -6.903 1.00 8.55 H new ATOM 0 HA VAL A 95 34.006 30.044 -5.112 1.00 8.86 H new ATOM 0 HB VAL A 95 33.215 30.567 -7.770 1.00 9.20 H new ATOM 0 HG11 VAL A 95 33.697 32.833 -7.356 1.00 8.84 H new ATOM 0 HG12 VAL A 95 32.519 32.345 -6.416 1.00 8.84 H new ATOM 0 HG13 VAL A 95 33.986 32.491 -5.837 1.00 8.84 H new ATOM 0 HG21 VAL A 95 35.467 31.241 -8.092 1.00 10.45 H new ATOM 0 HG22 VAL A 95 35.793 30.851 -6.593 1.00 10.45 H new ATOM 0 HG23 VAL A 95 35.417 29.725 -7.640 1.00 10.45 H new ATOM 755 N ILE A 96 31.774 30.458 -4.165 1.00 9.23 N ATOM 756 CA ILE A 96 30.455 30.753 -3.623 1.00 9.16 C ATOM 757 C ILE A 96 30.379 32.257 -3.419 1.00 9.08 C ATOM 758 O ILE A 96 31.210 32.841 -2.728 1.00 8.70 O ATOM 759 CB ILE A 96 30.265 30.056 -2.257 1.00 9.83 C ATOM 760 CG1 ILE A 96 30.447 28.539 -2.387 1.00 10.21 C ATOM 761 CG2 ILE A 96 28.897 30.403 -1.649 1.00 10.14 C ATOM 762 CD1 ILE A 96 31.121 27.917 -1.160 1.00 15.38 C ATOM 0 H ILE A 96 32.418 30.579 -3.608 1.00 9.23 H new ATOM 0 HA ILE A 96 29.767 30.437 -4.230 1.00 9.16 H new ATOM 0 HB ILE A 96 30.949 30.385 -1.653 1.00 9.83 H new ATOM 0 HG12 ILE A 96 29.581 28.123 -2.521 1.00 10.21 H new ATOM 0 HG13 ILE A 96 30.979 28.347 -3.175 1.00 10.21 H new ATOM 0 HG21 ILE A 96 28.800 29.956 -0.794 1.00 10.14 H new ATOM 0 HG22 ILE A 96 28.834 31.362 -1.520 1.00 10.14 H new ATOM 0 HG23 ILE A 96 28.193 30.110 -2.248 1.00 10.14 H new ATOM 0 HD11 ILE A 96 31.213 26.960 -1.291 1.00 15.38 H new ATOM 0 HD12 ILE A 96 31.999 28.312 -1.038 1.00 15.38 H new ATOM 0 HD13 ILE A 96 30.579 28.085 -0.373 1.00 15.38 H new ATOM 763 N TYR A 97 29.369 32.882 -4.024 1.00 8.39 N ATOM 764 CA TYR A 97 29.173 34.307 -3.878 1.00 7.24 C ATOM 765 C TYR A 97 28.036 34.526 -2.888 1.00 7.57 C ATOM 766 O TYR A 97 26.948 33.940 -3.025 1.00 8.75 O ATOM 767 CB TYR A 97 28.825 34.935 -5.237 1.00 6.98 C ATOM 768 CG TYR A 97 28.318 36.335 -5.063 1.00 7.98 C ATOM 769 CD1 TYR A 97 29.179 37.362 -4.673 1.00 8.34 C ATOM 770 CD2 TYR A 97 26.971 36.616 -5.216 1.00 8.32 C ATOM 771 CE1 TYR A 97 28.708 38.660 -4.493 1.00 8.15 C ATOM 772 CE2 TYR A 97 26.480 37.900 -5.033 1.00 11.15 C ATOM 773 CZ TYR A 97 27.364 38.918 -4.663 1.00 11.33 C ATOM 774 OH TYR A 97 26.866 40.186 -4.479 1.00 12.47 O ATOM 0 H TYR A 97 28.789 32.490 -4.523 1.00 8.39 H new ATOM 0 HA TYR A 97 29.985 34.727 -3.553 1.00 7.24 H new ATOM 0 HB2 TYR A 97 29.610 34.939 -5.806 1.00 6.98 H new ATOM 0 HB3 TYR A 97 28.153 34.397 -5.684 1.00 6.98 H new ATOM 0 HD1 TYR A 97 30.079 37.177 -4.531 1.00 8.34 H new ATOM 0 HD2 TYR A 97 26.385 35.931 -5.446 1.00 8.32 H new ATOM 0 HE1 TYR A 97 29.293 39.345 -4.261 1.00 8.15 H new ATOM 0 HE2 TYR A 97 25.576 38.081 -5.155 1.00 11.15 H new ATOM 0 HH TYR A 97 26.038 40.185 -4.619 1.00 12.47 H new ATOM 775 N ARG A 98 28.299 35.360 -1.887 1.00 7.37 N ATOM 776 CA ARG A 98 27.284 35.701 -0.902 1.00 7.60 C ATOM 777 C ARG A 98 27.062 37.193 -0.891 1.00 7.78 C ATOM 778 O ARG A 98 28.010 37.978 -0.705 1.00 7.78 O ATOM 779 CB ARG A 98 27.652 35.191 0.496 1.00 6.93 C ATOM 780 CG ARG A 98 26.570 35.526 1.515 1.00 8.13 C ATOM 781 CD ARG A 98 26.604 34.537 2.683 1.00 10.10 C ATOM 782 NE ARG A 98 27.901 34.574 3.356 1.00 8.05 N ATOM 783 CZ ARG A 98 28.235 33.791 4.371 1.00 10.54 C ATOM 784 NH1 ARG A 98 27.366 32.875 4.825 1.00 10.25 N ATOM 785 NH2 ARG A 98 29.439 33.913 4.921 1.00 9.71 N ATOM 0 H ARG A 98 29.061 35.739 -1.762 1.00 7.37 H new ATOM 0 HA ARG A 98 26.458 35.260 -1.155 1.00 7.60 H new ATOM 0 HB2 ARG A 98 27.784 34.231 0.467 1.00 6.93 H new ATOM 0 HB3 ARG A 98 28.493 35.585 0.774 1.00 6.93 H new ATOM 0 HG2 ARG A 98 26.699 36.429 1.845 1.00 8.13 H new ATOM 0 HG3 ARG A 98 25.699 35.501 1.089 1.00 8.13 H new ATOM 0 HD2 ARG A 98 25.900 34.752 3.315 1.00 10.10 H new ATOM 0 HD3 ARG A 98 26.429 33.640 2.358 1.00 10.10 H new ATOM 0 HE ARG A 98 28.484 35.140 3.075 1.00 8.05 H new ATOM 0 HH11 ARG A 98 26.593 32.796 4.457 1.00 10.25 H new ATOM 0 HH12 ARG A 98 27.582 32.366 5.484 1.00 10.25 H new ATOM 0 HH21 ARG A 98 29.993 34.496 4.618 1.00 9.71 H new ATOM 0 HH22 ARG A 98 29.664 33.409 5.580 1.00 9.71 H new ATOM 786 N ASN A 99 25.806 37.587 -1.118 1.00 7.80 N ATOM 787 CA ASN A 99 25.449 38.986 -1.159 1.00 8.90 C ATOM 788 C ASN A 99 25.172 39.511 0.271 1.00 9.51 C ATOM 789 O ASN A 99 25.337 38.767 1.249 1.00 8.91 O ATOM 790 CB ASN A 99 24.270 39.227 -2.149 1.00 8.27 C ATOM 791 CG ASN A 99 22.946 38.574 -1.724 1.00 8.97 C ATOM 792 OD1 ASN A 99 22.786 38.087 -0.599 1.00 7.92 O ATOM 793 ND2 ASN A 99 21.960 38.602 -2.633 1.00 6.94 N ATOM 0 H ASN A 99 25.149 37.048 -1.250 1.00 7.80 H new ATOM 0 HA ASN A 99 26.196 39.501 -1.503 1.00 8.90 H new ATOM 0 HB2 ASN A 99 24.132 40.182 -2.245 1.00 8.27 H new ATOM 0 HB3 ASN A 99 24.520 38.888 -3.023 1.00 8.27 H new ATOM 0 HD21 ASN A 99 21.188 38.275 -2.441 1.00 6.94 H new ATOM 0 HD22 ASN A 99 22.100 38.947 -3.408 1.00 6.94 H new ATOM 794 N LEU A 100 24.766 40.771 0.404 1.00 10.19 N ATOM 795 CA LEU A 100 24.505 41.321 1.757 1.00 11.30 C ATOM 796 C LEU A 100 23.348 40.636 2.501 1.00 12.60 C ATOM 797 O LEU A 100 23.393 40.452 3.729 1.00 12.12 O ATOM 798 CB LEU A 100 24.236 42.810 1.699 1.00 11.61 C ATOM 799 CG LEU A 100 25.390 43.713 1.273 1.00 12.71 C ATOM 800 CD1 LEU A 100 24.947 45.135 1.594 1.00 11.55 C ATOM 801 CD2 LEU A 100 26.677 43.400 2.004 1.00 13.14 C ATOM 0 H LEU A 100 24.636 41.318 -0.247 1.00 10.19 H new ATOM 0 HA LEU A 100 25.316 41.142 2.258 1.00 11.30 H new ATOM 0 HB2 LEU A 100 23.497 42.958 1.088 1.00 11.61 H new ATOM 0 HB3 LEU A 100 23.939 43.096 2.577 1.00 11.61 H new ATOM 0 HG LEU A 100 25.580 43.583 0.331 1.00 12.71 H new ATOM 0 HD11 LEU A 100 25.647 45.757 1.342 1.00 11.55 H new ATOM 0 HD12 LEU A 100 24.138 45.342 1.100 1.00 11.55 H new ATOM 0 HD13 LEU A 100 24.773 45.213 2.545 1.00 11.55 H new ATOM 0 HD21 LEU A 100 27.377 43.999 1.699 1.00 13.14 H new ATOM 0 HD22 LEU A 100 26.545 43.518 2.958 1.00 13.14 H new ATOM 0 HD23 LEU A 100 26.936 42.483 1.825 1.00 13.14 H new ATOM 802 N GLN A 101 22.322 40.241 1.756 1.00 11.55 N ATOM 803 CA GLN A 101 21.232 39.437 2.327 1.00 11.67 C ATOM 804 C GLN A 101 21.632 38.047 2.837 1.00 11.54 C ATOM 805 O GLN A 101 20.800 37.359 3.454 1.00 12.20 O ATOM 806 CB GLN A 101 20.102 39.296 1.299 1.00 11.58 C ATOM 807 CG GLN A 101 19.430 40.608 0.936 1.00 11.19 C ATOM 808 CD GLN A 101 20.143 41.375 -0.195 1.00 12.73 C ATOM 809 OE1 GLN A 101 21.295 41.120 -0.515 1.00 12.58 O ATOM 810 NE2 GLN A 101 19.443 42.335 -0.774 1.00 9.41 N ATOM 0 H GLN A 101 22.233 40.424 0.920 1.00 11.55 H new ATOM 0 HA GLN A 101 20.944 39.926 3.114 1.00 11.67 H new ATOM 0 HB2 GLN A 101 20.459 38.892 0.493 1.00 11.58 H new ATOM 0 HB3 GLN A 101 19.433 38.687 1.649 1.00 11.58 H new ATOM 0 HG2 GLN A 101 18.515 40.431 0.669 1.00 11.19 H new ATOM 0 HG3 GLN A 101 19.391 41.172 1.724 1.00 11.19 H new ATOM 0 HE21 GLN A 101 18.634 42.488 -0.524 1.00 9.41 H new ATOM 0 HE22 GLN A 101 19.796 42.807 -1.400 1.00 9.41 H new ATOM 811 N GLY A 102 22.879 37.622 2.577 1.00 11.30 N ATOM 812 CA GLY A 102 23.367 36.311 3.013 1.00 10.09 C ATOM 813 C GLY A 102 22.919 35.196 2.096 1.00 10.60 C ATOM 814 O GLY A 102 23.035 34.003 2.436 1.00 12.00 O ATOM 0 H GLY A 102 23.460 38.087 2.145 1.00 11.30 H new ATOM 0 HA2 GLY A 102 24.336 36.326 3.051 1.00 10.09 H new ATOM 0 HA3 GLY A 102 23.051 36.134 3.913 1.00 10.09 H new ATOM 815 N GLU A 103 22.413 35.581 0.917 1.00 10.35 N ATOM 816 CA GLU A 103 21.963 34.611 -0.051 1.00 10.92 C ATOM 817 C GLU A 103 23.202 34.122 -0.749 1.00 10.74 C ATOM 818 O GLU A 103 24.070 34.928 -1.091 1.00 9.79 O ATOM 819 CB GLU A 103 20.982 35.243 -1.031 1.00 10.66 C ATOM 820 CG GLU A 103 19.697 35.682 -0.349 1.00 10.98 C ATOM 821 CD GLU A 103 18.799 36.485 -1.259 1.00 12.36 C ATOM 822 OE1 GLU A 103 19.318 37.097 -2.218 1.00 13.26 O ATOM 823 OE2 GLU A 103 17.582 36.505 -1.004 1.00 9.65 O ATOM 0 H GLU A 103 22.327 36.401 0.671 1.00 10.35 H new ATOM 0 HA GLU A 103 21.489 33.877 0.369 1.00 10.92 H new ATOM 0 HB2 GLU A 103 21.399 36.009 -1.456 1.00 10.66 H new ATOM 0 HB3 GLU A 103 20.773 34.607 -1.733 1.00 10.66 H new ATOM 0 HG2 GLU A 103 19.217 34.899 -0.036 1.00 10.98 H new ATOM 0 HG3 GLU A 103 19.915 36.212 0.434 1.00 10.98 H new ATOM 824 N LYS A 104 23.284 32.810 -0.946 1.00 11.06 N ATOM 825 CA LYS A 104 24.458 32.208 -1.539 1.00 11.16 C ATOM 826 C LYS A 104 24.153 31.677 -2.915 1.00 12.18 C ATOM 827 O LYS A 104 23.046 31.143 -3.167 1.00 12.58 O ATOM 828 CB LYS A 104 24.952 31.060 -0.650 1.00 11.30 C ATOM 829 CG LYS A 104 25.314 31.489 0.742 1.00 13.11 C ATOM 830 CD LYS A 104 25.838 30.277 1.524 1.00 14.10 C ATOM 831 CE LYS A 104 24.716 29.248 1.748 1.00 15.65 C ATOM 832 NZ LYS A 104 23.652 29.730 2.660 1.00 18.65 N ATOM 0 H LYS A 104 22.663 32.252 -0.740 1.00 11.06 H new ATOM 0 HA LYS A 104 25.145 32.888 -1.614 1.00 11.16 H new ATOM 0 HB2 LYS A 104 24.263 30.379 -0.601 1.00 11.30 H new ATOM 0 HB3 LYS A 104 25.727 30.650 -1.065 1.00 11.30 H new ATOM 0 HG2 LYS A 104 25.989 32.185 0.712 1.00 13.11 H new ATOM 0 HG3 LYS A 104 24.539 31.865 1.188 1.00 13.11 H new ATOM 0 HD2 LYS A 104 26.569 29.864 1.038 1.00 14.10 H new ATOM 0 HD3 LYS A 104 26.193 30.567 2.379 1.00 14.10 H new ATOM 0 HE2 LYS A 104 24.321 29.019 0.892 1.00 15.65 H new ATOM 0 HE3 LYS A 104 25.100 28.434 2.110 1.00 15.65 H new ATOM 0 HZ1 LYS A 104 23.086 29.065 2.834 1.00 18.65 H new ATOM 0 HZ2 LYS A 104 24.018 30.014 3.420 1.00 18.65 H new ATOM 0 HZ3 LYS A 104 23.212 30.401 2.275 1.00 18.65 H new ATOM 833 N SER A 105 25.111 31.866 -3.809 1.00 11.05 N ATOM 834 CA SER A 105 25.054 31.355 -5.165 1.00 12.05 C ATOM 835 C SER A 105 26.363 30.617 -5.426 1.00 11.78 C ATOM 836 O SER A 105 27.447 31.149 -5.166 1.00 13.08 O ATOM 837 CB SER A 105 24.915 32.511 -6.168 1.00 11.44 C ATOM 838 OG SER A 105 24.929 32.000 -7.497 1.00 15.40 O ATOM 0 H SER A 105 25.830 32.306 -3.638 1.00 11.05 H new ATOM 0 HA SER A 105 24.290 30.767 -5.270 1.00 12.05 H new ATOM 0 HB2 SER A 105 24.089 32.993 -6.006 1.00 11.44 H new ATOM 0 HB3 SER A 105 25.641 33.144 -6.048 1.00 11.44 H new ATOM 0 HG SER A 105 24.214 31.584 -7.645 1.00 15.40 H new ATOM 839 N ILE A 106 26.270 29.382 -5.903 1.00 10.71 N ATOM 840 CA ILE A 106 27.476 28.682 -6.356 1.00 10.42 C ATOM 841 C ILE A 106 27.814 29.154 -7.787 1.00 11.09 C ATOM 842 O ILE A 106 27.150 28.757 -8.787 1.00 11.75 O ATOM 843 CB ILE A 106 27.311 27.143 -6.281 1.00 10.92 C ATOM 844 CG1 ILE A 106 26.863 26.724 -4.874 1.00 10.24 C ATOM 845 CG2 ILE A 106 28.625 26.442 -6.753 1.00 11.91 C ATOM 846 CD1 ILE A 106 26.286 25.295 -4.815 1.00 12.04 C ATOM 0 H ILE A 106 25.538 28.936 -5.974 1.00 10.71 H new ATOM 0 HA ILE A 106 28.213 28.900 -5.765 1.00 10.42 H new ATOM 0 HB ILE A 106 26.610 26.853 -6.886 1.00 10.92 H new ATOM 0 HG12 ILE A 106 27.619 26.786 -4.269 1.00 10.24 H new ATOM 0 HG13 ILE A 106 26.193 27.349 -4.555 1.00 10.24 H new ATOM 0 HG21 ILE A 106 28.514 25.480 -6.703 1.00 11.91 H new ATOM 0 HG22 ILE A 106 28.818 26.698 -7.669 1.00 11.91 H new ATOM 0 HG23 ILE A 106 29.360 26.712 -6.181 1.00 11.91 H new ATOM 0 HD11 ILE A 106 26.022 25.090 -3.904 1.00 12.04 H new ATOM 0 HD12 ILE A 106 25.512 25.234 -5.397 1.00 12.04 H new ATOM 0 HD13 ILE A 106 26.960 24.661 -5.106 1.00 12.04 H new ATOM 847 N SER A 107 28.818 30.022 -7.886 1.00 10.71 N ATOM 848 CA SER A 107 29.252 30.576 -9.164 1.00 12.05 C ATOM 849 C SER A 107 29.899 29.506 -10.011 1.00 11.92 C ATOM 850 O SER A 107 29.721 29.478 -11.231 1.00 12.18 O ATOM 851 CB SER A 107 30.211 31.759 -8.978 1.00 11.58 C ATOM 852 OG SER A 107 29.634 32.782 -8.179 1.00 14.17 O ATOM 0 H SER A 107 29.268 30.307 -7.211 1.00 10.71 H new ATOM 0 HA SER A 107 28.462 30.907 -9.620 1.00 12.05 H new ATOM 0 HB2 SER A 107 31.032 31.449 -8.564 1.00 11.58 H new ATOM 0 HB3 SER A 107 30.450 32.122 -9.845 1.00 11.58 H new ATOM 0 HG SER A 107 30.127 33.462 -8.196 1.00 14.17 H new ATOM 853 N SER A 108 30.636 28.600 -9.363 1.00 11.74 N ATOM 854 CA SER A 108 31.313 27.530 -10.092 1.00 11.64 C ATOM 855 C SER A 108 31.631 26.386 -9.139 1.00 10.72 C ATOM 856 O SER A 108 31.792 26.603 -7.941 1.00 9.80 O ATOM 857 CB SER A 108 32.596 28.042 -10.743 1.00 12.24 C ATOM 858 OG SER A 108 33.451 28.643 -9.791 1.00 14.38 O ATOM 0 H SER A 108 30.755 28.589 -8.511 1.00 11.74 H new ATOM 0 HA SER A 108 30.724 27.212 -10.794 1.00 11.64 H new ATOM 0 HB2 SER A 108 33.057 27.307 -11.176 1.00 12.24 H new ATOM 0 HB3 SER A 108 32.376 28.685 -11.435 1.00 12.24 H new ATOM 0 HG SER A 108 33.579 29.447 -9.998 1.00 14.38 H new ATOM 859 N PHE A 109 31.663 25.169 -9.673 1.00 10.38 N ATOM 860 CA PHE A 109 32.122 24.019 -8.912 1.00 10.55 C ATOM 861 C PHE A 109 32.710 23.084 -9.945 1.00 11.46 C ATOM 862 O PHE A 109 31.996 22.611 -10.845 1.00 10.72 O ATOM 863 CB PHE A 109 30.959 23.352 -8.171 1.00 10.83 C ATOM 864 CG PHE A 109 31.393 22.382 -7.092 1.00 10.50 C ATOM 865 CD1 PHE A 109 31.207 22.699 -5.751 1.00 10.66 C ATOM 866 CD2 PHE A 109 31.977 21.152 -7.415 1.00 12.37 C ATOM 867 CE1 PHE A 109 31.587 21.813 -4.746 1.00 12.44 C ATOM 868 CE2 PHE A 109 32.363 20.268 -6.403 1.00 14.22 C ATOM 869 CZ PHE A 109 32.181 20.612 -5.069 1.00 14.03 C ATOM 0 H PHE A 109 31.421 24.990 -10.479 1.00 10.38 H new ATOM 0 HA PHE A 109 32.768 24.266 -8.232 1.00 10.55 H new ATOM 0 HB2 PHE A 109 30.405 24.040 -7.771 1.00 10.83 H new ATOM 0 HB3 PHE A 109 30.406 22.881 -8.813 1.00 10.83 H new ATOM 0 HD1 PHE A 109 30.823 23.515 -5.522 1.00 10.66 H new ATOM 0 HD2 PHE A 109 32.109 20.922 -8.306 1.00 12.37 H new ATOM 0 HE1 PHE A 109 31.440 22.032 -3.854 1.00 12.44 H new ATOM 0 HE2 PHE A 109 32.742 19.448 -6.623 1.00 14.22 H new ATOM 0 HZ PHE A 109 32.459 20.033 -4.396 1.00 14.03 H new ATOM 870 N GLU A 110 34.015 22.856 -9.847 1.00 11.75 N ATOM 871 CA GLU A 110 34.747 22.100 -10.869 1.00 13.62 C ATOM 872 C GLU A 110 35.643 21.108 -10.170 1.00 13.14 C ATOM 873 O GLU A 110 36.314 21.487 -9.226 1.00 13.13 O ATOM 874 CB GLU A 110 35.639 23.041 -11.693 1.00 14.60 C ATOM 875 CG GLU A 110 34.910 24.255 -12.283 1.00 21.15 C ATOM 876 CD GLU A 110 35.520 24.788 -13.576 1.00 30.39 C ATOM 877 OE1 GLU A 110 36.497 24.182 -14.093 1.00 34.66 O ATOM 878 OE2 GLU A 110 34.999 25.819 -14.087 1.00 34.70 O ATOM 0 H GLU A 110 34.502 23.131 -9.193 1.00 11.75 H new ATOM 0 HA GLU A 110 34.112 21.658 -11.455 1.00 13.62 H new ATOM 0 HB2 GLU A 110 36.364 23.355 -11.131 1.00 14.60 H new ATOM 0 HB3 GLU A 110 36.040 22.536 -12.417 1.00 14.60 H new ATOM 0 HG2 GLU A 110 33.985 24.014 -12.450 1.00 21.15 H new ATOM 0 HG3 GLU A 110 34.903 24.967 -11.624 1.00 21.15 H new ATOM 879 N CYS A 111 35.683 19.856 -10.635 1.00 12.44 N ATOM 880 CA CYS A 111 36.596 18.875 -10.015 1.00 12.01 C ATOM 881 C CYS A 111 37.674 18.438 -10.991 1.00 11.53 C ATOM 882 O CYS A 111 37.394 18.240 -12.176 1.00 10.77 O ATOM 883 CB CYS A 111 35.850 17.646 -9.530 1.00 13.62 C ATOM 884 SG CYS A 111 34.658 18.005 -8.199 1.00 17.11 S ATOM 0 H CYS A 111 35.208 19.557 -11.287 1.00 12.44 H new ATOM 0 HA CYS A 111 37.005 19.318 -9.255 1.00 12.01 H new ATOM 0 HB2 CYS A 111 35.380 17.245 -10.277 1.00 13.62 H new ATOM 0 HB3 CYS A 111 36.491 16.990 -9.214 1.00 13.62 H new ATOM 885 N ALA A 112 38.898 18.298 -10.486 1.00 9.43 N ATOM 886 CA ALA A 112 40.007 17.759 -11.265 1.00 9.80 C ATOM 887 C ALA A 112 39.853 16.256 -11.422 1.00 9.51 C ATOM 888 O ALA A 112 39.514 15.562 -10.463 1.00 9.31 O ATOM 889 CB ALA A 112 41.342 18.086 -10.577 1.00 9.86 C ATOM 0 H ALA A 112 39.108 18.514 -9.680 1.00 9.43 H new ATOM 0 HA ALA A 112 40.000 18.167 -12.145 1.00 9.80 H new ATOM 0 HB1 ALA A 112 42.074 17.724 -11.101 1.00 9.86 H new ATOM 0 HB2 ALA A 112 41.442 19.048 -10.504 1.00 9.86 H new ATOM 0 HB3 ALA A 112 41.354 17.692 -9.691 1.00 9.86 H new ATOM 890 N ALA A 113 40.163 15.742 -12.617 1.00 9.82 N ATOM 891 CA ALA A 113 40.196 14.308 -12.836 1.00 9.90 C ATOM 892 C ALA A 113 41.151 13.627 -11.855 1.00 10.34 C ATOM 893 O ALA A 113 42.233 14.170 -11.515 1.00 9.32 O ATOM 894 CB ALA A 113 40.581 13.993 -14.292 1.00 9.69 C ATOM 0 H ALA A 113 40.356 16.214 -13.309 1.00 9.82 H new ATOM 0 HA ALA A 113 39.307 13.955 -12.675 1.00 9.90 H new ATOM 0 HB1 ALA A 113 40.599 13.032 -14.422 1.00 9.69 H new ATOM 0 HB2 ALA A 113 39.929 14.388 -14.892 1.00 9.69 H new ATOM 0 HB3 ALA A 113 41.458 14.360 -14.482 1.00 9.69 H new ATOM 895 N ALA A 114 40.764 12.436 -11.392 1.00 9.98 N ATOM 896 CA ALA A 114 41.598 11.673 -10.476 1.00 10.66 C ATOM 897 C ALA A 114 42.887 11.202 -11.176 1.00 10.54 C ATOM 898 O ALA A 114 42.897 11.119 -12.418 1.00 10.80 O ATOM 899 CB ALA A 114 40.817 10.475 -9.928 1.00 11.60 C ATOM 0 H ALA A 114 40.021 12.056 -11.599 1.00 9.98 H new ATOM 0 HA ALA A 114 41.849 12.247 -9.736 1.00 10.66 H new ATOM 0 HB1 ALA A 114 41.380 9.973 -9.319 1.00 11.60 H new ATOM 0 HB2 ALA A 114 40.031 10.790 -9.455 1.00 11.60 H new ATOM 0 HB3 ALA A 114 40.545 9.903 -10.662 1.00 11.60 H new TER 900 ALA A 114 HETATM 901 S SO4 A 115 42.358 34.988 -9.800 1.00 50.64 S HETATM 902 O1 SO4 A 115 41.826 33.748 -10.375 1.00 47.81 O HETATM 903 O2 SO4 A 115 43.072 34.700 -8.549 1.00 47.30 O HETATM 904 O3 SO4 A 115 41.240 35.917 -9.580 1.00 49.15 O HETATM 905 O4 SO4 A 115 43.303 35.603 -10.738 1.00 49.60 O HETATM 906 C1 GOL A 116 44.053 26.089 3.828 1.00 23.29 C HETATM 907 O1 GOL A 116 45.172 26.892 3.482 1.00 23.83 O HETATM 908 C2 GOL A 116 44.405 25.109 4.947 1.00 23.94 C HETATM 909 O2 GOL A 116 44.511 25.897 6.131 1.00 21.90 O HETATM 910 C3 GOL A 116 45.683 24.362 4.568 1.00 24.96 C HETATM 911 O3 GOL A 116 45.971 23.294 5.446 1.00 24.26 O HETATM 0 HO3 GOL A 116 46.678 22.912 5.201 1.00 24.26 H new HETATM 0 HO2 GOL A 116 44.704 25.401 6.781 1.00 21.90 H new HETATM 0 HO1 GOL A 116 44.939 27.470 2.919 1.00 23.83 H new HETATM 0 H32 GOL A 116 45.597 24.019 3.665 1.00 24.96 H new HETATM 0 H31 GOL A 116 46.428 24.983 4.566 1.00 24.96 H new HETATM 0 H2 GOL A 116 43.739 24.419 5.094 1.00 23.94 H new HETATM 0 H12 GOL A 116 43.319 26.656 4.110 1.00 23.29 H new HETATM 0 H11 GOL A 116 43.749 25.599 3.048 1.00 23.29 H new HETATM 912 O HOH A 117 19.109 17.664 -2.100 1.00 21.10 O HETATM 913 O HOH A 118 33.646 17.939 7.856 1.00 17.93 O HETATM 914 O HOH A 119 40.928 28.205 -2.766 1.00 11.63 O HETATM 915 O HOH A 120 41.123 36.260 8.564 1.00 31.62 O HETATM 916 O HOH A 121 25.977 23.892 -8.325 1.00 36.37 O HETATM 917 O HOH A 122 32.069 15.612 8.099 1.00 18.12 O HETATM 918 O HOH A 123 44.244 28.797 1.990 1.00 18.95 O HETATM 919 O HOH A 124 31.110 35.223 -8.062 1.00 13.63 O HETATM 920 O HOH A 125 44.932 33.781 -2.522 1.00 22.73 O HETATM 921 O HOH A 126 38.041 8.888 0.917 1.00 18.12 O HETATM 922 O HOH A 127 32.304 6.587 1.371 1.00 20.61 O HETATM 923 O HOH A 128 16.549 39.098 2.600 1.00 26.21 O HETATM 924 O HOH A 129 32.492 24.518 10.802 1.00 21.73 O HETATM 925 O HOH A 130 36.736 26.386 8.385 1.00 17.00 O HETATM 926 O HOH A 131 23.724 28.258 -6.538 1.00 14.62 O HETATM 927 O HOH A 132 31.068 25.173 -12.495 1.00 15.13 O HETATM 928 O HOH A 133 34.153 12.775 4.749 1.00 17.25 O HETATM 929 O HOH A 134 34.366 23.095 12.514 1.00 45.23 O HETATM 930 O HOH A 135 21.503 19.350 0.063 1.00 34.14 O HETATM 931 O HOH A 136 26.896 32.952 -8.916 0.50 7.67 O HETATM 932 O HOH A 137 20.983 20.640 -5.221 1.00 19.96 O HETATM 933 O HOH A 138 20.933 28.421 -0.514 1.00 39.40 O HETATM 934 O HOH A 139 36.429 39.800 3.474 1.00 14.19 O HETATM 935 O HOH A 140 36.528 15.126 -12.748 1.00 21.99 O HETATM 936 O HOH A 141 33.719 36.039 -11.912 1.00 38.48 O HETATM 937 O HOH A 142 41.395 15.268 -8.213 1.00 12.26 O HETATM 938 O HOH A 143 31.342 19.733 9.746 1.00 31.51 O HETATM 939 O HOH A 144 35.518 26.672 -9.610 1.00 17.13 O HETATM 940 O HOH A 145 43.715 27.239 15.252 1.00 22.81 O HETATM 941 O HOH A 146 26.195 43.436 -3.386 1.00 13.18 O HETATM 942 O HOH A 147 27.139 33.756 8.467 1.00 24.45 O HETATM 943 O HOH A 148 38.898 34.577 8.585 1.00 13.90 O HETATM 944 O HOH A 149 38.627 20.774 6.507 1.00 18.99 O HETATM 945 O HOH A 150 41.363 8.633 -4.238 1.00 31.12 O HETATM 946 O HOH A 151 43.945 36.483 -6.723 1.00 18.18 O HETATM 947 O HOH A 152 37.872 42.755 -3.740 1.00 37.37 O HETATM 948 O HOH A 153 37.057 2.901 4.301 1.00 32.14 O HETATM 949 O HOH A 154 25.090 25.839 5.455 1.00 32.43 O HETATM 950 O HOH A 155 32.483 31.299 -13.035 1.00 33.83 O HETATM 951 O HOH A 156 38.709 41.467 -0.294 1.00 20.21 O HETATM 952 O HOH A 157 38.049 23.200 7.775 1.00 21.52 O HETATM 953 O HOH A 158 16.161 41.848 2.247 1.00 17.36 O HETATM 954 O HOH A 159 34.250 8.810 -3.914 1.00 14.28 O HETATM 955 O HOH A 160 33.672 31.189 -10.709 1.00 27.90 O HETATM 956 O HOH A 161 29.579 36.984 2.836 1.00 15.71 O HETATM 957 O HOH A 162 35.713 37.335 -9.391 1.00 17.21 O HETATM 958 O HOH A 163 31.674 20.796 -12.832 1.00 33.21 O HETATM 959 O HOH A 164 21.479 30.903 0.468 1.00 25.55 O HETATM 960 O HOH A 165 44.843 17.511 -3.207 1.00 15.81 O HETATM 961 O HOH A 166 22.458 30.519 -7.991 1.00 31.25 O HETATM 962 O HOH A 167 27.067 29.295 6.469 1.00 25.27 O HETATM 963 O HOH A 168 27.770 33.129 -11.350 1.00 36.54 O HETATM 964 O HOH A 169 26.781 27.457 4.463 1.00 23.31 O HETATM 965 O HOH A 170 42.837 9.613 2.535 1.00 22.11 O HETATM 966 O HOH A 171 33.407 34.458 -9.562 1.00 21.93 O HETATM 967 O HOH A 172 20.753 19.701 -2.529 1.00 36.64 O HETATM 968 O HOH A 173 30.838 22.410 9.477 1.00 26.03 O HETATM 969 O HOH A 174 35.252 4.966 -4.323 1.00 20.40 O HETATM 970 O HOH A 175 30.006 24.815 12.280 1.00 32.01 O HETATM 971 O HOH A 176 40.027 21.717 -8.413 1.00 20.06 O HETATM 972 O HOH A 177 33.042 16.411 -12.003 1.00 44.62 O HETATM 973 O HOH A 178 33.923 21.840 -14.172 1.00 38.25 O HETATM 974 O HOH A 179 33.791 18.956 -12.497 1.00 26.38 O HETATM 975 O HOH A 180 31.602 31.653 12.039 1.00 20.71 O HETATM 976 O HOH A 181 24.313 32.585 4.343 1.00 15.98 O HETATM 977 O HOH A 182 23.515 25.729 -7.379 1.00 29.59 O HETATM 978 O HOH A 183 42.605 12.730 -6.414 1.00 21.40 O HETATM 979 O HOH A 184 18.903 15.240 -3.991 1.00 29.17 O HETATM 980 O HOH A 185 29.309 22.850 -11.839 1.00 29.16 O HETATM 981 O HOH A 186 38.048 31.895 -9.615 1.00 26.72 O HETATM 982 O HOH A 187 39.138 22.312 -10.738 1.00 45.24 O HETATM 983 O HOH A 188 47.420 31.044 8.806 1.00 23.47 O HETATM 984 O HOH A 189 28.129 22.273 10.491 1.00 38.60 O HETATM 985 O HOH A 190 38.642 39.323 1.337 1.00 30.30 O HETATM 986 O HOH A 191 27.751 39.127 2.767 1.00 11.67 O HETATM 987 O HOH A 192 29.056 48.746 -1.667 1.00 8.50 O HETATM 988 O HOH A 193 30.031 27.632 -13.531 1.00 34.15 O HETATM 989 O HOH A 194 43.612 11.450 -3.892 1.00 32.20 O HETATM 990 O HOH A 195 21.875 27.628 3.162 1.00 28.87 O HETATM 991 O HOH A 196 36.189 18.193 6.584 1.00 18.12 O HETATM 992 O HOH A 197 32.636 14.890 5.493 1.00 16.52 O HETATM 993 O HOH A 198 36.208 34.313 -8.750 1.00 15.05 O HETATM 994 O HOH A 199 36.280 35.593 9.506 1.00 16.13 O HETATM 995 O HOH A 200 21.248 23.882 -1.216 1.00 24.76 O HETATM 996 O HOH A 201 41.821 25.924 -6.736 1.00 21.82 O HETATM 997 O HOH A 202 27.536 25.086 -10.203 1.00 35.90 O HETATM 998 O HOH A 203 27.090 47.838 -0.031 0.50 6.08 O HETATM 999 O HOH A 204 32.625 23.749 -14.055 1.00 30.89 O HETATM 1000 O HOH A 205 45.808 33.182 7.764 1.00 22.24 O HETATM 1001 O HOH A 206 38.537 35.925 -10.100 1.00 38.63 O HETATM 1002 O HOH A 207 18.264 38.401 4.380 1.00 23.00 O HETATM 1003 O HOH A 208 31.163 47.489 0.156 0.50 7.69 O HETATM 1004 O HOH A 209 47.627 30.952 -4.534 1.00 14.47 O HETATM 1005 O HOH A 210 25.586 46.025 -1.728 1.00 22.71 O HETATM 1006 O HOH A 211 30.040 40.595 2.419 1.00 15.75 O HETATM 1007 O HOH A 212 43.237 28.833 -6.363 1.00 22.01 O HETATM 1008 O HOH A 213 46.316 33.139 5.220 1.00 24.28 O HETATM 1009 O HOH A 214 41.878 22.045 -11.781 1.00 29.15 O HETATM 1010 O HOH A 215 34.911 46.055 1.063 1.00 28.85 O HETATM 1011 O HOH A 216 25.555 21.210 4.519 1.00 19.32 O HETATM 1012 O HOH A 217 40.901 6.697 -1.036 1.00 41.01 O HETATM 1013 O HOH A 218 42.871 21.820 -8.605 1.00 21.22 O HETATM 1014 O HOH A 219 23.461 22.497 2.727 1.00 35.56 O HETATM 1015 O HOH A 220 17.913 16.869 0.470 1.00 33.41 O HETATM 1016 O HOH A 221 47.749 26.540 -2.340 1.00 17.79 O HETATM 1017 O HOH A 222 19.725 17.578 2.255 1.00 24.37 O CONECT 568 655 CONECT 655 568 CONECT 733 884 CONECT 884 733 CONECT 901 902 903 904 905 CONECT 902 901 CONECT 903 901 CONECT 904 901 CONECT 905 901 CONECT 906 907 908 CONECT 907 906 CONECT 908 906 909 910 CONECT 909 908 CONECT 910 908 911 CONECT 911 910 END