USER MOD reduce.3.24.130724 H: found=0, std=0, add=1010, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) HEADER ISOMERASE 03-JUN-10 3NBR TITLE CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE D38NP39GD99N FROM TITLE 2 PSEUDOMONAS TESTOSTERONI (TKSI) WITH 4-ANDROSTENE-3,17-DIONE BOUND COMPND MOL_ID: 1; COMPND 2 MOLECULE: STEROID DELTA-ISOMERASE; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: DELTA(5)-3-KETOSTEROID ISOMERASE; COMPND 5 EC: 5.3.3.1; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: COMAMONAS TESTOSTERONI; SOURCE 3 ORGANISM_COMMON: PSEUDOMONAS TESTOSTERONI; SOURCE 4 ORGANISM_TAXID: 285; SOURCE 5 STRAIN: ATC 11996; SOURCE 6 GENE: KSI; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 0 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 1 EXPRESSION_SYSTEM_PLASMID: PKK KEYWDS ISOMERASE EXPDTA X-RAY DIFFRACTION AUTHOR A.GONZALEZ,Y.TSAI,J.SCHWANS,E.RUBEN,F.SUNDEN,D.HERSCHLAG REVDAT 1 23-NOV-11 3NBR 0 JRNL AUTH J.SCHWANS,E.RUBEN,F.SUNDEN,A.GONZALEZ,Y.TSAI,D.HERSCHLAG JRNL TITL CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE D38NP39GD99N FROM JRNL TITL 2 PSEUDOMONAS TESTOSTERONI (TKSI) WITH 4-ANDROSTENE-3,17-DIONE JRNL TITL 3 BOUND JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 1.73 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0109 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) : 1.73 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 52.11 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 98.2 REMARK 3 NUMBER OF REFLECTIONS : 15577 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) : 0.234 REMARK 3 R VALUE (WORKING SET) : 0.233 REMARK 3 FREE R VALUE : 0.265 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 830 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) : 1.73 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 1.77 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1078 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 95.72 REMARK 3 BIN R VALUE (WORKING SET) : 0.5140 REMARK 3 BIN FREE R VALUE SET COUNT : 62 REMARK 3 BIN FREE R VALUE : 0.5870 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 934 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 36 REMARK 3 SOLVENT ATOMS : 69 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 43.13 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 1.47000 REMARK 3 B22 (A**2) : 1.47000 REMARK 3 B33 (A**2) : -2.20000 REMARK 3 B12 (A**2) : 0.73000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.128 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.124 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.127 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 9.651 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.956 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.943 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 1042 ; 0.026 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 1431 ; 2.258 ; 2.000 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 129 ; 8.607 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 46 ;38.438 ;23.478 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 153 ;18.526 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 8 ;19.089 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 160 ; 0.144 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 792 ; 0.010 ; 0.021 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): 632 ; 1.325 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 1010 ; 2.219 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 410 ; 3.423 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 421 ; 5.308 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 1 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 1 A 125 REMARK 3 ORIGIN FOR THE GROUP (A): 5.0188 46.5499 10.6441 REMARK 3 T TENSOR REMARK 3 T11: 0.1245 T22: 0.2310 REMARK 3 T33: 0.0959 T12: 0.0118 REMARK 3 T13: 0.0120 T23: 0.1418 REMARK 3 L TENSOR REMARK 3 L11: 0.5175 L22: 2.0307 REMARK 3 L33: 0.8951 L12: 0.3292 REMARK 3 L13: -0.0802 L23: -0.0112 REMARK 3 S TENSOR REMARK 3 S11: 0.0085 S12: -0.0356 S13: 0.0050 REMARK 3 S21: 0.1994 S22: -0.2172 S23: -0.1029 REMARK 3 S31: -0.0306 S32: 0.2383 S33: 0.2087 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3NBR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-JUN-10. REMARK 100 THE RCSB ID CODE IS RCSB059630. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 14-MAY-10; 05-JAN-10 REMARK 200 TEMPERATURE (KELVIN) : 100; 100 REMARK 200 PH : 7.2 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y; Y REMARK 200 RADIATION SOURCE : SSRL; SSRL REMARK 200 BEAMLINE : BL9-1; BL9-2 REMARK 200 X-RAY GENERATOR MODEL : NULL; NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL; NULL REMARK 200 WAVELENGTH OR RANGE (A) : 0.97946; 0.97946 REMARK 200 MONOCHROMATOR : SI SINGLE CRYSTAL; SI DOUBLE REMARK 200 CRYSTAL REMARK 200 OPTICS : NULL; NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD; CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315R; MARMOSAIC 325 REMARK 200 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : SCALA REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 16748 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.730 REMARK 200 RESOLUTION RANGE LOW (A) : 52.107 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 200 DATA REDUNDANCY : 19.200 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.05800 REMARK 200 FOR THE DATA SET : 30.9000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.73 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.82 REMARK 200 COMPLETENESS FOR SHELL (%) : 99.5 REMARK 200 DATA REDUNDANCY IN SHELL : 15.70 REMARK 200 R MERGE FOR SHELL (I) : 0.02300 REMARK 200 R SYM FOR SHELL (I) : 2.26500 REMARK 200 FOR SHELL : 1.400 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH; SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MOLREP REMARK 200 STARTING MODEL: PDB ENTRY 8CHO REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 55.85 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.79 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 2 M AMMONIUM SULFATE, 20 MM POTASSIUM REMARK 280 PHOSPHATE, 1 MM EDTA, 2MM DTT, PH 7.2, VAPOR DIFFUSION, SITTING REMARK 280 DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+2/3 REMARK 290 3555 -X+Y,-X,Z+1/3 REMARK 290 4555 -X,-Y,Z+1/2 REMARK 290 5555 Y,-X+Y,Z+1/6 REMARK 290 6555 X-Y,X,Z+5/6 REMARK 290 7555 Y,X,-Z+2/3 REMARK 290 8555 X-Y,-Y,-Z REMARK 290 9555 -X,-X+Y,-Z+1/3 REMARK 290 10555 -Y,-X,-Z+1/6 REMARK 290 11555 -X+Y,Y,-Z+1/2 REMARK 290 12555 X,X-Y,-Z+5/6 REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 95.05667 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 47.52833 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 71.29250 REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 23.76417 REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 118.82083 REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 95.05667 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 47.52833 REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 23.76417 REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 71.29250 REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 118.82083 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3330 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 12820 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -91.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 2 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 2 0.000000 -1.000000 0.000000 104.21403 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 MET A 1 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O HOH A 130 O HOH A 182 2.19 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 O2 ASD A 129 N ASN A 2 5565 2.18 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 ASN A 104 CB ASN A 104 CG -0.144 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 VAL A 40 -135.33 152.43 REMARK 500 ALA A 75 -116.55 70.59 REMARK 500 ASN A 104 154.33 -29.98 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 GLY A 47 THR A 48 145.49 REMARK 500 PHE A 103 ASN A 104 143.82 REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH A 138 DISTANCE = 5.10 ANGSTROMS 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 126 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 127 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 128 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ASD A 129 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3MKI RELATED DB: PDB REMARK 900 RELATED ID: 3M8C RELATED DB: PDB REMARK 900 RELATED ID: 3MHE RELATED DB: PDB DBREF 3NBR A 1 125 UNP P00947 SDIS_COMTE 1 125 SEQADV 3NBR ASN A 38 UNP P00947 ASP 38 ENGINEERED MUTATION SEQADV 3NBR GLY A 39 UNP P00947 PRO 39 ENGINEERED MUTATION SEQADV 3NBR ASN A 99 UNP P00947 ASP 99 ENGINEERED MUTATION SEQRES 1 A 125 MET ASN THR PRO GLU HIS MET THR ALA VAL VAL GLN ARG SEQRES 2 A 125 TYR VAL ALA ALA LEU ASN ALA GLY ASP LEU ASP GLY ILE SEQRES 3 A 125 VAL ALA LEU PHE ALA ASP ASP ALA THR VAL GLU ASN GLY SEQRES 4 A 125 VAL GLY SER GLU PRO ARG SER GLY THR ALA ALA ILE ARG SEQRES 5 A 125 GLU PHE TYR ALA ASN SER LEU LYS LEU PRO LEU ALA VAL SEQRES 6 A 125 GLU LEU THR GLN GLU VAL ARG ALA VAL ALA ASN GLU ALA SEQRES 7 A 125 ALA PHE ALA PHE THR VAL SER PHE GLU TYR GLN GLY ARG SEQRES 8 A 125 LYS THR VAL VAL ALA PRO ILE ASN HIS PHE ARG PHE ASN SEQRES 9 A 125 GLY ALA GLY LYS VAL VAL SER MET ARG ALA LEU PHE GLY SEQRES 10 A 125 GLU LYS ASN ILE HIS ALA GLY ALA HET SO4 A 126 5 HET SO4 A 127 5 HET SO4 A 128 5 HET ASD A 129 42 HETNAM SO4 SULFATE ION HETNAM ASD 4-ANDROSTENE-3-17-DIONE FORMUL 2 SO4 3(O4 S 2-) FORMUL 5 ASD C19 H26 O2 FORMUL 6 HOH *69(H2 O) HELIX 1 1 THR A 3 GLY A 21 1 19 HELIX 2 2 ASP A 22 ALA A 28 1 7 HELIX 3 3 GLY A 47 LEU A 59 1 13 HELIX 4 4 GLY A 117 LYS A 119 5 3 SHEET 1 A 5 PHE A 30 ASN A 38 0 SHEET 2 A 5 VAL A 109 LEU A 115 1 O VAL A 109 N ALA A 31 SHEET 3 A 5 ILE A 98 PHE A 103 -1 N ILE A 98 O LEU A 115 SHEET 4 A 5 GLU A 77 TYR A 88 -1 N ALA A 78 O PHE A 101 SHEET 5 A 5 ARG A 72 VAL A 74 -1 N ARG A 72 O ALA A 79 SHEET 1 B 4 ALA A 64 LEU A 67 0 SHEET 2 B 4 GLU A 77 TYR A 88 -1 O SER A 85 N ALA A 64 SHEET 3 B 4 ARG A 91 VAL A 95 -1 O VAL A 95 N VAL A 84 SHEET 4 B 4 ILE A 121 ALA A 123 -1 O HIS A 122 N VAL A 94 SITE *** AC1 2 HIS A 122 ALA A 123 SITE *** AC2 3 HIS A 100 ARG A 113 LEU A 115 SITE *** AC3 5 ARG A 45 GLU A 53 PHE A 54 ASN A 57 SITE *** AC3 5 GLY A 105 SITE *** AC4 11 ASN A 2 TYR A 14 ASN A 38 SER A 58 SITE *** AC4 11 PHE A 86 VAL A 95 ASN A 99 MET A 112 SITE *** AC4 11 PHE A 116 HOH A 191 HOH A 192 CRYST1 60.168 60.168 142.585 90.00 90.00 120.00 P 65 2 2 12 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 0.016620 0.009596 0.000000 0.00000 SCALE2 0.000000 0.019191 0.000000 0.00000 SCALE3 0.000000 0.000000 0.007013 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 88 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 89 GLN : amide:sc= -0.0657 K(o=-0.066,f=-0.93) USER MOD Set 2.1: A 14 TYR OH : rot -166:sc= 2.07 USER MOD Set 2.2: A 38 ASN :FLIP amide:sc= -19.2! C(o=-28!,f=-18!) USER MOD Set 2.3: A 55 TYR OH : rot -23:sc= 1.13 USER MOD Set 2.4: A 99 ASN : amide:sc= -0.218 K(o=-18,f=-21) USER MOD Set 2.5: A 112 MET CE A:methyl -157:sc= -0.367 (180deg=-0.747) USER MOD Set 2.6: A 112 MET CE B:methyl 143:sc= -1.39 (180deg=-2.88!) USER MOD Set 3.1: A 2 ASN : amide:sc= -0.147 K(o=0.43,f=-0.96) USER MOD Set 3.2: A 6 HIS : no HD1:sc= 0.576 K(o=0.43,f=-2.3!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.569 USER MOD Single : A 7 MET CE :methyl -152:sc= -1.49 (180deg=-2.14) USER MOD Single : A 8 THR OG1 : rot 80:sc= 1.03 USER MOD Single : A 12 GLN : amide:sc= 0.16 K(o=0.16,f=-1.1!) USER MOD Single : A 19 ASN : amide:sc= 2.86 K(o=2.9,f=-3.9!) USER MOD Single : A 35 THR OG1 : rot 90:sc= 1.35 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot -50:sc= 1.24 USER MOD Single : A 57 ASN : amide:sc= -0.0437 X(o=-0.044,f=-0.21) USER MOD Single : A 58 SER OG : rot 73:sc= -0.181 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 THR OG1 : rot -127:sc= 1.45 USER MOD Single : A 69 GLN : amide:sc= 0.823 K(o=0.82,f=-7.2!) USER MOD Single : A 76 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 83 THR OG1 : rot -115:sc= 2.42 USER MOD Single : A 85 SER OG : rot -162:sc= 2.43 USER MOD Single : A 92 LYS NZ A:NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 LYS NZ B:NH3+ 149:sc= -1.27 (180deg=-4.74!) USER MOD Single : A 93 THR OG1 : rot 87:sc= 1.33 USER MOD Single : A 100 HIS : no HD1:sc= -0.606! C(o=-0.61!,f=-5.4!) USER MOD Single : A 104 ASN : amide:sc= -1.33! C(o=-1.3!,f=-10!) USER MOD Single : A 108 LYS NZ :NH3+ -154:sc= 0.398 (180deg=0.175!) USER MOD Single : A 111 SER OG : rot 86:sc= 0.88 USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 ASN : amide:sc= 0.422 K(o=0.42,f=-4.2!) USER MOD Single : A 122 HIS : no HE2:sc= 0.155 K(o=0.16,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 2 11.980 31.559 -2.191 1.00 50.28 N ANISOU 1 N ASN A 2 5884 7125 6094 1285 1436 1674 N ATOM 2 CA ASN A 2 11.278 32.895 -2.006 1.00 50.40 C ANISOU 2 CA ASN A 2 5916 7181 6055 1184 1318 1650 C ATOM 3 C ASN A 2 10.518 33.436 -3.240 1.00 49.50 C ANISOU 3 C ASN A 2 5917 7049 5841 1142 1336 1575 C ATOM 4 O ASN A 2 11.102 33.432 -4.356 1.00 51.38 O ANISOU 4 O ASN A 2 6179 7285 6059 1169 1443 1584 O ATOM 5 CB ASN A 2 12.335 33.978 -1.717 1.00 51.59 C ANISOU 5 CB ASN A 2 5934 7405 6262 1151 1284 1739 C ATOM 6 CG ASN A 2 11.693 35.318 -1.272 1.00 49.64 C ANISOU 6 CG ASN A 2 5696 7193 5973 1051 1154 1723 C ATOM 7 OD1 ASN A 2 11.172 35.415 -0.167 1.00 49.46 O ANISOU 7 OD1 ASN A 2 5669 7169 5954 1017 1054 1716 O ATOM 8 ND2 ASN A 2 11.727 36.296 -2.107 1.00 44.09 N ANISOU 8 ND2 ASN A 2 5013 6511 5228 1006 1162 1718 N ATOM 0 HA ASN A 2 10.640 32.726 -1.295 1.00 50.40 H new ATOM 0 HB2 ASN A 2 12.937 33.664 -1.024 1.00 51.59 H new ATOM 0 HB3 ASN A 2 12.870 34.126 -2.512 1.00 51.59 H new ATOM 0 HD21 ASN A 2 11.376 37.053 -1.898 1.00 44.09 H new ATOM 0 HD22 ASN A 2 12.101 36.193 -2.875 1.00 44.09 H new ATOM 9 N THR A 3 9.318 34.018 -3.032 1.00 45.71 N ANISOU 9 N THR A 3 5501 6559 5307 1074 1230 1512 N ATOM 10 CA THR A 3 8.308 34.324 -4.049 1.00 42.67 C ANISOU 10 CA THR A 3 5240 6140 4832 1039 1214 1430 C ATOM 11 C THR A 3 7.395 35.488 -3.642 1.00 42.19 C ANISOU 11 C THR A 3 5184 6096 4750 958 1080 1399 C ATOM 12 O THR A 3 7.299 35.840 -2.413 1.00 40.94 O ANISOU 12 O THR A 3 4954 5961 4639 928 1003 1421 O ATOM 13 CB THR A 3 7.381 33.108 -4.256 1.00 42.56 C ANISOU 13 CB THR A 3 5328 6053 4788 1068 1239 1347 C ATOM 14 OG1 THR A 3 6.680 32.794 -3.030 1.00 41.93 O ANISOU 14 OG1 THR A 3 5223 5961 4748 1050 1165 1325 O ATOM 15 CG2 THR A 3 8.179 31.850 -4.687 1.00 43.11 C ANISOU 15 CG2 THR A 3 5413 6090 4876 1154 1379 1365 C ATOM 0 H THR A 3 9.066 34.255 -2.245 1.00 45.71 H new ATOM 0 HA THR A 3 8.801 34.556 -4.852 1.00 42.67 H new ATOM 0 HB THR A 3 6.753 33.347 -4.956 1.00 42.56 H new ATOM 0 HG1 THR A 3 6.178 32.132 -3.156 1.00 41.93 H new ATOM 0 HG21 THR A 3 7.569 31.106 -4.808 1.00 43.11 H new ATOM 0 HG22 THR A 3 8.640 32.029 -5.521 1.00 43.11 H new ATOM 0 HG23 THR A 3 8.828 31.627 -4.001 1.00 43.11 H new ATOM 16 N PRO A 4 6.643 36.076 -4.614 1.00 38.64 N ANISOU 16 N PRO A 4 4828 5624 4229 921 1044 1345 N ATOM 17 CA PRO A 4 5.680 37.082 -4.127 1.00 37.15 C ANISOU 17 CA PRO A 4 4636 5439 4040 855 916 1310 C ATOM 18 C PRO A 4 4.640 36.498 -3.155 1.00 34.92 C ANISOU 18 C PRO A 4 4353 5123 3793 846 864 1250 C ATOM 19 O PRO A 4 4.120 37.198 -2.261 1.00 34.07 O ANISOU 19 O PRO A 4 4204 5025 3716 800 780 1240 O ATOM 20 CB PRO A 4 5.057 37.624 -5.445 1.00 38.39 C ANISOU 20 CB PRO A 4 4904 5567 4117 829 887 1263 C ATOM 21 CG PRO A 4 6.287 37.494 -6.453 1.00 39.53 C ANISOU 21 CG PRO A 4 5071 5728 4221 862 1009 1320 C ATOM 22 CD PRO A 4 6.751 36.101 -6.097 1.00 40.73 C ANISOU 22 CD PRO A 4 5195 5866 4414 929 1108 1326 C ATOM 0 HA PRO A 4 6.094 37.779 -3.594 1.00 37.15 H new ATOM 0 HB2 PRO A 4 4.293 37.099 -5.731 1.00 38.39 H new ATOM 0 HB3 PRO A 4 4.753 38.541 -5.356 1.00 38.39 H new ATOM 0 HG2 PRO A 4 6.018 37.572 -7.382 1.00 39.53 H new ATOM 0 HG3 PRO A 4 6.969 38.166 -6.298 1.00 39.53 H new ATOM 0 HD2 PRO A 4 6.194 35.422 -6.508 1.00 40.73 H new ATOM 0 HD3 PRO A 4 7.661 35.940 -6.393 1.00 40.73 H new ATOM 23 N GLU A 5 4.288 35.262 -3.399 1.00 34.06 N ANISOU 23 N GLU A 5 4300 4967 3675 885 918 1204 N ATOM 24 CA GLU A 5 3.313 34.556 -2.532 1.00 35.19 C ANISOU 24 CA GLU A 5 4449 5069 3853 876 889 1146 C ATOM 25 C GLU A 5 3.850 34.438 -1.135 1.00 33.07 C ANISOU 25 C GLU A 5 4097 4829 3640 879 889 1202 C ATOM 26 O GLU A 5 3.127 34.660 -0.151 1.00 35.87 O ANISOU 26 O GLU A 5 4434 5174 4022 838 831 1173 O ATOM 27 CB GLU A 5 3.082 33.130 -3.077 1.00 37.40 C ANISOU 27 CB GLU A 5 4806 5290 4112 921 966 1100 C ATOM 28 CG GLU A 5 1.959 32.345 -2.341 1.00 45.02 C ANISOU 28 CG GLU A 5 5792 6202 5110 903 943 1029 C ATOM 29 CD GLU A 5 2.084 30.793 -2.491 1.00 53.43 C ANISOU 29 CD GLU A 5 6916 7212 6173 955 1037 1011 C ATOM 30 OE1 GLU A 5 3.028 30.212 -1.910 1.00 61.37 O ANISOU 30 OE1 GLU A 5 7882 8229 7208 1005 1101 1076 O ATOM 31 OE2 GLU A 5 1.239 30.165 -3.175 1.00 57.68 O ANISOU 31 OE2 GLU A 5 7540 7692 6685 947 1040 932 O ATOM 0 H GLU A 5 4.589 34.794 -4.055 1.00 34.06 H new ATOM 0 HA GLU A 5 2.484 35.060 -2.525 1.00 35.19 H new ATOM 0 HB2 GLU A 5 2.860 33.186 -4.020 1.00 37.40 H new ATOM 0 HB3 GLU A 5 3.911 32.630 -3.010 1.00 37.40 H new ATOM 0 HG2 GLU A 5 1.978 32.575 -1.399 1.00 45.02 H new ATOM 0 HG3 GLU A 5 1.097 32.628 -2.685 1.00 45.02 H new ATOM 32 N HIS A 6 5.102 34.038 -0.993 1.00 34.16 N ANISOU 32 N HIS A 6 4186 4996 3799 928 954 1282 N ATOM 33 CA HIS A 6 5.736 33.961 0.379 1.00 34.75 C ANISOU 33 CA HIS A 6 4180 5097 3925 930 933 1350 C ATOM 34 C HIS A 6 5.795 35.374 1.004 1.00 34.33 C ANISOU 34 C HIS A 6 4071 5093 3879 863 842 1378 C ATOM 35 O HIS A 6 5.449 35.564 2.190 1.00 31.60 O ANISOU 35 O HIS A 6 3710 4746 3550 824 786 1377 O ATOM 36 CB HIS A 6 7.139 33.343 0.314 1.00 34.27 C ANISOU 36 CB HIS A 6 4060 5058 3902 1000 1009 1437 C ATOM 37 CG HIS A 6 7.974 33.564 1.547 1.00 36.84 C ANISOU 37 CG HIS A 6 4294 5425 4280 994 962 1523 C ATOM 38 ND1 HIS A 6 7.747 32.873 2.725 1.00 36.47 N ANISOU 38 ND1 HIS A 6 4256 5350 4252 997 934 1530 N ATOM 39 CD2 HIS A 6 8.985 34.432 1.804 1.00 33.08 C ANISOU 39 CD2 HIS A 6 3722 5009 3836 977 926 1604 C ATOM 40 CE1 HIS A 6 8.620 33.259 3.637 1.00 36.43 C ANISOU 40 CE1 HIS A 6 4171 5386 4283 987 879 1614 C ATOM 41 NE2 HIS A 6 9.375 34.202 3.116 1.00 35.56 N ANISOU 41 NE2 HIS A 6 3991 5333 4189 973 870 1659 N ATOM 0 H HIS A 6 5.615 33.806 -1.643 1.00 34.16 H new ATOM 0 HA HIS A 6 5.190 33.385 0.937 1.00 34.75 H new ATOM 0 HB2 HIS A 6 7.053 32.389 0.161 1.00 34.27 H new ATOM 0 HB3 HIS A 6 7.608 33.712 -0.451 1.00 34.27 H new ATOM 0 HD2 HIS A 6 9.345 35.057 1.217 1.00 33.08 H new ATOM 0 HE1 HIS A 6 8.689 32.922 4.501 1.00 36.43 H new ATOM 0 HE2 HIS A 6 10.011 34.612 3.525 1.00 35.56 H new ATOM 42 N MET A 7 6.229 36.377 0.232 1.00 32.72 N ANISOU 42 N MET A 7 3848 4926 3658 844 830 1404 N ATOM 43 CA MET A 7 6.389 37.719 0.820 1.00 31.43 C ANISOU 43 CA MET A 7 3634 4804 3504 780 747 1436 C ATOM 44 C MET A 7 5.028 38.274 1.287 1.00 29.98 C ANISOU 44 C MET A 7 3495 4588 3309 724 672 1356 C ATOM 45 O MET A 7 4.910 38.954 2.341 1.00 30.80 O ANISOU 45 O MET A 7 3570 4703 3427 675 610 1366 O ATOM 46 CB MET A 7 7.065 38.665 -0.211 1.00 32.68 C ANISOU 46 CB MET A 7 3777 4999 3642 768 758 1475 C ATOM 47 CG MET A 7 8.482 38.263 -0.425 1.00 34.97 C ANISOU 47 CG MET A 7 3995 5325 3966 814 835 1561 C ATOM 48 SD MET A 7 9.405 39.455 -1.455 1.00 33.94 S ANISOU 48 SD MET A 7 3834 5240 3823 785 860 1618 S ATOM 49 CE MET A 7 8.462 39.252 -2.946 1.00 35.66 C ANISOU 49 CE MET A 7 4192 5404 3954 799 902 1534 C ATOM 0 H MET A 7 6.430 36.310 -0.602 1.00 32.72 H new ATOM 0 HA MET A 7 6.961 37.659 1.601 1.00 31.43 H new ATOM 0 HB2 MET A 7 6.583 38.635 -1.052 1.00 32.68 H new ATOM 0 HB3 MET A 7 7.026 39.581 0.106 1.00 32.68 H new ATOM 0 HG2 MET A 7 8.923 38.175 0.435 1.00 34.97 H new ATOM 0 HG3 MET A 7 8.506 37.390 -0.847 1.00 34.97 H new ATOM 0 HE1 MET A 7 9.023 39.445 -3.713 1.00 35.66 H new ATOM 0 HE2 MET A 7 8.140 38.339 -3.003 1.00 35.66 H new ATOM 0 HE3 MET A 7 7.707 39.861 -2.937 1.00 35.66 H new ATOM 50 N THR A 8 4.023 38.025 0.475 1.00 29.74 N ANISOU 50 N THR A 8 3532 4513 3254 730 677 1277 N ATOM 51 CA THR A 8 2.681 38.465 0.823 1.00 28.55 C ANISOU 51 CA THR A 8 3408 4325 3113 685 613 1196 C ATOM 52 C THR A 8 2.242 37.773 2.121 1.00 27.13 C ANISOU 52 C THR A 8 3222 4120 2964 675 623 1174 C ATOM 53 O THR A 8 1.575 38.379 2.938 1.00 26.74 O ANISOU 53 O THR A 8 3167 4059 2935 627 578 1140 O ATOM 54 CB THR A 8 1.720 38.212 -0.319 1.00 26.43 C ANISOU 54 CB THR A 8 3208 4012 2823 695 607 1120 C ATOM 55 OG1 THR A 8 2.195 38.943 -1.473 1.00 28.58 O ANISOU 55 OG1 THR A 8 3503 4304 3052 697 596 1150 O ATOM 56 CG2 THR A 8 0.285 38.633 0.044 1.00 30.93 C ANISOU 56 CG2 THR A 8 3786 4538 3429 653 540 1034 C ATOM 0 H THR A 8 4.089 37.608 -0.274 1.00 29.74 H new ATOM 0 HA THR A 8 2.679 39.423 0.977 1.00 28.55 H new ATOM 0 HB THR A 8 1.689 37.262 -0.512 1.00 26.43 H new ATOM 0 HG1 THR A 8 2.818 38.515 -1.839 1.00 28.58 H new ATOM 0 HG21 THR A 8 -0.304 38.458 -0.707 1.00 30.93 H new ATOM 0 HG22 THR A 8 -0.016 38.127 0.815 1.00 30.93 H new ATOM 0 HG23 THR A 8 0.269 39.580 0.253 1.00 30.93 H new ATOM 57 N ALA A 9 2.520 36.477 2.238 1.00 27.96 N ANISOU 57 N ALA A 9 3344 4208 3072 721 689 1184 N ATOM 58 CA ALA A 9 2.087 35.717 3.420 1.00 28.11 C ANISOU 58 CA ALA A 9 3376 4194 3110 710 705 1164 C ATOM 59 C ALA A 9 2.841 36.317 4.648 1.00 28.81 C ANISOU 59 C ALA A 9 3422 4321 3204 679 667 1236 C ATOM 60 O ALA A 9 2.290 36.413 5.755 1.00 27.74 O ANISOU 60 O ALA A 9 3305 4164 3073 635 648 1211 O ATOM 61 CB ALA A 9 2.472 34.269 3.201 1.00 28.73 C ANISOU 61 CB ALA A 9 3482 4246 3188 772 782 1179 C ATOM 0 H ALA A 9 2.953 36.019 1.653 1.00 27.96 H new ATOM 0 HA ALA A 9 1.130 35.768 3.570 1.00 28.11 H new ATOM 0 HB1 ALA A 9 2.198 33.742 3.968 1.00 28.73 H new ATOM 0 HB2 ALA A 9 2.032 33.934 2.404 1.00 28.73 H new ATOM 0 HB3 ALA A 9 3.433 34.203 3.091 1.00 28.73 H new ATOM 62 N VAL A 10 4.130 36.657 4.473 1.00 29.02 N ANISOU 62 N VAL A 10 3395 4403 3230 700 658 1326 N ATOM 63 CA VAL A 10 4.891 37.289 5.569 1.00 29.28 C ANISOU 63 CA VAL A 10 3385 4473 3267 663 603 1397 C ATOM 64 C VAL A 10 4.258 38.597 6.071 1.00 30.43 C ANISOU 64 C VAL A 10 3540 4620 3403 587 537 1360 C ATOM 65 O VAL A 10 4.150 38.831 7.328 1.00 27.76 O ANISOU 65 O VAL A 10 3220 4273 3055 539 502 1365 O ATOM 66 CB VAL A 10 6.372 37.414 5.267 1.00 29.43 C ANISOU 66 CB VAL A 10 3328 4548 3305 696 604 1498 C ATOM 67 CG1 VAL A 10 7.137 38.220 6.330 1.00 29.19 C ANISOU 67 CG1 VAL A 10 3251 4558 3282 644 525 1570 C ATOM 68 CG2 VAL A 10 7.006 35.982 5.108 1.00 29.32 C ANISOU 68 CG2 VAL A 10 3306 4521 3315 778 674 1538 C ATOM 0 H VAL A 10 4.573 36.534 3.746 1.00 29.02 H new ATOM 0 HA VAL A 10 4.831 36.674 6.317 1.00 29.28 H new ATOM 0 HB VAL A 10 6.452 37.907 4.435 1.00 29.43 H new ATOM 0 HG11 VAL A 10 8.075 38.268 6.087 1.00 29.19 H new ATOM 0 HG12 VAL A 10 6.771 39.117 6.382 1.00 29.19 H new ATOM 0 HG13 VAL A 10 7.048 37.785 7.192 1.00 29.19 H new ATOM 0 HG21 VAL A 10 7.953 36.067 4.915 1.00 29.32 H new ATOM 0 HG22 VAL A 10 6.888 35.482 5.931 1.00 29.32 H new ATOM 0 HG23 VAL A 10 6.569 35.513 4.380 1.00 29.32 H new ATOM 69 N VAL A 11 3.921 39.500 5.131 1.00 28.21 N ANISOU 69 N VAL A 11 3254 4346 3119 573 517 1328 N ATOM 70 CA VAL A 11 3.127 40.647 5.516 1.00 27.07 C ANISOU 70 CA VAL A 11 3125 4185 2976 511 463 1278 C ATOM 71 C VAL A 11 1.875 40.234 6.300 1.00 26.12 C ANISOU 71 C VAL A 11 3050 4006 2867 488 480 1193 C ATOM 72 O VAL A 11 1.591 40.863 7.321 1.00 25.55 O ANISOU 72 O VAL A 11 2993 3921 2793 435 453 1179 O ATOM 73 CB VAL A 11 2.761 41.546 4.277 1.00 27.17 C ANISOU 73 CB VAL A 11 3139 4197 2987 509 437 1248 C ATOM 74 CG1 VAL A 11 1.779 42.659 4.711 1.00 26.49 C ANISOU 74 CG1 VAL A 11 3069 4078 2917 455 383 1187 C ATOM 75 CG2 VAL A 11 4.146 42.086 3.731 1.00 26.24 C ANISOU 75 CG2 VAL A 11 2976 4139 2856 514 429 1343 C ATOM 0 H VAL A 11 4.139 39.459 4.300 1.00 28.21 H new ATOM 0 HA VAL A 11 3.675 41.184 6.110 1.00 27.07 H new ATOM 0 HB VAL A 11 2.300 41.068 3.570 1.00 27.17 H new ATOM 0 HG11 VAL A 11 1.556 43.211 3.945 1.00 26.49 H new ATOM 0 HG12 VAL A 11 0.971 42.257 5.066 1.00 26.49 H new ATOM 0 HG13 VAL A 11 2.194 43.208 5.395 1.00 26.49 H new ATOM 0 HG21 VAL A 11 3.991 42.653 2.959 1.00 26.24 H new ATOM 0 HG22 VAL A 11 4.590 42.599 4.424 1.00 26.24 H new ATOM 0 HG23 VAL A 11 4.707 41.337 3.474 1.00 26.24 H new ATOM 76 N GLN A 12 1.085 39.271 5.821 1.00 25.89 N ANISOU 76 N GLN A 12 3047 3936 2852 521 528 1132 N ATOM 77 CA GLN A 12 -0.113 38.938 6.589 1.00 25.84 C ANISOU 77 CA GLN A 12 3076 3873 2870 490 552 1051 C ATOM 78 C GLN A 12 0.193 38.341 7.955 1.00 24.89 C ANISOU 78 C GLN A 12 2986 3742 2728 470 580 1082 C ATOM 79 O GLN A 12 -0.540 38.553 8.918 1.00 26.81 O ANISOU 79 O GLN A 12 3262 3949 2977 420 592 1034 O ATOM 80 CB GLN A 12 -1.050 38.022 5.809 1.00 28.10 C ANISOU 80 CB GLN A 12 3381 4114 3182 520 592 977 C ATOM 81 CG GLN A 12 -1.491 38.558 4.434 1.00 29.87 C ANISOU 81 CG GLN A 12 3593 4337 3419 536 551 940 C ATOM 82 CD GLN A 12 -2.062 37.453 3.521 1.00 40.83 C ANISOU 82 CD GLN A 12 5011 5689 4815 571 583 889 C ATOM 83 OE1 GLN A 12 -1.379 36.492 3.170 1.00 48.02 O ANISOU 83 OE1 GLN A 12 5944 6608 5695 613 630 927 O ATOM 84 NE2 GLN A 12 -3.339 37.544 3.223 1.00 39.90 N ANISOU 84 NE2 GLN A 12 4892 5523 4745 551 559 800 N ATOM 0 H GLN A 12 1.213 38.823 5.098 1.00 25.89 H new ATOM 0 HA GLN A 12 -0.562 39.784 6.743 1.00 25.84 H new ATOM 0 HB2 GLN A 12 -0.612 37.166 5.682 1.00 28.10 H new ATOM 0 HB3 GLN A 12 -1.841 37.858 6.346 1.00 28.10 H new ATOM 0 HG2 GLN A 12 -2.162 39.248 4.559 1.00 29.87 H new ATOM 0 HG3 GLN A 12 -0.733 38.976 3.995 1.00 29.87 H new ATOM 0 HE21 GLN A 12 -3.793 38.227 3.481 1.00 39.90 H new ATOM 0 HE22 GLN A 12 -3.720 36.920 2.770 1.00 39.90 H new ATOM 85 N ARG A 13 1.238 37.529 8.067 1.00 26.75 N ANISOU 85 N ARG A 13 3220 4004 2942 509 595 1161 N ATOM 86 CA ARG A 13 1.645 37.014 9.400 1.00 27.19 C ANISOU 86 CA ARG A 13 3313 4048 2969 489 600 1206 C ATOM 87 C ARG A 13 2.085 38.131 10.381 1.00 27.71 C ANISOU 87 C ARG A 13 3382 4138 3006 426 535 1244 C ATOM 88 O ARG A 13 1.778 38.075 11.575 1.00 26.44 O ANISOU 88 O ARG A 13 3284 3945 2815 377 540 1232 O ATOM 89 CB ARG A 13 2.849 36.067 9.249 1.00 27.48 C ANISOU 89 CB ARG A 13 3329 4110 3000 553 609 1298 C ATOM 90 CG ARG A 13 2.528 34.866 8.563 1.00 31.19 C ANISOU 90 CG ARG A 13 3818 4545 3486 609 677 1267 C ATOM 91 CD ARG A 13 3.801 33.921 8.447 1.00 31.62 C ANISOU 91 CD ARG A 13 3848 4618 3547 683 693 1363 C ATOM 92 NE ARG A 13 3.578 32.995 7.365 1.00 33.43 N ANISOU 92 NE ARG A 13 4088 4820 3793 744 762 1328 N ATOM 93 CZ ARG A 13 4.561 32.386 6.697 1.00 34.94 C ANISOU 93 CZ ARG A 13 4246 5029 4002 818 795 1388 C ATOM 94 NH1 ARG A 13 5.840 32.555 7.024 1.00 31.49 N ANISOU 94 NH1 ARG A 13 3744 4637 3582 844 763 1489 N ATOM 95 NH2 ARG A 13 4.219 31.629 5.672 1.00 34.61 N ANISOU 95 NH2 ARG A 13 4233 4952 3963 863 862 1340 N ATOM 0 H ARG A 13 1.723 37.262 7.409 1.00 26.75 H new ATOM 0 HA ARG A 13 0.862 36.567 9.758 1.00 27.19 H new ATOM 0 HB2 ARG A 13 3.558 36.527 8.772 1.00 27.48 H new ATOM 0 HB3 ARG A 13 3.195 35.849 10.129 1.00 27.48 H new ATOM 0 HG2 ARG A 13 1.817 34.401 9.032 1.00 31.19 H new ATOM 0 HG3 ARG A 13 2.194 35.075 7.677 1.00 31.19 H new ATOM 0 HD2 ARG A 13 4.599 34.447 8.283 1.00 31.62 H new ATOM 0 HD3 ARG A 13 3.943 33.442 9.278 1.00 31.62 H new ATOM 0 HE ARG A 13 2.766 32.825 7.137 1.00 33.43 H new ATOM 0 HH11 ARG A 13 6.052 33.068 7.681 1.00 31.49 H new ATOM 0 HH12 ARG A 13 6.455 32.151 6.578 1.00 31.49 H new ATOM 0 HH21 ARG A 13 3.390 31.544 5.458 1.00 34.61 H new ATOM 0 HH22 ARG A 13 4.825 31.221 5.218 1.00 34.61 H new ATOM 96 N TYR A 14 2.768 39.153 9.819 1.00 26.04 N ANISOU 96 N TYR A 14 3114 3980 2801 423 479 1286 N ATOM 97 CA TYR A 14 3.195 40.335 10.537 1.00 26.07 C ANISOU 97 CA TYR A 14 3117 4006 2782 359 411 1318 C ATOM 98 C TYR A 14 2.039 41.137 11.075 1.00 27.32 C ANISOU 98 C TYR A 14 3324 4118 2938 299 417 1228 C ATOM 99 O TYR A 14 2.018 41.466 12.294 1.00 27.16 O ANISOU 99 O TYR A 14 3363 4078 2879 238 400 1230 O ATOM 100 CB TYR A 14 4.053 41.207 9.636 1.00 27.96 C ANISOU 100 CB TYR A 14 3283 4303 3036 369 365 1372 C ATOM 101 CG TYR A 14 4.549 42.492 10.246 1.00 29.62 C ANISOU 101 CG TYR A 14 3490 4536 3228 299 290 1406 C ATOM 102 CD1 TYR A 14 5.633 42.515 11.145 1.00 29.12 C ANISOU 102 CD1 TYR A 14 3418 4504 3142 270 231 1492 C ATOM 103 CD2 TYR A 14 3.949 43.718 9.892 1.00 30.07 C ANISOU 103 CD2 TYR A 14 3553 4581 3294 262 269 1353 C ATOM 104 CE1 TYR A 14 6.084 43.686 11.692 1.00 31.87 C ANISOU 104 CE1 TYR A 14 3768 4869 3470 198 156 1521 C ATOM 105 CE2 TYR A 14 4.379 44.916 10.443 1.00 31.52 C ANISOU 105 CE2 TYR A 14 3741 4776 3458 194 203 1380 C ATOM 106 CZ TYR A 14 5.487 44.918 11.297 1.00 35.77 C ANISOU 106 CZ TYR A 14 4273 5349 3970 160 147 1465 C ATOM 107 OH TYR A 14 5.918 46.111 11.860 1.00 33.22 O ANISOU 107 OH TYR A 14 3963 5033 3625 83 75 1489 O ATOM 0 H TYR A 14 2.992 39.161 8.989 1.00 26.04 H new ATOM 0 HA TYR A 14 3.713 40.033 11.299 1.00 26.07 H new ATOM 0 HB2 TYR A 14 4.820 40.688 9.348 1.00 27.96 H new ATOM 0 HB3 TYR A 14 3.541 41.423 8.841 1.00 27.96 H new ATOM 0 HD1 TYR A 14 6.052 41.716 11.372 1.00 29.12 H new ATOM 0 HD2 TYR A 14 3.251 43.723 9.277 1.00 30.07 H new ATOM 0 HE1 TYR A 14 6.774 43.678 12.316 1.00 31.87 H new ATOM 0 HE2 TYR A 14 3.935 45.710 10.247 1.00 31.52 H new ATOM 0 HH TYR A 14 5.365 46.719 11.686 1.00 33.22 H new ATOM 108 N VAL A 15 1.067 41.439 10.183 1.00 27.35 N ANISOU 108 N VAL A 15 3309 4098 2984 314 441 1150 N ATOM 109 CA VAL A 15 -0.132 42.094 10.629 1.00 27.54 C ANISOU 109 CA VAL A 15 3366 4069 3031 269 459 1058 C ATOM 110 C VAL A 15 -0.853 41.285 11.726 1.00 26.91 C ANISOU 110 C VAL A 15 3351 3933 2939 242 528 1010 C ATOM 111 O VAL A 15 -1.273 41.880 12.751 1.00 27.98 O ANISOU 111 O VAL A 15 3541 4034 3058 181 541 974 O ATOM 112 CB VAL A 15 -1.071 42.520 9.417 1.00 27.06 C ANISOU 112 CB VAL A 15 3263 3988 3031 297 457 986 C ATOM 113 CG1 VAL A 15 -2.521 42.919 9.869 1.00 29.26 C ANISOU 113 CG1 VAL A 15 3557 4197 3364 264 492 877 C ATOM 114 CG2 VAL A 15 -0.380 43.621 8.603 1.00 27.49 C ANISOU 114 CG2 VAL A 15 3279 4085 3080 300 386 1035 C ATOM 0 H VAL A 15 1.101 41.269 9.341 1.00 27.35 H new ATOM 0 HA VAL A 15 0.129 42.928 11.051 1.00 27.54 H new ATOM 0 HB VAL A 15 -1.200 41.746 8.847 1.00 27.06 H new ATOM 0 HG11 VAL A 15 -3.045 43.168 9.092 1.00 29.26 H new ATOM 0 HG12 VAL A 15 -2.940 42.166 10.314 1.00 29.26 H new ATOM 0 HG13 VAL A 15 -2.474 43.670 10.481 1.00 29.26 H new ATOM 0 HG21 VAL A 15 -0.950 43.883 7.863 1.00 27.49 H new ATOM 0 HG22 VAL A 15 -0.216 44.389 9.172 1.00 27.49 H new ATOM 0 HG23 VAL A 15 0.463 43.288 8.258 1.00 27.49 H new ATOM 115 N ALA A 16 -1.070 39.983 11.526 1.00 26.60 N ANISOU 115 N ALA A 16 3321 3877 2909 281 582 1001 N ATOM 116 CA ALA A 16 -1.781 39.179 12.520 1.00 27.35 C ANISOU 116 CA ALA A 16 3486 3913 2993 251 657 955 C ATOM 117 C ALA A 16 -0.995 39.206 13.885 1.00 28.85 C ANISOU 117 C ALA A 16 3753 4106 3101 203 636 1022 C ATOM 118 O ALA A 16 -1.598 39.294 14.968 1.00 29.51 O ANISOU 118 O ALA A 16 3917 4139 3157 144 683 978 O ATOM 119 CB ALA A 16 -1.976 37.783 11.973 1.00 27.96 C ANISOU 119 CB ALA A 16 3561 3974 3091 302 708 947 C ATOM 0 H ALA A 16 -0.816 39.550 10.828 1.00 26.60 H new ATOM 0 HA ALA A 16 -2.661 39.546 12.700 1.00 27.35 H new ATOM 0 HB1 ALA A 16 -2.447 37.242 12.626 1.00 27.96 H new ATOM 0 HB2 ALA A 16 -2.495 37.826 11.154 1.00 27.96 H new ATOM 0 HB3 ALA A 16 -1.111 37.384 11.787 1.00 27.96 H new ATOM 120 N ALA A 17 0.334 39.161 13.831 1.00 28.02 N ANISOU 120 N ALA A 17 3628 4059 2960 226 565 1127 N ATOM 121 CA ALA A 17 1.164 39.054 15.078 1.00 30.90 C ANISOU 121 CA ALA A 17 4065 4427 3249 186 522 1203 C ATOM 122 C ALA A 17 1.130 40.375 15.883 1.00 33.53 C ANISOU 122 C ALA A 17 4443 4754 3542 105 479 1188 C ATOM 123 O ALA A 17 0.988 40.361 17.128 1.00 33.73 O ANISOU 123 O ALA A 17 4577 4738 3499 42 490 1183 O ATOM 124 CB ALA A 17 2.592 38.548 14.795 1.00 29.27 C ANISOU 124 CB ALA A 17 3807 4278 3036 238 454 1321 C ATOM 0 H ALA A 17 0.788 39.189 13.101 1.00 28.02 H new ATOM 0 HA ALA A 17 0.763 38.374 15.641 1.00 30.90 H new ATOM 0 HB1 ALA A 17 3.088 38.496 15.627 1.00 29.27 H new ATOM 0 HB2 ALA A 17 2.549 37.668 14.389 1.00 29.27 H new ATOM 0 HB3 ALA A 17 3.039 39.161 14.191 1.00 29.27 H new ATOM 125 N LEU A 18 1.194 41.522 15.198 1.00 33.33 N ANISOU 125 N LEU A 18 4351 4760 3552 101 437 1175 N ATOM 126 CA LEU A 18 0.810 42.794 15.844 1.00 34.93 C ANISOU 126 CA LEU A 18 4603 4937 3733 27 423 1130 C ATOM 127 C LEU A 18 -0.548 42.801 16.511 1.00 38.12 C ANISOU 127 C LEU A 18 5081 5261 4143 -12 522 1020 C ATOM 128 O LEU A 18 -0.638 43.130 17.702 1.00 39.99 O ANISOU 128 O LEU A 18 5424 5459 4313 -83 535 1007 O ATOM 129 CB LEU A 18 0.869 43.938 14.861 1.00 35.76 C ANISOU 129 CB LEU A 18 4626 5071 3889 39 378 1120 C ATOM 130 CG LEU A 18 2.253 44.316 14.538 1.00 29.50 C ANISOU 130 CG LEU A 18 3780 4349 3079 43 283 1225 C ATOM 131 CD1 LEU A 18 2.112 45.294 13.261 1.00 41.25 C ANISOU 131 CD1 LEU A 18 5188 5858 4627 67 262 1204 C ATOM 132 CD2 LEU A 18 2.978 45.010 15.656 1.00 33.98 C ANISOU 132 CD2 LEU A 18 4411 4921 3579 -36 211 1273 C ATOM 0 H LEU A 18 1.449 41.590 14.380 1.00 33.33 H new ATOM 0 HA LEU A 18 1.464 42.902 16.552 1.00 34.93 H new ATOM 0 HB2 LEU A 18 0.404 43.688 14.047 1.00 35.76 H new ATOM 0 HB3 LEU A 18 0.403 44.705 15.230 1.00 35.76 H new ATOM 0 HG LEU A 18 2.787 43.524 14.369 1.00 29.50 H new ATOM 0 HD11 LEU A 18 2.992 45.591 12.982 1.00 41.25 H new ATOM 0 HD12 LEU A 18 1.687 44.816 12.532 1.00 41.25 H new ATOM 0 HD13 LEU A 18 1.572 46.063 13.500 1.00 41.25 H new ATOM 0 HD21 LEU A 18 3.879 45.228 15.371 1.00 33.98 H new ATOM 0 HD22 LEU A 18 2.508 45.825 15.890 1.00 33.98 H new ATOM 0 HD23 LEU A 18 3.016 44.426 16.429 1.00 33.98 H new ATOM 133 N ASN A 19 -1.611 42.413 15.801 1.00 38.07 N ANISOU 133 N ASN A 19 5026 5224 4214 27 596 941 N ATOM 134 CA ASN A 19 -2.917 42.227 16.474 1.00 40.64 C ANISOU 134 CA ASN A 19 5409 5470 4562 -9 707 837 C ATOM 135 C ASN A 19 -2.908 41.283 17.678 1.00 41.89 C ANISOU 135 C ASN A 19 5686 5589 4642 -50 767 850 C ATOM 136 O ASN A 19 -3.675 41.465 18.685 1.00 42.12 O ANISOU 136 O ASN A 19 5807 5550 4647 -114 852 782 O ATOM 137 CB ASN A 19 -3.971 41.662 15.510 1.00 39.96 C ANISOU 137 CB ASN A 19 5243 5361 4579 41 767 762 C ATOM 138 CG ASN A 19 -4.609 42.682 14.688 1.00 39.43 C ANISOU 138 CG ASN A 19 5095 5288 4598 58 745 702 C ATOM 139 OD1 ASN A 19 -5.251 43.604 15.199 1.00 35.79 O ANISOU 139 OD1 ASN A 19 4654 4782 4163 18 776 639 O ATOM 140 ND2 ASN A 19 -4.513 42.503 13.352 1.00 40.61 N ANISOU 140 ND2 ASN A 19 5157 5475 4798 122 696 717 N ATOM 0 H ASN A 19 -1.607 42.255 14.956 1.00 38.07 H new ATOM 0 HA ASN A 19 -3.127 43.123 16.782 1.00 40.64 H new ATOM 0 HB2 ASN A 19 -3.552 41.006 14.932 1.00 39.96 H new ATOM 0 HB3 ASN A 19 -4.651 41.196 16.022 1.00 39.96 H new ATOM 0 HD21 ASN A 19 -4.910 43.046 12.816 1.00 40.61 H new ATOM 0 HD22 ASN A 19 -4.055 41.847 13.038 1.00 40.61 H new ATOM 141 N ALA A 20 -2.178 40.178 17.549 1.00 39.83 N ANISOU 141 N ALA A 20 5428 5357 4349 -11 741 927 N ATOM 142 CA ALA A 20 -2.132 39.216 18.628 1.00 40.01 C ANISOU 142 CA ALA A 20 5570 5337 4296 -44 788 949 C ATOM 143 C ALA A 20 -1.285 39.687 19.821 1.00 40.61 C ANISOU 143 C ALA A 20 5759 5416 4257 -109 719 1016 C ATOM 144 O ALA A 20 -1.440 39.132 20.912 1.00 43.55 O ANISOU 144 O ALA A 20 6264 5735 4550 -159 765 1018 O ATOM 145 CB ALA A 20 -1.634 37.852 18.108 1.00 39.64 C ANISOU 145 CB ALA A 20 5495 5310 4258 25 780 1011 C ATOM 0 H ALA A 20 -1.712 39.974 16.855 1.00 39.83 H new ATOM 0 HA ALA A 20 -3.039 39.122 18.959 1.00 40.01 H new ATOM 0 HB1 ALA A 20 -1.608 37.216 18.840 1.00 39.64 H new ATOM 0 HB2 ALA A 20 -2.237 37.528 17.421 1.00 39.64 H new ATOM 0 HB3 ALA A 20 -0.744 37.953 17.736 1.00 39.64 H new ATOM 146 N GLY A 21 -0.407 40.660 19.614 1.00 38.13 N ANISOU 146 N GLY A 21 5399 5158 3931 -115 609 1071 N ATOM 147 CA GLY A 21 0.684 41.010 20.562 1.00 40.40 C ANISOU 147 CA GLY A 21 5770 5463 4116 -168 504 1160 C ATOM 148 C GLY A 21 1.723 39.897 20.682 1.00 39.78 C ANISOU 148 C GLY A 21 5695 5416 4005 -126 435 1273 C ATOM 149 O GLY A 21 2.249 39.640 21.745 1.00 40.53 O ANISOU 149 O GLY A 21 5904 5490 4004 -173 383 1331 O ATOM 0 H GLY A 21 -0.417 41.153 18.909 1.00 38.13 H new ATOM 0 HA2 GLY A 21 1.118 41.825 20.266 1.00 40.40 H new ATOM 0 HA3 GLY A 21 0.305 41.192 21.436 1.00 40.40 H new ATOM 150 N ASP A 22 2.020 39.246 19.572 1.00 37.46 N ANISOU 150 N ASP A 22 5278 5165 3790 -37 432 1304 N ATOM 151 CA ASP A 22 2.827 38.011 19.540 1.00 36.41 C ANISOU 151 CA ASP A 22 5136 5046 3652 23 397 1396 C ATOM 152 C ASP A 22 4.253 38.405 19.134 1.00 37.42 C ANISOU 152 C ASP A 22 5161 5254 3803 54 266 1505 C ATOM 153 O ASP A 22 4.645 38.360 17.929 1.00 35.83 O ANISOU 153 O ASP A 22 4825 5105 3685 127 262 1525 O ATOM 154 CB ASP A 22 2.158 37.045 18.541 1.00 34.94 C ANISOU 154 CB ASP A 22 4886 4846 3544 100 495 1347 C ATOM 155 CG ASP A 22 2.926 35.755 18.303 1.00 33.19 C ANISOU 155 CG ASP A 22 4643 4633 3336 177 476 1432 C ATOM 156 OD1 ASP A 22 3.877 35.459 19.016 1.00 34.52 O ANISOU 156 OD1 ASP A 22 4852 4808 3455 174 393 1528 O ATOM 157 OD2 ASP A 22 2.601 35.063 17.323 1.00 31.08 O ANISOU 157 OD2 ASP A 22 4311 4364 3134 244 540 1402 O ATOM 0 H ASP A 22 1.759 39.505 18.794 1.00 37.46 H new ATOM 0 HA ASP A 22 2.876 37.561 20.398 1.00 36.41 H new ATOM 0 HB2 ASP A 22 1.271 36.825 18.866 1.00 34.94 H new ATOM 0 HB3 ASP A 22 2.044 37.502 17.693 1.00 34.94 H new ATOM 158 N LEU A 23 5.014 38.869 20.129 1.00 38.10 N ANISOU 158 N LEU A 23 5313 5347 3816 -9 160 1572 N ATOM 159 CA LEU A 23 6.372 39.311 19.814 1.00 38.67 C ANISOU 159 CA LEU A 23 5277 5493 3921 9 31 1675 C ATOM 160 C LEU A 23 7.206 38.182 19.227 1.00 38.71 C ANISOU 160 C LEU A 23 5187 5530 3992 109 12 1762 C ATOM 161 O LEU A 23 7.997 38.445 18.301 1.00 35.74 O ANISOU 161 O LEU A 23 4666 5217 3695 159 -24 1810 O ATOM 162 CB LEU A 23 7.129 39.805 21.063 1.00 41.95 C ANISOU 162 CB LEU A 23 5786 5906 4247 -77 -100 1744 C ATOM 163 CG LEU A 23 6.732 41.173 21.577 1.00 43.75 C ANISOU 163 CG LEU A 23 6087 6119 4418 -179 -116 1683 C ATOM 164 CD1 LEU A 23 7.582 41.379 22.794 1.00 45.76 C ANISOU 164 CD1 LEU A 23 6443 6366 4577 -257 -255 1764 C ATOM 165 CD2 LEU A 23 7.054 42.135 20.511 1.00 44.12 C ANISOU 165 CD2 LEU A 23 5987 6226 4549 -161 -137 1679 C ATOM 0 H LEU A 23 4.778 38.934 20.953 1.00 38.10 H new ATOM 0 HA LEU A 23 6.262 40.033 19.176 1.00 38.67 H new ATOM 0 HB2 LEU A 23 6.998 39.160 21.776 1.00 41.95 H new ATOM 0 HB3 LEU A 23 8.078 39.817 20.862 1.00 41.95 H new ATOM 0 HG LEU A 23 5.794 41.273 21.802 1.00 43.75 H new ATOM 0 HD11 LEU A 23 7.383 42.244 23.185 1.00 45.76 H new ATOM 0 HD12 LEU A 23 7.395 40.681 23.442 1.00 45.76 H new ATOM 0 HD13 LEU A 23 8.519 41.345 22.544 1.00 45.76 H new ATOM 0 HD21 LEU A 23 6.815 43.030 20.799 1.00 44.12 H new ATOM 0 HD22 LEU A 23 8.004 42.101 20.320 1.00 44.12 H new ATOM 0 HD23 LEU A 23 6.556 41.910 19.710 1.00 44.12 H new ATOM 166 N ASP A 24 7.112 36.949 19.780 1.00 38.56 N ANISOU 166 N ASP A 24 5250 5461 3940 138 36 1788 N ATOM 167 CA ASP A 24 7.917 35.871 19.142 1.00 37.86 C ANISOU 167 CA ASP A 24 5063 5394 3927 245 25 1868 C ATOM 168 C ASP A 24 7.560 35.785 17.666 1.00 36.62 C ANISOU 168 C ASP A 24 4787 5265 3861 319 125 1812 C ATOM 169 O ASP A 24 8.410 35.629 16.815 1.00 32.84 O ANISOU 169 O ASP A 24 4180 4836 3461 390 106 1869 O ATOM 170 CB ASP A 24 7.680 34.499 19.747 1.00 38.59 C ANISOU 170 CB ASP A 24 5263 5418 3982 277 62 1888 C ATOM 171 CG ASP A 24 8.398 34.284 21.067 1.00 40.96 C ANISOU 171 CG ASP A 24 5666 5694 4203 234 -64 1984 C ATOM 172 OD1 ASP A 24 9.171 35.128 21.544 1.00 38.72 O ANISOU 172 OD1 ASP A 24 5365 5449 3897 181 -192 2042 O ATOM 173 OD2 ASP A 24 8.116 33.227 21.661 1.00 41.18 O ANISOU 173 OD2 ASP A 24 5810 5654 4184 247 -34 1997 O ATOM 0 H ASP A 24 6.635 36.727 20.461 1.00 38.56 H new ATOM 0 HA ASP A 24 8.847 36.107 19.285 1.00 37.86 H new ATOM 0 HB2 ASP A 24 6.728 34.373 19.881 1.00 38.59 H new ATOM 0 HB3 ASP A 24 7.969 33.821 19.116 1.00 38.59 H new ATOM 174 N GLY A 25 6.266 35.833 17.384 1.00 34.62 N ANISOU 174 N GLY A 25 4584 4972 3598 300 234 1697 N ATOM 175 CA GLY A 25 5.830 35.751 16.010 1.00 35.80 C ANISOU 175 CA GLY A 25 4641 5139 3821 360 316 1639 C ATOM 176 C GLY A 25 6.305 36.830 15.081 1.00 34.52 C ANISOU 176 C GLY A 25 4362 5046 3708 365 280 1647 C ATOM 177 O GLY A 25 6.608 36.529 13.952 1.00 36.37 O ANISOU 177 O GLY A 25 4506 5309 4003 436 315 1657 O ATOM 0 H GLY A 25 5.637 35.911 17.966 1.00 34.62 H new ATOM 0 HA2 GLY A 25 6.118 34.897 15.652 1.00 35.80 H new ATOM 0 HA3 GLY A 25 4.860 35.750 16.001 1.00 35.80 H new ATOM 178 N ILE A 26 6.321 38.076 15.534 1.00 35.20 N ANISOU 178 N ILE A 26 4461 5150 3762 287 220 1638 N ATOM 179 CA ILE A 26 6.847 39.214 14.725 1.00 34.81 C ANISOU 179 CA ILE A 26 4309 5162 3755 280 177 1654 C ATOM 180 C ILE A 26 8.357 39.008 14.519 1.00 34.83 C ANISOU 180 C ILE A 26 4208 5224 3803 321 103 1775 C ATOM 181 O ILE A 26 8.894 38.965 13.396 1.00 32.65 O ANISOU 181 O ILE A 26 3824 4990 3593 382 129 1802 O ATOM 182 CB ILE A 26 6.617 40.569 15.468 1.00 35.07 C ANISOU 182 CB ILE A 26 4397 5191 3738 178 119 1625 C ATOM 183 CG1 ILE A 26 5.120 40.834 15.701 1.00 34.21 C ANISOU 183 CG1 ILE A 26 4378 5018 3602 139 201 1503 C ATOM 184 CG2 ILE A 26 7.339 41.808 14.710 1.00 34.07 C ANISOU 184 CG2 ILE A 26 4166 5126 3652 160 60 1659 C ATOM 185 CD1 ILE A 26 4.868 41.814 16.774 1.00 35.51 C ANISOU 185 CD1 ILE A 26 4636 5155 3702 42 163 1476 C ATOM 0 H ILE A 26 6.033 38.303 16.312 1.00 35.20 H new ATOM 0 HA ILE A 26 6.383 39.242 13.874 1.00 34.81 H new ATOM 0 HB ILE A 26 7.036 40.493 16.339 1.00 35.07 H new ATOM 0 HG12 ILE A 26 4.721 41.155 14.877 1.00 34.21 H new ATOM 0 HG13 ILE A 26 4.680 39.999 15.923 1.00 34.21 H new ATOM 0 HG21 ILE A 26 7.173 42.628 15.200 1.00 34.07 H new ATOM 0 HG22 ILE A 26 8.294 41.647 14.664 1.00 34.07 H new ATOM 0 HG23 ILE A 26 6.982 41.891 13.812 1.00 34.07 H new ATOM 0 HD11 ILE A 26 3.912 41.942 16.877 1.00 35.51 H new ATOM 0 HD12 ILE A 26 5.242 41.486 17.607 1.00 35.51 H new ATOM 0 HD13 ILE A 26 5.284 42.660 16.545 1.00 35.51 H new ATOM 186 N VAL A 27 9.054 38.812 15.644 1.00 35.26 N ANISOU 186 N VAL A 27 4299 5275 3822 290 12 1851 N ATOM 187 CA VAL A 27 10.491 38.808 15.577 1.00 36.03 C ANISOU 187 CA VAL A 27 4285 5428 3975 316 -78 1967 C ATOM 188 C VAL A 27 10.993 37.654 14.691 1.00 34.85 C ANISOU 188 C VAL A 27 4044 5290 3908 433 -14 2009 C ATOM 189 O VAL A 27 11.995 37.779 13.972 1.00 35.92 O ANISOU 189 O VAL A 27 4044 5478 4124 477 -28 2074 O ATOM 190 CB VAL A 27 11.082 38.811 17.023 1.00 37.30 C ANISOU 190 CB VAL A 27 4517 5576 4078 254 -208 2041 C ATOM 191 CG1 VAL A 27 12.547 38.613 16.975 1.00 40.55 C ANISOU 191 CG1 VAL A 27 4800 6038 4568 292 -306 2165 C ATOM 192 CG2 VAL A 27 10.751 40.152 17.701 1.00 37.64 C ANISOU 192 CG2 VAL A 27 4638 5616 4048 135 -267 1999 C ATOM 0 H VAL A 27 8.716 38.685 16.424 1.00 35.26 H new ATOM 0 HA VAL A 27 10.810 39.617 15.147 1.00 36.03 H new ATOM 0 HB VAL A 27 10.690 38.085 17.534 1.00 37.30 H new ATOM 0 HG11 VAL A 27 12.904 38.616 17.877 1.00 40.55 H new ATOM 0 HG12 VAL A 27 12.745 37.763 16.553 1.00 40.55 H new ATOM 0 HG13 VAL A 27 12.954 39.330 16.464 1.00 40.55 H new ATOM 0 HG21 VAL A 27 11.116 40.159 18.600 1.00 37.64 H new ATOM 0 HG22 VAL A 27 11.140 40.878 17.189 1.00 37.64 H new ATOM 0 HG23 VAL A 27 9.788 40.265 17.742 1.00 37.64 H new ATOM 193 N ALA A 28 10.283 36.542 14.711 1.00 35.23 N ANISOU 193 N ALA A 28 4166 5283 3938 482 66 1967 N ATOM 194 CA ALA A 28 10.678 35.380 13.905 1.00 35.49 C ANISOU 194 CA ALA A 28 4132 5310 4040 594 137 1998 C ATOM 195 C ALA A 28 10.679 35.645 12.387 1.00 36.63 C ANISOU 195 C ALA A 28 4183 5491 4244 642 224 1961 C ATOM 196 O ALA A 28 11.257 34.828 11.619 1.00 36.59 O ANISOU 196 O ALA A 28 4107 5491 4306 735 282 1997 O ATOM 197 CB ALA A 28 9.834 34.212 14.191 1.00 36.26 C ANISOU 197 CB ALA A 28 4340 5336 4103 625 210 1951 C ATOM 0 H ALA A 28 9.570 36.430 15.179 1.00 35.23 H new ATOM 0 HA ALA A 28 11.594 35.197 14.167 1.00 35.49 H new ATOM 0 HB1 ALA A 28 10.120 33.464 13.644 1.00 36.26 H new ATOM 0 HB2 ALA A 28 9.915 33.976 15.128 1.00 36.26 H new ATOM 0 HB3 ALA A 28 8.909 34.424 13.990 1.00 36.26 H new ATOM 198 N LEU A 29 10.016 36.732 11.976 1.00 34.75 N ANISOU 198 N LEU A 29 3958 5268 3978 582 236 1889 N ATOM 199 CA LEU A 29 9.936 37.051 10.519 1.00 35.48 C ANISOU 199 CA LEU A 29 3985 5387 4108 619 312 1852 C ATOM 200 C LEU A 29 11.205 37.645 10.009 1.00 36.35 C ANISOU 200 C LEU A 29 3968 5563 4281 629 278 1936 C ATOM 201 O LEU A 29 11.433 37.655 8.796 1.00 36.80 O ANISOU 201 O LEU A 29 3967 5640 4375 675 352 1929 O ATOM 202 CB LEU A 29 8.798 38.039 10.237 1.00 33.73 C ANISOU 202 CB LEU A 29 3820 5153 3842 555 325 1753 C ATOM 203 CG LEU A 29 7.458 37.474 10.684 1.00 35.40 C ANISOU 203 CG LEU A 29 4143 5297 4009 541 371 1662 C ATOM 204 CD1 LEU A 29 6.320 38.502 10.460 1.00 32.17 C ANISOU 204 CD1 LEU A 29 3775 4872 3577 481 378 1565 C ATOM 205 CD2 LEU A 29 7.212 36.210 9.930 1.00 34.60 C ANISOU 205 CD2 LEU A 29 4049 5165 3932 624 462 1638 C ATOM 0 H LEU A 29 9.615 37.288 12.495 1.00 34.75 H new ATOM 0 HA LEU A 29 9.771 36.211 10.063 1.00 35.48 H new ATOM 0 HB2 LEU A 29 8.970 38.875 10.698 1.00 33.73 H new ATOM 0 HB3 LEU A 29 8.768 38.239 9.288 1.00 33.73 H new ATOM 0 HG LEU A 29 7.476 37.285 11.635 1.00 35.40 H new ATOM 0 HD11 LEU A 29 5.477 38.121 10.752 1.00 32.17 H new ATOM 0 HD12 LEU A 29 6.505 39.306 10.971 1.00 32.17 H new ATOM 0 HD13 LEU A 29 6.265 38.724 9.517 1.00 32.17 H new ATOM 0 HD21 LEU A 29 6.361 35.832 10.200 1.00 34.60 H new ATOM 0 HD22 LEU A 29 7.194 36.399 8.979 1.00 34.60 H new ATOM 0 HD23 LEU A 29 7.921 35.576 10.120 1.00 34.60 H new ATOM 206 N PHE A 30 12.012 38.141 10.944 1.00 36.75 N ANISOU 206 N PHE A 30 3982 5643 4340 579 169 2012 N ATOM 207 CA PHE A 30 13.225 38.908 10.685 1.00 37.53 C ANISOU 207 CA PHE A 30 3953 5805 4503 561 115 2094 C ATOM 208 C PHE A 30 14.544 38.109 10.721 1.00 40.21 C ANISOU 208 C PHE A 30 4171 6168 4938 635 97 2203 C ATOM 209 O PHE A 30 14.705 37.172 11.572 1.00 39.83 O ANISOU 209 O PHE A 30 4154 6089 4892 668 54 2244 O ATOM 210 CB PHE A 30 13.287 40.003 11.730 1.00 37.80 C ANISOU 210 CB PHE A 30 4021 5851 4491 451 -9 2108 C ATOM 211 CG PHE A 30 12.287 41.108 11.512 1.00 39.07 C ANISOU 211 CG PHE A 30 4258 5999 4589 379 6 2017 C ATOM 212 CD1 PHE A 30 12.621 42.231 10.700 1.00 35.94 C ANISOU 212 CD1 PHE A 30 3796 5643 4219 344 8 2021 C ATOM 213 CD2 PHE A 30 11.020 41.053 12.106 1.00 35.95 C ANISOU 213 CD2 PHE A 30 3997 5547 4116 346 23 1928 C ATOM 214 CE1 PHE A 30 11.710 43.264 10.530 1.00 33.70 C ANISOU 214 CE1 PHE A 30 3583 5339 3884 283 12 1941 C ATOM 215 CE2 PHE A 30 10.091 42.105 11.932 1.00 35.70 C ANISOU 215 CE2 PHE A 30 4025 5497 4043 286 35 1843 C ATOM 216 CZ PHE A 30 10.446 43.197 11.114 1.00 35.42 C ANISOU 216 CZ PHE A 30 3923 5499 4034 260 26 1852 C ATOM 0 H PHE A 30 11.859 38.034 11.784 1.00 36.75 H new ATOM 0 HA PHE A 30 13.159 39.236 9.775 1.00 37.53 H new ATOM 0 HB2 PHE A 30 13.139 39.612 12.605 1.00 37.80 H new ATOM 0 HB3 PHE A 30 14.180 40.382 11.736 1.00 37.80 H new ATOM 0 HD1 PHE A 30 13.451 42.271 10.283 1.00 35.94 H new ATOM 0 HD2 PHE A 30 10.786 40.315 12.622 1.00 35.95 H new ATOM 0 HE1 PHE A 30 11.945 44.007 10.022 1.00 33.70 H new ATOM 0 HE2 PHE A 30 9.261 42.077 12.350 1.00 35.70 H new ATOM 0 HZ PHE A 30 9.832 43.879 10.963 1.00 35.42 H new ATOM 217 N ALA A 31 15.480 38.478 9.834 1.00 40.37 N ANISOU 217 N ALA A 31 4058 6239 5043 658 130 2252 N ATOM 218 CA ALA A 31 16.835 37.856 9.805 1.00 42.78 C ANISOU 218 CA ALA A 31 4216 6571 5469 727 118 2359 C ATOM 219 C ALA A 31 17.554 38.206 11.114 1.00 43.52 C ANISOU 219 C ALA A 31 4272 6683 5579 665 -53 2444 C ATOM 220 O ALA A 31 17.156 39.166 11.778 1.00 40.99 O ANISOU 220 O ALA A 31 4024 6367 5182 560 -142 2419 O ATOM 221 CB ALA A 31 17.671 38.354 8.548 1.00 42.77 C ANISOU 221 CB ALA A 31 4075 6619 5555 749 205 2388 C ATOM 0 H ALA A 31 15.359 39.086 9.238 1.00 40.37 H new ATOM 0 HA ALA A 31 16.749 36.893 9.723 1.00 42.78 H new ATOM 0 HB1 ALA A 31 18.546 37.935 8.554 1.00 42.77 H new ATOM 0 HB2 ALA A 31 17.204 38.114 7.733 1.00 42.77 H new ATOM 0 HB3 ALA A 31 17.775 39.318 8.589 1.00 42.77 H new ATOM 222 N ASP A 32 18.604 37.443 11.500 1.00 46.37 N ANISOU 222 N ASP A 32 4526 7050 6041 729 -105 2544 N ATOM 223 CA ASP A 32 19.359 37.735 12.744 1.00 49.83 C ANISOU 223 CA ASP A 32 4928 7504 6500 669 -290 2634 C ATOM 224 C ASP A 32 19.958 39.128 12.780 1.00 50.85 C ANISOU 224 C ASP A 32 4973 7692 6654 563 -375 2664 C ATOM 225 O ASP A 32 19.954 39.772 13.833 1.00 51.66 O ANISOU 225 O ASP A 32 5138 7796 6695 464 -522 2682 O ATOM 226 CB ASP A 32 20.439 36.688 13.032 1.00 51.55 C ANISOU 226 CB ASP A 32 5024 7717 6844 765 -337 2743 C ATOM 227 CG ASP A 32 19.846 35.349 13.539 1.00 56.66 C ANISOU 227 CG ASP A 32 5797 8291 7441 842 -318 2729 C ATOM 228 OD1 ASP A 32 18.598 35.238 13.793 1.00 57.46 O ANISOU 228 OD1 ASP A 32 6080 8347 7406 808 -278 2638 O ATOM 229 OD2 ASP A 32 20.632 34.383 13.699 1.00 61.49 O ANISOU 229 OD2 ASP A 32 6322 8885 8156 936 -343 2813 O ATOM 0 H ASP A 32 18.891 36.761 11.061 1.00 46.37 H new ATOM 0 HA ASP A 32 18.694 37.692 13.449 1.00 49.83 H new ATOM 0 HB2 ASP A 32 20.952 36.526 12.225 1.00 51.55 H new ATOM 0 HB3 ASP A 32 21.055 37.037 13.695 1.00 51.55 H new ATOM 230 N ASP A 33 20.368 39.621 11.617 1.00 50.44 N ANISOU 230 N ASP A 33 4807 7682 6677 576 -273 2661 N ATOM 231 CA ASP A 33 20.923 40.950 11.458 1.00 52.75 C ANISOU 231 CA ASP A 33 5017 8026 6999 477 -326 2685 C ATOM 232 C ASP A 33 20.058 42.033 10.725 1.00 51.02 C ANISOU 232 C ASP A 33 4888 7809 6689 408 -248 2590 C ATOM 233 O ASP A 33 20.583 43.046 10.225 1.00 50.46 O ANISOU 233 O ASP A 33 4734 7778 6660 346 -245 2610 O ATOM 234 CB ASP A 33 22.295 40.804 10.757 1.00 56.66 C ANISOU 234 CB ASP A 33 5288 8569 7673 531 -284 2775 C ATOM 235 CG ASP A 33 22.289 39.715 9.633 1.00 62.24 C ANISOU 235 CG ASP A 33 5952 9257 8439 670 -94 2756 C ATOM 236 OD1 ASP A 33 21.259 39.598 8.883 1.00 62.16 O ANISOU 236 OD1 ASP A 33 6068 9218 8333 692 34 2659 O ATOM 237 OD2 ASP A 33 23.329 38.986 9.542 1.00 66.99 O ANISOU 237 OD2 ASP A 33 6395 9869 9189 753 -81 2839 O ATOM 0 H ASP A 33 20.328 39.177 10.882 1.00 50.44 H new ATOM 0 HA ASP A 33 20.977 41.306 12.359 1.00 52.75 H new ATOM 0 HB2 ASP A 33 22.550 41.658 10.373 1.00 56.66 H new ATOM 0 HB3 ASP A 33 22.968 40.578 11.417 1.00 56.66 H new ATOM 238 N ALA A 34 18.737 41.836 10.728 1.00 48.66 N ANISOU 238 N ALA A 34 4758 7463 6269 414 -194 2491 N ATOM 239 CA ALA A 34 17.761 42.769 10.172 1.00 47.86 C ANISOU 239 CA ALA A 34 4757 7349 6079 357 -139 2398 C ATOM 240 C ALA A 34 17.886 44.149 10.813 1.00 47.95 C ANISOU 240 C ALA A 34 4788 7376 6053 227 -258 2405 C ATOM 241 O ALA A 34 18.433 44.277 11.882 1.00 47.48 O ANISOU 241 O ALA A 34 4713 7325 6002 174 -393 2463 O ATOM 242 CB ALA A 34 16.362 42.197 10.406 1.00 46.65 C ANISOU 242 CB ALA A 34 4770 7136 5820 382 -94 2301 C ATOM 0 H ALA A 34 18.376 41.132 11.065 1.00 48.66 H new ATOM 0 HA ALA A 34 17.925 42.878 9.222 1.00 47.86 H new ATOM 0 HB1 ALA A 34 15.699 42.804 10.043 1.00 46.65 H new ATOM 0 HB2 ALA A 34 16.287 41.336 9.966 1.00 46.65 H new ATOM 0 HB3 ALA A 34 16.212 42.087 11.358 1.00 46.65 H new ATOM 243 N THR A 35 17.399 45.197 10.162 1.00 48.21 N ANISOU 243 N THR A 35 4864 7409 6046 173 -216 2349 N ATOM 244 CA THR A 35 17.243 46.489 10.845 1.00 49.53 C ANISOU 244 CA THR A 35 5091 7570 6156 49 -322 2335 C ATOM 245 C THR A 35 15.761 46.936 10.770 1.00 48.52 C ANISOU 245 C THR A 35 5126 7388 5919 28 -278 2218 C ATOM 246 O THR A 35 14.991 46.507 9.896 1.00 47.68 O ANISOU 246 O THR A 35 5059 7261 5796 97 -166 2156 O ATOM 247 CB THR A 35 18.109 47.623 10.206 1.00 50.79 C ANISOU 247 CB THR A 35 5145 7773 6379 -17 -330 2382 C ATOM 248 OG1 THR A 35 17.652 47.850 8.873 1.00 53.28 O ANISOU 248 OG1 THR A 35 5474 8083 6687 20 -197 2333 O ATOM 249 CG2 THR A 35 19.642 47.332 10.211 1.00 52.88 C ANISOU 249 CG2 THR A 35 5219 8095 6780 -7 -370 2499 C ATOM 0 H THR A 35 17.154 45.189 9.338 1.00 48.21 H new ATOM 0 HA THR A 35 17.537 46.355 11.760 1.00 49.53 H new ATOM 0 HB THR A 35 17.995 48.415 10.755 1.00 50.79 H new ATOM 0 HG1 THR A 35 17.048 48.434 8.879 1.00 53.28 H new ATOM 0 HG21 THR A 35 20.114 48.074 9.801 1.00 52.88 H new ATOM 0 HG22 THR A 35 19.947 47.220 11.125 1.00 52.88 H new ATOM 0 HG23 THR A 35 19.819 46.521 9.710 1.00 52.88 H new ATOM 250 N VAL A 36 15.353 47.798 11.678 1.00 48.08 N ANISOU 250 N VAL A 36 5167 7307 5796 -67 -367 2187 N ATOM 251 CA VAL A 36 13.987 48.260 11.654 1.00 48.14 C ANISOU 251 CA VAL A 36 5312 7258 5720 -84 -324 2078 C ATOM 252 C VAL A 36 14.048 49.774 11.790 1.00 50.12 C ANISOU 252 C VAL A 36 5593 7502 5948 -191 -386 2068 C ATOM 253 O VAL A 36 14.681 50.289 12.724 1.00 49.45 O ANISOU 253 O VAL A 36 5510 7426 5854 -276 -499 2113 O ATOM 254 CB VAL A 36 13.149 47.627 12.824 1.00 47.51 C ANISOU 254 CB VAL A 36 5360 7128 5565 -86 -347 2028 C ATOM 255 CG1 VAL A 36 11.934 48.499 13.127 1.00 48.33 C ANISOU 255 CG1 VAL A 36 5596 7173 5594 -143 -334 1926 C ATOM 256 CG2 VAL A 36 12.732 46.157 12.503 1.00 45.81 C ANISOU 256 CG2 VAL A 36 5143 6901 5361 24 -257 2010 C ATOM 0 H VAL A 36 15.842 48.123 12.306 1.00 48.08 H new ATOM 0 HA VAL A 36 13.547 47.996 10.831 1.00 48.14 H new ATOM 0 HB VAL A 36 13.708 47.593 13.616 1.00 47.51 H new ATOM 0 HG11 VAL A 36 11.423 48.102 13.849 1.00 48.33 H new ATOM 0 HG12 VAL A 36 12.229 49.385 13.389 1.00 48.33 H new ATOM 0 HG13 VAL A 36 11.377 48.565 12.335 1.00 48.33 H new ATOM 0 HG21 VAL A 36 12.218 45.797 13.243 1.00 45.81 H new ATOM 0 HG22 VAL A 36 12.192 46.142 11.697 1.00 45.81 H new ATOM 0 HG23 VAL A 36 13.527 45.617 12.369 1.00 45.81 H new ATOM 257 N GLU A 37 13.458 50.521 10.853 1.00 50.77 N ANISOU 257 N GLU A 37 5701 7565 6023 -192 -324 2015 N ATOM 258 CA GLU A 37 13.393 51.961 11.092 1.00 53.76 C ANISOU 258 CA GLU A 37 6130 7921 6374 -294 -384 1998 C ATOM 259 C GLU A 37 12.007 52.522 10.967 1.00 54.70 C ANISOU 259 C GLU A 37 6373 7973 6438 -295 -342 1891 C ATOM 260 O GLU A 37 11.375 52.489 9.902 1.00 53.09 O ANISOU 260 O GLU A 37 6173 7755 6244 -236 -263 1849 O ATOM 261 CB GLU A 37 14.444 52.768 10.343 1.00 54.77 C ANISOU 261 CB GLU A 37 6157 8092 6562 -338 -397 2069 C ATOM 262 CG GLU A 37 14.224 52.887 8.893 1.00 56.74 C ANISOU 262 CG GLU A 37 6381 8344 6833 -285 -294 2054 C ATOM 263 CD GLU A 37 15.200 53.847 8.246 1.00 61.40 C ANISOU 263 CD GLU A 37 6893 8964 7471 -349 -302 2120 C ATOM 264 OE1 GLU A 37 15.018 55.104 8.285 1.00 61.28 O ANISOU 264 OE1 GLU A 37 6938 8916 7429 -431 -344 2101 O ATOM 265 OE2 GLU A 37 16.135 53.299 7.639 1.00 62.78 O ANISOU 265 OE2 GLU A 37 6947 9192 7716 -311 -254 2189 O ATOM 0 H GLU A 37 13.111 50.237 10.119 1.00 50.77 H new ATOM 0 HA GLU A 37 13.632 52.064 12.027 1.00 53.76 H new ATOM 0 HB2 GLU A 37 14.480 53.659 10.725 1.00 54.77 H new ATOM 0 HB3 GLU A 37 15.311 52.360 10.492 1.00 54.77 H new ATOM 0 HG2 GLU A 37 14.311 52.013 8.481 1.00 56.74 H new ATOM 0 HG3 GLU A 37 13.317 53.190 8.728 1.00 56.74 H new ATOM 266 N ASN A 38 11.538 53.048 12.076 1.00 57.51 N ANISOU 266 N ASN A 38 6831 8283 6738 -364 -399 1847 N ATOM 267 CA ASN A 38 10.139 53.276 12.200 1.00 61.24 C ANISOU 267 CA ASN A 38 7414 8684 7169 -350 -350 1739 C ATOM 268 C ASN A 38 9.789 54.452 13.078 1.00 64.09 C ANISOU 268 C ASN A 38 7881 8988 7482 -446 -404 1694 C ATOM 269 O ASN A 38 9.780 54.369 14.314 1.00 64.92 O ANISOU 269 O ASN A 38 8063 9071 7533 -500 -450 1684 O ATOM 270 CB ASN A 38 9.495 52.012 12.734 1.00 60.68 C ANISOU 270 CB ASN A 38 7381 8598 7075 -290 -304 1701 C ATOM 271 CG ASN A 38 7.980 52.113 12.820 1.00 61.84 C ANISOU 271 CG ASN A 38 7624 8672 7199 -268 -237 1585 C ATOM 272 OD1 ASN A 38 7.319 50.965 12.631 1.00 60.85 O flip ANISOU 272 OD1 ASN A 38 7569 8493 7056 -319 -248 1529 O ATOM 273 ND2 ASN A 38 7.403 53.194 13.060 1.00 61.81 N flip ANISOU 273 ND2 ASN A 38 7621 8661 7205 -190 -165 1548 N ATOM 0 H ASN A 38 12.013 53.275 12.756 1.00 57.51 H new ATOM 0 HA ASN A 38 9.800 53.499 11.319 1.00 61.24 H new ATOM 0 HB2 ASN A 38 9.733 51.266 12.162 1.00 60.68 H new ATOM 0 HB3 ASN A 38 9.853 51.819 13.615 1.00 60.68 H new ATOM 0 HD21 ASN A 38 7.864 53.911 13.176 1.00 61.81 H new ATOM 0 HD22 ASN A 38 6.545 53.222 13.110 1.00 61.81 H new ATOM 274 N GLY A 39 9.493 55.553 12.418 1.00 67.65 N ANISOU 274 N GLY A 39 8348 9409 7948 -467 -397 1667 N ATOM 275 CA GLY A 39 8.819 56.630 13.096 1.00 71.81 C ANISOU 275 CA GLY A 39 8989 9859 8435 -535 -418 1597 C ATOM 276 C GLY A 39 9.216 57.971 12.542 1.00 74.50 C ANISOU 276 C GLY A 39 9326 10187 8795 -594 -457 1620 C ATOM 277 O GLY A 39 9.029 59.002 13.250 1.00 76.15 O ANISOU 277 O GLY A 39 9628 10337 8970 -675 -497 1584 O ATOM 0 H GLY A 39 9.671 55.694 11.589 1.00 67.65 H new ATOM 0 HA2 GLY A 39 7.859 56.516 13.011 1.00 71.81 H new ATOM 0 HA3 GLY A 39 9.026 56.597 14.043 1.00 71.81 H new ATOM 278 N VAL A 40 9.761 57.957 11.303 1.00 75.61 N ANISOU 278 N VAL A 40 9370 10375 8984 -558 -437 1678 N ATOM 279 CA VAL A 40 10.443 59.149 10.663 1.00 76.66 C ANISOU 279 CA VAL A 40 9481 10509 9138 -622 -473 1727 C ATOM 280 C VAL A 40 11.552 58.726 9.599 1.00 76.82 C ANISOU 280 C VAL A 40 9369 10611 9209 -597 -451 1824 C ATOM 281 O VAL A 40 11.300 57.864 8.749 1.00 76.35 O ANISOU 281 O VAL A 40 9265 10577 9169 -503 -379 1822 O ATOM 282 CB VAL A 40 10.802 60.299 11.790 1.00 77.31 C ANISOU 282 CB VAL A 40 9643 10549 9183 -752 -564 1725 C ATOM 283 CG1 VAL A 40 12.266 60.629 11.906 1.00 78.97 C ANISOU 283 CG1 VAL A 40 9773 10817 9415 -840 -641 1826 C ATOM 284 CG2 VAL A 40 9.855 61.556 11.698 1.00 76.02 C ANISOU 284 CG2 VAL A 40 9593 10286 9006 -776 -555 1647 C ATOM 0 H VAL A 40 9.752 57.260 10.799 1.00 75.61 H new ATOM 0 HA VAL A 40 9.827 59.621 10.081 1.00 76.66 H new ATOM 0 HB VAL A 40 10.603 59.888 12.646 1.00 77.31 H new ATOM 0 HG11 VAL A 40 12.392 61.309 12.586 1.00 78.97 H new ATOM 0 HG12 VAL A 40 12.759 59.831 12.153 1.00 78.97 H new ATOM 0 HG13 VAL A 40 12.592 60.960 11.054 1.00 78.97 H new ATOM 0 HG21 VAL A 40 10.105 62.201 12.378 1.00 76.02 H new ATOM 0 HG22 VAL A 40 9.940 61.962 10.821 1.00 76.02 H new ATOM 0 HG23 VAL A 40 8.936 61.280 11.838 1.00 76.02 H new ATOM 285 N GLY A 41 12.725 59.355 9.623 1.00 77.95 N ANISOU 285 N GLY A 41 9454 10788 9376 -682 -505 1903 N ATOM 286 CA GLY A 41 13.942 58.860 8.967 1.00 78.16 C ANISOU 286 CA GLY A 41 9339 10895 9462 -672 -485 2000 C ATOM 287 C GLY A 41 14.976 58.806 10.087 1.00 79.10 C ANISOU 287 C GLY A 41 9403 11054 9598 -754 -585 2061 C ATOM 288 O GLY A 41 16.130 59.261 9.926 1.00 80.48 O ANISOU 288 O GLY A 41 9484 11269 9826 -825 -623 2142 O ATOM 0 H GLY A 41 12.841 60.103 10.032 1.00 77.95 H new ATOM 0 HA2 GLY A 41 13.801 57.985 8.572 1.00 78.16 H new ATOM 0 HA3 GLY A 41 14.225 59.451 8.252 1.00 78.16 H new ATOM 289 N SER A 42 14.523 58.252 11.226 1.00 78.37 N ANISOU 289 N SER A 42 9373 10944 9459 -748 -628 2022 N ATOM 290 CA SER A 42 15.264 58.202 12.502 1.00 78.16 C ANISOU 290 CA SER A 42 9341 10936 9421 -829 -744 2065 C ATOM 291 C SER A 42 16.158 56.958 12.611 1.00 77.92 C ANISOU 291 C SER A 42 9179 10981 9448 -778 -759 2145 C ATOM 292 O SER A 42 16.214 56.120 11.687 1.00 77.01 O ANISOU 292 O SER A 42 8976 10902 9382 -677 -666 2164 O ATOM 293 CB SER A 42 14.315 58.341 13.725 1.00 78.06 C ANISOU 293 CB SER A 42 9492 10852 9313 -862 -781 1981 C ATOM 294 OG SER A 42 13.289 57.360 13.724 1.00 75.61 O ANISOU 294 OG SER A 42 9228 10524 8976 -759 -700 1916 O ATOM 0 H SER A 42 13.748 57.882 11.278 1.00 78.37 H new ATOM 0 HA SER A 42 15.857 58.970 12.509 1.00 78.16 H new ATOM 0 HB2 SER A 42 14.831 58.265 14.543 1.00 78.06 H new ATOM 0 HB3 SER A 42 13.915 59.225 13.723 1.00 78.06 H new ATOM 0 HG SER A 42 12.799 57.466 14.398 1.00 75.61 H new ATOM 295 N GLU A 43 16.860 56.860 13.742 1.00 78.01 N ANISOU 295 N GLU A 43 9181 11007 9451 -848 -881 2193 N ATOM 296 CA GLU A 43 17.900 55.829 13.990 1.00 77.59 C ANISOU 296 CA GLU A 43 8991 11022 9468 -815 -931 2286 C ATOM 297 C GLU A 43 17.421 54.331 13.952 1.00 75.10 C ANISOU 297 C GLU A 43 8670 10717 9149 -684 -859 2271 C ATOM 298 O GLU A 43 16.591 53.924 14.793 1.00 73.77 O ANISOU 298 O GLU A 43 8633 10503 8894 -673 -871 2212 O ATOM 299 CB GLU A 43 18.638 56.161 15.308 1.00 79.10 C ANISOU 299 CB GLU A 43 9204 11214 9637 -930 -1103 2334 C ATOM 300 CG GLU A 43 17.709 56.803 16.385 1.00 80.16 C ANISOU 300 CG GLU A 43 9553 11268 9638 -1007 -1153 2247 C ATOM 301 CD GLU A 43 18.341 56.933 17.779 1.00 81.94 C ANISOU 301 CD GLU A 43 9834 11485 9813 -1116 -1327 2288 C ATOM 302 OE1 GLU A 43 19.560 56.657 17.922 1.00 81.45 O ANISOU 302 OE1 GLU A 43 9632 11483 9834 -1142 -1431 2391 O ATOM 303 OE2 GLU A 43 17.600 57.296 18.734 1.00 82.19 O ANISOU 303 OE2 GLU A 43 10055 11448 9726 -1174 -1357 2217 O ATOM 0 H GLU A 43 16.750 57.397 14.405 1.00 78.01 H new ATOM 0 HA GLU A 43 18.504 55.879 13.233 1.00 77.59 H new ATOM 0 HB2 GLU A 43 19.028 55.349 15.668 1.00 79.10 H new ATOM 0 HB3 GLU A 43 19.371 56.767 15.118 1.00 79.10 H new ATOM 0 HG2 GLU A 43 17.442 57.684 16.081 1.00 80.16 H new ATOM 0 HG3 GLU A 43 16.901 56.271 16.457 1.00 80.16 H new ATOM 304 N PRO A 44 17.951 53.530 12.961 1.00 73.67 N ANISOU 304 N PRO A 44 8343 10588 9061 -589 -776 2322 N ATOM 305 CA PRO A 44 17.573 52.112 12.770 1.00 71.63 C ANISOU 305 CA PRO A 44 8072 10337 8809 -463 -697 2311 C ATOM 306 C PRO A 44 18.071 51.204 13.906 1.00 70.90 C ANISOU 306 C PRO A 44 7965 10256 8719 -455 -800 2366 C ATOM 307 O PRO A 44 19.216 51.304 14.318 1.00 72.67 O ANISOU 307 O PRO A 44 8084 10519 9010 -504 -908 2456 O ATOM 308 CB PRO A 44 18.230 51.713 11.417 1.00 71.57 C ANISOU 308 CB PRO A 44 7909 10379 8906 -386 -589 2361 C ATOM 309 CG PRO A 44 18.979 52.888 10.912 1.00 72.74 C ANISOU 309 CG PRO A 44 7983 10549 9104 -473 -607 2402 C ATOM 310 CD PRO A 44 18.977 53.965 11.976 1.00 74.21 C ANISOU 310 CD PRO A 44 8256 10708 9235 -604 -744 2393 C ATOM 0 HA PRO A 44 16.609 52.005 12.771 1.00 71.63 H new ATOM 0 HB2 PRO A 44 18.825 50.957 11.538 1.00 71.57 H new ATOM 0 HB3 PRO A 44 17.553 51.441 10.778 1.00 71.57 H new ATOM 0 HG2 PRO A 44 19.889 52.636 10.691 1.00 72.74 H new ATOM 0 HG3 PRO A 44 18.571 53.221 10.097 1.00 72.74 H new ATOM 0 HD2 PRO A 44 19.849 54.050 12.392 1.00 74.21 H new ATOM 0 HD3 PRO A 44 18.757 54.831 11.599 1.00 74.21 H new ATOM 311 N ARG A 45 17.207 50.330 14.407 1.00 68.27 N ANISOU 311 N ARG A 45 7739 9884 8316 -397 -771 2315 N ATOM 312 CA ARG A 45 17.573 49.355 15.440 1.00 66.89 C ANISOU 312 CA ARG A 45 7574 9710 8132 -379 -859 2366 C ATOM 313 C ARG A 45 18.035 48.051 14.716 1.00 64.90 C ANISOU 313 C ARG A 45 7190 9493 7977 -248 -780 2417 C ATOM 314 O ARG A 45 17.452 47.690 13.679 1.00 62.88 O ANISOU 314 O ARG A 45 6926 9233 7734 -165 -637 2367 O ATOM 315 CB ARG A 45 16.378 49.192 16.375 1.00 66.54 C ANISOU 315 CB ARG A 45 7730 9596 7955 -399 -857 2279 C ATOM 316 CG ARG A 45 16.104 50.455 17.232 1.00 70.43 C ANISOU 316 CG ARG A 45 8353 10049 8357 -533 -944 2238 C ATOM 317 CD ARG A 45 14.602 50.867 17.201 1.00 76.95 C ANISOU 317 CD ARG A 45 9336 10807 9095 -536 -839 2109 C ATOM 318 NE ARG A 45 14.252 52.038 18.046 1.00 82.71 N ANISOU 318 NE ARG A 45 10205 11485 9736 -657 -902 2059 N ATOM 319 CZ ARG A 45 13.565 53.138 17.663 1.00 84.79 C ANISOU 319 CZ ARG A 45 10526 11710 9980 -694 -850 1982 C ATOM 320 NH1 ARG A 45 13.106 53.316 16.417 1.00 84.00 N ANISOU 320 NH1 ARG A 45 10362 11618 9938 -628 -742 1946 N ATOM 321 NH2 ARG A 45 13.329 54.097 18.553 1.00 86.10 N ANISOU 321 NH2 ARG A 45 10826 11822 10065 -802 -910 1941 N ATOM 0 H ARG A 45 16.385 50.282 14.159 1.00 68.27 H new ATOM 0 HA ARG A 45 18.315 49.634 15.999 1.00 66.89 H new ATOM 0 HB2 ARG A 45 15.589 48.986 15.850 1.00 66.54 H new ATOM 0 HB3 ARG A 45 16.534 48.436 16.962 1.00 66.54 H new ATOM 0 HG2 ARG A 45 16.374 50.288 18.149 1.00 70.43 H new ATOM 0 HG3 ARG A 45 16.647 51.190 16.906 1.00 70.43 H new ATOM 0 HD2 ARG A 45 14.353 51.062 16.284 1.00 76.95 H new ATOM 0 HD3 ARG A 45 14.067 50.109 17.485 1.00 76.95 H new ATOM 0 HE ARG A 45 14.514 52.014 18.865 1.00 82.71 H new ATOM 0 HH11 ARG A 45 13.244 52.715 15.818 1.00 84.00 H new ATOM 0 HH12 ARG A 45 12.673 54.032 16.216 1.00 84.00 H new ATOM 0 HH21 ARG A 45 13.612 54.013 19.361 1.00 86.10 H new ATOM 0 HH22 ARG A 45 12.893 54.801 18.321 1.00 86.10 H new ATOM 322 N SER A 46 19.100 47.382 15.205 1.00 63.65 N ANISOU 322 N SER A 46 6925 9366 7893 -227 -875 2518 N ATOM 323 CA SER A 46 19.795 46.312 14.412 1.00 61.95 C ANISOU 323 CA SER A 46 6549 9187 7803 -106 -799 2580 C ATOM 324 C SER A 46 19.844 44.848 14.980 1.00 60.96 C ANISOU 324 C SER A 46 6436 9041 7687 -12 -818 2617 C ATOM 325 O SER A 46 19.839 43.855 14.246 1.00 60.09 O ANISOU 325 O SER A 46 6265 8932 7636 105 -703 2619 O ATOM 326 CB SER A 46 21.208 46.775 14.027 1.00 63.70 C ANISOU 326 CB SER A 46 6565 9470 8166 -135 -850 2679 C ATOM 327 OG SER A 46 21.838 45.826 13.178 1.00 64.68 O ANISOU 327 OG SER A 46 6535 9623 8417 -16 -750 2729 O ATOM 0 H SER A 46 19.439 47.523 15.983 1.00 63.65 H new ATOM 0 HA SER A 46 19.209 46.214 13.645 1.00 61.95 H new ATOM 0 HB2 SER A 46 21.160 47.634 13.579 1.00 63.70 H new ATOM 0 HB3 SER A 46 21.740 46.902 14.828 1.00 63.70 H new ATOM 0 HG SER A 46 22.608 46.097 12.977 1.00 64.68 H new ATOM 328 N GLY A 47 19.922 44.662 16.275 1.00 59.34 N ANISOU 328 N GLY A 47 6316 8810 7421 -60 -962 2648 N ATOM 329 CA GLY A 47 19.917 43.246 16.713 1.00 58.41 C ANISOU 329 CA GLY A 47 6220 8664 7309 36 -967 2683 C ATOM 330 C GLY A 47 18.534 42.563 16.596 1.00 53.87 C ANISOU 330 C GLY A 47 5808 8031 6630 92 -834 2580 C ATOM 331 O GLY A 47 17.542 43.259 16.650 1.00 52.17 O ANISOU 331 O GLY A 47 5721 7789 6314 30 -790 2486 O ATOM 0 H GLY A 47 19.975 45.266 16.885 1.00 59.34 H new ATOM 0 HA2 GLY A 47 20.560 42.750 16.183 1.00 58.41 H new ATOM 0 HA3 GLY A 47 20.214 43.200 17.635 1.00 58.41 H new ATOM 332 N THR A 48 18.478 41.228 16.463 1.00 51.67 N ANISOU 332 N THR A 48 5519 7729 6383 204 -773 2597 N ATOM 333 CA THR A 48 17.372 40.439 17.071 1.00 49.61 C ANISOU 333 CA THR A 48 5443 7399 6008 224 -731 2534 C ATOM 334 C THR A 48 16.871 41.047 18.406 1.00 49.62 C ANISOU 334 C THR A 48 5625 7361 5869 103 -842 2507 C ATOM 335 O THR A 48 15.687 41.257 18.562 1.00 47.41 O ANISOU 335 O THR A 48 5491 7037 5485 68 -764 2405 O ATOM 336 CB THR A 48 17.706 38.911 17.313 1.00 49.17 C ANISOU 336 CB THR A 48 5373 7313 5998 334 -731 2597 C ATOM 337 OG1 THR A 48 18.026 38.238 16.092 1.00 45.68 O ANISOU 337 OG1 THR A 48 4793 6891 5673 453 -603 2606 O ATOM 338 CG2 THR A 48 16.497 38.189 17.934 1.00 48.82 C ANISOU 338 CG2 THR A 48 5531 7192 5827 338 -677 2525 C ATOM 0 H THR A 48 19.058 40.760 16.033 1.00 51.67 H new ATOM 0 HA THR A 48 16.673 40.487 16.400 1.00 49.61 H new ATOM 0 HB THR A 48 18.471 38.885 17.909 1.00 49.17 H new ATOM 0 HG1 THR A 48 17.431 38.396 15.520 1.00 45.68 H new ATOM 0 HG21 THR A 48 16.716 37.255 18.076 1.00 48.82 H new ATOM 0 HG22 THR A 48 16.275 38.602 18.783 1.00 48.82 H new ATOM 0 HG23 THR A 48 15.737 38.255 17.334 1.00 48.82 H new ATOM 339 N ALA A 49 17.769 41.279 19.381 1.00 51.64 N ANISOU 339 N ALA A 49 5871 7627 6122 39 -1023 2597 N ATOM 340 CA ALA A 49 17.370 41.856 20.674 1.00 51.85 C ANISOU 340 CA ALA A 49 6087 7612 6004 -83 -1132 2574 C ATOM 341 C ALA A 49 16.781 43.284 20.528 1.00 50.57 C ANISOU 341 C ALA A 49 5983 7453 5779 -188 -1100 2486 C ATOM 342 O ALA A 49 15.755 43.631 21.151 1.00 49.06 O ANISOU 342 O ALA A 49 5978 7205 5457 -253 -1066 2398 O ATOM 343 CB ALA A 49 18.575 41.837 21.693 1.00 53.74 C ANISOU 343 CB ALA A 49 6297 7863 6259 -134 -1357 2699 C ATOM 0 H ALA A 49 18.609 41.109 19.311 1.00 51.64 H new ATOM 0 HA ALA A 49 16.661 41.297 21.028 1.00 51.85 H new ATOM 0 HB1 ALA A 49 18.291 42.221 22.537 1.00 53.74 H new ATOM 0 HB2 ALA A 49 18.864 40.922 21.835 1.00 53.74 H new ATOM 0 HB3 ALA A 49 19.311 42.356 21.333 1.00 53.74 H new ATOM 344 N ALA A 50 17.439 44.105 19.725 1.00 50.91 N ANISOU 344 N ALA A 50 5869 7555 5918 -203 -1107 2509 N ATOM 345 CA ALA A 50 16.975 45.477 19.501 1.00 50.56 C ANISOU 345 CA ALA A 50 5869 7511 5829 -295 -1082 2435 C ATOM 346 C ALA A 50 15.556 45.525 18.821 1.00 49.25 C ANISOU 346 C ALA A 50 5789 7309 5616 -256 -899 2307 C ATOM 347 O ALA A 50 14.677 46.291 19.242 1.00 49.76 O ANISOU 347 O ALA A 50 5995 7329 5585 -331 -877 2221 O ATOM 348 CB ALA A 50 17.990 46.259 18.682 1.00 51.30 C ANISOU 348 CB ALA A 50 5774 7673 6046 -313 -1113 2492 C ATOM 0 H ALA A 50 18.155 43.894 19.298 1.00 50.91 H new ATOM 0 HA ALA A 50 16.887 45.894 20.372 1.00 50.56 H new ATOM 0 HB1 ALA A 50 17.667 47.163 18.544 1.00 51.30 H new ATOM 0 HB2 ALA A 50 18.836 46.287 19.156 1.00 51.30 H new ATOM 0 HB3 ALA A 50 18.116 45.826 17.823 1.00 51.30 H new ATOM 349 N ILE A 51 15.340 44.673 17.817 1.00 48.18 N ANISOU 349 N ILE A 51 5571 7185 5549 -140 -772 2294 N ATOM 350 CA ILE A 51 14.022 44.532 17.149 1.00 46.53 C ANISOU 350 CA ILE A 51 5432 6940 5307 -94 -613 2181 C ATOM 351 C ILE A 51 12.928 44.067 18.138 1.00 46.46 C ANISOU 351 C ILE A 51 5611 6857 5183 -116 -586 2110 C ATOM 352 O ILE A 51 11.822 44.603 18.119 1.00 45.87 O ANISOU 352 O ILE A 51 5633 6741 5052 -150 -511 2008 O ATOM 353 CB ILE A 51 14.134 43.550 15.933 1.00 46.93 C ANISOU 353 CB ILE A 51 5364 7015 5451 34 -498 2192 C ATOM 354 CG1 ILE A 51 15.102 44.119 14.857 1.00 47.82 C ANISOU 354 CG1 ILE A 51 5304 7194 5671 49 -492 2247 C ATOM 355 CG2 ILE A 51 12.704 43.143 15.376 1.00 43.99 C ANISOU 355 CG2 ILE A 51 5080 6595 5038 84 -351 2077 C ATOM 356 CD1 ILE A 51 15.417 43.107 13.757 1.00 46.70 C ANISOU 356 CD1 ILE A 51 5050 7073 5619 172 -384 2271 C ATOM 0 H ILE A 51 15.948 44.156 17.497 1.00 48.18 H new ATOM 0 HA ILE A 51 13.758 45.405 16.820 1.00 46.53 H new ATOM 0 HB ILE A 51 14.530 42.717 16.235 1.00 46.93 H new ATOM 0 HG12 ILE A 51 14.709 44.912 14.460 1.00 47.82 H new ATOM 0 HG13 ILE A 51 15.928 44.396 15.284 1.00 47.82 H new ATOM 0 HG21 ILE A 51 12.809 42.537 14.626 1.00 43.99 H new ATOM 0 HG22 ILE A 51 12.196 42.705 16.077 1.00 43.99 H new ATOM 0 HG23 ILE A 51 12.232 43.938 15.084 1.00 43.99 H new ATOM 0 HD11 ILE A 51 16.022 43.507 13.113 1.00 46.70 H new ATOM 0 HD12 ILE A 51 15.834 42.323 14.148 1.00 46.70 H new ATOM 0 HD13 ILE A 51 14.596 42.847 13.311 1.00 46.70 H new ATOM 357 N ARG A 52 13.223 43.085 19.008 1.00 46.33 N ANISOU 357 N ARG A 52 5649 6819 5135 -99 -644 2166 N ATOM 358 CA ARG A 52 12.220 42.635 19.968 1.00 46.95 C ANISOU 358 CA ARG A 52 5916 6823 5099 -129 -608 2103 C ATOM 359 C ARG A 52 11.828 43.777 20.881 1.00 49.55 C ANISOU 359 C ARG A 52 6385 7119 5325 -255 -661 2053 C ATOM 360 O ARG A 52 10.628 43.927 21.206 1.00 48.28 O ANISOU 360 O ARG A 52 6357 6897 5089 -286 -565 1950 O ATOM 361 CB ARG A 52 12.619 41.416 20.846 1.00 47.98 C ANISOU 361 CB ARG A 52 6109 6925 5197 -99 -673 2178 C ATOM 362 CG ARG A 52 11.324 40.857 21.515 1.00 43.76 C ANISOU 362 CG ARG A 52 5765 6307 4554 -115 -573 2089 C ATOM 363 CD ARG A 52 11.597 39.893 22.555 1.00 51.54 C ANISOU 363 CD ARG A 52 6860 7249 5473 -116 -642 2154 C ATOM 364 NE ARG A 52 10.393 39.253 23.083 1.00 48.04 N ANISOU 364 NE ARG A 52 6588 6726 4939 -126 -526 2073 N ATOM 365 CZ ARG A 52 9.820 38.167 22.573 1.00 45.22 C ANISOU 365 CZ ARG A 52 6220 6342 4620 -39 -404 2042 C ATOM 366 NH1 ARG A 52 10.309 37.606 21.466 1.00 41.47 N ANISOU 366 NH1 ARG A 52 5578 5913 4267 69 -376 2080 N ATOM 367 NH2 ARG A 52 8.746 37.637 23.204 1.00 42.99 N ANISOU 367 NH2 ARG A 52 6104 5981 4250 -68 -305 1971 N ATOM 0 H ARG A 52 13.980 42.680 19.053 1.00 46.33 H new ATOM 0 HA ARG A 52 11.480 42.334 19.417 1.00 46.95 H new ATOM 0 HB2 ARG A 52 13.043 40.732 20.304 1.00 47.98 H new ATOM 0 HB3 ARG A 52 13.262 41.681 21.522 1.00 47.98 H new ATOM 0 HG2 ARG A 52 10.815 41.593 21.889 1.00 43.76 H new ATOM 0 HG3 ARG A 52 10.768 40.444 20.836 1.00 43.76 H new ATOM 0 HD2 ARG A 52 12.192 39.211 22.206 1.00 51.54 H new ATOM 0 HD3 ARG A 52 12.066 40.334 23.281 1.00 51.54 H new ATOM 0 HE ARG A 52 10.027 39.606 23.777 1.00 48.04 H new ATOM 0 HH11 ARG A 52 10.997 37.947 21.079 1.00 41.47 H new ATOM 0 HH12 ARG A 52 9.936 36.904 21.139 1.00 41.47 H new ATOM 0 HH21 ARG A 52 8.446 38.003 23.922 1.00 42.99 H new ATOM 0 HH22 ARG A 52 8.364 36.935 22.887 1.00 42.99 H new ATOM 368 N GLU A 53 12.831 44.554 21.301 1.00 50.70 N ANISOU 368 N GLU A 53 6496 7297 5470 -330 -808 2125 N ATOM 369 CA GLU A 53 12.622 45.603 22.273 1.00 55.75 C ANISOU 369 CA GLU A 53 7281 7900 6002 -458 -878 2089 C ATOM 370 C GLU A 53 11.778 46.735 21.708 1.00 55.33 C ANISOU 370 C GLU A 53 7242 7831 5949 -491 -781 1983 C ATOM 371 O GLU A 53 11.011 47.401 22.436 1.00 57.21 O ANISOU 371 O GLU A 53 7639 8008 6090 -572 -757 1903 O ATOM 372 CB GLU A 53 13.956 46.202 22.654 1.00 58.17 C ANISOU 372 CB GLU A 53 7520 8251 6330 -527 -1063 2192 C ATOM 373 CG GLU A 53 13.818 47.357 23.613 1.00 65.01 C ANISOU 373 CG GLU A 53 8540 9076 7083 -668 -1143 2155 C ATOM 374 CD GLU A 53 15.118 47.620 24.331 1.00 73.63 C ANISOU 374 CD GLU A 53 9608 10197 8171 -745 -1355 2266 C ATOM 375 OE1 GLU A 53 15.461 46.772 25.214 1.00 76.23 O ANISOU 375 OE1 GLU A 53 10014 10505 8443 -746 -1451 2331 O ATOM 376 OE2 GLU A 53 15.778 48.659 24.002 1.00 75.72 O ANISOU 376 OE2 GLU A 53 9778 10501 8490 -806 -1428 2291 O ATOM 0 H GLU A 53 13.643 44.481 21.026 1.00 50.70 H new ATOM 0 HA GLU A 53 12.169 45.205 23.033 1.00 55.75 H new ATOM 0 HB2 GLU A 53 14.512 45.516 23.056 1.00 58.17 H new ATOM 0 HB3 GLU A 53 14.412 46.503 21.853 1.00 58.17 H new ATOM 0 HG2 GLU A 53 13.545 48.152 23.130 1.00 65.01 H new ATOM 0 HG3 GLU A 53 13.121 47.164 24.259 1.00 65.01 H new ATOM 377 N PHE A 54 11.963 46.958 20.423 1.00 54.67 N ANISOU 377 N PHE A 54 6997 7799 5977 -428 -728 1986 N ATOM 378 CA PHE A 54 11.179 47.946 19.704 1.00 55.16 C ANISOU 378 CA PHE A 54 7056 7847 6055 -441 -638 1895 C ATOM 379 C PHE A 54 9.717 47.516 19.614 1.00 53.35 C ANISOU 379 C PHE A 54 6917 7557 5795 -397 -490 1782 C ATOM 380 O PHE A 54 8.839 48.298 19.926 1.00 55.02 O ANISOU 380 O PHE A 54 7231 7715 5960 -451 -443 1692 O ATOM 381 CB PHE A 54 11.765 48.177 18.328 1.00 53.47 C ANISOU 381 CB PHE A 54 6660 7699 5958 -382 -617 1934 C ATOM 382 CG PHE A 54 10.964 49.123 17.495 1.00 56.87 C ANISOU 382 CG PHE A 54 7091 8112 6407 -385 -533 1848 C ATOM 383 CD1 PHE A 54 10.784 50.464 17.909 1.00 57.48 C ANISOU 383 CD1 PHE A 54 7244 8155 6439 -485 -575 1809 C ATOM 384 CD2 PHE A 54 10.367 48.675 16.315 1.00 55.07 C ANISOU 384 CD2 PHE A 54 6796 7891 6238 -290 -417 1807 C ATOM 385 CE1 PHE A 54 10.028 51.344 17.132 1.00 59.95 C ANISOU 385 CE1 PHE A 54 7558 8443 6776 -480 -503 1733 C ATOM 386 CE2 PHE A 54 9.632 49.548 15.518 1.00 58.19 C ANISOU 386 CE2 PHE A 54 7193 8265 6652 -289 -356 1735 C ATOM 387 CZ PHE A 54 9.463 50.886 15.932 1.00 60.41 C ANISOU 387 CZ PHE A 54 7543 8512 6897 -381 -400 1700 C ATOM 0 H PHE A 54 12.543 46.545 19.942 1.00 54.67 H new ATOM 0 HA PHE A 54 11.210 48.783 20.193 1.00 55.16 H new ATOM 0 HB2 PHE A 54 12.667 48.522 18.421 1.00 53.47 H new ATOM 0 HB3 PHE A 54 11.833 47.327 17.866 1.00 53.47 H new ATOM 0 HD1 PHE A 54 11.171 50.760 18.701 1.00 57.48 H new ATOM 0 HD2 PHE A 54 10.461 47.786 16.059 1.00 55.07 H new ATOM 0 HE1 PHE A 54 9.900 52.223 17.407 1.00 59.95 H new ATOM 0 HE2 PHE A 54 9.256 49.252 14.720 1.00 58.19 H new ATOM 0 HZ PHE A 54 8.971 51.472 15.403 1.00 60.41 H new ATOM 388 N TYR A 55 9.463 46.284 19.206 1.00 51.45 N ANISOU 388 N TYR A 55 6638 7321 5589 -303 -417 1785 N ATOM 389 CA TYR A 55 8.099 45.802 19.217 1.00 49.86 C ANISOU 389 CA TYR A 55 6521 7059 5364 -272 -285 1682 C ATOM 390 C TYR A 55 7.489 45.666 20.597 1.00 51.13 C ANISOU 390 C TYR A 55 6867 7148 5413 -343 -274 1638 C ATOM 391 O TYR A 55 6.289 45.914 20.734 1.00 49.43 O ANISOU 391 O TYR A 55 6731 6873 5176 -359 -169 1531 O ATOM 392 CB TYR A 55 7.947 44.540 18.398 1.00 48.02 C ANISOU 392 CB TYR A 55 6208 6842 5195 -161 -206 1690 C ATOM 393 CG TYR A 55 8.099 44.837 16.958 1.00 45.77 C ANISOU 393 CG TYR A 55 5783 6606 5003 -100 -171 1690 C ATOM 394 CD1 TYR A 55 7.063 45.487 16.271 1.00 42.44 C ANISOU 394 CD1 TYR A 55 5365 6158 4604 -95 -92 1593 C ATOM 395 CD2 TYR A 55 9.271 44.517 16.271 1.00 41.57 C ANISOU 395 CD2 TYR A 55 5117 6140 4539 -48 -216 1787 C ATOM 396 CE1 TYR A 55 7.177 45.790 14.974 1.00 38.04 C ANISOU 396 CE1 TYR A 55 4702 5636 4114 -46 -67 1594 C ATOM 397 CE2 TYR A 55 9.408 44.828 14.890 1.00 38.80 C ANISOU 397 CE2 TYR A 55 4652 5828 4263 3 -170 1784 C ATOM 398 CZ TYR A 55 8.342 45.472 14.264 1.00 36.59 C ANISOU 398 CZ TYR A 55 4400 5519 3984 0 -101 1688 C ATOM 399 OH TYR A 55 8.390 45.805 12.933 1.00 40.14 O ANISOU 399 OH TYR A 55 4765 5997 4490 43 -62 1683 O ATOM 0 H TYR A 55 10.052 45.724 18.925 1.00 51.45 H new ATOM 0 HA TYR A 55 7.579 46.501 18.790 1.00 49.86 H new ATOM 0 HB2 TYR A 55 8.611 43.888 18.671 1.00 48.02 H new ATOM 0 HB3 TYR A 55 7.077 44.144 18.562 1.00 48.02 H new ATOM 0 HD1 TYR A 55 6.283 45.711 16.726 1.00 42.44 H new ATOM 0 HD2 TYR A 55 9.968 44.097 16.720 1.00 41.57 H new ATOM 0 HE1 TYR A 55 6.475 46.217 14.538 1.00 38.04 H new ATOM 0 HE2 TYR A 55 10.181 44.610 14.421 1.00 38.80 H new ATOM 0 HH TYR A 55 7.608 45.877 12.634 1.00 40.14 H new ATOM 400 N ALA A 56 8.282 45.284 21.612 1.00 52.77 N ANISOU 400 N ALA A 56 7144 7355 5552 -386 -381 1718 N ATOM 401 CA ALA A 56 7.788 45.270 23.007 1.00 56.05 C ANISOU 401 CA ALA A 56 7764 7695 5836 -471 -381 1681 C ATOM 402 C ALA A 56 7.091 46.594 23.298 1.00 57.58 C ANISOU 402 C ALA A 56 8045 7845 5988 -555 -343 1586 C ATOM 403 O ALA A 56 5.966 46.617 23.798 1.00 57.50 O ANISOU 403 O ALA A 56 8160 7762 5927 -582 -228 1488 O ATOM 404 CB ALA A 56 8.931 45.046 24.013 1.00 56.23 C ANISOU 404 CB ALA A 56 7850 7730 5787 -527 -547 1793 C ATOM 0 H ALA A 56 9.099 45.032 21.519 1.00 52.77 H new ATOM 0 HA ALA A 56 7.165 44.533 23.106 1.00 56.05 H new ATOM 0 HB1 ALA A 56 8.573 45.043 24.914 1.00 56.23 H new ATOM 0 HB2 ALA A 56 9.359 44.195 23.832 1.00 56.23 H new ATOM 0 HB3 ALA A 56 9.582 45.760 23.927 1.00 56.23 H new ATOM 405 N ASN A 57 7.769 47.681 22.938 1.00 60.33 N ANISOU 405 N ASN A 57 8320 8234 6370 -593 -431 1616 N ATOM 406 CA ASN A 57 7.325 49.054 23.176 1.00 63.54 C ANISOU 406 CA ASN A 57 8800 8599 6743 -674 -419 1541 C ATOM 407 C ASN A 57 6.161 49.485 22.314 1.00 62.74 C ANISOU 407 C ASN A 57 8652 8470 6716 -624 -278 1433 C ATOM 408 O ASN A 57 5.209 50.110 22.809 1.00 64.17 O ANISOU 408 O ASN A 57 8948 8577 6856 -671 -197 1333 O ATOM 409 CB ASN A 57 8.482 50.027 22.990 1.00 64.99 C ANISOU 409 CB ASN A 57 8909 8835 6948 -729 -563 1616 C ATOM 410 CG ASN A 57 9.187 50.332 24.314 1.00 71.39 C ANISOU 410 CG ASN A 57 9862 9623 7640 -845 -700 1665 C ATOM 411 OD1 ASN A 57 8.522 50.668 25.316 1.00 77.66 O ANISOU 411 OD1 ASN A 57 10848 10337 8322 -922 -663 1593 O ATOM 412 ND2 ASN A 57 10.532 50.181 24.345 1.00 75.22 N ANISOU 412 ND2 ASN A 57 10257 10173 8151 -860 -860 1787 N ATOM 0 H ASN A 57 8.527 47.639 22.534 1.00 60.33 H new ATOM 0 HA ASN A 57 7.011 49.070 24.094 1.00 63.54 H new ATOM 0 HB2 ASN A 57 9.120 49.654 22.362 1.00 64.99 H new ATOM 0 HB3 ASN A 57 8.151 50.852 22.602 1.00 64.99 H new ATOM 0 HD21 ASN A 57 10.963 50.318 25.076 1.00 75.22 H new ATOM 0 HD22 ASN A 57 10.955 49.948 23.633 1.00 75.22 H new ATOM 413 N SER A 58 6.218 49.117 21.038 1.00 61.86 N ANISOU 413 N SER A 58 8378 8413 6714 -528 -247 1452 N ATOM 414 CA SER A 58 5.085 49.301 20.126 1.00 60.69 C ANISOU 414 CA SER A 58 8177 8239 6642 -467 -125 1357 C ATOM 415 C SER A 58 3.789 48.802 20.770 1.00 60.59 C ANISOU 415 C SER A 58 8277 8147 6595 -468 4 1256 C ATOM 416 O SER A 58 2.728 49.421 20.607 1.00 61.17 O ANISOU 416 O SER A 58 8371 8167 6704 -469 93 1155 O ATOM 417 CB SER A 58 5.345 48.563 18.820 1.00 59.88 C ANISOU 417 CB SER A 58 7916 8201 6635 -362 -108 1399 C ATOM 418 OG SER A 58 6.387 49.203 18.095 1.00 61.81 O ANISOU 418 OG SER A 58 8052 8510 6924 -364 -196 1475 O ATOM 0 H SER A 58 6.909 48.755 20.675 1.00 61.86 H new ATOM 0 HA SER A 58 4.987 50.248 19.939 1.00 60.69 H new ATOM 0 HB2 SER A 58 5.588 47.642 19.004 1.00 59.88 H new ATOM 0 HB3 SER A 58 4.536 48.542 18.286 1.00 59.88 H new ATOM 0 HG SER A 58 7.123 49.052 18.470 1.00 61.81 H new ATOM 419 N LEU A 59 3.900 47.731 21.564 1.00 59.66 N ANISOU 419 N LEU A 59 8239 8017 6412 -474 10 1286 N ATOM 420 CA LEU A 59 2.756 46.930 21.965 1.00 58.78 C ANISOU 420 CA LEU A 59 8206 7841 6287 -458 145 1205 C ATOM 421 C LEU A 59 2.272 47.119 23.429 1.00 60.00 C ANISOU 421 C LEU A 59 8564 7912 6322 -555 191 1153 C ATOM 422 O LEU A 59 1.498 46.314 23.921 1.00 60.30 O ANISOU 422 O LEU A 59 8683 7897 6333 -553 298 1104 O ATOM 423 CB LEU A 59 3.059 45.458 21.662 1.00 58.42 C ANISOU 423 CB LEU A 59 8107 7829 6262 -384 150 1266 C ATOM 424 CG LEU A 59 3.159 44.952 20.197 1.00 56.56 C ANISOU 424 CG LEU A 59 7697 7652 6142 -277 164 1287 C ATOM 425 CD1 LEU A 59 3.887 43.604 20.189 1.00 53.04 C ANISOU 425 CD1 LEU A 59 7225 7238 5690 -223 132 1377 C ATOM 426 CD2 LEU A 59 1.744 44.738 19.612 1.00 53.09 C ANISOU 426 CD2 LEU A 59 7231 7167 5774 -234 302 1173 C ATOM 0 H LEU A 59 4.649 47.453 21.883 1.00 59.66 H new ATOM 0 HA LEU A 59 2.005 47.250 21.442 1.00 58.78 H new ATOM 0 HB2 LEU A 59 3.900 45.245 22.095 1.00 58.42 H new ATOM 0 HB3 LEU A 59 2.373 44.930 22.100 1.00 58.42 H new ATOM 0 HG LEU A 59 3.637 45.608 19.667 1.00 56.56 H new ATOM 0 HD11 LEU A 59 3.955 43.278 19.278 1.00 53.04 H new ATOM 0 HD12 LEU A 59 4.776 43.714 20.560 1.00 53.04 H new ATOM 0 HD13 LEU A 59 3.391 42.965 20.724 1.00 53.04 H new ATOM 0 HD21 LEU A 59 1.816 44.422 18.698 1.00 53.09 H new ATOM 0 HD22 LEU A 59 1.270 44.080 20.144 1.00 53.09 H new ATOM 0 HD23 LEU A 59 1.257 45.577 19.627 1.00 53.09 H new ATOM 427 N LYS A 60 2.720 48.181 24.103 1.00 60.91 N ANISOU 427 N LYS A 60 8768 8011 6363 -643 115 1161 N ATOM 428 CA LYS A 60 2.165 48.576 25.421 1.00 62.65 C ANISOU 428 CA LYS A 60 9198 8141 6467 -742 175 1093 C ATOM 429 C LYS A 60 0.653 48.590 25.389 1.00 61.24 C ANISOU 429 C LYS A 60 9043 7885 6340 -723 366 959 C ATOM 430 O LYS A 60 0.030 47.827 26.089 1.00 62.45 O ANISOU 430 O LYS A 60 9304 7982 6440 -741 469 920 O ATOM 431 CB LYS A 60 2.626 49.975 25.837 1.00 64.38 C ANISOU 431 CB LYS A 60 9485 8344 6632 -831 91 1089 C ATOM 432 CG LYS A 60 4.080 50.100 26.273 1.00 68.41 C ANISOU 432 CG LYS A 60 10021 8907 7064 -889 -102 1211 C ATOM 433 CD LYS A 60 4.406 49.120 27.391 1.00 71.16 C ANISOU 433 CD LYS A 60 10521 9233 7285 -932 -141 1264 C ATOM 434 CE LYS A 60 5.903 49.115 27.624 1.00 74.76 C ANISOU 434 CE LYS A 60 10952 9752 7699 -969 -353 1399 C ATOM 435 NZ LYS A 60 6.310 47.764 28.085 1.00 77.20 N ANISOU 435 NZ LYS A 60 11302 10072 7960 -942 -398 1480 N ATOM 0 H LYS A 60 3.349 48.694 23.819 1.00 60.91 H new ATOM 0 HA LYS A 60 2.489 47.920 26.058 1.00 62.65 H new ATOM 0 HB2 LYS A 60 2.478 50.579 25.093 1.00 64.38 H new ATOM 0 HB3 LYS A 60 2.062 50.278 26.565 1.00 64.38 H new ATOM 0 HG2 LYS A 60 4.663 49.935 25.515 1.00 68.41 H new ATOM 0 HG3 LYS A 60 4.254 51.006 26.573 1.00 68.41 H new ATOM 0 HD2 LYS A 60 3.942 49.373 28.204 1.00 71.16 H new ATOM 0 HD3 LYS A 60 4.101 48.230 27.155 1.00 71.16 H new ATOM 0 HE2 LYS A 60 6.371 49.346 26.806 1.00 74.76 H new ATOM 0 HE3 LYS A 60 6.142 49.782 28.286 1.00 74.76 H new ATOM 0 HZ1 LYS A 60 7.189 47.750 28.225 1.00 77.20 H new ATOM 0 HZ2 LYS A 60 5.886 47.568 28.843 1.00 77.20 H new ATOM 0 HZ3 LYS A 60 6.099 47.162 27.464 1.00 77.20 H new ATOM 436 N LEU A 61 0.070 49.479 24.588 1.00 58.87 N ANISOU 436 N LEU A 61 8643 7579 6148 -690 410 891 N ATOM 437 CA LEU A 61 -1.355 49.460 24.307 1.00 56.43 C ANISOU 437 CA LEU A 61 8303 7207 5932 -651 576 770 C ATOM 438 C LEU A 61 -1.648 48.349 23.331 1.00 54.02 C ANISOU 438 C LEU A 61 7853 6947 5727 -552 609 784 C ATOM 439 O LEU A 61 -0.867 48.115 22.415 1.00 55.15 O ANISOU 439 O LEU A 61 7872 7171 5912 -495 507 865 O ATOM 440 CB LEU A 61 -1.772 50.793 23.669 1.00 56.29 C ANISOU 440 CB LEU A 61 8212 7170 6007 -637 582 708 C ATOM 441 CG LEU A 61 -1.619 52.016 24.573 1.00 56.42 C ANISOU 441 CG LEU A 61 8374 7126 5937 -734 567 676 C ATOM 442 CD1 LEU A 61 -2.013 53.316 23.813 1.00 52.08 C ANISOU 442 CD1 LEU A 61 7740 6554 5494 -707 567 622 C ATOM 443 CD2 LEU A 61 -2.404 51.826 25.903 1.00 54.84 C ANISOU 443 CD2 LEU A 61 8366 6825 5646 -805 709 591 C ATOM 0 H LEU A 61 0.496 50.112 24.192 1.00 58.87 H new ATOM 0 HA LEU A 61 -1.844 49.323 25.133 1.00 56.43 H new ATOM 0 HB2 LEU A 61 -1.244 50.932 22.867 1.00 56.29 H new ATOM 0 HB3 LEU A 61 -2.699 50.727 23.390 1.00 56.29 H new ATOM 0 HG LEU A 61 -0.685 52.111 24.818 1.00 56.42 H new ATOM 0 HD11 LEU A 61 -1.909 54.080 24.402 1.00 52.08 H new ATOM 0 HD12 LEU A 61 -1.439 53.425 23.039 1.00 52.08 H new ATOM 0 HD13 LEU A 61 -2.937 53.254 23.524 1.00 52.08 H new ATOM 0 HD21 LEU A 61 -2.293 52.612 26.460 1.00 54.84 H new ATOM 0 HD22 LEU A 61 -3.346 51.699 25.708 1.00 54.84 H new ATOM 0 HD23 LEU A 61 -2.064 51.048 26.372 1.00 54.84 H new ATOM 444 N PRO A 62 -2.786 47.671 23.478 1.00 52.31 N ANISOU 444 N PRO A 62 7649 6673 5553 -534 757 701 N ATOM 445 CA PRO A 62 -3.194 46.724 22.400 1.00 49.21 C ANISOU 445 CA PRO A 62 7109 6316 5273 -440 788 699 C ATOM 446 C PRO A 62 -3.452 47.430 21.026 1.00 46.75 C ANISOU 446 C PRO A 62 6627 6038 5097 -369 751 675 C ATOM 447 O PRO A 62 -4.145 48.435 20.957 1.00 46.37 O ANISOU 447 O PRO A 62 6568 5942 5109 -379 793 598 O ATOM 448 CB PRO A 62 -4.499 46.135 22.910 1.00 50.10 C ANISOU 448 CB PRO A 62 7273 6346 5417 -454 962 595 C ATOM 449 CG PRO A 62 -4.423 46.284 24.472 1.00 52.36 C ANISOU 449 CG PRO A 62 7776 6566 5554 -558 1013 583 C ATOM 450 CD PRO A 62 -3.607 47.564 24.700 1.00 53.14 C ANISOU 450 CD PRO A 62 7920 6682 5590 -605 897 619 C ATOM 0 HA PRO A 62 -2.495 46.073 22.231 1.00 49.21 H new ATOM 0 HB2 PRO A 62 -5.264 46.609 22.548 1.00 50.10 H new ATOM 0 HB3 PRO A 62 -4.591 45.205 22.649 1.00 50.10 H new ATOM 0 HG2 PRO A 62 -5.308 46.355 24.863 1.00 52.36 H new ATOM 0 HG3 PRO A 62 -3.994 45.515 24.879 1.00 52.36 H new ATOM 0 HD2 PRO A 62 -4.181 48.338 24.814 1.00 53.14 H new ATOM 0 HD3 PRO A 62 -3.056 47.500 25.496 1.00 53.14 H new ATOM 451 N LEU A 63 -2.913 46.881 19.955 1.00 43.44 N ANISOU 451 N LEU A 63 6089 5693 4724 -298 677 742 N ATOM 452 CA LEU A 63 -3.046 47.485 18.620 1.00 40.15 C ANISOU 452 CA LEU A 63 5531 5309 4414 -235 631 734 C ATOM 453 C LEU A 63 -4.105 46.735 17.796 1.00 37.32 C ANISOU 453 C LEU A 63 5079 4934 4168 -167 708 668 C ATOM 454 O LEU A 63 -4.175 45.479 17.851 1.00 37.51 O ANISOU 454 O LEU A 63 5108 4963 4180 -147 750 681 O ATOM 455 CB LEU A 63 -1.671 47.454 17.956 1.00 40.58 C ANISOU 455 CB LEU A 63 5525 5455 4439 -209 500 852 C ATOM 456 CG LEU A 63 -0.518 48.163 18.692 1.00 42.61 C ANISOU 456 CG LEU A 63 5855 5737 4598 -279 401 927 C ATOM 457 CD1 LEU A 63 0.746 48.121 17.918 1.00 39.62 C ANISOU 457 CD1 LEU A 63 5386 5446 4221 -248 288 1037 C ATOM 458 CD2 LEU A 63 -0.818 49.610 19.051 1.00 43.34 C ANISOU 458 CD2 LEU A 63 5999 5781 4688 -336 397 874 C ATOM 0 H LEU A 63 -2.459 46.151 19.969 1.00 43.44 H new ATOM 0 HA LEU A 63 -3.348 48.405 18.684 1.00 40.15 H new ATOM 0 HB2 LEU A 63 -1.420 46.526 17.827 1.00 40.58 H new ATOM 0 HB3 LEU A 63 -1.754 47.850 17.074 1.00 40.58 H new ATOM 0 HG LEU A 63 -0.417 47.663 19.517 1.00 42.61 H new ATOM 0 HD11 LEU A 63 1.444 48.576 18.414 1.00 39.62 H new ATOM 0 HD12 LEU A 63 1.004 47.198 17.770 1.00 39.62 H new ATOM 0 HD13 LEU A 63 0.617 48.561 17.063 1.00 39.62 H new ATOM 0 HD21 LEU A 63 -0.055 49.995 19.510 1.00 43.34 H new ATOM 0 HD22 LEU A 63 -0.996 50.114 18.242 1.00 43.34 H new ATOM 0 HD23 LEU A 63 -1.595 49.645 19.631 1.00 43.34 H new ATOM 459 N ALA A 64 -4.982 47.444 17.090 1.00 32.63 N ANISOU 459 N ALA A 64 4406 4308 3682 -136 726 595 N ATOM 460 CA ALA A 64 -5.835 46.785 16.086 1.00 31.50 C ANISOU 460 CA ALA A 64 4157 4161 3650 -69 759 548 C ATOM 461 C ALA A 64 -5.203 47.121 14.741 1.00 31.62 C ANISOU 461 C ALA A 64 4082 4242 3692 -13 644 610 C ATOM 462 O ALA A 64 -5.042 48.334 14.451 1.00 32.33 O ANISOU 462 O ALA A 64 4157 4330 3797 -18 585 614 O ATOM 463 CB ALA A 64 -7.291 47.255 16.139 1.00 32.53 C ANISOU 463 CB ALA A 64 4250 4209 3900 -67 848 427 C ATOM 0 H ALA A 64 -5.102 48.292 17.170 1.00 32.63 H new ATOM 0 HA ALA A 64 -5.877 45.830 16.249 1.00 31.50 H new ATOM 0 HB1 ALA A 64 -7.806 46.791 15.460 1.00 32.53 H new ATOM 0 HB2 ALA A 64 -7.662 47.061 17.014 1.00 32.53 H new ATOM 0 HB3 ALA A 64 -7.329 48.211 15.977 1.00 32.53 H new ATOM 464 N VAL A 65 -4.785 46.090 13.974 1.00 29.80 N ANISOU 464 N VAL A 65 3804 4063 3455 36 618 661 N ATOM 465 CA VAL A 65 -3.934 46.337 12.736 1.00 28.45 C ANISOU 465 CA VAL A 65 3569 3961 3282 83 517 736 C ATOM 466 C VAL A 65 -4.655 45.663 11.568 1.00 28.74 C ANISOU 466 C VAL A 65 3531 3993 3397 146 525 697 C ATOM 467 O VAL A 65 -5.138 44.515 11.642 1.00 29.14 O ANISOU 467 O VAL A 65 3581 4026 3465 161 588 666 O ATOM 468 CB VAL A 65 -2.487 45.775 12.869 1.00 27.19 C ANISOU 468 CB VAL A 65 3429 3871 3031 83 470 849 C ATOM 469 CG1 VAL A 65 -1.576 46.139 11.629 1.00 27.28 C ANISOU 469 CG1 VAL A 65 3374 3949 3043 123 386 924 C ATOM 470 CG2 VAL A 65 -1.777 46.299 14.133 1.00 27.64 C ANISOU 470 CG2 VAL A 65 3568 3929 3004 11 448 890 C ATOM 0 H VAL A 65 -4.965 45.264 14.130 1.00 29.80 H new ATOM 0 HA VAL A 65 -3.833 47.292 12.602 1.00 28.45 H new ATOM 0 HB VAL A 65 -2.599 44.813 12.920 1.00 27.19 H new ATOM 0 HG11 VAL A 65 -0.689 45.768 11.759 1.00 27.28 H new ATOM 0 HG12 VAL A 65 -1.966 45.769 10.821 1.00 27.28 H new ATOM 0 HG13 VAL A 65 -1.514 47.103 11.545 1.00 27.28 H new ATOM 0 HG21 VAL A 65 -0.882 45.927 14.179 1.00 27.64 H new ATOM 0 HG22 VAL A 65 -1.723 47.267 14.097 1.00 27.64 H new ATOM 0 HG23 VAL A 65 -2.278 46.033 14.920 1.00 27.64 H new ATOM 471 N GLU A 66 -4.697 46.345 10.448 1.00 29.68 N ANISOU 471 N GLU A 66 3597 4125 3557 181 457 702 N ATOM 472 CA GLU A 66 -5.432 45.862 9.361 1.00 31.43 C ANISOU 472 CA GLU A 66 3761 4333 3846 231 449 661 C ATOM 473 C GLU A 66 -4.730 46.412 8.106 1.00 29.96 C ANISOU 473 C GLU A 66 3551 4193 3638 265 357 724 C ATOM 474 O GLU A 66 -4.393 47.616 8.042 1.00 28.43 O ANISOU 474 O GLU A 66 3363 4002 3436 247 303 748 O ATOM 475 CB GLU A 66 -6.782 46.462 9.423 1.00 33.87 C ANISOU 475 CB GLU A 66 4036 4570 4262 228 467 561 C ATOM 476 CG GLU A 66 -7.671 45.907 8.445 1.00 43.15 C ANISOU 476 CG GLU A 66 5153 5724 5519 271 452 510 C ATOM 477 CD GLU A 66 -9.108 46.308 8.699 1.00 55.13 C ANISOU 477 CD GLU A 66 6618 7162 7167 266 485 404 C ATOM 478 OE1 GLU A 66 -9.343 47.455 9.154 1.00 59.08 O ANISOU 478 OE1 GLU A 66 7119 7626 7701 249 482 380 O ATOM 479 OE2 GLU A 66 -9.989 45.469 8.394 1.00 59.62 O ANISOU 479 OE2 GLU A 66 7141 7702 7811 281 514 345 O ATOM 0 H GLU A 66 -4.297 47.094 10.315 1.00 29.68 H new ATOM 0 HA GLU A 66 -5.492 44.894 9.357 1.00 31.43 H new ATOM 0 HB2 GLU A 66 -7.154 46.326 10.309 1.00 33.87 H new ATOM 0 HB3 GLU A 66 -6.714 47.420 9.288 1.00 33.87 H new ATOM 0 HG2 GLU A 66 -7.404 46.203 7.561 1.00 43.15 H new ATOM 0 HG3 GLU A 66 -7.599 44.940 8.454 1.00 43.15 H new ATOM 480 N LEU A 67 -4.473 45.495 7.179 1.00 28.21 N ANISOU 480 N LEU A 67 3316 4004 3401 308 350 750 N ATOM 481 CA LEU A 67 -4.130 45.895 5.779 1.00 28.43 C ANISOU 481 CA LEU A 67 3328 4057 3417 343 276 787 C ATOM 482 C LEU A 67 -5.319 46.590 5.158 1.00 29.73 C ANISOU 482 C LEU A 67 3466 4165 3666 357 226 715 C ATOM 483 O LEU A 67 -6.448 46.156 5.333 1.00 27.97 O ANISOU 483 O LEU A 67 3216 3892 3521 362 253 634 O ATOM 484 CB LEU A 67 -3.856 44.644 4.948 1.00 29.25 C ANISOU 484 CB LEU A 67 3435 4187 3491 386 296 807 C ATOM 485 CG LEU A 67 -2.556 43.924 5.157 1.00 30.40 C ANISOU 485 CG LEU A 67 3596 4390 3563 394 332 892 C ATOM 486 CD1 LEU A 67 -2.479 42.756 4.146 1.00 33.41 C ANISOU 486 CD1 LEU A 67 3986 4781 3928 444 356 895 C ATOM 487 CD2 LEU A 67 -1.342 44.891 4.970 1.00 30.98 C ANISOU 487 CD2 LEU A 67 3666 4516 3588 380 288 981 C ATOM 0 H LEU A 67 -4.487 44.647 7.319 1.00 28.21 H new ATOM 0 HA LEU A 67 -3.354 46.476 5.797 1.00 28.43 H new ATOM 0 HB2 LEU A 67 -4.574 44.014 5.116 1.00 29.25 H new ATOM 0 HB3 LEU A 67 -3.910 44.893 4.012 1.00 29.25 H new ATOM 0 HG LEU A 67 -2.516 43.583 6.064 1.00 30.40 H new ATOM 0 HD11 LEU A 67 -1.644 42.278 4.266 1.00 33.41 H new ATOM 0 HD12 LEU A 67 -3.222 42.150 4.294 1.00 33.41 H new ATOM 0 HD13 LEU A 67 -2.523 43.106 3.243 1.00 33.41 H new ATOM 0 HD21 LEU A 67 -0.515 44.403 5.110 1.00 30.98 H new ATOM 0 HD22 LEU A 67 -1.354 45.256 4.071 1.00 30.98 H new ATOM 0 HD23 LEU A 67 -1.403 45.615 5.613 1.00 30.98 H new ATOM 488 N THR A 68 -5.094 47.744 4.502 1.00 26.99 N ANISOU 488 N THR A 68 3124 3818 3314 359 150 744 N ATOM 489 CA THR A 68 -6.170 48.457 3.877 1.00 26.83 C ANISOU 489 CA THR A 68 3079 3738 3376 378 85 686 C ATOM 490 C THR A 68 -6.118 48.409 2.342 1.00 27.50 C ANISOU 490 C THR A 68 3181 3832 3436 415 6 712 C ATOM 491 O THR A 68 -7.032 48.945 1.686 1.00 26.26 O ANISOU 491 O THR A 68 3008 3622 3346 435 -70 669 O ATOM 492 CB THR A 68 -6.129 49.933 4.291 1.00 27.95 C ANISOU 492 CB THR A 68 3230 3852 3538 352 48 692 C ATOM 493 OG1 THR A 68 -4.797 50.437 4.062 1.00 26.34 O ANISOU 493 OG1 THR A 68 3065 3703 3238 333 24 788 O ATOM 494 CG2 THR A 68 -6.403 50.069 5.776 1.00 30.18 C ANISOU 494 CG2 THR A 68 3510 4107 3849 313 125 648 C ATOM 0 H THR A 68 -4.321 48.112 4.419 1.00 26.99 H new ATOM 0 HA THR A 68 -6.985 48.021 4.172 1.00 26.83 H new ATOM 0 HB THR A 68 -6.794 50.419 3.779 1.00 27.95 H new ATOM 0 HG1 THR A 68 -4.510 50.799 4.763 1.00 26.34 H new ATOM 0 HG21 THR A 68 -6.375 51.006 6.026 1.00 30.18 H new ATOM 0 HG22 THR A 68 -7.280 49.707 5.978 1.00 30.18 H new ATOM 0 HG23 THR A 68 -5.730 49.581 6.275 1.00 30.18 H new ATOM 495 N GLN A 69 -5.100 47.758 1.761 1.00 26.04 N ANISOU 495 N GLN A 69 3031 3705 3158 425 23 780 N ATOM 496 CA GLN A 69 -5.090 47.455 0.301 1.00 27.73 C ANISOU 496 CA GLN A 69 3282 3922 3333 458 -30 795 C ATOM 497 C GLN A 69 -4.277 46.207 0.112 1.00 27.50 C ANISOU 497 C GLN A 69 3273 3943 3231 473 43 833 C ATOM 498 O GLN A 69 -3.697 45.697 1.079 1.00 27.41 O ANISOU 498 O GLN A 69 3245 3964 3207 460 117 855 O ATOM 499 CB GLN A 69 -4.427 48.616 -0.501 1.00 23.59 C ANISOU 499 CB GLN A 69 2802 3409 2754 452 -96 862 C ATOM 500 CG GLN A 69 -5.358 49.793 -0.673 1.00 28.15 C ANISOU 500 CG GLN A 69 3372 3921 3404 453 -188 824 C ATOM 501 CD GLN A 69 -4.670 50.822 -1.580 1.00 31.84 C ANISOU 501 CD GLN A 69 3902 4393 3802 445 -252 896 C ATOM 502 OE1 GLN A 69 -3.519 50.599 -1.983 1.00 28.12 O ANISOU 502 OE1 GLN A 69 3468 3977 3237 436 -211 969 O ATOM 503 NE2 GLN A 69 -5.355 51.863 -1.925 1.00 28.05 N ANISOU 503 NE2 GLN A 69 3432 3853 3372 451 -344 878 N ATOM 0 H GLN A 69 -4.405 47.481 2.185 1.00 26.04 H new ATOM 0 HA GLN A 69 -5.999 47.345 -0.020 1.00 27.73 H new ATOM 0 HB2 GLN A 69 -3.623 48.906 -0.043 1.00 23.59 H new ATOM 0 HB3 GLN A 69 -4.155 48.291 -1.373 1.00 23.59 H new ATOM 0 HG2 GLN A 69 -6.198 49.505 -1.064 1.00 28.15 H new ATOM 0 HG3 GLN A 69 -5.567 50.188 0.188 1.00 28.15 H new ATOM 0 HE21 GLN A 69 -6.151 51.975 -1.619 1.00 28.05 H new ATOM 0 HE22 GLN A 69 -5.015 52.444 -2.460 1.00 28.05 H new ATOM 504 N GLU A 70 -4.317 45.650 -1.117 1.00 29.04 N ANISOU 504 N GLU A 70 3515 4136 3385 501 19 834 N ATOM 505 CA GLU A 70 -3.459 44.554 -1.503 1.00 27.27 C ANISOU 505 CA GLU A 70 3322 3952 3087 521 91 874 C ATOM 506 C GLU A 70 -1.990 44.861 -1.286 1.00 27.40 C ANISOU 506 C GLU A 70 3339 4031 3042 513 140 969 C ATOM 507 O GLU A 70 -1.552 45.994 -1.429 1.00 28.65 O ANISOU 507 O GLU A 70 3503 4201 3183 491 101 1013 O ATOM 508 CB GLU A 70 -3.680 44.233 -3.018 1.00 30.16 C ANISOU 508 CB GLU A 70 3762 4297 3400 545 46 865 C ATOM 509 CG GLU A 70 -3.136 45.345 -3.979 1.00 28.37 C ANISOU 509 CG GLU A 70 3593 4077 3108 538 -11 924 C ATOM 510 CD GLU A 70 -3.791 45.315 -5.381 1.00 35.43 C ANISOU 510 CD GLU A 70 4573 4926 3963 551 -96 895 C ATOM 511 OE1 GLU A 70 -3.130 45.003 -6.371 1.00 37.54 O ANISOU 511 OE1 GLU A 70 4924 5206 4133 560 -68 933 O ATOM 512 OE2 GLU A 70 -5.002 45.570 -5.467 1.00 36.71 O ANISOU 512 OE2 GLU A 70 4718 5033 4196 550 -191 831 O ATOM 0 H GLU A 70 -4.851 45.911 -1.739 1.00 29.04 H new ATOM 0 HA GLU A 70 -3.693 43.797 -0.944 1.00 27.27 H new ATOM 0 HB2 GLU A 70 -3.246 43.392 -3.230 1.00 30.16 H new ATOM 0 HB3 GLU A 70 -4.629 44.111 -3.180 1.00 30.16 H new ATOM 0 HG2 GLU A 70 -3.288 46.214 -3.576 1.00 28.37 H new ATOM 0 HG3 GLU A 70 -2.176 45.240 -4.075 1.00 28.37 H new ATOM 513 N VAL A 71 -1.217 43.821 -0.946 1.00 25.69 N ANISOU 513 N VAL A 71 3113 3851 2799 530 226 1001 N ATOM 514 CA VAL A 71 0.192 43.906 -0.730 1.00 26.19 C ANISOU 514 CA VAL A 71 3158 3973 2822 528 276 1091 C ATOM 515 C VAL A 71 0.846 44.004 -2.109 1.00 26.57 C ANISOU 515 C VAL A 71 3257 4035 2802 547 288 1135 C ATOM 516 O VAL A 71 0.392 43.382 -3.098 1.00 29.33 O ANISOU 516 O VAL A 71 3667 4355 3120 574 291 1098 O ATOM 517 CB VAL A 71 0.704 42.577 -0.036 1.00 24.83 C ANISOU 517 CB VAL A 71 2961 3822 2653 554 362 1107 C ATOM 518 CG1 VAL A 71 2.279 42.581 0.042 1.00 28.05 C ANISOU 518 CG1 VAL A 71 3335 4291 3032 562 410 1209 C ATOM 519 CG2 VAL A 71 0.024 42.379 1.332 1.00 26.97 C ANISOU 519 CG2 VAL A 71 3202 4069 2975 530 362 1062 C ATOM 0 H VAL A 71 -1.529 43.027 -0.836 1.00 25.69 H new ATOM 0 HA VAL A 71 0.407 44.667 -0.169 1.00 26.19 H new ATOM 0 HB VAL A 71 0.452 41.810 -0.573 1.00 24.83 H new ATOM 0 HG11 VAL A 71 2.584 41.765 0.468 1.00 28.05 H new ATOM 0 HG12 VAL A 71 2.647 42.635 -0.854 1.00 28.05 H new ATOM 0 HG13 VAL A 71 2.576 43.346 0.560 1.00 28.05 H new ATOM 0 HG21 VAL A 71 0.350 41.562 1.740 1.00 26.97 H new ATOM 0 HG22 VAL A 71 0.230 43.132 1.908 1.00 26.97 H new ATOM 0 HG23 VAL A 71 -0.936 42.318 1.210 1.00 26.97 H new ATOM 520 N ARG A 72 1.885 44.785 -2.197 1.00 26.61 N ANISOU 520 N ARG A 72 3247 4081 2782 527 296 1211 N ATOM 521 CA ARG A 72 2.696 44.794 -3.458 1.00 28.45 C ANISOU 521 CA ARG A 72 3530 4331 2948 541 338 1262 C ATOM 522 C ARG A 72 3.974 44.053 -3.169 1.00 31.27 C ANISOU 522 C ARG A 72 3835 4741 3307 564 438 1327 C ATOM 523 O ARG A 72 4.729 44.446 -2.265 1.00 32.69 O ANISOU 523 O ARG A 72 3939 4960 3521 540 441 1382 O ATOM 524 CB ARG A 72 3.009 46.232 -3.974 1.00 28.50 C ANISOU 524 CB ARG A 72 3563 4340 2926 500 287 1305 C ATOM 525 CG ARG A 72 1.893 47.126 -4.539 1.00 28.42 C ANISOU 525 CG ARG A 72 3618 4272 2910 483 179 1257 C ATOM 526 CD ARG A 72 0.577 47.249 -3.698 1.00 24.80 C ANISOU 526 CD ARG A 72 3126 3770 2528 480 104 1177 C ATOM 527 NE ARG A 72 -0.188 48.321 -4.312 1.00 29.89 N ANISOU 527 NE ARG A 72 3821 4363 3174 466 1 1156 N ATOM 528 CZ ARG A 72 -1.178 48.999 -3.746 1.00 30.43 C ANISOU 528 CZ ARG A 72 3861 4387 3314 455 -76 1105 C ATOM 529 NH1 ARG A 72 -1.605 48.705 -2.473 1.00 29.40 N ANISOU 529 NH1 ARG A 72 3657 4256 3259 451 -53 1060 N ATOM 530 NH2 ARG A 72 -1.738 50.013 -4.425 1.00 25.86 N ANISOU 530 NH2 ARG A 72 3332 3758 2736 449 -174 1099 N ATOM 0 H ARG A 72 2.159 45.315 -1.577 1.00 26.61 H new ATOM 0 HA ARG A 72 2.185 44.368 -4.164 1.00 28.45 H new ATOM 0 HB2 ARG A 72 3.417 46.716 -3.239 1.00 28.50 H new ATOM 0 HB3 ARG A 72 3.683 46.146 -4.666 1.00 28.50 H new ATOM 0 HG2 ARG A 72 2.255 48.017 -4.662 1.00 28.42 H new ATOM 0 HG3 ARG A 72 1.657 46.792 -5.419 1.00 28.42 H new ATOM 0 HD2 ARG A 72 0.079 46.417 -3.708 1.00 24.80 H new ATOM 0 HD3 ARG A 72 0.775 47.450 -2.770 1.00 24.80 H new ATOM 0 HE ARG A 72 0.021 48.536 -5.118 1.00 29.89 H new ATOM 0 HH11 ARG A 72 -1.229 48.072 -2.029 1.00 29.40 H new ATOM 0 HH12 ARG A 72 -2.248 49.154 -2.121 1.00 29.40 H new ATOM 0 HH21 ARG A 72 -1.454 50.212 -5.212 1.00 25.86 H new ATOM 0 HH22 ARG A 72 -2.381 50.463 -4.073 1.00 25.86 H new ATOM 531 N ALA A 73 4.203 42.964 -3.925 1.00 30.63 N ANISOU 531 N ALA A 73 3794 4653 3191 611 517 1321 N ATOM 532 CA ALA A 73 5.338 42.021 -3.682 1.00 33.04 C ANISOU 532 CA ALA A 73 4045 4995 3514 651 623 1376 C ATOM 533 C ALA A 73 6.055 41.771 -4.996 1.00 33.70 C ANISOU 533 C ALA A 73 4185 5081 3539 678 713 1406 C ATOM 534 O ALA A 73 5.436 41.305 -5.984 1.00 36.50 O ANISOU 534 O ALA A 73 4643 5392 3834 697 725 1352 O ATOM 535 CB ALA A 73 4.838 40.686 -3.084 1.00 29.28 C ANISOU 535 CB ALA A 73 3564 4495 3067 692 651 1328 C ATOM 0 H ALA A 73 3.710 42.745 -4.594 1.00 30.63 H new ATOM 0 HA ALA A 73 5.948 42.419 -3.041 1.00 33.04 H new ATOM 0 HB1 ALA A 73 5.593 40.094 -2.937 1.00 29.28 H new ATOM 0 HB2 ALA A 73 4.392 40.856 -2.240 1.00 29.28 H new ATOM 0 HB3 ALA A 73 4.216 40.268 -3.700 1.00 29.28 H new ATOM 536 N VAL A 74 7.324 42.142 -5.040 1.00 34.92 N ANISOU 536 N VAL A 74 4277 5283 3709 672 774 1488 N ATOM 537 CA VAL A 74 8.114 41.963 -6.275 1.00 37.29 C ANISOU 537 CA VAL A 74 4627 5584 3958 693 884 1520 C ATOM 538 C VAL A 74 9.559 41.919 -5.948 1.00 37.89 C ANISOU 538 C VAL A 74 4586 5714 4096 705 971 1608 C ATOM 539 O VAL A 74 10.031 42.670 -5.113 1.00 38.09 O ANISOU 539 O VAL A 74 4515 5779 4177 665 918 1658 O ATOM 540 CB VAL A 74 7.808 43.048 -7.364 1.00 37.23 C ANISOU 540 CB VAL A 74 4725 5553 3867 646 846 1516 C ATOM 541 CG1 VAL A 74 8.263 44.480 -6.918 1.00 36.55 C ANISOU 541 CG1 VAL A 74 4576 5502 3811 581 785 1575 C ATOM 542 CG2 VAL A 74 8.435 42.656 -8.669 1.00 41.14 C ANISOU 542 CG2 VAL A 74 5306 6035 4290 669 972 1532 C ATOM 0 H VAL A 74 7.752 42.495 -4.383 1.00 34.92 H new ATOM 0 HA VAL A 74 7.849 41.116 -6.666 1.00 37.29 H new ATOM 0 HB VAL A 74 6.846 43.091 -7.480 1.00 37.23 H new ATOM 0 HG11 VAL A 74 8.056 45.118 -7.618 1.00 36.55 H new ATOM 0 HG12 VAL A 74 7.796 44.730 -6.105 1.00 36.55 H new ATOM 0 HG13 VAL A 74 9.219 44.480 -6.754 1.00 36.55 H new ATOM 0 HG21 VAL A 74 8.241 43.332 -9.337 1.00 41.14 H new ATOM 0 HG22 VAL A 74 9.395 42.579 -8.557 1.00 41.14 H new ATOM 0 HG23 VAL A 74 8.074 41.803 -8.958 1.00 41.14 H new ATOM 543 N ALA A 75 10.251 41.001 -6.619 1.00 40.94 N ANISOU 543 N ALA A 75 4982 6095 4477 761 1105 1623 N ATOM 544 CA ALA A 75 11.682 40.854 -6.543 1.00 43.86 C ANISOU 544 CA ALA A 75 5237 6509 4917 784 1212 1705 C ATOM 545 C ALA A 75 11.884 40.293 -5.110 1.00 44.16 C ANISOU 545 C ALA A 75 5151 6573 5055 810 1162 1729 C ATOM 546 O ALA A 75 11.362 39.184 -4.774 1.00 44.68 O ANISOU 546 O ALA A 75 5244 6607 5127 862 1167 1684 O ATOM 547 CB ALA A 75 12.406 42.203 -6.826 1.00 43.89 C ANISOU 547 CB ALA A 75 5202 6549 4924 715 1209 1770 C ATOM 0 H ALA A 75 9.879 40.432 -7.146 1.00 40.94 H new ATOM 0 HA ALA A 75 12.068 40.266 -7.211 1.00 43.86 H new ATOM 0 HB1 ALA A 75 13.366 42.074 -6.768 1.00 43.89 H new ATOM 0 HB2 ALA A 75 12.175 42.514 -7.715 1.00 43.89 H new ATOM 0 HB3 ALA A 75 12.129 42.863 -6.171 1.00 43.89 H new ATOM 548 N ASN A 76 12.567 41.060 -4.274 1.00 44.10 N ANISOU 548 N ASN A 76 5024 6616 5116 767 1105 1796 N ATOM 549 CA ASN A 76 12.729 40.715 -2.874 1.00 41.03 C ANISOU 549 CA ASN A 76 4537 6249 4804 776 1032 1823 C ATOM 550 C ASN A 76 12.202 41.797 -1.937 1.00 39.24 C ANISOU 550 C ASN A 76 4303 6037 4572 696 888 1818 C ATOM 551 O ASN A 76 12.796 42.095 -0.863 1.00 36.96 O ANISOU 551 O ASN A 76 3914 5785 4346 667 823 1874 O ATOM 552 CB ASN A 76 14.200 40.498 -2.642 1.00 43.53 C ANISOU 552 CB ASN A 76 4707 6611 5222 803 1097 1917 C ATOM 553 CG ASN A 76 14.733 39.355 -3.445 1.00 45.13 C ANISOU 553 CG ASN A 76 4910 6792 5447 892 1250 1920 C ATOM 554 OD1 ASN A 76 15.486 39.595 -4.401 1.00 54.82 O ANISOU 554 OD1 ASN A 76 6120 8029 6680 895 1362 1951 O ATOM 555 ND2 ASN A 76 14.299 38.116 -3.149 1.00 45.10 N ANISOU 555 ND2 ASN A 76 4940 6749 5446 961 1268 1883 N ATOM 0 H ASN A 76 12.949 41.795 -4.503 1.00 44.10 H new ATOM 0 HA ASN A 76 12.212 39.918 -2.679 1.00 41.03 H new ATOM 0 HB2 ASN A 76 14.685 41.306 -2.871 1.00 43.53 H new ATOM 0 HB3 ASN A 76 14.356 40.330 -1.699 1.00 43.53 H new ATOM 0 HD21 ASN A 76 14.543 37.448 -3.632 1.00 45.10 H new ATOM 0 HD22 ASN A 76 13.777 37.992 -2.477 1.00 45.10 H new ATOM 556 N GLU A 77 11.143 42.464 -2.376 1.00 36.09 N ANISOU 556 N GLU A 77 4010 5605 4097 656 835 1754 N ATOM 557 CA GLU A 77 10.579 43.518 -1.547 1.00 37.00 C ANISOU 557 CA GLU A 77 4126 5722 4208 585 711 1740 C ATOM 558 C GLU A 77 9.079 43.487 -1.528 1.00 33.74 C ANISOU 558 C GLU A 77 3816 5257 3748 581 650 1645 C ATOM 559 O GLU A 77 8.443 42.998 -2.485 1.00 34.34 O ANISOU 559 O GLU A 77 3978 5295 3774 615 689 1591 O ATOM 560 CB GLU A 77 10.965 44.882 -2.093 1.00 37.81 C ANISOU 560 CB GLU A 77 4233 5842 4293 519 691 1776 C ATOM 561 CG GLU A 77 12.214 44.783 -2.807 1.00 45.73 C ANISOU 561 CG GLU A 77 5176 6877 5321 534 797 1846 C ATOM 562 CD GLU A 77 12.890 46.136 -3.020 1.00 52.57 C ANISOU 562 CD GLU A 77 6010 7770 6196 455 777 1904 C ATOM 563 OE1 GLU A 77 12.283 47.178 -2.690 1.00 46.59 O ANISOU 563 OE1 GLU A 77 5296 6997 5411 393 675 1882 O ATOM 564 OE2 GLU A 77 14.068 46.122 -3.467 1.00 55.47 O ANISOU 564 OE2 GLU A 77 6300 8171 6607 457 870 1972 O ATOM 0 H GLU A 77 10.746 42.328 -3.127 1.00 36.09 H new ATOM 0 HA GLU A 77 10.928 43.369 -0.654 1.00 37.00 H new ATOM 0 HB2 GLU A 77 10.270 45.212 -2.683 1.00 37.81 H new ATOM 0 HB3 GLU A 77 11.047 45.520 -1.367 1.00 37.81 H new ATOM 0 HG2 GLU A 77 12.815 44.200 -2.317 1.00 45.73 H new ATOM 0 HG3 GLU A 77 12.056 44.367 -3.669 1.00 45.73 H new ATOM 565 N ALA A 78 8.515 44.061 -0.460 1.00 32.86 N ANISOU 565 N ALA A 78 3695 5140 3651 535 554 1623 N ATOM 566 CA ALA A 78 7.082 44.183 -0.415 1.00 32.27 C ANISOU 566 CA ALA A 78 3698 5012 3549 526 498 1533 C ATOM 567 C ALA A 78 6.723 45.535 0.195 1.00 32.27 C ANISOU 567 C ALA A 78 3700 5007 3556 456 405 1526 C ATOM 568 O ALA A 78 7.440 46.093 1.097 1.00 32.85 O ANISOU 568 O ALA A 78 3713 5113 3656 411 371 1580 O ATOM 569 CB ALA A 78 6.527 43.026 0.393 1.00 31.52 C ANISOU 569 CB ALA A 78 3604 4896 3475 561 510 1490 C ATOM 0 H ALA A 78 8.939 44.372 0.221 1.00 32.86 H new ATOM 0 HA ALA A 78 6.693 44.145 -1.303 1.00 32.27 H new ATOM 0 HB1 ALA A 78 5.560 43.093 0.433 1.00 31.52 H new ATOM 0 HB2 ALA A 78 6.775 42.188 -0.028 1.00 31.52 H new ATOM 0 HB3 ALA A 78 6.890 43.055 1.292 1.00 31.52 H new ATOM 570 N ALA A 79 5.631 46.095 -0.276 1.00 29.47 N ANISOU 570 N ALA A 79 3413 4606 3178 444 357 1461 N ATOM 571 CA ALA A 79 5.184 47.321 0.352 1.00 29.94 C ANISOU 571 CA ALA A 79 3478 4647 3252 386 275 1445 C ATOM 572 C ALA A 79 3.718 47.127 0.645 1.00 28.11 C ANISOU 572 C ALA A 79 3285 4357 3037 398 239 1349 C ATOM 573 O ALA A 79 3.019 46.347 -0.090 1.00 27.67 O ANISOU 573 O ALA A 79 3269 4274 2971 442 259 1298 O ATOM 574 CB ALA A 79 5.426 48.589 -0.554 1.00 28.77 C ANISOU 574 CB ALA A 79 3364 4492 3074 350 242 1477 C ATOM 0 H ALA A 79 5.151 45.802 -0.927 1.00 29.47 H new ATOM 0 HA ALA A 79 5.691 47.491 1.161 1.00 29.94 H new ATOM 0 HB1 ALA A 79 5.112 49.382 -0.092 1.00 28.77 H new ATOM 0 HB2 ALA A 79 6.374 48.678 -0.740 1.00 28.77 H new ATOM 0 HB3 ALA A 79 4.942 48.488 -1.388 1.00 28.77 H new ATOM 575 N PHE A 80 3.278 47.765 1.737 1.00 28.22 N ANISOU 575 N PHE A 80 3289 4352 3081 356 192 1322 N ATOM 576 CA PHE A 80 1.863 47.594 2.147 1.00 27.45 C ANISOU 576 CA PHE A 80 3215 4197 3019 364 172 1226 C ATOM 577 C PHE A 80 1.308 48.795 2.939 1.00 26.34 C ANISOU 577 C PHE A 80 3081 4019 2908 314 116 1193 C ATOM 578 O PHE A 80 2.043 49.421 3.721 1.00 26.55 O ANISOU 578 O PHE A 80 3093 4068 2924 267 103 1239 O ATOM 579 CB PHE A 80 1.677 46.216 2.879 1.00 27.30 C ANISOU 579 CB PHE A 80 3181 4180 3012 391 229 1200 C ATOM 580 CG PHE A 80 2.532 46.028 4.156 1.00 28.18 C ANISOU 580 CG PHE A 80 3262 4326 3117 361 245 1253 C ATOM 581 CD1 PHE A 80 1.954 46.189 5.424 1.00 29.39 C ANISOU 581 CD1 PHE A 80 3430 4450 3288 324 236 1210 C ATOM 582 CD2 PHE A 80 3.876 45.627 4.079 1.00 29.67 C ANISOU 582 CD2 PHE A 80 3412 4573 3288 373 270 1342 C ATOM 583 CE1 PHE A 80 2.735 45.945 6.648 1.00 25.10 C ANISOU 583 CE1 PHE A 80 2879 3933 2725 292 238 1261 C ATOM 584 CE2 PHE A 80 4.672 45.381 5.238 1.00 29.38 C ANISOU 584 CE2 PHE A 80 3346 4566 3252 349 265 1396 C ATOM 585 CZ PHE A 80 4.082 45.548 6.541 1.00 30.24 C ANISOU 585 CZ PHE A 80 3488 4644 3360 306 242 1355 C ATOM 0 H PHE A 80 3.752 48.279 2.238 1.00 28.22 H new ATOM 0 HA PHE A 80 1.319 47.574 1.344 1.00 27.45 H new ATOM 0 HB2 PHE A 80 0.742 46.115 3.115 1.00 27.30 H new ATOM 0 HB3 PHE A 80 1.891 45.504 2.256 1.00 27.30 H new ATOM 0 HD1 PHE A 80 1.065 46.454 5.492 1.00 29.39 H new ATOM 0 HD2 PHE A 80 4.262 45.518 3.240 1.00 29.67 H new ATOM 0 HE1 PHE A 80 2.342 46.052 7.484 1.00 25.10 H new ATOM 0 HE2 PHE A 80 5.560 45.116 5.153 1.00 29.38 H new ATOM 0 HZ PHE A 80 4.587 45.395 7.307 1.00 30.24 H new ATOM 586 N ALA A 81 0.029 49.117 2.702 1.00 23.96 N ANISOU 586 N ALA A 81 2799 3656 2647 326 83 1114 N ATOM 587 CA ALA A 81 -0.666 50.210 3.322 1.00 24.95 C ANISOU 587 CA ALA A 81 2933 3731 2816 293 41 1069 C ATOM 588 C ALA A 81 -1.574 49.567 4.328 1.00 24.00 C ANISOU 588 C ALA A 81 2800 3577 2743 294 84 993 C ATOM 589 O ALA A 81 -2.180 48.487 4.093 1.00 26.61 O ANISOU 589 O ALA A 81 3120 3897 3094 330 117 949 O ATOM 590 CB ALA A 81 -1.507 51.025 2.299 1.00 25.43 C ANISOU 590 CB ALA A 81 3016 3737 2907 313 -28 1034 C ATOM 0 H ALA A 81 -0.462 48.676 2.151 1.00 23.96 H new ATOM 0 HA ALA A 81 -0.041 50.838 3.717 1.00 24.95 H new ATOM 0 HB1 ALA A 81 -1.959 51.751 2.757 1.00 25.43 H new ATOM 0 HB2 ALA A 81 -0.922 51.388 1.616 1.00 25.43 H new ATOM 0 HB3 ALA A 81 -2.165 50.445 1.886 1.00 25.43 H new ATOM 591 N PHE A 82 -1.613 50.160 5.493 1.00 23.74 N ANISOU 591 N PHE A 82 2775 3524 2719 248 91 978 N ATOM 592 CA PHE A 82 -2.408 49.521 6.548 1.00 24.75 C ANISOU 592 CA PHE A 82 2903 3618 2881 241 151 908 C ATOM 593 C PHE A 82 -2.741 50.624 7.558 1.00 27.35 C ANISOU 593 C PHE A 82 3259 3899 3232 190 148 872 C ATOM 594 O PHE A 82 -2.257 51.786 7.426 1.00 26.37 O ANISOU 594 O PHE A 82 3152 3775 3092 163 94 909 O ATOM 595 CB PHE A 82 -1.566 48.364 7.165 1.00 24.12 C ANISOU 595 CB PHE A 82 2828 3590 2745 236 201 958 C ATOM 596 CG PHE A 82 -0.291 48.778 7.841 1.00 28.33 C ANISOU 596 CG PHE A 82 3376 4170 3219 190 181 1041 C ATOM 597 CD1 PHE A 82 -0.142 48.658 9.222 1.00 30.73 C ANISOU 597 CD1 PHE A 82 3716 4465 3494 142 205 1038 C ATOM 598 CD2 PHE A 82 0.781 49.300 7.109 1.00 26.70 C ANISOU 598 CD2 PHE A 82 3149 4013 2982 187 135 1123 C ATOM 599 CE1 PHE A 82 1.108 49.001 9.847 1.00 30.90 C ANISOU 599 CE1 PHE A 82 3749 4532 3459 94 165 1122 C ATOM 600 CE2 PHE A 82 1.963 49.681 7.706 1.00 29.21 C ANISOU 600 CE2 PHE A 82 3465 4374 3259 139 108 1200 C ATOM 601 CZ PHE A 82 2.167 49.559 9.046 1.00 30.95 C ANISOU 601 CZ PHE A 82 3715 4590 3453 93 112 1203 C ATOM 0 H PHE A 82 -1.216 50.893 5.703 1.00 23.74 H new ATOM 0 HA PHE A 82 -3.234 49.127 6.227 1.00 24.75 H new ATOM 0 HB2 PHE A 82 -2.117 47.893 7.810 1.00 24.12 H new ATOM 0 HB3 PHE A 82 -1.350 47.732 6.461 1.00 24.12 H new ATOM 0 HD1 PHE A 82 -0.852 48.356 9.741 1.00 30.73 H new ATOM 0 HD2 PHE A 82 0.693 49.393 6.188 1.00 26.70 H new ATOM 0 HE1 PHE A 82 1.231 48.864 10.759 1.00 30.90 H new ATOM 0 HE2 PHE A 82 2.642 50.032 7.177 1.00 29.21 H new ATOM 0 HZ PHE A 82 2.968 49.829 9.434 1.00 30.95 H new ATOM 602 N THR A 83 -3.469 50.243 8.614 1.00 27.57 N ANISOU 602 N THR A 83 3301 3886 3287 172 213 805 N ATOM 603 CA THR A 83 -3.734 51.167 9.759 1.00 29.14 C ANISOU 603 CA THR A 83 3546 4035 3492 118 234 766 C ATOM 604 C THR A 83 -3.392 50.480 11.068 1.00 28.75 C ANISOU 604 C THR A 83 3548 3996 3381 72 296 772 C ATOM 605 O THR A 83 -3.469 49.220 11.141 1.00 28.37 O ANISOU 605 O THR A 83 3491 3967 3323 94 343 772 O ATOM 606 CB THR A 83 -5.207 51.589 9.891 1.00 28.13 C ANISOU 606 CB THR A 83 3399 3819 3470 133 270 657 C ATOM 607 OG1 THR A 83 -6.096 50.428 9.871 1.00 30.92 O ANISOU 607 OG1 THR A 83 3715 4156 3879 164 334 596 O ATOM 608 CG2 THR A 83 -5.561 52.640 8.821 1.00 31.46 C ANISOU 608 CG2 THR A 83 3788 4211 3953 167 189 652 C ATOM 0 H THR A 83 -3.821 49.463 8.698 1.00 27.57 H new ATOM 0 HA THR A 83 -3.189 51.949 9.580 1.00 29.14 H new ATOM 0 HB THR A 83 -5.338 52.010 10.755 1.00 28.13 H new ATOM 0 HG1 THR A 83 -6.585 50.461 9.189 1.00 30.92 H new ATOM 0 HG21 THR A 83 -6.492 52.897 8.915 1.00 31.46 H new ATOM 0 HG22 THR A 83 -4.997 53.421 8.935 1.00 31.46 H new ATOM 0 HG23 THR A 83 -5.418 52.264 7.938 1.00 31.46 H new ATOM 609 N VAL A 84 -2.964 51.278 12.052 1.00 28.24 N ANISOU 609 N VAL A 84 3548 3916 3267 8 290 784 N ATOM 610 CA VAL A 84 -2.753 50.800 13.434 1.00 30.63 C ANISOU 610 CA VAL A 84 3928 4210 3501 -47 343 781 C ATOM 611 C VAL A 84 -3.622 51.710 14.279 1.00 32.15 C ANISOU 611 C VAL A 84 4178 4315 3721 -89 396 693 C ATOM 612 O VAL A 84 -3.476 52.952 14.251 1.00 31.37 O ANISOU 612 O VAL A 84 4100 4192 3627 -114 352 692 O ATOM 613 CB VAL A 84 -1.298 50.954 13.853 1.00 32.28 C ANISOU 613 CB VAL A 84 4172 4479 3612 -95 274 884 C ATOM 614 CG1 VAL A 84 -1.093 50.494 15.299 1.00 32.22 C ANISOU 614 CG1 VAL A 84 4262 4455 3524 -156 310 885 C ATOM 615 CG2 VAL A 84 -0.378 50.137 12.925 1.00 32.99 C ANISOU 615 CG2 VAL A 84 4191 4652 3692 -46 230 973 C ATOM 0 H VAL A 84 -2.787 52.112 11.941 1.00 28.24 H new ATOM 0 HA VAL A 84 -2.973 49.860 13.528 1.00 30.63 H new ATOM 0 HB VAL A 84 -1.071 51.895 13.785 1.00 32.28 H new ATOM 0 HG11 VAL A 84 -0.160 50.601 15.544 1.00 32.22 H new ATOM 0 HG12 VAL A 84 -1.645 51.029 15.890 1.00 32.22 H new ATOM 0 HG13 VAL A 84 -1.343 49.560 15.380 1.00 32.22 H new ATOM 0 HG21 VAL A 84 0.544 50.246 13.205 1.00 32.99 H new ATOM 0 HG22 VAL A 84 -0.621 49.199 12.972 1.00 32.99 H new ATOM 0 HG23 VAL A 84 -0.477 50.451 12.013 1.00 32.99 H new ATOM 616 N SER A 85 -4.501 51.086 15.047 1.00 33.77 N ANISOU 616 N SER A 85 4417 4469 3944 -98 500 618 N ATOM 617 CA SER A 85 -5.503 51.810 15.823 1.00 36.31 C ANISOU 617 CA SER A 85 4786 4698 4311 -129 582 518 C ATOM 618 C SER A 85 -5.251 51.443 17.290 1.00 37.51 C ANISOU 618 C SER A 85 5067 4828 4356 -205 649 515 C ATOM 619 O SER A 85 -4.999 50.228 17.600 1.00 35.83 O ANISOU 619 O SER A 85 4875 4648 4090 -207 676 547 O ATOM 620 CB SER A 85 -6.894 51.303 15.468 1.00 36.39 C ANISOU 620 CB SER A 85 4721 4657 4449 -79 668 424 C ATOM 621 OG SER A 85 -7.205 51.563 14.083 1.00 42.14 O ANISOU 621 OG SER A 85 5338 5399 5273 -8 594 426 O ATOM 0 H SER A 85 -4.536 50.231 15.135 1.00 33.77 H new ATOM 0 HA SER A 85 -5.447 52.763 15.652 1.00 36.31 H new ATOM 0 HB2 SER A 85 -6.948 50.350 15.641 1.00 36.39 H new ATOM 0 HB3 SER A 85 -7.553 51.732 16.036 1.00 36.39 H new ATOM 0 HG SER A 85 -8.035 51.502 13.966 1.00 42.14 H new ATOM 622 N PHE A 86 -5.345 52.461 18.172 1.00 37.12 N ANISOU 622 N PHE A 86 5114 4719 4273 -267 677 475 N ATOM 623 CA PHE A 86 -5.354 52.209 19.622 1.00 37.09 C ANISOU 623 CA PHE A 86 5257 4671 4167 -346 759 448 C ATOM 624 C PHE A 86 -6.248 53.235 20.377 1.00 38.23 C ANISOU 624 C PHE A 86 5476 4705 4343 -385 861 341 C ATOM 625 O PHE A 86 -6.745 54.208 19.792 1.00 38.39 O ANISOU 625 O PHE A 86 5432 4688 4465 -350 851 296 O ATOM 626 CB PHE A 86 -3.935 52.202 20.188 1.00 36.63 C ANISOU 626 CB PHE A 86 5289 4669 3960 -409 655 553 C ATOM 627 CG PHE A 86 -3.094 53.399 19.754 1.00 40.70 C ANISOU 627 CG PHE A 86 5788 5213 4462 -427 533 608 C ATOM 628 CD1 PHE A 86 -2.998 54.532 20.584 1.00 43.81 C ANISOU 628 CD1 PHE A 86 6300 5547 4799 -504 532 577 C ATOM 629 CD2 PHE A 86 -2.431 53.410 18.513 1.00 42.37 C ANISOU 629 CD2 PHE A 86 5877 5504 4719 -371 428 685 C ATOM 630 CE1 PHE A 86 -2.296 55.661 20.192 1.00 44.27 C ANISOU 630 CE1 PHE A 86 6348 5621 4853 -527 427 620 C ATOM 631 CE2 PHE A 86 -1.701 54.538 18.102 1.00 41.57 C ANISOU 631 CE2 PHE A 86 5763 5422 4611 -394 328 733 C ATOM 632 CZ PHE A 86 -1.622 55.667 18.970 1.00 43.03 C ANISOU 632 CZ PHE A 86 6063 5544 4742 -475 324 702 C ATOM 0 H PHE A 86 -5.403 53.290 17.951 1.00 37.12 H new ATOM 0 HA PHE A 86 -5.738 51.329 19.760 1.00 37.09 H new ATOM 0 HB2 PHE A 86 -3.982 52.184 21.157 1.00 36.63 H new ATOM 0 HB3 PHE A 86 -3.489 51.386 19.911 1.00 36.63 H new ATOM 0 HD1 PHE A 86 -3.415 54.523 21.415 1.00 43.81 H new ATOM 0 HD2 PHE A 86 -2.476 52.664 17.960 1.00 42.37 H new ATOM 0 HE1 PHE A 86 -2.274 56.411 20.741 1.00 44.27 H new ATOM 0 HE2 PHE A 86 -1.275 54.548 17.275 1.00 41.57 H new ATOM 0 HZ PHE A 86 -1.120 56.409 18.721 1.00 43.03 H new ATOM 633 N GLU A 87 -6.391 53.038 21.682 1.00 37.44 N ANISOU 633 N GLU A 87 5524 4552 4149 -459 956 303 N ATOM 634 CA GLU A 87 -7.256 53.899 22.473 1.00 40.15 C ANISOU 634 CA GLU A 87 5953 4784 4517 -499 1080 194 C ATOM 635 C GLU A 87 -6.520 54.246 23.758 1.00 40.40 C ANISOU 635 C GLU A 87 6189 4790 4370 -607 1072 216 C ATOM 636 O GLU A 87 -5.810 53.415 24.343 1.00 39.97 O ANISOU 636 O GLU A 87 6223 4778 4187 -653 1037 284 O ATOM 637 CB GLU A 87 -8.618 53.261 22.752 1.00 41.64 C ANISOU 637 CB GLU A 87 6114 4903 4805 -477 1260 87 C ATOM 638 CG GLU A 87 -9.592 54.360 23.287 1.00 49.59 C ANISOU 638 CG GLU A 87 7165 5790 5888 -494 1389 -33 C ATOM 639 CD GLU A 87 -11.042 53.918 23.456 1.00 57.34 C ANISOU 639 CD GLU A 87 8083 6692 7011 -465 1576 -150 C ATOM 640 OE1 GLU A 87 -11.406 52.865 22.849 1.00 59.45 O ANISOU 640 OE1 GLU A 87 8232 7002 7354 -416 1582 -141 O ATOM 641 OE2 GLU A 87 -11.806 54.637 24.192 1.00 57.69 O ANISOU 641 OE2 GLU A 87 8196 6629 7096 -494 1720 -253 O ATOM 0 H GLU A 87 -5.998 52.415 22.126 1.00 37.44 H new ATOM 0 HA GLU A 87 -7.451 54.707 21.973 1.00 40.15 H new ATOM 0 HB2 GLU A 87 -8.974 52.863 21.942 1.00 41.64 H new ATOM 0 HB3 GLU A 87 -8.527 52.548 23.403 1.00 41.64 H new ATOM 0 HG2 GLU A 87 -9.263 54.674 24.144 1.00 49.59 H new ATOM 0 HG3 GLU A 87 -9.568 55.116 22.680 1.00 49.59 H new ATOM 642 N TYR A 88 -6.645 55.499 24.167 1.00 41.01 N ANISOU 642 N TYR A 88 6346 4797 4439 -648 1091 165 N ATOM 643 CA TYR A 88 -5.877 55.953 25.314 1.00 42.93 C ANISOU 643 CA TYR A 88 6792 5014 4507 -757 1059 188 C ATOM 644 C TYR A 88 -6.651 57.084 25.941 1.00 41.90 C ANISOU 644 C TYR A 88 6761 4760 4399 -793 1181 73 C ATOM 645 O TYR A 88 -6.976 58.044 25.233 1.00 38.16 O ANISOU 645 O TYR A 88 6194 4259 4046 -743 1161 41 O ATOM 646 CB TYR A 88 -4.477 56.448 24.900 1.00 43.75 C ANISOU 646 CB TYR A 88 6881 5202 4540 -782 855 306 C ATOM 647 CG TYR A 88 -3.618 56.763 26.134 1.00 51.68 C ANISOU 647 CG TYR A 88 8096 6185 5354 -905 800 340 C ATOM 648 CD1 TYR A 88 -3.290 55.754 27.048 1.00 55.53 C ANISOU 648 CD1 TYR A 88 8707 6685 5707 -960 811 375 C ATOM 649 CD2 TYR A 88 -3.162 58.062 26.392 1.00 55.73 C ANISOU 649 CD2 TYR A 88 8696 6660 5821 -969 734 335 C ATOM 650 CE1 TYR A 88 -2.543 56.010 28.188 1.00 62.14 C ANISOU 650 CE1 TYR A 88 9748 7497 6364 -1076 749 407 C ATOM 651 CE2 TYR A 88 -2.398 58.330 27.552 1.00 61.63 C ANISOU 651 CE2 TYR A 88 9647 7382 6387 -1091 675 362 C ATOM 652 CZ TYR A 88 -2.098 57.293 28.428 1.00 62.74 C ANISOU 652 CZ TYR A 88 9906 7538 6395 -1142 678 399 C ATOM 653 OH TYR A 88 -1.359 57.499 29.561 1.00 67.61 O ANISOU 653 OH TYR A 88 10731 8129 6828 -1263 605 430 O ATOM 0 H TYR A 88 -7.155 56.089 23.805 1.00 41.01 H new ATOM 0 HA TYR A 88 -5.747 55.219 25.935 1.00 42.93 H new ATOM 0 HB2 TYR A 88 -4.038 55.772 24.360 1.00 43.75 H new ATOM 0 HB3 TYR A 88 -4.561 57.242 24.349 1.00 43.75 H new ATOM 0 HD1 TYR A 88 -3.582 54.886 26.886 1.00 55.53 H new ATOM 0 HD2 TYR A 88 -3.362 58.750 25.799 1.00 55.73 H new ATOM 0 HE1 TYR A 88 -2.344 55.324 28.784 1.00 62.14 H new ATOM 0 HE2 TYR A 88 -2.099 59.193 27.727 1.00 61.63 H new ATOM 0 HH TYR A 88 -1.140 58.308 29.610 1.00 67.61 H new ATOM 654 N GLN A 89 -6.959 56.934 27.253 1.00 44.54 N ANISOU 654 N GLN A 89 7289 5014 4619 -877 1310 13 N ATOM 655 CA GLN A 89 -7.683 57.957 28.024 1.00 45.80 C ANISOU 655 CA GLN A 89 7578 5042 4781 -922 1452 -105 C ATOM 656 C GLN A 89 -8.899 58.420 27.216 1.00 44.86 C ANISOU 656 C GLN A 89 7284 4869 4894 -819 1556 -199 C ATOM 657 O GLN A 89 -9.163 59.632 27.069 1.00 44.61 O ANISOU 657 O GLN A 89 7252 4768 4932 -807 1566 -252 O ATOM 658 CB GLN A 89 -6.767 59.167 28.360 1.00 46.12 C ANISOU 658 CB GLN A 89 7748 5066 4711 -998 1331 -73 C ATOM 659 CG GLN A 89 -5.484 58.890 29.178 1.00 49.42 C ANISOU 659 CG GLN A 89 8341 5532 4904 -1110 1197 24 C ATOM 660 CD GLN A 89 -5.724 58.246 30.542 1.00 53.55 C ANISOU 660 CD GLN A 89 9086 5991 5268 -1199 1321 -17 C ATOM 661 OE1 GLN A 89 -6.861 58.170 31.068 1.00 52.73 O ANISOU 661 OE1 GLN A 89 9043 5787 5203 -1198 1537 -134 O ATOM 662 NE2 GLN A 89 -4.629 57.804 31.154 1.00 58.41 N ANISOU 662 NE2 GLN A 89 9833 6659 5702 -1282 1184 80 N ATOM 0 H GLN A 89 -6.751 56.236 27.711 1.00 44.54 H new ATOM 0 HA GLN A 89 -7.972 57.569 28.865 1.00 45.80 H new ATOM 0 HB2 GLN A 89 -6.504 59.584 27.524 1.00 46.12 H new ATOM 0 HB3 GLN A 89 -7.297 59.817 28.847 1.00 46.12 H new ATOM 0 HG2 GLN A 89 -4.902 58.313 28.659 1.00 49.42 H new ATOM 0 HG3 GLN A 89 -5.011 59.727 29.308 1.00 49.42 H new ATOM 0 HE21 GLN A 89 -3.864 57.870 30.767 1.00 58.41 H new ATOM 0 HE22 GLN A 89 -4.686 57.452 31.937 1.00 58.41 H new ATOM 663 N GLY A 90 -9.592 57.447 26.624 1.00 42.99 N ANISOU 663 N GLY A 90 6889 4664 4780 -743 1614 -212 N ATOM 664 CA GLY A 90 -10.839 57.727 25.912 1.00 42.15 C ANISOU 664 CA GLY A 90 6609 4503 4904 -648 1713 -303 C ATOM 665 C GLY A 90 -10.761 58.214 24.486 1.00 41.55 C ANISOU 665 C GLY A 90 6336 4479 4972 -550 1566 -260 C ATOM 666 O GLY A 90 -11.785 58.472 23.903 1.00 44.10 O ANISOU 666 O GLY A 90 6518 4752 5486 -471 1628 -331 O ATOM 0 H GLY A 90 -9.358 56.620 26.623 1.00 42.99 H new ATOM 0 HA2 GLY A 90 -11.370 56.916 25.918 1.00 42.15 H new ATOM 0 HA3 GLY A 90 -11.328 58.390 26.424 1.00 42.15 H new ATOM 667 N ARG A 91 -9.563 58.422 23.936 1.00 39.62 N ANISOU 667 N ARG A 91 6086 4327 4642 -559 1371 -145 N ATOM 668 CA ARG A 91 -9.418 58.899 22.589 1.00 39.08 C ANISOU 668 CA ARG A 91 5856 4306 4689 -476 1234 -97 C ATOM 669 C ARG A 91 -8.861 57.758 21.724 1.00 37.51 C ANISOU 669 C ARG A 91 5543 4233 4478 -435 1124 2 C ATOM 670 O ARG A 91 -7.835 57.142 22.098 1.00 36.45 O ANISOU 670 O ARG A 91 5485 4172 4192 -490 1056 87 O ATOM 671 CB ARG A 91 -8.396 60.017 22.515 1.00 39.64 C ANISOU 671 CB ARG A 91 6002 4387 4672 -520 1099 -35 C ATOM 672 CG ARG A 91 -8.064 60.406 21.106 1.00 40.27 C ANISOU 672 CG ARG A 91 5934 4527 4841 -447 948 35 C ATOM 673 CD ARG A 91 -7.310 61.699 21.046 1.00 45.59 C ANISOU 673 CD ARG A 91 6680 5180 5463 -489 847 72 C ATOM 674 NE ARG A 91 -5.999 61.590 21.661 1.00 44.26 N ANISOU 674 NE ARG A 91 6633 5075 5111 -589 758 158 N ATOM 675 CZ ARG A 91 -5.095 62.543 21.539 1.00 46.86 C ANISOU 675 CZ ARG A 91 7013 5412 5380 -639 642 215 C ATOM 676 NH1 ARG A 91 -5.395 63.633 20.834 1.00 46.41 N ANISOU 676 NH1 ARG A 91 6909 5300 5425 -596 611 195 N ATOM 677 NH2 ARG A 91 -3.915 62.412 22.132 1.00 48.66 N ANISOU 677 NH2 ARG A 91 7340 5696 5451 -734 554 292 N ATOM 0 H ARG A 91 -8.819 58.286 24.345 1.00 39.62 H new ATOM 0 HA ARG A 91 -10.285 59.212 22.287 1.00 39.08 H new ATOM 0 HB2 ARG A 91 -8.736 60.792 22.989 1.00 39.64 H new ATOM 0 HB3 ARG A 91 -7.585 59.739 22.969 1.00 39.64 H new ATOM 0 HG2 ARG A 91 -7.536 59.705 20.693 1.00 40.27 H new ATOM 0 HG3 ARG A 91 -8.882 60.485 20.591 1.00 40.27 H new ATOM 0 HD2 ARG A 91 -7.211 61.973 20.121 1.00 45.59 H new ATOM 0 HD3 ARG A 91 -7.820 62.392 21.494 1.00 45.59 H new ATOM 0 HE ARG A 91 -5.807 60.886 22.116 1.00 44.26 H new ATOM 0 HH11 ARG A 91 -6.169 63.708 20.466 1.00 46.41 H new ATOM 0 HH12 ARG A 91 -4.815 64.262 20.747 1.00 46.41 H new ATOM 0 HH21 ARG A 91 -3.742 61.708 22.594 1.00 48.66 H new ATOM 0 HH22 ARG A 91 -3.324 63.032 22.054 1.00 48.66 H new ATOM 678 N ALYS A 92 -9.495 57.588 20.557 0.50 36.42 N ANISOU 678 N ALYS A 92 5227 4111 4500 -338 1096 -9 N ATOM 679 N BLYS A 92 -9.519 57.448 20.605 0.50 37.00 N ANISOU 679 N BLYS A 92 5301 4188 4569 -339 1105 -9 N ATOM 680 CA ALYS A 92 -9.106 56.600 19.529 0.50 35.54 C ANISOU 680 CA ALYS A 92 4995 4107 4402 -284 996 73 C ATOM 681 CA BLYS A 92 -8.931 56.446 19.685 0.50 36.07 C ANISOU 681 CA BLYS A 92 5084 4185 4436 -298 996 85 C ATOM 682 C ALYS A 92 -8.128 57.250 18.550 0.50 35.11 C ANISOU 682 C ALYS A 92 4899 4118 4322 -264 822 170 C ATOM 683 C BLYS A 92 -8.155 57.158 18.589 0.50 35.53 C ANISOU 683 C BLYS A 92 4952 4172 4374 -265 829 168 C ATOM 684 O ALYS A 92 -8.382 58.352 18.063 0.50 36.26 O ANISOU 684 O ALYS A 92 5015 4217 4547 -235 783 149 O ATOM 685 O BLYS A 92 -8.583 58.181 18.059 0.50 36.54 O ANISOU 685 O BLYS A 92 5036 4248 4601 -227 803 136 O ATOM 686 CB ALYS A 92 -10.359 56.144 18.770 0.50 35.05 C ANISOU 686 CB ALYS A 92 4775 4017 4525 -198 1053 4 C ATOM 687 CB BLYS A 92 -9.948 55.506 19.044 0.50 36.18 C ANISOU 687 CB BLYS A 92 4957 4201 4589 -225 1054 38 C ATOM 688 CG ALYS A 92 -11.595 56.009 19.647 0.50 35.83 C ANISOU 688 CG ALYS A 92 4891 4014 4709 -210 1244 -120 C ATOM 689 CG BLYS A 92 -9.401 54.943 17.701 0.50 35.28 C ANISOU 689 CG BLYS A 92 4725 4189 4491 -163 912 129 C ATOM 690 CD ALYS A 92 -12.626 55.076 19.066 0.50 35.50 C ANISOU 690 CD ALYS A 92 4699 3970 4818 -148 1299 -169 C ATOM 691 CD BLYS A 92 -9.229 53.431 17.667 0.50 35.82 C ANISOU 691 CD BLYS A 92 4773 4322 4514 -159 932 164 C ATOM 692 CE ALYS A 92 -12.791 53.925 19.997 0.50 35.46 C ANISOU 692 CE ALYS A 92 4768 3965 4742 -203 1432 -193 C ATOM 693 CE BLYS A 92 -10.388 52.841 16.866 0.50 36.59 C ANISOU 693 CE BLYS A 92 4728 4400 4775 -87 970 102 C ATOM 694 NZ ALYS A 92 -14.113 53.315 19.852 0.50 35.37 N ANISOU 694 NZ ALYS A 92 4634 3901 4902 -165 1552 -285 N ATOM 695 NZ BLYS A 92 -10.527 53.787 15.710 0.50 29.10 N ANISOU 695 NZ BLYS A 92 3686 3448 3924 -25 858 112 N ATOM 0 H ALYS A 92 -10.182 58.055 20.332 0.50 37.00 H new ATOM 0 H BLYS A 92 -10.272 57.784 20.360 0.50 37.00 H new ATOM 0 HA ALYS A 92 -8.683 55.836 19.951 0.50 36.07 H new ATOM 0 HA BLYS A 92 -8.351 55.892 20.231 0.50 36.07 H new ATOM 0 HB2ALYS A 92 -10.545 56.778 18.060 0.50 36.18 H new ATOM 0 HB2BLYS A 92 -10.147 54.775 19.650 0.50 36.18 H new ATOM 0 HB3ALYS A 92 -10.178 55.290 18.348 0.50 36.18 H new ATOM 0 HB3BLYS A 92 -10.780 55.979 18.887 0.50 36.18 H new ATOM 0 HG2ALYS A 92 -11.331 55.687 20.523 0.50 35.28 H new ATOM 0 HG2BLYS A 92 -10.003 55.204 16.986 0.50 35.28 H new ATOM 0 HG3ALYS A 92 -11.993 56.884 19.775 0.50 35.28 H new ATOM 0 HG3BLYS A 92 -8.544 55.358 17.516 0.50 35.28 H new ATOM 0 HD2ALYS A 92 -13.471 55.538 18.946 0.50 35.82 H new ATOM 0 HD2BLYS A 92 -8.381 53.195 17.260 0.50 35.82 H new ATOM 0 HD3ALYS A 92 -12.346 54.765 18.191 0.50 35.82 H new ATOM 0 HD3BLYS A 92 -9.221 53.070 18.567 0.50 35.82 H new ATOM 0 HE2ALYS A 92 -12.105 53.262 19.821 0.50 36.59 H new ATOM 0 HE2BLYS A 92 -10.194 51.938 16.568 0.50 36.59 H new ATOM 0 HE3ALYS A 92 -12.668 54.225 20.911 0.50 36.59 H new ATOM 0 HE3BLYS A 92 -11.201 52.798 17.393 0.50 36.59 H new ATOM 0 HZ1ALYS A 92 -14.188 52.631 20.417 0.50 29.10 H new ATOM 0 HZ1BLYS A 92 -10.821 53.343 14.997 0.50 29.10 H new ATOM 0 HZ2ALYS A 92 -14.741 53.919 20.033 0.50 29.10 H new ATOM 0 HZ2BLYS A 92 -11.107 54.429 15.919 0.50 29.10 H new ATOM 0 HZ3ALYS A 92 -14.215 53.023 19.018 0.50 29.10 H new ATOM 0 HZ3BLYS A 92 -9.736 54.151 15.527 0.50 29.10 H new ATOM 696 N THR A 93 -7.005 56.603 18.268 1.00 35.04 N ANISOU 696 N THR A 93 4892 4214 4209 -281 723 277 N ATOM 697 CA THR A 93 -6.134 57.152 17.253 1.00 34.63 C ANISOU 697 CA THR A 93 4787 4224 4148 -260 577 366 C ATOM 698 C THR A 93 -6.029 56.066 16.193 1.00 35.04 C ANISOU 698 C THR A 93 4721 4358 4234 -192 530 418 C ATOM 699 O THR A 93 -6.019 54.839 16.526 1.00 36.70 O ANISOU 699 O THR A 93 4933 4605 4408 -194 579 425 O ATOM 700 CB THR A 93 -4.754 57.396 17.860 1.00 36.53 C ANISOU 700 CB THR A 93 5130 4514 4235 -345 499 453 C ATOM 701 OG1 THR A 93 -4.844 58.494 18.761 1.00 38.78 O ANISOU 701 OG1 THR A 93 5536 4716 4484 -412 531 403 O ATOM 702 CG2 THR A 93 -3.668 57.689 16.751 1.00 32.98 C ANISOU 702 CG2 THR A 93 4611 4150 3771 -328 353 564 C ATOM 0 H ATHR A 93 -6.740 55.874 18.638 0.50 35.04 H new ATOM 0 H BTHR A 93 -6.704 55.887 18.638 0.50 35.04 H new ATOM 0 HA THR A 93 -6.466 57.989 16.892 1.00 34.63 H new ATOM 0 HB THR A 93 -4.473 56.595 18.329 1.00 36.53 H new ATOM 0 HG1 THR A 93 -5.079 58.217 19.518 1.00 38.78 H new ATOM 0 HG21 THR A 93 -2.807 57.839 17.172 1.00 32.98 H new ATOM 0 HG22 THR A 93 -3.606 56.930 16.150 1.00 32.98 H new ATOM 0 HG23 THR A 93 -3.923 58.479 16.249 1.00 32.98 H new ATOM 703 N VAL A 94 -6.008 56.494 14.930 1.00 33.31 N ANISOU 703 N VAL A 94 4412 4159 4084 -134 442 449 N ATOM 704 CA VAL A 94 -5.670 55.611 13.820 1.00 33.54 C ANISOU 704 CA VAL A 94 4351 4271 4121 -79 381 513 C ATOM 705 C VAL A 94 -4.420 56.147 13.104 1.00 32.81 C ANISOU 705 C VAL A 94 4257 4245 3963 -92 262 619 C ATOM 706 O VAL A 94 -4.430 57.318 12.636 1.00 34.02 O ANISOU 706 O VAL A 94 4413 4362 4150 -89 207 622 O ATOM 707 CB VAL A 94 -6.878 55.503 12.827 1.00 33.10 C ANISOU 707 CB VAL A 94 4190 4176 4211 5 385 450 C ATOM 708 CG1 VAL A 94 -6.491 54.607 11.639 1.00 30.76 C ANISOU 708 CG1 VAL A 94 3822 3960 3905 55 319 515 C ATOM 709 CG2 VAL A 94 -8.208 55.027 13.571 1.00 34.48 C ANISOU 709 CG2 VAL A 94 4348 4276 4477 13 517 335 C ATOM 0 H VAL A 94 -6.189 57.302 14.696 1.00 33.31 H new ATOM 0 HA VAL A 94 -5.480 54.722 14.159 1.00 33.54 H new ATOM 0 HB VAL A 94 -7.083 56.383 12.473 1.00 33.10 H new ATOM 0 HG11 VAL A 94 -7.240 54.541 11.026 1.00 30.76 H new ATOM 0 HG12 VAL A 94 -5.729 54.991 11.178 1.00 30.76 H new ATOM 0 HG13 VAL A 94 -6.260 53.722 11.963 1.00 30.76 H new ATOM 0 HG21 VAL A 94 -8.935 54.970 12.931 1.00 34.48 H new ATOM 0 HG22 VAL A 94 -8.061 54.155 13.971 1.00 34.48 H new ATOM 0 HG23 VAL A 94 -8.437 55.666 14.264 1.00 34.48 H new ATOM 710 N VAL A 95 -3.369 55.327 12.988 1.00 32.77 N ANISOU 710 N VAL A 95 4245 4330 3875 -104 227 706 N ATOM 711 CA VAL A 95 -2.160 55.708 12.223 1.00 31.96 C ANISOU 711 CA VAL A 95 4122 4295 3724 -113 129 810 C ATOM 712 C VAL A 95 -2.149 54.924 10.915 1.00 32.30 C ANISOU 712 C VAL A 95 4081 4392 3800 -40 105 844 C ATOM 713 O VAL A 95 -2.456 53.708 10.920 1.00 31.53 O ANISOU 713 O VAL A 95 3954 4317 3710 -5 154 827 O ATOM 714 CB VAL A 95 -0.887 55.401 12.975 1.00 32.40 C ANISOU 714 CB VAL A 95 4220 4414 3676 -178 101 890 C ATOM 715 CG1 VAL A 95 0.322 55.977 12.283 1.00 32.35 C ANISOU 715 CG1 VAL A 95 4186 4466 3638 -199 11 988 C ATOM 716 CG2 VAL A 95 -1.010 56.030 14.389 1.00 32.44 C ANISOU 716 CG2 VAL A 95 4334 4358 3633 -258 130 844 C ATOM 0 H VAL A 95 -3.331 54.545 13.343 1.00 32.77 H new ATOM 0 HA VAL A 95 -2.193 56.665 12.069 1.00 31.96 H new ATOM 0 HB VAL A 95 -0.770 54.439 13.020 1.00 32.40 H new ATOM 0 HG11 VAL A 95 1.119 55.762 12.792 1.00 32.35 H new ATOM 0 HG12 VAL A 95 0.395 55.600 11.392 1.00 32.35 H new ATOM 0 HG13 VAL A 95 0.230 56.941 12.219 1.00 32.35 H new ATOM 0 HG21 VAL A 95 -0.203 55.848 14.896 1.00 32.44 H new ATOM 0 HG22 VAL A 95 -1.130 56.989 14.307 1.00 32.44 H new ATOM 0 HG23 VAL A 95 -1.774 55.647 14.849 1.00 32.44 H new ATOM 717 N ALA A 96 -1.842 55.602 9.801 1.00 29.36 N ANISOU 717 N ALA A 96 3681 4032 3444 -18 36 887 N ATOM 718 CA ALA A 96 -1.923 54.989 8.457 1.00 29.93 C ANISOU 718 CA ALA A 96 3693 4139 3540 49 13 912 C ATOM 719 C ALA A 96 -0.531 55.100 7.780 1.00 29.93 C ANISOU 719 C ALA A 96 3683 4215 3473 31 -38 1022 C ATOM 720 O ALA A 96 -0.286 56.111 7.088 1.00 29.81 O ANISOU 720 O ALA A 96 3680 4186 3461 22 -92 1053 O ATOM 721 CB ALA A 96 -2.985 55.679 7.542 1.00 30.96 C ANISOU 721 CB ALA A 96 3805 4201 3755 99 -24 859 C ATOM 0 H ALA A 96 -1.583 56.422 9.798 1.00 29.36 H new ATOM 0 HA ALA A 96 -2.194 54.065 8.570 1.00 29.93 H new ATOM 0 HB1 ALA A 96 -2.999 55.242 6.676 1.00 30.96 H new ATOM 0 HB2 ALA A 96 -3.861 55.609 7.953 1.00 30.96 H new ATOM 0 HB3 ALA A 96 -2.755 56.614 7.428 1.00 30.96 H new ATOM 722 N PRO A 97 0.371 54.118 8.059 1.00 28.21 N ANISOU 722 N PRO A 97 3446 4070 3203 23 -15 1080 N ATOM 723 CA PRO A 97 1.628 54.061 7.400 1.00 28.54 C ANISOU 723 CA PRO A 97 3458 4183 3203 16 -44 1178 C ATOM 724 C PRO A 97 1.587 53.309 6.098 1.00 27.15 C ANISOU 724 C PRO A 97 3246 4035 3034 84 -30 1195 C ATOM 725 O PRO A 97 0.573 52.686 5.711 1.00 28.13 O ANISOU 725 O PRO A 97 3365 4129 3193 137 -7 1131 O ATOM 726 CB PRO A 97 2.554 53.293 8.411 1.00 27.34 C ANISOU 726 CB PRO A 97 3296 4085 3006 -18 -27 1228 C ATOM 727 CG PRO A 97 1.619 52.978 9.675 1.00 28.32 C ANISOU 727 CG PRO A 97 3470 4156 3135 -33 15 1145 C ATOM 728 CD PRO A 97 0.246 52.997 9.047 1.00 28.39 C ANISOU 728 CD PRO A 97 3473 4105 3209 22 43 1057 C ATOM 0 HA PRO A 97 1.932 54.954 7.173 1.00 28.54 H new ATOM 0 HB2 PRO A 97 2.901 52.476 8.019 1.00 27.34 H new ATOM 0 HB3 PRO A 97 3.319 53.832 8.666 1.00 27.34 H new ATOM 0 HG2 PRO A 97 1.825 52.119 10.076 1.00 28.32 H new ATOM 0 HG3 PRO A 97 1.711 53.646 10.372 1.00 28.32 H new ATOM 0 HD2 PRO A 97 0.032 52.155 8.616 1.00 28.39 H new ATOM 0 HD3 PRO A 97 -0.450 53.165 9.701 1.00 28.39 H new ATOM 729 N ILE A 98 2.732 53.384 5.423 1.00 27.20 N ANISOU 729 N ILE A 98 3229 4099 3007 75 -43 1282 N ATOM 730 CA ILE A 98 3.085 52.485 4.393 1.00 26.73 C ANISOU 730 CA ILE A 98 3141 4082 2934 128 -11 1316 C ATOM 731 C ILE A 98 4.420 51.918 4.883 1.00 28.48 C ANISOU 731 C ILE A 98 3315 4375 3132 108 12 1398 C ATOM 732 O ILE A 98 5.379 52.656 5.119 1.00 29.61 O ANISOU 732 O ILE A 98 3440 4545 3264 51 -19 1462 O ATOM 733 CB ILE A 98 3.213 53.181 2.988 1.00 28.96 C ANISOU 733 CB ILE A 98 3445 4356 3203 139 -37 1346 C ATOM 734 CG1 ILE A 98 1.806 53.334 2.415 1.00 25.51 C ANISOU 734 CG1 ILE A 98 3047 3850 2797 181 -65 1264 C ATOM 735 CG2 ILE A 98 3.925 52.255 2.047 1.00 27.20 C ANISOU 735 CG2 ILE A 98 3199 4186 2950 180 14 1397 C ATOM 736 CD1 ILE A 98 1.841 54.251 1.046 1.00 23.53 C ANISOU 736 CD1 ILE A 98 2845 3573 2522 184 -114 1296 C ATOM 0 H ILE A 98 3.327 53.986 5.574 1.00 27.20 H new ATOM 0 HA ILE A 98 2.410 51.805 4.243 1.00 26.73 H new ATOM 0 HB ILE A 98 3.678 54.027 3.085 1.00 28.96 H new ATOM 0 HG12 ILE A 98 1.434 52.460 2.217 1.00 25.51 H new ATOM 0 HG13 ILE A 98 1.225 53.747 3.073 1.00 25.51 H new ATOM 0 HG21 ILE A 98 4.008 52.677 1.178 1.00 27.20 H new ATOM 0 HG22 ILE A 98 4.808 52.056 2.395 1.00 27.20 H new ATOM 0 HG23 ILE A 98 3.420 51.432 1.959 1.00 27.20 H new ATOM 0 HD11 ILE A 98 0.942 54.340 0.693 1.00 23.53 H new ATOM 0 HD12 ILE A 98 2.195 55.130 1.254 1.00 23.53 H new ATOM 0 HD13 ILE A 98 2.407 53.823 0.384 1.00 23.53 H new ATOM 737 N ASN A 99 4.485 50.602 4.957 1.00 27.01 N ANISOU 737 N ASN A 99 3103 4215 2946 155 61 1398 N ATOM 738 CA ASN A 99 5.700 49.921 5.347 1.00 29.17 C ANISOU 738 CA ASN A 99 3322 4551 3212 153 81 1476 C ATOM 739 C ASN A 99 6.337 49.320 4.145 1.00 28.86 C ANISOU 739 C ASN A 99 3246 4549 3170 204 131 1523 C ATOM 740 O ASN A 99 5.690 48.967 3.145 1.00 29.34 O ANISOU 740 O ASN A 99 3338 4587 3223 253 161 1483 O ATOM 741 CB ASN A 99 5.379 48.790 6.370 1.00 27.45 C ANISOU 741 CB ASN A 99 3109 4326 2994 173 107 1448 C ATOM 742 CG ASN A 99 5.313 49.314 7.776 1.00 31.06 C ANISOU 742 CG ASN A 99 3599 4765 3439 106 64 1437 C ATOM 743 OD1 ASN A 99 5.171 50.519 7.976 1.00 34.99 O ANISOU 743 OD1 ASN A 99 4125 5238 3932 51 20 1423 O ATOM 744 ND2 ASN A 99 5.348 48.390 8.791 1.00 33.97 N ANISOU 744 ND2 ASN A 99 3980 5134 3793 108 79 1437 N ATOM 0 H ASN A 99 3.825 50.079 4.782 1.00 27.01 H new ATOM 0 HA ASN A 99 6.301 50.562 5.757 1.00 29.17 H new ATOM 0 HB2 ASN A 99 4.533 48.375 6.139 1.00 27.45 H new ATOM 0 HB3 ASN A 99 6.058 48.100 6.313 1.00 27.45 H new ATOM 0 HD21 ASN A 99 5.269 48.646 9.608 1.00 33.97 H new ATOM 0 HD22 ASN A 99 5.449 47.555 8.609 1.00 33.97 H new ATOM 745 N HIS A 100 7.642 49.163 4.238 1.00 29.34 N ANISOU 745 N HIS A 100 3241 4667 3240 192 141 1610 N ATOM 746 CA HIS A 100 8.377 48.500 3.196 1.00 29.55 C ANISOU 746 CA HIS A 100 3226 4729 3272 243 210 1659 C ATOM 747 C HIS A 100 9.260 47.365 3.771 1.00 30.79 C ANISOU 747 C HIS A 100 3311 4928 3460 278 242 1714 C ATOM 748 O HIS A 100 10.005 47.630 4.701 1.00 31.49 O ANISOU 748 O HIS A 100 3349 5045 3570 233 192 1767 O ATOM 749 CB HIS A 100 9.298 49.515 2.559 1.00 30.17 C ANISOU 749 CB HIS A 100 3275 4836 3354 197 204 1725 C ATOM 750 CG HIS A 100 10.149 48.905 1.510 1.00 36.05 C ANISOU 750 CG HIS A 100 3976 5615 4106 243 292 1778 C ATOM 751 ND1 HIS A 100 11.480 48.615 1.710 1.00 47.72 N ANISOU 751 ND1 HIS A 100 5350 7149 5634 240 323 1863 N ATOM 752 CD2 HIS A 100 9.849 48.480 0.258 1.00 44.34 C ANISOU 752 CD2 HIS A 100 5075 6648 5124 294 362 1754 C ATOM 753 CE1 HIS A 100 11.975 48.068 0.610 1.00 50.30 C ANISOU 753 CE1 HIS A 100 5660 7490 5963 289 422 1887 C ATOM 754 NE2 HIS A 100 11.008 47.978 -0.287 1.00 45.96 N ANISOU 754 NE2 HIS A 100 5212 6896 5354 320 448 1822 N ATOM 0 H HIS A 100 8.119 49.435 4.900 1.00 29.34 H new ATOM 0 HA HIS A 100 7.748 48.123 2.561 1.00 29.55 H new ATOM 0 HB2 HIS A 100 8.771 50.232 2.172 1.00 30.17 H new ATOM 0 HB3 HIS A 100 9.861 49.914 3.241 1.00 30.17 H new ATOM 0 HD2 HIS A 100 9.017 48.520 -0.155 1.00 44.34 H new ATOM 0 HE1 HIS A 100 12.855 47.793 0.489 1.00 50.30 H new ATOM 0 HE2 HIS A 100 11.090 47.658 -1.081 1.00 45.96 H new ATOM 755 N PHE A 101 9.220 46.153 3.206 1.00 31.01 N ANISOU 755 N PHE A 101 3335 4957 3492 354 318 1704 N ATOM 756 CA PHE A 101 10.064 45.046 3.652 1.00 33.51 C ANISOU 756 CA PHE A 101 3583 5304 3846 399 352 1759 C ATOM 757 C PHE A 101 11.010 44.658 2.510 1.00 35.16 C ANISOU 757 C PHE A 101 3737 5544 4080 448 442 1813 C ATOM 758 O PHE A 101 10.549 44.469 1.363 1.00 35.27 O ANISOU 758 O PHE A 101 3808 5534 4058 483 505 1772 O ATOM 759 CB PHE A 101 9.267 43.751 3.866 1.00 33.18 C ANISOU 759 CB PHE A 101 3588 5225 3793 461 391 1702 C ATOM 760 CG PHE A 101 8.465 43.654 5.129 1.00 34.66 C ANISOU 760 CG PHE A 101 3824 5380 3966 431 336 1656 C ATOM 761 CD1 PHE A 101 8.688 44.469 6.247 1.00 39.24 C ANISOU 761 CD1 PHE A 101 4399 5970 4542 358 254 1679 C ATOM 762 CD2 PHE A 101 7.524 42.625 5.235 1.00 36.63 C ANISOU 762 CD2 PHE A 101 4129 5585 4203 474 376 1589 C ATOM 763 CE1 PHE A 101 7.956 44.251 7.453 1.00 38.51 C ANISOU 763 CE1 PHE A 101 4367 5840 4426 330 222 1634 C ATOM 764 CE2 PHE A 101 6.767 42.395 6.461 1.00 32.65 C ANISOU 764 CE2 PHE A 101 3675 5045 3684 445 347 1545 C ATOM 765 CZ PHE A 101 7.013 43.234 7.556 1.00 35.54 C ANISOU 765 CZ PHE A 101 4044 5420 4040 373 273 1569 C ATOM 0 H PHE A 101 8.700 45.953 2.551 1.00 31.01 H new ATOM 0 HA PHE A 101 10.493 45.350 4.467 1.00 33.51 H new ATOM 0 HB2 PHE A 101 8.663 43.639 3.115 1.00 33.18 H new ATOM 0 HB3 PHE A 101 9.888 43.006 3.844 1.00 33.18 H new ATOM 0 HD1 PHE A 101 9.315 45.154 6.203 1.00 39.24 H new ATOM 0 HD2 PHE A 101 7.376 42.071 4.503 1.00 36.63 H new ATOM 0 HE1 PHE A 101 8.113 44.801 8.186 1.00 38.51 H new ATOM 0 HE2 PHE A 101 6.139 41.711 6.514 1.00 32.65 H new ATOM 0 HZ PHE A 101 6.546 43.111 8.351 1.00 35.54 H new ATOM 766 N AARG A 102 12.306 44.527 2.813 0.50 36.32 N ANISOU 766 N AARG A 102 3775 5738 4287 448 448 1902 N ATOM 767 N BARG A 102 12.313 44.528 2.820 0.50 36.46 N ANISOU 767 N BARG A 102 3793 5756 4306 448 448 1903 N ATOM 768 CA AARG A 102 13.222 43.788 1.927 0.50 38.22 C ANISOU 768 CA AARG A 102 3950 6001 4571 515 557 1951 C ATOM 769 CA BARG A 102 13.287 43.804 1.960 0.50 38.54 C ANISOU 769 CA BARG A 102 3984 6044 4615 513 555 1956 C ATOM 770 C AARG A 102 13.470 42.377 2.537 0.50 38.57 C ANISOU 770 C AARG A 102 3956 6041 4659 590 580 1968 C ATOM 771 C BARG A 102 13.457 42.367 2.549 0.50 38.65 C ANISOU 771 C BARG A 102 3967 6050 4669 590 580 1967 C ATOM 772 O AARG A 102 13.597 42.217 3.778 0.50 39.66 O ANISOU 772 O AARG A 102 4066 6185 4819 572 496 1994 O ATOM 773 O BARG A 102 13.544 42.177 3.794 0.50 39.55 O ANISOU 773 O BARG A 102 4056 6168 4802 573 496 1991 O ATOM 774 CB AARG A 102 14.544 44.582 1.682 0.50 39.30 C ANISOU 774 CB AARG A 102 3975 6189 4769 471 566 2040 C ATOM 775 CB BARG A 102 14.672 44.552 1.903 0.50 39.63 C ANISOU 775 CB BARG A 102 3999 6237 4823 468 552 2051 C ATOM 776 CG AARG A 102 14.346 45.883 0.855 0.50 41.31 C ANISOU 776 CG AARG A 102 4282 6439 4975 404 566 2027 C ATOM 777 CG BARG A 102 15.462 44.423 0.554 0.50 43.68 C ANISOU 777 CG BARG A 102 4469 6765 5362 505 687 2086 C ATOM 778 CD AARG A 102 15.632 46.531 0.373 0.50 49.71 C ANISOU 778 CD AARG A 102 5243 7546 6098 365 610 2110 C ATOM 779 CD BARG A 102 17.029 44.712 0.636 0.50 48.27 C ANISOU 779 CD BARG A 102 4884 7402 6054 484 710 2192 C ATOM 780 NE AARG A 102 15.534 47.996 0.333 0.50 51.45 N ANISOU 780 NE AARG A 102 5497 7765 6288 267 544 2114 N ATOM 781 NE BARG A 102 17.537 45.420 1.834 0.50 51.78 N ANISOU 781 NE BARG A 102 5246 7879 6548 407 575 2246 N ATOM 782 CZ AARG A 102 15.961 48.783 1.318 0.50 52.01 C ANISOU 782 CZ AARG A 102 5509 7857 6394 189 439 2154 C ATOM 783 CZ BARG A 102 17.962 46.686 1.851 0.50 52.25 C ANISOU 783 CZ BARG A 102 5273 7961 6617 311 525 2280 C ATOM 784 NH1AARG A 102 16.529 48.247 2.395 0.50 50.53 N ANISOU 784 NH1AARG A 102 5228 7698 6271 196 382 2197 N ATOM 785 NH1BARG A 102 17.947 47.400 0.731 0.50 55.09 N ANISOU 785 NH1BARG A 102 5677 8314 6942 282 603 2270 N ATOM 786 NH2AARG A 102 15.844 50.100 1.213 0.50 53.86 N ANISOU 786 NH2AARG A 102 5786 8080 6599 102 388 2154 N ATOM 787 NH2BARG A 102 18.405 47.243 2.979 0.50 50.75 N ANISOU 787 NH2BARG A 102 5020 7796 6468 240 397 2325 N ATOM 0 H AARG A 102 12.674 44.854 3.518 0.50 36.46 H new ATOM 0 H BARG A 102 12.661 44.856 3.535 0.50 36.46 H new ATOM 0 HA AARG A 102 12.820 43.679 1.051 0.50 38.54 H new ATOM 0 HA BARG A 102 12.957 43.763 1.049 0.50 38.54 H new ATOM 0 HB2AARG A 102 14.939 44.809 2.538 0.50 39.63 H new ATOM 0 HB2BARG A 102 14.520 45.493 2.080 0.50 39.63 H new ATOM 0 HB3AARG A 102 15.176 44.008 1.221 0.50 39.63 H new ATOM 0 HB3BARG A 102 15.232 44.215 2.620 0.50 39.63 H new ATOM 0 HG2AARG A 102 13.792 45.681 0.085 0.50 43.68 H new ATOM 0 HG2BARG A 102 15.333 43.526 0.208 0.50 43.68 H new ATOM 0 HG3AARG A 102 13.858 46.524 1.395 0.50 43.68 H new ATOM 0 HG3BARG A 102 15.071 45.034 -0.090 0.50 43.68 H new ATOM 0 HD2AARG A 102 16.361 46.273 0.958 0.50 48.27 H new ATOM 0 HD2BARG A 102 17.493 43.862 0.572 0.50 48.27 H new ATOM 0 HD3AARG A 102 15.848 46.199 -0.512 0.50 48.27 H new ATOM 0 HD3BARG A 102 17.278 45.230 -0.145 0.50 48.27 H new ATOM 0 HE AARG A 102 15.183 48.363 -0.361 0.50 51.78 H new ATOM 0 HE BARG A 102 17.560 44.983 2.574 0.50 51.78 H new ATOM 0 HH11AARG A 102 16.620 47.394 2.454 0.50 55.09 H new ATOM 0 HH11BARG A 102 17.665 47.047 -0.000 0.50 55.09 H new ATOM 0 HH12AARG A 102 16.806 48.754 3.032 0.50 55.09 H new ATOM 0 HH12BARG A 102 18.220 48.216 0.737 0.50 55.09 H new ATOM 0 HH21AARG A 102 15.492 50.446 0.508 0.50 50.75 H new ATOM 0 HH21BARG A 102 18.419 46.786 3.707 0.50 50.75 H new ATOM 0 HH22AARG A 102 16.120 50.608 1.849 0.50 50.75 H new ATOM 0 HH22BARG A 102 18.676 48.059 2.978 0.50 50.75 H new ATOM 788 N PHE A 103 13.551 41.378 1.632 1.00 38.95 N ANISOU 788 N PHE A 103 4016 6072 4712 673 696 1955 N ATOM 789 CA PHE A 103 13.762 39.988 1.993 1.00 39.49 C ANISOU 789 CA PHE A 103 4061 6123 4821 755 738 1968 C ATOM 790 C PHE A 103 15.137 39.516 1.547 1.00 42.77 C ANISOU 790 C PHE A 103 4353 6568 5329 813 825 2049 C ATOM 791 O PHE A 103 15.595 39.819 0.448 1.00 42.49 O ANISOU 791 O PHE A 103 4301 6545 5299 820 920 2060 O ATOM 792 CB PHE A 103 12.717 39.012 1.398 1.00 36.75 C ANISOU 792 CB PHE A 103 3830 5717 4415 813 808 1880 C ATOM 793 CG PHE A 103 11.334 39.210 1.928 1.00 34.54 C ANISOU 793 CG PHE A 103 3653 5401 4070 769 733 1797 C ATOM 794 CD1 PHE A 103 10.823 38.365 2.912 1.00 34.90 C ANISOU 794 CD1 PHE A 103 3729 5414 4116 788 702 1775 C ATOM 795 CD2 PHE A 103 10.548 40.241 1.459 1.00 32.44 C ANISOU 795 CD2 PHE A 103 3452 5127 3748 711 696 1743 C ATOM 796 CE1 PHE A 103 9.503 38.517 3.421 1.00 37.67 C ANISOU 796 CE1 PHE A 103 4171 5726 4416 746 650 1693 C ATOM 797 CE2 PHE A 103 9.212 40.440 2.014 1.00 36.47 C ANISOU 797 CE2 PHE A 103 4043 5597 4216 673 629 1663 C ATOM 798 CZ PHE A 103 8.743 39.523 3.012 1.00 33.83 C ANISOU 798 CZ PHE A 103 3730 5233 3889 692 616 1639 C ATOM 0 H APHE A 103 13.482 41.506 0.784 0.50 38.95 H new ATOM 0 H BPHE A 103 13.492 41.512 0.785 0.50 38.95 H new ATOM 0 HA PHE A 103 13.674 39.970 2.959 1.00 39.49 H new ATOM 0 HB2 PHE A 103 12.702 39.116 0.434 1.00 36.75 H new ATOM 0 HB3 PHE A 103 12.997 38.101 1.581 1.00 36.75 H new ATOM 0 HD1 PHE A 103 11.360 37.683 3.245 1.00 34.90 H new ATOM 0 HD2 PHE A 103 10.867 40.806 0.793 1.00 32.44 H new ATOM 0 HE1 PHE A 103 9.173 37.909 4.042 1.00 37.67 H new ATOM 0 HE2 PHE A 103 8.678 41.145 1.727 1.00 36.47 H new ATOM 0 HZ PHE A 103 7.895 39.636 3.377 1.00 33.83 H new ATOM 799 N ASN A 104 15.792 38.863 2.511 1.00 46.25 N ANISOU 799 N ASN A 104 4707 7019 5846 848 782 2111 N ATOM 800 CA ASN A 104 16.678 37.723 2.387 1.00 50.92 C ANISOU 800 CA ASN A 104 5212 7605 6530 946 862 2165 C ATOM 801 C ASN A 104 16.424 36.756 1.253 1.00 50.79 C ANISOU 801 C ASN A 104 5260 7544 6492 1032 1016 2114 C ATOM 802 O ASN A 104 15.275 36.529 0.878 1.00 47.44 O ANISOU 802 O ASN A 104 4976 7078 5973 1029 1034 2025 O ATOM 803 CB ASN A 104 16.310 36.877 3.633 1.00 52.50 C ANISOU 803 CB ASN A 104 5444 7775 6729 971 775 2168 C ATOM 804 CG ASN A 104 17.400 36.347 4.255 1.00 55.93 C ANISOU 804 CG ASN A 104 5754 8226 7273 1018 745 2261 C ATOM 805 OD1 ASN A 104 17.873 35.297 3.846 1.00 70.25 O ANISOU 805 OD1 ASN A 104 7527 10014 9152 1118 841 2282 O ATOM 806 ND2 ASN A 104 17.907 37.039 5.293 1.00 62.93 N ANISOU 806 ND2 ASN A 104 6568 9150 8191 951 604 2326 N ATOM 0 H ASN A 104 15.715 39.108 3.332 1.00 46.25 H new ATOM 0 HA ASN A 104 17.574 38.074 2.264 1.00 50.92 H new ATOM 0 HB2 ASN A 104 15.822 37.431 4.262 1.00 52.50 H new ATOM 0 HB3 ASN A 104 15.715 36.159 3.366 1.00 52.50 H new ATOM 0 HD21 ASN A 104 18.602 36.746 5.707 1.00 62.93 H new ATOM 0 HD22 ASN A 104 17.536 37.774 5.542 1.00 62.93 H new ATOM 807 N GLY A 105 17.494 36.057 0.827 1.00 52.98 N ANISOU 807 N GLY A 105 5435 7824 6870 1114 1121 2171 N ATOM 808 CA GLY A 105 17.303 34.844 -0.033 1.00 53.20 C ANISOU 808 CA GLY A 105 5532 7794 6886 1212 1268 2125 C ATOM 809 C GLY A 105 16.675 33.657 0.715 1.00 52.51 C ANISOU 809 C GLY A 105 5514 7652 6785 1267 1233 2097 C ATOM 810 O GLY A 105 16.084 32.745 0.111 1.00 52.99 O ANISOU 810 O GLY A 105 5682 7654 6799 1322 1325 2031 O ATOM 0 H GLY A 105 18.312 36.251 1.011 1.00 52.98 H new ATOM 0 HA2 GLY A 105 16.740 35.076 -0.788 1.00 53.20 H new ATOM 0 HA3 GLY A 105 18.162 34.573 -0.393 1.00 53.20 H new ATOM 811 N ALA A 106 16.784 33.690 2.038 1.00 51.88 N ANISOU 811 N ALA A 106 5386 7587 6740 1244 1097 2146 N ATOM 812 CA ALA A 106 16.187 32.697 2.911 1.00 50.42 C ANISOU 812 CA ALA A 106 5274 7350 6535 1278 1048 2128 C ATOM 813 C ALA A 106 14.693 33.021 3.181 1.00 48.50 C ANISOU 813 C ALA A 106 5183 7081 6164 1202 987 2031 C ATOM 814 O ALA A 106 13.999 32.268 3.869 1.00 47.75 O ANISOU 814 O ALA A 106 5170 6937 6036 1213 956 2001 O ATOM 815 CB ALA A 106 16.942 32.665 4.197 1.00 51.58 C ANISOU 815 CB ALA A 106 5319 7519 6760 1276 924 2223 C ATOM 0 H ALA A 106 17.216 34.303 2.458 1.00 51.88 H new ATOM 0 HA ALA A 106 16.231 31.830 2.479 1.00 50.42 H new ATOM 0 HB1 ALA A 106 16.549 32.003 4.787 1.00 51.58 H new ATOM 0 HB2 ALA A 106 17.868 32.433 4.023 1.00 51.58 H new ATOM 0 HB3 ALA A 106 16.901 33.538 4.618 1.00 51.58 H new ATOM 816 N GLY A 107 14.176 34.134 2.666 1.00 46.11 N ANISOU 816 N GLY A 107 4918 6806 5796 1124 971 1984 N ATOM 817 CA GLY A 107 12.749 34.451 2.955 1.00 42.80 C ANISOU 817 CA GLY A 107 4626 6358 5277 1058 912 1893 C ATOM 818 C GLY A 107 12.539 35.276 4.228 1.00 41.85 C ANISOU 818 C GLY A 107 4496 6263 5142 973 772 1913 C ATOM 819 O GLY A 107 11.365 35.537 4.651 1.00 38.16 O ANISOU 819 O GLY A 107 4125 5769 4605 918 725 1840 O ATOM 0 H GLY A 107 14.595 34.700 2.172 1.00 46.11 H new ATOM 0 HA2 GLY A 107 12.376 34.935 2.202 1.00 42.80 H new ATOM 0 HA3 GLY A 107 12.252 33.621 3.033 1.00 42.80 H new ATOM 820 N LYS A 108 13.641 35.743 4.839 1.00 40.65 N ANISOU 820 N LYS A 108 4230 6160 5054 957 706 2007 N ATOM 821 CA LYS A 108 13.507 36.500 6.102 1.00 41.13 C ANISOU 821 CA LYS A 108 4296 6239 5091 872 569 2028 C ATOM 822 C LYS A 108 13.540 37.973 5.818 1.00 39.30 C ANISOU 822 C LYS A 108 4042 6051 4839 787 526 2023 C ATOM 823 O LYS A 108 14.255 38.396 4.930 1.00 39.81 O ANISOU 823 O LYS A 108 4032 6151 4945 796 578 2055 O ATOM 824 CB LYS A 108 14.669 36.250 7.095 1.00 42.26 C ANISOU 824 CB LYS A 108 4339 6407 5312 885 486 2138 C ATOM 825 CG LYS A 108 14.876 34.846 7.596 1.00 46.40 C ANISOU 825 CG LYS A 108 4871 6887 5871 970 500 2171 C ATOM 826 CD LYS A 108 13.663 34.322 8.272 1.00 50.15 C ANISOU 826 CD LYS A 108 5493 7302 6258 950 485 2101 C ATOM 827 CE LYS A 108 13.953 32.873 8.714 1.00 56.20 C ANISOU 827 CE LYS A 108 6273 8018 7063 1039 505 2142 C ATOM 828 NZ LYS A 108 12.633 32.376 9.069 1.00 56.96 N ANISOU 828 NZ LYS A 108 6520 8051 7071 1016 528 2055 N ATOM 0 H LYS A 108 14.446 35.639 4.554 1.00 40.65 H new ATOM 0 HA LYS A 108 12.671 36.201 6.492 1.00 41.13 H new ATOM 0 HB2 LYS A 108 15.492 36.539 6.670 1.00 42.26 H new ATOM 0 HB3 LYS A 108 14.531 36.824 7.865 1.00 42.26 H new ATOM 0 HG2 LYS A 108 15.108 34.268 6.853 1.00 46.40 H new ATOM 0 HG3 LYS A 108 15.624 34.829 8.213 1.00 46.40 H new ATOM 0 HD2 LYS A 108 13.438 34.872 9.039 1.00 50.15 H new ATOM 0 HD3 LYS A 108 12.902 34.348 7.671 1.00 50.15 H new ATOM 0 HE2 LYS A 108 14.354 32.352 8.001 1.00 56.20 H new ATOM 0 HE3 LYS A 108 14.564 32.841 9.467 1.00 56.20 H new ATOM 0 HZ1 LYS A 108 12.713 31.722 9.667 1.00 56.96 H new ATOM 0 HZ2 LYS A 108 12.150 33.038 9.416 1.00 56.96 H new ATOM 0 HZ3 LYS A 108 12.227 32.064 8.341 1.00 56.96 H new ATOM 829 N VAL A 109 12.862 38.761 6.638 1.00 38.37 N ANISOU 829 N VAL A 109 3988 5929 4664 702 434 1989 N ATOM 830 CA VAL A 109 12.940 40.229 6.499 1.00 37.50 C ANISOU 830 CA VAL A 109 3859 5853 4537 616 380 1990 C ATOM 831 C VAL A 109 14.319 40.708 6.981 1.00 39.08 C ANISOU 831 C VAL A 109 3933 6107 4809 586 309 2097 C ATOM 832 O VAL A 109 14.654 40.558 8.182 1.00 38.28 O ANISOU 832 O VAL A 109 3821 6007 4716 561 211 2144 O ATOM 833 CB VAL A 109 11.841 40.928 7.260 1.00 36.68 C ANISOU 833 CB VAL A 109 3859 5720 4360 538 311 1921 C ATOM 834 CG1 VAL A 109 11.954 42.512 7.093 1.00 34.35 C ANISOU 834 CG1 VAL A 109 3549 5453 4051 450 255 1923 C ATOM 835 CG2 VAL A 109 10.446 40.409 6.724 1.00 33.07 C ANISOU 835 CG2 VAL A 109 3506 5207 3852 569 382 1813 C ATOM 0 H VAL A 109 12.356 38.483 7.275 1.00 38.37 H new ATOM 0 HA VAL A 109 12.821 40.454 5.563 1.00 37.50 H new ATOM 0 HB VAL A 109 11.923 40.728 8.206 1.00 36.68 H new ATOM 0 HG11 VAL A 109 11.240 42.942 7.589 1.00 34.35 H new ATOM 0 HG12 VAL A 109 12.811 42.813 7.434 1.00 34.35 H new ATOM 0 HG13 VAL A 109 11.881 42.745 6.154 1.00 34.35 H new ATOM 0 HG21 VAL A 109 9.729 40.851 7.206 1.00 33.07 H new ATOM 0 HG22 VAL A 109 10.369 40.607 5.777 1.00 33.07 H new ATOM 0 HG23 VAL A 109 10.383 39.451 6.860 1.00 33.07 H new ATOM 836 N VAL A 110 15.068 41.310 6.042 1.00 41.24 N ANISOU 836 N VAL A 110 4121 6420 5129 582 355 2133 N ATOM 837 CA VAL A 110 16.366 41.887 6.378 1.00 42.37 C ANISOU 837 CA VAL A 110 4130 6616 5354 542 291 2232 C ATOM 838 C VAL A 110 16.189 43.359 6.753 1.00 42.56 C ANISOU 838 C VAL A 110 4183 6654 5335 425 198 2221 C ATOM 839 O VAL A 110 17.053 43.912 7.439 1.00 42.84 O ANISOU 839 O VAL A 110 4137 6723 5417 365 101 2292 O ATOM 840 CB VAL A 110 17.487 41.765 5.277 1.00 43.97 C ANISOU 840 CB VAL A 110 4200 6854 5653 592 397 2291 C ATOM 841 CG1 VAL A 110 17.978 40.316 5.045 1.00 47.14 C ANISOU 841 CG1 VAL A 110 4542 7242 6127 711 483 2323 C ATOM 842 CG2 VAL A 110 17.116 42.492 3.962 1.00 43.93 C ANISOU 842 CG2 VAL A 110 4244 6847 5600 571 494 2241 C ATOM 0 H VAL A 110 14.840 41.391 5.217 1.00 41.24 H new ATOM 0 HA VAL A 110 16.686 41.354 7.122 1.00 42.37 H new ATOM 0 HB VAL A 110 18.253 42.236 5.641 1.00 43.97 H new ATOM 0 HG11 VAL A 110 18.664 40.312 4.359 1.00 47.14 H new ATOM 0 HG12 VAL A 110 18.345 39.963 5.870 1.00 47.14 H new ATOM 0 HG13 VAL A 110 17.233 39.763 4.760 1.00 47.14 H new ATOM 0 HG21 VAL A 110 17.836 42.387 3.320 1.00 43.93 H new ATOM 0 HG22 VAL A 110 16.302 42.110 3.599 1.00 43.93 H new ATOM 0 HG23 VAL A 110 16.978 43.435 4.141 1.00 43.93 H new ATOM 843 N SER A 111 15.130 44.027 6.253 1.00 39.92 N ANISOU 843 N SER A 111 3958 6292 4919 391 223 2137 N ATOM 844 CA SER A 111 14.886 45.411 6.659 1.00 40.24 C ANISOU 844 CA SER A 111 4038 6333 4918 285 136 2121 C ATOM 845 C SER A 111 13.403 45.806 6.564 1.00 38.87 C ANISOU 845 C SER A 111 4006 6106 4655 266 142 2014 C ATOM 846 O SER A 111 12.680 45.365 5.655 1.00 38.43 O ANISOU 846 O SER A 111 4002 6024 4574 323 227 1956 O ATOM 847 CB SER A 111 15.730 46.418 5.810 1.00 41.52 C ANISOU 847 CB SER A 111 4119 6533 5124 239 160 2171 C ATOM 848 OG SER A 111 15.134 46.622 4.562 1.00 41.36 O ANISOU 848 OG SER A 111 4161 6492 5063 264 255 2117 O ATOM 0 H SER A 111 14.562 43.702 5.695 1.00 39.92 H new ATOM 0 HA SER A 111 15.158 45.459 7.589 1.00 40.24 H new ATOM 0 HB2 SER A 111 15.806 47.263 6.281 1.00 41.52 H new ATOM 0 HB3 SER A 111 16.630 46.076 5.693 1.00 41.52 H new ATOM 0 HG SER A 111 14.553 47.225 4.624 1.00 41.36 H new ATOM 849 N AMET A 112 12.977 46.671 7.480 0.50 38.95 N ANISOU 849 N AMET A 112 4077 6098 4624 183 51 1989 N ATOM 850 N BMET A 112 12.958 46.620 7.520 0.50 39.01 N ANISOU 850 N BMET A 112 4087 6105 4631 185 51 1988 N ATOM 851 CA AMET A 112 11.616 47.164 7.479 0.50 38.18 C ANISOU 851 CA AMET A 112 4097 5947 4462 162 53 1890 C ATOM 852 CA BMET A 112 11.617 47.175 7.485 0.50 38.12 C ANISOU 852 CA BMET A 112 4090 5939 4454 161 52 1890 C ATOM 853 C AMET A 112 11.731 48.648 7.702 0.50 37.63 C ANISOU 853 C AMET A 112 4045 5875 4378 66 -18 1894 C ATOM 854 C BMET A 112 11.776 48.655 7.663 0.50 37.62 C ANISOU 854 C BMET A 112 4040 5877 4379 66 -16 1898 C ATOM 855 O AMET A 112 12.504 49.099 8.549 0.50 36.85 O ANISOU 855 O AMET A 112 3912 5799 4292 0 -99 1950 O ATOM 856 O BMET A 112 12.594 49.108 8.461 0.50 36.73 O ANISOU 856 O BMET A 112 3887 5788 4281 1 -96 1957 O ATOM 857 CB AMET A 112 10.752 46.462 8.563 0.50 37.71 C ANISOU 857 CB AMET A 112 4120 5846 4363 170 35 1836 C ATOM 858 CB BMET A 112 10.690 46.601 8.588 0.50 37.84 C ANISOU 858 CB BMET A 112 4143 5859 4375 162 30 1831 C ATOM 859 CG AMET A 112 10.521 47.246 9.837 0.50 38.38 C ANISOU 859 CG AMET A 112 4269 5907 4406 81 -54 1820 C ATOM 860 CG BMET A 112 9.240 46.988 8.359 0.50 36.70 C ANISOU 860 CG BMET A 112 4096 5657 4191 158 57 1723 C ATOM 861 SD AMET A 112 9.486 48.673 9.568 0.50 36.86 S ANISOU 861 SD AMET A 112 4158 5668 4181 22 -62 1735 S ATOM 862 SD BMET A 112 8.165 47.037 9.803 0.50 42.52 S ANISOU 862 SD BMET A 112 4943 6334 4878 109 25 1648 S ATOM 863 CE AMET A 112 8.287 48.594 10.909 0.50 38.49 C ANISOU 863 CE AMET A 112 4489 5806 4331 -13 -74 1647 C ATOM 864 CE BMET A 112 9.186 48.126 10.810 0.50 37.88 C ANISOU 864 CE BMET A 112 4345 5771 4275 6 -87 1717 C ATOM 0 H AMET A 112 13.469 46.983 8.113 0.50 39.01 H new ATOM 0 H BMET A 112 13.425 46.862 8.201 0.50 39.01 H new ATOM 0 HA AMET A 112 11.161 46.973 6.644 0.50 38.12 H new ATOM 0 HA BMET A 112 11.192 46.944 6.644 0.50 38.12 H new ATOM 0 HB2AMET A 112 9.889 46.248 8.175 0.50 37.84 H new ATOM 0 HB2BMET A 112 10.768 45.634 8.606 0.50 37.84 H new ATOM 0 HB3AMET A 112 11.176 45.621 8.794 0.50 37.84 H new ATOM 0 HB3BMET A 112 10.979 46.926 9.455 0.50 37.84 H new ATOM 0 HG2AMET A 112 10.109 46.670 10.500 0.50 36.70 H new ATOM 0 HG2BMET A 112 9.225 47.864 7.943 0.50 36.70 H new ATOM 0 HG3AMET A 112 11.375 47.531 10.199 0.50 36.70 H new ATOM 0 HG3BMET A 112 8.859 46.364 7.721 0.50 36.70 H new ATOM 0 HE1AMET A 112 7.489 49.086 10.660 0.50 37.88 H new ATOM 0 HE1BMET A 112 8.617 48.723 11.320 0.50 37.88 H new ATOM 0 HE2AMET A 112 8.054 47.668 11.081 0.50 37.88 H new ATOM 0 HE2BMET A 112 9.724 47.595 11.418 0.50 37.88 H new ATOM 0 HE3AMET A 112 8.671 48.985 11.710 0.50 37.88 H new ATOM 0 HE3BMET A 112 9.768 48.648 10.235 0.50 37.88 H new ATOM 865 N ARG A 113 10.997 49.417 6.896 1.00 36.36 N ANISOU 865 N ARG A 113 3938 5684 4193 57 8 1839 N ATOM 866 CA ARG A 113 10.968 50.820 7.074 1.00 37.44 C ANISOU 866 CA ARG A 113 4107 5804 4314 -28 -52 1835 C ATOM 867 C ARG A 113 9.470 51.168 7.118 1.00 36.62 C ANISOU 867 C ARG A 113 4112 5632 4171 -23 -48 1729 C ATOM 868 O ARG A 113 8.710 50.709 6.289 1.00 37.63 O ANISOU 868 O ARG A 113 4265 5738 4295 41 9 1679 O ATOM 869 CB ARG A 113 11.763 51.516 5.941 1.00 37.15 C ANISOU 869 CB ARG A 113 4014 5797 4304 -46 -26 1891 C ATOM 870 CG ARG A 113 13.171 50.894 5.782 1.00 42.99 C ANISOU 870 CG ARG A 113 4626 6603 5106 -28 -1 1988 C ATOM 871 CD ARG A 113 14.154 51.573 4.768 1.00 52.50 C ANISOU 871 CD ARG A 113 5759 7841 6348 -59 39 2055 C ATOM 872 NE ARG A 113 13.745 52.859 4.198 1.00 63.58 N ANISOU 872 NE ARG A 113 7234 9208 7714 -117 27 2030 N ATOM 873 CZ ARG A 113 13.993 54.054 4.727 1.00 64.02 C ANISOU 873 CZ ARG A 113 7303 9254 7769 -215 -53 2047 C ATOM 874 NH1 ARG A 113 14.620 54.144 5.869 1.00 67.33 N ANISOU 874 NH1 ARG A 113 7672 9696 8214 -272 -135 2085 N ATOM 875 NH2 ARG A 113 13.559 55.147 4.146 1.00 58.91 N ANISOU 875 NH2 ARG A 113 6730 8564 7088 -256 -58 2022 N ATOM 0 H AARG A 113 10.516 49.123 6.246 0.50 36.36 H new ATOM 0 H BARG A 113 10.485 49.119 6.272 0.50 36.36 H new ATOM 0 HA ARG A 113 11.399 51.130 7.886 1.00 37.44 H new ATOM 0 HB2 ARG A 113 11.276 51.438 5.106 1.00 37.15 H new ATOM 0 HB3 ARG A 113 11.845 52.463 6.134 1.00 37.15 H new ATOM 0 HG2 ARG A 113 13.596 50.890 6.654 1.00 42.99 H new ATOM 0 HG3 ARG A 113 13.060 49.968 5.516 1.00 42.99 H new ATOM 0 HD2 ARG A 113 15.006 51.699 5.214 1.00 52.50 H new ATOM 0 HD3 ARG A 113 14.306 50.954 4.036 1.00 52.50 H new ATOM 0 HE ARG A 113 13.307 52.840 3.458 1.00 63.58 H new ATOM 0 HH11 ARG A 113 14.872 53.431 6.278 1.00 67.33 H new ATOM 0 HH12 ARG A 113 14.781 54.916 6.212 1.00 67.33 H new ATOM 0 HH21 ARG A 113 13.109 55.096 3.415 1.00 58.91 H new ATOM 0 HH22 ARG A 113 13.725 55.915 4.496 1.00 58.91 H new ATOM 876 N ALA A 114 9.071 51.952 8.103 1.00 36.72 N ANISOU 876 N ALA A 114 4187 5608 4160 -91 -108 1694 N ATOM 877 CA ALA A 114 7.717 52.421 8.227 1.00 36.53 C ANISOU 877 CA ALA A 114 4251 5513 4116 -91 -102 1596 C ATOM 878 C ALA A 114 7.611 53.944 7.929 1.00 36.99 C ANISOU 878 C ALA A 114 4346 5536 4172 -151 -144 1587 C ATOM 879 O ALA A 114 8.146 54.821 8.654 1.00 37.72 O ANISOU 879 O ALA A 114 4455 5625 4252 -235 -204 1615 O ATOM 880 CB ALA A 114 7.166 52.066 9.603 1.00 37.15 C ANISOU 880 CB ALA A 114 4389 5558 4167 -114 -114 1548 C ATOM 0 H ALA A 114 9.593 52.229 8.728 1.00 36.72 H new ATOM 0 HA ALA A 114 7.172 51.973 7.561 1.00 36.53 H new ATOM 0 HB1 ALA A 114 6.253 52.385 9.679 1.00 37.15 H new ATOM 0 HB2 ALA A 114 7.182 51.103 9.720 1.00 37.15 H new ATOM 0 HB3 ALA A 114 7.712 52.483 10.288 1.00 37.15 H new ATOM 881 N LEU A 115 6.916 54.281 6.843 1.00 35.59 N ANISOU 881 N LEU A 115 4191 5327 4005 -111 -119 1550 N ATOM 882 CA LEU A 115 6.737 55.692 6.519 1.00 35.57 C ANISOU 882 CA LEU A 115 4233 5280 4002 -159 -159 1541 C ATOM 883 C LEU A 115 5.344 56.229 6.898 1.00 35.68 C ANISOU 883 C LEU A 115 4323 5208 4025 -152 -168 1440 C ATOM 884 O LEU A 115 4.306 55.737 6.386 1.00 34.02 O ANISOU 884 O LEU A 115 4123 4966 3836 -83 -137 1378 O ATOM 885 CB LEU A 115 6.884 55.873 5.028 1.00 37.42 C ANISOU 885 CB LEU A 115 4456 5523 4240 -124 -137 1572 C ATOM 886 CG LEU A 115 8.266 56.104 4.453 1.00 44.57 C ANISOU 886 CG LEU A 115 5303 6487 5144 -161 -129 1671 C ATOM 887 CD1 LEU A 115 8.901 54.666 4.299 1.00 51.68 C ANISOU 887 CD1 LEU A 115 6124 7456 6055 -103 -69 1711 C ATOM 888 CD2 LEU A 115 8.181 56.810 3.096 1.00 40.55 C ANISOU 888 CD2 LEU A 115 4832 5954 4622 -154 -118 1686 C ATOM 0 H LEU A 115 6.551 53.726 6.297 1.00 35.59 H new ATOM 0 HA LEU A 115 7.405 56.179 7.027 1.00 35.57 H new ATOM 0 HB2 LEU A 115 6.515 55.085 4.599 1.00 37.42 H new ATOM 0 HB3 LEU A 115 6.328 56.624 4.767 1.00 37.42 H new ATOM 0 HG LEU A 115 8.802 56.675 5.025 1.00 44.57 H new ATOM 0 HD11 LEU A 115 9.795 54.745 3.932 1.00 51.68 H new ATOM 0 HD12 LEU A 115 8.945 54.237 5.168 1.00 51.68 H new ATOM 0 HD13 LEU A 115 8.353 54.132 3.703 1.00 51.68 H new ATOM 0 HD21 LEU A 115 9.075 56.948 2.746 1.00 40.55 H new ATOM 0 HD22 LEU A 115 7.673 56.262 2.477 1.00 40.55 H new ATOM 0 HD23 LEU A 115 7.741 57.668 3.204 1.00 40.55 H new ATOM 889 N PHE A 116 5.321 57.228 7.760 1.00 35.14 N ANISOU 889 N PHE A 116 4305 5099 3949 -224 -210 1424 N ATOM 890 CA PHE A 116 4.108 57.980 8.075 1.00 36.34 C ANISOU 890 CA PHE A 116 4527 5159 4122 -222 -213 1333 C ATOM 891 C PHE A 116 4.567 59.279 8.715 1.00 36.73 C ANISOU 891 C PHE A 116 4629 5175 4153 -315 -265 1348 C ATOM 892 O PHE A 116 5.646 59.316 9.294 1.00 37.94 O ANISOU 892 O PHE A 116 4768 5375 4273 -383 -296 1411 O ATOM 893 CB PHE A 116 3.200 57.192 9.016 1.00 36.71 C ANISOU 893 CB PHE A 116 4595 5179 4176 -197 -167 1253 C ATOM 894 CG PHE A 116 3.815 56.939 10.396 1.00 40.44 C ANISOU 894 CG PHE A 116 5095 5672 4599 -263 -174 1272 C ATOM 895 CD1 PHE A 116 3.415 57.719 11.486 1.00 41.71 C ANISOU 895 CD1 PHE A 116 5340 5766 4741 -325 -181 1217 C ATOM 896 CD2 PHE A 116 4.796 55.953 10.582 1.00 43.35 C ANISOU 896 CD2 PHE A 116 5411 6120 4940 -264 -179 1345 C ATOM 897 CE1 PHE A 116 3.945 57.529 12.747 1.00 43.56 C ANISOU 897 CE1 PHE A 116 5623 6012 4917 -394 -197 1232 C ATOM 898 CE2 PHE A 116 5.369 55.741 11.881 1.00 43.49 C ANISOU 898 CE2 PHE A 116 5464 6152 4910 -328 -206 1368 C ATOM 899 CZ PHE A 116 4.923 56.532 12.950 1.00 44.62 C ANISOU 899 CZ PHE A 116 5706 6227 5020 -396 -218 1311 C ATOM 0 H PHE A 116 6.017 57.497 8.188 1.00 35.14 H new ATOM 0 HA PHE A 116 3.586 58.151 7.276 1.00 36.34 H new ATOM 0 HB2 PHE A 116 2.365 57.674 9.126 1.00 36.71 H new ATOM 0 HB3 PHE A 116 2.984 56.340 8.606 1.00 36.71 H new ATOM 0 HD1 PHE A 116 2.776 58.382 11.358 1.00 41.71 H new ATOM 0 HD2 PHE A 116 5.076 55.435 9.862 1.00 43.35 H new ATOM 0 HE1 PHE A 116 3.659 58.055 13.459 1.00 43.56 H new ATOM 0 HE2 PHE A 116 6.023 55.092 12.011 1.00 43.49 H new ATOM 0 HZ PHE A 116 5.275 56.398 13.800 1.00 44.62 H new ATOM 900 N GLY A 117 3.805 60.350 8.564 1.00 36.68 N ANISOU 900 N GLY A 117 4681 5084 4171 -319 -280 1296 N ATOM 901 CA GLY A 117 4.109 61.653 9.138 1.00 38.16 C ANISOU 901 CA GLY A 117 4935 5221 4344 -405 -324 1298 C ATOM 902 C GLY A 117 2.918 62.113 9.959 1.00 37.83 C ANISOU 902 C GLY A 117 4967 5081 4326 -400 -298 1192 C ATOM 903 O GLY A 117 1.948 61.364 10.134 1.00 36.13 O ANISOU 903 O GLY A 117 4740 4848 4142 -336 -244 1123 O ATOM 0 H GLY A 117 3.074 60.340 8.111 1.00 36.68 H new ATOM 0 HA2 GLY A 117 4.901 61.598 9.696 1.00 38.16 H new ATOM 0 HA3 GLY A 117 4.301 62.294 8.435 1.00 38.16 H new ATOM 904 N GLU A 118 2.938 63.343 10.457 1.00 39.33 N ANISOU 904 N GLU A 118 5234 5200 4509 -466 -326 1173 N ATOM 905 CA GLU A 118 1.818 63.808 11.322 1.00 41.24 C ANISOU 905 CA GLU A 118 5552 5340 4778 -462 -284 1065 C ATOM 906 C GLU A 118 0.431 63.745 10.641 1.00 39.93 C ANISOU 906 C GLU A 118 5359 5110 4703 -357 -246 990 C ATOM 907 O GLU A 118 -0.578 63.413 11.292 1.00 38.84 O ANISOU 907 O GLU A 118 5233 4921 4603 -325 -180 900 O ATOM 908 CB GLU A 118 2.130 65.168 12.011 1.00 41.98 C ANISOU 908 CB GLU A 118 5747 5360 4844 -556 -318 1056 C ATOM 909 CG GLU A 118 3.348 65.016 13.041 1.00 49.32 C ANISOU 909 CG GLU A 118 6710 6348 5681 -668 -357 1111 C ATOM 910 CD GLU A 118 4.032 66.347 13.535 1.00 59.57 C ANISOU 910 CD GLU A 118 8100 7596 6939 -783 -418 1131 C ATOM 911 OE1 GLU A 118 3.373 67.217 14.200 1.00 61.78 O ANISOU 911 OE1 GLU A 118 8487 7768 7220 -811 -393 1051 O ATOM 912 OE2 GLU A 118 5.274 66.516 13.289 1.00 67.32 O ANISOU 912 OE2 GLU A 118 9044 8644 7890 -852 -488 1227 O ATOM 0 H GLU A 118 3.562 63.919 10.321 1.00 39.33 H new ATOM 0 HA GLU A 118 1.749 63.160 12.041 1.00 41.24 H new ATOM 0 HB2 GLU A 118 2.349 65.833 11.340 1.00 41.98 H new ATOM 0 HB3 GLU A 118 1.342 65.487 12.479 1.00 41.98 H new ATOM 0 HG2 GLU A 118 3.027 64.534 13.819 1.00 49.32 H new ATOM 0 HG3 GLU A 118 4.028 64.463 12.625 1.00 49.32 H new ATOM 913 N LYS A 119 0.383 64.014 9.337 1.00 39.76 N ANISOU 913 N LYS A 119 5299 5091 4717 -308 -289 1029 N ATOM 914 CA LYS A 119 -0.869 63.977 8.570 1.00 39.73 C ANISOU 914 CA LYS A 119 5265 5027 4803 -210 -281 969 C ATOM 915 C LYS A 119 -1.422 62.584 8.450 1.00 38.26 C ANISOU 915 C LYS A 119 5007 4890 4640 -143 -233 938 C ATOM 916 O LYS A 119 -2.580 62.447 8.062 1.00 37.58 O ANISOU 916 O LYS A 119 4889 4750 4639 -69 -221 872 O ATOM 917 CB LYS A 119 -0.718 64.566 7.137 1.00 42.57 C ANISOU 917 CB LYS A 119 5620 5378 5177 -178 -352 1029 C ATOM 918 CG LYS A 119 -0.907 66.096 6.983 1.00 50.08 C ANISOU 918 CG LYS A 119 6645 6225 6158 -200 -400 1023 C ATOM 919 CD LYS A 119 -2.278 66.554 7.524 1.00 57.98 C ANISOU 919 CD LYS A 119 7662 7110 7259 -149 -370 913 C ATOM 920 CE LYS A 119 -3.131 67.247 6.453 1.00 64.44 C ANISOU 920 CE LYS A 119 8481 7842 8163 -72 -432 902 C ATOM 921 NZ LYS A 119 -2.728 68.673 6.322 1.00 68.76 N ANISOU 921 NZ LYS A 119 9115 8312 8697 -120 -483 937 N ATOM 0 H LYS A 119 1.074 64.223 8.870 1.00 39.76 H new ATOM 0 HA LYS A 119 -1.484 64.530 9.076 1.00 39.73 H new ATOM 0 HB2 LYS A 119 0.165 64.337 6.808 1.00 42.57 H new ATOM 0 HB3 LYS A 119 -1.360 64.123 6.560 1.00 42.57 H new ATOM 0 HG2 LYS A 119 -0.199 66.560 7.457 1.00 50.08 H new ATOM 0 HG3 LYS A 119 -0.829 66.340 6.048 1.00 50.08 H new ATOM 0 HD2 LYS A 119 -2.759 65.786 7.869 1.00 57.98 H new ATOM 0 HD3 LYS A 119 -2.142 67.161 8.268 1.00 57.98 H new ATOM 0 HE2 LYS A 119 -3.025 66.794 5.602 1.00 64.44 H new ATOM 0 HE3 LYS A 119 -4.070 67.189 6.690 1.00 64.44 H new ATOM 0 HZ1 LYS A 119 -3.227 69.067 5.699 1.00 68.76 H new ATOM 0 HZ2 LYS A 119 -2.844 69.087 7.101 1.00 68.76 H new ATOM 0 HZ3 LYS A 119 -1.871 68.719 6.087 1.00 68.76 H new ATOM 922 N ASN A 120 -0.624 61.560 8.835 1.00 34.89 N ANISOU 922 N ASN A 120 4554 4557 4146 -171 -208 982 N ATOM 923 CA ASN A 120 -1.082 60.181 8.792 1.00 32.73 C ANISOU 923 CA ASN A 120 4222 4326 3888 -114 -158 954 C ATOM 924 C ASN A 120 -1.535 59.610 10.177 1.00 34.19 C ANISOU 924 C ASN A 120 4432 4492 4067 -137 -80 885 C ATOM 925 O ASN A 120 -1.926 58.453 10.245 1.00 32.96 O ANISOU 925 O ASN A 120 4237 4366 3923 -98 -32 860 O ATOM 926 CB ASN A 120 -0.022 59.301 8.179 1.00 30.17 C ANISOU 926 CB ASN A 120 3850 4107 3505 -112 -172 1045 C ATOM 927 CG ASN A 120 0.463 59.846 6.789 1.00 29.79 C ANISOU 927 CG ASN A 120 3793 4075 3451 -97 -232 1114 C ATOM 928 OD1 ASN A 120 1.675 60.086 6.580 1.00 32.79 O ANISOU 928 OD1 ASN A 120 4171 4510 3777 -147 -257 1201 O ATOM 929 ND2 ASN A 120 -0.485 60.017 5.847 1.00 29.34 N ANISOU 929 ND2 ASN A 120 3730 3967 3450 -30 -254 1077 N ATOM 0 H ASN A 120 0.181 61.659 9.121 1.00 34.89 H new ATOM 0 HA ASN A 120 -1.878 60.181 8.237 1.00 32.73 H new ATOM 0 HB2 ASN A 120 0.735 59.239 8.783 1.00 30.17 H new ATOM 0 HB3 ASN A 120 -0.372 58.403 8.069 1.00 30.17 H new ATOM 0 HD21 ASN A 120 -0.268 60.302 5.065 1.00 29.34 H new ATOM 0 HD22 ASN A 120 -1.307 59.842 6.028 1.00 29.34 H new ATOM 930 N ILE A 121 -1.514 60.468 11.185 1.00 34.47 N ANISOU 930 N ILE A 121 4544 4471 4083 -201 -69 854 N ATOM 931 CA ILE A 121 -2.081 60.223 12.552 1.00 35.90 C ANISOU 931 CA ILE A 121 4782 4604 4253 -233 14 774 C ATOM 932 C ILE A 121 -3.423 60.887 12.646 1.00 36.33 C ANISOU 932 C ILE A 121 4846 4547 4410 -193 65 669 C ATOM 933 O ILE A 121 -3.512 62.136 12.617 1.00 39.60 O ANISOU 933 O ILE A 121 5306 4890 4848 -211 36 655 O ATOM 934 CB ILE A 121 -1.180 60.808 13.619 1.00 36.68 C ANISOU 934 CB ILE A 121 4977 4702 4258 -337 -7 804 C ATOM 935 CG1 ILE A 121 0.224 60.199 13.448 1.00 34.77 C ANISOU 935 CG1 ILE A 121 4704 4573 3936 -373 -71 917 C ATOM 936 CG2 ILE A 121 -1.770 60.465 15.073 1.00 36.62 C ANISOU 936 CG2 ILE A 121 5054 4641 4218 -375 89 720 C ATOM 937 CD1 ILE A 121 1.373 60.979 14.173 1.00 38.61 C ANISOU 937 CD1 ILE A 121 5262 5069 4338 -483 -137 974 C ATOM 0 H ILE A 121 -1.159 61.248 11.111 1.00 34.47 H new ATOM 0 HA ILE A 121 -2.157 59.266 12.691 1.00 35.90 H new ATOM 0 HB ILE A 121 -1.131 61.773 13.532 1.00 36.68 H new ATOM 0 HG12 ILE A 121 0.210 59.288 13.780 1.00 34.77 H new ATOM 0 HG13 ILE A 121 0.429 60.153 12.501 1.00 34.77 H new ATOM 0 HG21 ILE A 121 -1.191 60.841 15.754 1.00 36.62 H new ATOM 0 HG22 ILE A 121 -2.659 60.844 15.159 1.00 36.62 H new ATOM 0 HG23 ILE A 121 -1.817 59.503 15.184 1.00 36.62 H new ATOM 0 HD11 ILE A 121 2.219 60.531 14.015 1.00 38.61 H new ATOM 0 HD12 ILE A 121 1.418 61.884 13.828 1.00 38.61 H new ATOM 0 HD13 ILE A 121 1.195 61.006 15.126 1.00 38.61 H new ATOM 938 N HIS A 122 -4.462 60.082 12.748 1.00 35.46 N ANISOU 938 N HIS A 122 4690 4415 4370 -138 140 597 N ATOM 939 CA HIS A 122 -5.828 60.534 12.759 1.00 37.38 C ANISOU 939 CA HIS A 122 4909 4555 4738 -86 195 494 C ATOM 940 C HIS A 122 -6.450 60.312 14.132 1.00 38.98 C ANISOU 940 C HIS A 122 5171 4698 4941 -123 323 404 C ATOM 941 O HIS A 122 -6.601 59.159 14.560 1.00 37.06 O ANISOU 941 O HIS A 122 4915 4493 4674 -125 388 389 O ATOM 942 CB HIS A 122 -6.598 59.778 11.679 1.00 36.31 C ANISOU 942 CB HIS A 122 4660 4437 4700 4 180 480 C ATOM 943 CG HIS A 122 -5.957 59.925 10.321 1.00 35.87 C ANISOU 943 CG HIS A 122 4568 4437 4624 34 63 570 C ATOM 944 ND1 HIS A 122 -6.021 61.104 9.601 1.00 36.83 N ANISOU 944 ND1 HIS A 122 4700 4507 4787 53 -15 587 N ATOM 945 CD2 HIS A 122 -5.169 59.090 9.613 1.00 36.26 C ANISOU 945 CD2 HIS A 122 4586 4584 4606 42 20 649 C ATOM 946 CE1 HIS A 122 -5.294 60.982 8.503 1.00 39.72 C ANISOU 946 CE1 HIS A 122 5050 4939 5104 65 -99 674 C ATOM 947 NE2 HIS A 122 -4.779 59.767 8.479 1.00 35.27 N ANISOU 947 NE2 HIS A 122 4457 4466 4477 61 -75 711 N ATOM 0 H HIS A 122 -4.385 59.228 12.815 1.00 35.46 H new ATOM 0 HA HIS A 122 -5.865 61.485 12.574 1.00 37.38 H new ATOM 0 HB2 HIS A 122 -6.644 58.838 11.914 1.00 36.31 H new ATOM 0 HB3 HIS A 122 -7.510 60.107 11.643 1.00 36.31 H new ATOM 0 HD1 HIS A 122 -6.463 61.805 9.831 1.00 36.83 H new ATOM 0 HD2 HIS A 122 -4.934 58.221 9.847 1.00 36.26 H new ATOM 0 HE1 HIS A 122 -5.167 61.640 7.858 1.00 39.72 H new ATOM 948 N ALA A 123 -6.805 61.417 14.790 1.00 42.15 N ANISOU 948 N ALA A 123 5645 5002 5366 -152 363 344 N ATOM 949 CA ALA A 123 -7.274 61.395 16.202 1.00 44.92 C ANISOU 949 CA ALA A 123 6090 5286 5693 -204 495 258 C ATOM 950 C ALA A 123 -8.094 62.620 16.489 1.00 47.61 C ANISOU 950 C ALA A 123 6465 5497 6129 -191 548 171 C ATOM 951 O ALA A 123 -7.718 63.714 16.095 1.00 47.67 O ANISOU 951 O ALA A 123 6501 5473 6137 -197 468 202 O ATOM 952 CB ALA A 123 -6.092 61.264 17.180 1.00 44.14 C ANISOU 952 CB ALA A 123 6118 5235 5418 -310 479 315 C ATOM 0 H ALA A 123 -6.785 62.203 14.441 1.00 42.15 H new ATOM 0 HA ALA A 123 -7.836 60.615 16.330 1.00 44.92 H new ATOM 0 HB1 ALA A 123 -6.425 61.252 18.091 1.00 44.14 H new ATOM 0 HB2 ALA A 123 -5.613 60.440 17.001 1.00 44.14 H new ATOM 0 HB3 ALA A 123 -5.492 62.017 17.065 1.00 44.14 H new ATOM 953 N GLY A 124 -9.239 62.446 17.175 1.00 51.62 N ANISOU 953 N GLY A 124 6968 5920 6724 -171 693 59 N ATOM 954 CA GLY A 124 -10.014 63.600 17.658 1.00 54.42 C ANISOU 954 CA GLY A 124 7370 6138 7168 -163 773 -35 C ATOM 955 C GLY A 124 -9.256 64.265 18.816 1.00 57.35 C ANISOU 955 C GLY A 124 7929 6475 7386 -273 803 -37 C ATOM 956 O GLY A 124 -8.066 63.926 19.074 1.00 55.93 O ANISOU 956 O GLY A 124 7823 6384 7043 -350 728 50 O ATOM 0 H GLY A 124 -9.577 61.679 17.367 1.00 51.62 H new ATOM 0 HA2 GLY A 124 -10.151 64.236 16.939 1.00 54.42 H new ATOM 0 HA3 GLY A 124 -10.892 63.313 17.954 1.00 54.42 H new ATOM 957 N ALA A 125 -9.933 65.185 19.534 1.00 59.29 N ANISOU 957 N ALA A 125 8253 6589 7687 -283 912 -136 N ATOM 958 CA ALA A 125 -9.283 65.914 20.629 1.00 60.74 C ANISOU 958 CA ALA A 125 8632 6723 7724 -392 940 -148 C ATOM 959 C ALA A 125 -8.726 64.968 21.693 1.00 61.00 C ANISOU 959 C ALA A 125 8781 6813 7585 -487 991 -133 C ATOM 960 O ALA A 125 -9.256 63.854 21.857 1.00 60.77 O ANISOU 960 O ALA A 125 8695 6815 7582 -462 1077 -159 O ATOM 961 CB ALA A 125 -10.226 66.943 21.236 1.00 62.42 C ANISOU 961 CB ALA A 125 8911 6774 8032 -378 1075 -270 C ATOM 962 OXT ALA A 125 -7.736 65.268 22.392 1.00 60.98 O ANISOU 962 OXT ALA A 125 8930 6826 7414 -591 940 -90 O ATOM 0 H ALA A 125 -10.756 65.394 19.401 1.00 59.29 H new ATOM 0 HA ALA A 125 -8.527 66.390 20.252 1.00 60.74 H new ATOM 0 HB1 ALA A 125 -9.775 67.411 21.956 1.00 62.42 H new ATOM 0 HB2 ALA A 125 -10.493 67.580 20.554 1.00 62.42 H new ATOM 0 HB3 ALA A 125 -11.013 66.495 21.585 1.00 62.42 H new TER 963 ALA A 125 HETATM 964 S SO4 A 126 -7.754 63.797 11.234 1.00110.35 S HETATM 965 O1 SO4 A 126 -6.532 64.165 10.507 1.00110.55 O HETATM 966 O2 SO4 A 126 -8.459 62.724 10.518 1.00109.84 O HETATM 967 O3 SO4 A 126 -7.411 63.399 12.601 1.00108.91 O HETATM 968 O4 SO4 A 126 -8.621 64.973 11.301 1.00111.02 O HETATM 969 S SO4 A 127 10.833 52.761 1.748 0.50 94.25 S HETATM 970 O1 SO4 A 127 11.558 51.549 1.388 0.50 94.21 O HETATM 971 O2 SO4 A 127 9.393 52.650 1.460 0.50 94.02 O HETATM 972 O3 SO4 A 127 11.029 53.044 3.162 0.50 94.04 O HETATM 973 O4 SO4 A 127 11.456 53.826 0.980 0.50 94.20 O HETATM 974 S SO4 A 128 20.579 35.762 -2.038 1.00162.76 S HETATM 975 O1 SO4 A 128 20.567 36.855 -3.013 1.00163.25 O HETATM 976 O2 SO4 A 128 19.697 34.701 -2.534 1.00162.83 O HETATM 977 O3 SO4 A 128 21.941 35.242 -1.937 1.00163.04 O HETATM 978 O4 SO4 A 128 20.149 36.283 -0.730 1.00162.30 O HETATM 979 C1 AASD A 129 3.025 49.689 14.758 0.50 41.91 C HETATM 980 C1 BASD A 129 4.650 50.523 15.528 0.50 55.15 C HETATM 981 C10AASD A 129 3.549 51.098 14.818 0.50 45.56 C HETATM 982 C10BASD A 129 4.618 52.043 15.320 0.50 55.27 C HETATM 983 C11AASD A 129 3.006 51.642 17.321 0.50 46.39 C HETATM 984 C11BASD A 129 4.811 53.300 17.603 0.50 56.15 C HETATM 985 C12AASD A 129 2.333 52.593 18.339 0.50 46.63 C HETATM 986 C12BASD A 129 4.639 54.721 18.322 0.50 56.51 C HETATM 987 C13AASD A 129 2.756 54.011 18.000 0.50 48.59 C HETATM 988 C13BASD A 129 3.869 55.869 17.572 0.50 57.27 C HETATM 989 C14AASD A 129 2.276 54.347 16.586 0.50 49.51 C HETATM 990 C14BASD A 129 2.766 55.260 16.706 0.50 56.63 C HETATM 991 C15AASD A 129 2.477 55.890 16.502 0.50 50.07 C HETATM 992 C15BASD A 129 2.146 56.554 16.094 0.50 56.57 C HETATM 993 C16AASD A 129 1.820 56.375 17.812 0.50 46.62 C HETATM 994 C16BASD A 129 1.915 57.425 17.331 0.50 54.24 C HETATM 995 C17AASD A 129 2.078 55.160 18.780 0.50 49.53 C HETATM 996 C17BASD A 129 2.853 56.747 18.357 0.50 57.18 C HETATM 997 C18AASD A 129 4.283 54.161 18.159 0.50 50.71 C HETATM 998 C18BASD A 129 4.822 56.829 16.799 0.50 56.05 C HETATM 999 C19AASD A 129 5.039 51.145 15.230 0.50 45.25 C HETATM 1000 C19BASD A 129 6.054 52.537 15.339 0.50 53.37 C HETATM 1001 C2 AASD A 129 4.099 48.857 14.051 0.50 40.47 C HETATM 1002 C2 BASD A 129 5.639 49.911 14.487 0.50 52.10 C HETATM 1003 C3 AASD A 129 4.284 49.315 12.586 0.50 40.20 C HETATM 1004 C3 BASD A 129 5.125 50.153 13.047 0.50 54.29 C HETATM 1005 C4 AASD A 129 4.085 50.697 12.292 0.50 41.35 C HETATM 1006 C4 BASD A 129 4.364 51.309 12.802 0.50 54.22 C HETATM 1007 C5 AASD A 129 3.663 51.576 13.324 0.50 46.45 C HETATM 1008 C5 BASD A 129 4.085 52.228 13.839 0.50 55.75 C HETATM 1009 C6 AASD A 129 3.451 53.061 13.042 0.50 46.05 C HETATM 1010 C6 BASD A 129 3.182 53.397 13.469 0.50 56.15 C HETATM 1011 C7 AASD A 129 2.506 53.704 14.085 0.50 49.65 C HETATM 1012 C7 BASD A 129 2.304 53.759 14.670 0.50 56.15 C HETATM 1013 C8 AASD A 129 2.976 53.462 15.524 0.50 48.25 C HETATM 1014 C8 BASD A 129 3.308 54.186 15.729 0.50 56.10 C HETATM 1015 C9 AASD A 129 2.738 51.987 15.826 0.50 47.58 C HETATM 1016 C9 BASD A 129 3.875 52.911 16.405 0.50 55.23 C HETATM 1017 O1 AASD A 129 4.681 48.474 11.751 0.50 27.96 O HETATM 1018 O1 BASD A 129 5.387 49.353 12.127 0.50 51.63 O HETATM 1019 O2 AASD A 129 1.849 55.131 19.992 0.50 48.73 O HETATM 1020 O2 BASD A 129 2.701 56.810 19.582 0.50 58.70 O HETATM 0 H193AASD A 129 5.145 50.745 16.107 0.50 53.37 H new HETATM 0 H193BASD A 129 6.460 52.321 16.193 0.50 53.37 H new HETATM 0 H192AASD A 129 5.569 50.652 14.584 0.50 53.37 H new HETATM 0 H192BASD A 129 6.553 52.108 14.627 0.50 53.37 H new HETATM 0 H191AASD A 129 5.338 52.067 15.257 0.50 53.37 H new HETATM 0 H191BASD A 129 6.067 53.498 15.209 0.50 53.37 H new HETATM 0 H183AASD A 129 4.534 53.965 19.075 0.50 56.05 H new HETATM 0 H183BASD A 129 5.439 57.244 17.422 0.50 56.05 H new HETATM 0 H182AASD A 129 4.733 53.543 17.561 0.50 56.05 H new HETATM 0 H182BASD A 129 5.321 56.326 16.137 0.50 56.05 H new HETATM 0 H181AASD A 129 4.544 55.069 17.940 0.50 56.05 H new HETATM 0 H181BASD A 129 4.300 57.516 16.356 0.50 56.05 H new HETATM 0 H162AASD A 129 2.226 57.193 18.140 0.50 54.24 H new HETATM 0 H162BASD A 129 2.152 58.352 17.175 0.50 54.24 H new HETATM 0 H161AASD A 129 0.873 56.554 17.699 0.50 54.24 H new HETATM 0 H161BASD A 129 0.989 57.414 17.619 0.50 54.24 H new HETATM 0 H152AASD A 129 3.415 56.131 16.456 0.50 56.57 H new HETATM 0 H152BASD A 129 2.746 56.978 15.461 0.50 56.57 H new HETATM 0 H151AASD A 129 2.048 56.269 15.719 0.50 56.57 H new HETATM 0 H151BASD A 129 1.319 56.370 15.622 0.50 56.57 H new HETATM 0 H122AASD A 129 1.368 52.507 18.297 0.50 56.51 H new HETATM 0 H122BASD A 129 4.187 54.569 19.166 0.50 56.51 H new HETATM 0 H121AASD A 129 2.599 52.366 19.244 0.50 56.51 H new HETATM 0 H121BASD A 129 5.526 55.052 18.531 0.50 56.51 H new HETATM 0 H112AASD A 129 3.964 51.650 17.475 0.50 56.15 H new HETATM 0 H112BASD A 129 5.726 53.246 17.284 0.50 56.15 H new HETATM 0 H111AASD A 129 2.699 50.738 17.491 0.50 56.15 H new HETATM 0 H111BASD A 129 4.707 52.617 18.284 0.50 56.15 H new HETATM 0 H9 AASD A 129 1.798 51.787 15.693 0.50 55.23 H new HETATM 0 H9 BASD A 129 3.154 52.378 16.776 0.50 55.23 H new HETATM 0 H8 AASD A 129 3.913 53.707 15.581 0.50 56.10 H new HETATM 0 H8 BASD A 129 4.044 54.655 15.306 0.50 56.10 H new HETATM 0 H72AASD A 129 2.449 54.658 13.922 0.50 56.15 H new HETATM 0 H72BASD A 129 1.684 54.474 14.457 0.50 56.15 H new HETATM 0 H71AASD A 129 1.612 53.344 13.974 0.50 56.15 H new HETATM 0 H71BASD A 129 1.773 53.003 14.965 0.50 56.15 H new HETATM 0 H62AASD A 129 4.306 53.519 13.052 0.50 56.15 H new HETATM 0 H62BASD A 129 3.717 54.161 13.205 0.50 56.15 H new HETATM 0 H61AASD A 129 3.079 53.173 12.153 0.50 56.15 H new HETATM 0 H61BASD A 129 2.627 53.162 12.709 0.50 56.15 H new HETATM 0 H4 AASD A 129 4.237 51.033 11.395 0.50 54.22 H new HETATM 0 H4 BASD A 129 4.026 51.478 11.909 0.50 54.22 H new HETATM 0 H22AASD A 129 4.940 48.938 14.527 0.50 52.10 H new HETATM 0 H22BASD A 129 6.517 50.308 14.594 0.50 52.10 H new HETATM 0 H21AASD A 129 3.851 47.919 14.071 0.50 52.10 H new HETATM 0 H21BASD A 129 5.737 48.959 14.646 0.50 52.10 H new HETATM 0 H14AASD A 129 1.348 54.140 16.394 0.50 56.63 H new HETATM 0 H14BASD A 129 2.095 54.727 17.161 0.50 56.63 H new HETATM 0 H12AASD A 129 2.853 49.346 15.649 0.50 55.15 H new HETATM 0 H12BASD A 129 4.934 50.311 16.431 0.50 55.15 H new HETATM 0 H11AASD A 129 2.185 49.653 14.273 0.50 55.15 H new HETATM 0 H11BASD A 129 3.763 50.147 15.414 0.50 55.15 H new HETATM 1021 O HOH A 130 -5.486 42.705 7.534 1.00 15.92 O HETATM 1022 O HOH A 131 6.174 33.926 12.492 1.00 23.34 O HETATM 1023 O HOH A 132 4.148 33.796 -5.964 1.00 31.98 O HETATM 1024 O HOH A 133 -1.952 44.072 19.881 1.00 24.42 O HETATM 1025 O HOH A 134 20.679 40.445 19.239 1.00 28.02 O HETATM 1026 O HOH A 135 -4.643 39.991 11.081 1.00 23.63 O HETATM 1027 O HOH A 136 -3.233 39.077 8.733 1.00 21.70 O HETATM 1028 O HOH A 137 -5.532 43.623 19.473 1.00 33.26 O HETATM 1029 O HOH A 138 0.838 64.376 3.564 1.00 34.09 O HETATM 1030 O HOH A 139 6.263 31.517 20.244 1.00 26.24 O HETATM 1031 O HOH A 140 0.970 35.619 12.675 1.00 15.42 O HETATM 1032 O HOH A 141 5.881 30.124 9.776 1.00 27.79 O HETATM 1033 O HOH A 142 -0.198 35.732 15.063 1.00 26.79 O HETATM 1034 O HOH A 143 -5.513 38.609 17.709 1.00 24.37 O HETATM 1035 O HOH A 144 -4.053 37.638 15.228 1.00 25.79 O HETATM 1036 O HOH A 145 -6.118 42.210 10.193 1.00 24.20 O HETATM 1037 O HOH A 146 -5.593 50.286 22.688 1.00 20.94 O HETATM 1038 O HOH A 147 -4.120 38.520 21.950 1.00 39.22 O HETATM 1039 O HOH A 148 17.422 56.238 9.068 1.00 44.13 O HETATM 1040 O HOH A 149 -4.788 39.812 4.703 1.00 37.76 O HETATM 1041 O HOH A 150 9.381 39.008 -8.112 1.00 38.75 O HETATM 1042 O HOH A 151 -3.252 62.899 5.206 1.00 23.04 O HETATM 1043 O HOH A 152 -5.364 57.618 21.175 1.00 23.23 O HETATM 1044 O HOH A 153 6.723 32.661 9.878 1.00 22.32 O HETATM 1045 O HOH A 154 -1.331 34.112 2.703 1.00 41.68 O HETATM 1046 O HOH A 155 -6.430 49.557 12.322 1.00 19.48 O HETATM 1047 O HOH A 156 -6.193 54.319 5.781 1.00 22.34 O HETATM 1048 O HOH A 157 -1.195 47.105 1.127 1.00 20.92 O HETATM 1049 O HOH A 158 9.949 36.222 6.898 1.00 19.13 O HETATM 1050 O HOH A 159 7.535 30.323 5.605 1.00 27.30 O HETATM 1051 O HOH A 160 -3.640 40.915 6.788 1.00 22.11 O HETATM 1052 O HOH A 161 -8.377 50.698 8.803 1.00 25.15 O HETATM 1053 O HOH A 162 -4.129 52.514 5.276 1.00 17.68 O HETATM 1054 O HOH A 163 3.507 34.120 12.471 0.50 17.29 O HETATM 1055 O HOH A 164 0.586 34.795 -0.281 1.00 29.09 O HETATM 1056 O HOH A 165 10.904 34.182 23.324 1.00 22.86 O HETATM 1057 O HOH A 166 15.545 49.044 8.026 1.00 26.02 O HETATM 1058 O HOH A 167 10.546 32.994 10.293 1.00 38.82 O HETATM 1059 O HOH A 168 -5.364 38.951 13.271 1.00 23.05 O HETATM 1060 O HOH A 169 2.118 41.631 -5.558 1.00 23.83 O HETATM 1061 O HOH A 170 -6.142 46.648 -3.113 1.00 21.81 O HETATM 1062 O HOH A 171 19.136 35.542 10.048 1.00 22.19 O HETATM 1063 O HOH A 172 9.471 31.792 6.652 1.00 39.41 O HETATM 1064 O HOH A 173 -7.198 44.424 1.257 1.00 45.68 O HETATM 1065 O HOH A 174 14.597 36.795 14.293 1.00 20.17 O HETATM 1066 O HOH A 175 -0.147 34.665 6.621 1.00 29.20 O HETATM 1067 O HOH A 176 -6.860 43.334 17.388 1.00 32.49 O HETATM 1068 O HOH A 177 -6.204 56.785 7.440 1.00 27.44 O HETATM 1069 O HOH A 178 7.055 66.975 15.292 1.00 40.65 O HETATM 1070 O HOH A 179 -7.843 44.570 13.592 1.00 39.81 O HETATM 1071 O HOH A 180 12.932 48.126 4.049 1.00 29.65 O HETATM 1072 O HOH A 181 11.793 31.809 5.375 1.00 31.59 O HETATM 1073 O HOH A 182 -7.057 43.285 6.119 1.00 33.59 O HETATM 1074 O HOH A 183 -6.569 41.615 3.817 1.00 45.12 O HETATM 1075 O HOH A 184 -8.439 50.278 18.242 1.00 34.07 O HETATM 1076 O HOH A 185 -0.425 35.589 -2.820 1.00 33.35 O HETATM 1077 O HOH A 186 20.594 38.559 6.274 1.00 30.18 O HETATM 1078 O HOH A 187 16.062 38.762 14.340 1.00 32.57 O HETATM 1079 O HOH A 188 -9.659 51.941 13.374 1.00 31.95 O HETATM 1080 O HOH A 189 8.080 32.299 16.655 1.00 35.53 O HETATM 1081 O HOH A 190 6.530 59.663 11.818 1.00 31.21 O HETATM 1082 O HOH A 191 16.293 30.137 -2.874 1.00 66.72 O HETATM 1083 O HOH A 192 7.242 54.831 15.728 1.00 60.53 O HETATM 1084 O HOH A 193 -8.069 45.336 -1.947 1.00 39.95 O HETATM 1085 O HOH A 194 -6.835 48.610 19.868 1.00 28.28 O HETATM 1086 O HOH A 195 5.576 35.880 21.924 1.00 28.90 O HETATM 1087 O HOH A 196 2.679 64.809 7.669 1.00 26.57 O HETATM 1088 O HOH A 197 -1.749 40.405 -3.093 1.00 31.98 O HETATM 1089 O HOH A 198 -2.469 41.264 -1.058 1.00 25.20 O CONECT 964 965 966 967 968 CONECT 965 964 CONECT 966 964 CONECT 967 964 CONECT 968 964 CONECT 969 970 971 972 973 CONECT 970 969 CONECT 971 969 CONECT 972 969 CONECT 973 969 CONECT 974 975 976 977 978 CONECT 975 974 CONECT 976 974 CONECT 977 974 CONECT 978 974 CONECT 979 981 1001 CONECT 980 982 1002 CONECT 981 979 999 1007 1015 CONECT 982 980 1000 1008 1016 CONECT 983 985 1015 CONECT 984 986 1016 CONECT 985 983 987 CONECT 986 984 988 CONECT 987 985 989 995 997 CONECT 988 986 990 996 998 CONECT 989 987 991 1013 CONECT 990 988 992 1014 CONECT 991 989 993 CONECT 992 990 994 CONECT 993 991 995 CONECT 994 992 996 CONECT 995 987 993 1019 CONECT 996 988 994 1020 CONECT 997 987 CONECT 998 988 CONECT 999 981 CONECT 1000 982 CONECT 1001 979 1003 CONECT 1002 980 1004 CONECT 1003 1001 1005 1017 CONECT 1004 1002 1006 1018 CONECT 1005 1003 1007 CONECT 1006 1004 1008 CONECT 1007 981 1005 1009 CONECT 1008 982 1006 1010 CONECT 1009 1007 1011 CONECT 1010 1008 1012 CONECT 1011 1009 1013 CONECT 1012 1010 1014 CONECT 1013 989 1011 1015 CONECT 1014 990 1012 1016 CONECT 1015 981 983 1013 CONECT 1016 982 984 1014 CONECT 1017 1003 CONECT 1018 1004 CONECT 1019 995 CONECT 1020 996 END